Atomic coordinates of intermediate and transition state in Figure 4: IM0 (14O) E+ZPE = -1201.66824 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O 64 64 14 Direct 0.021363714 0.249719673 0.504482438 0.021351985 0.375394708 0.499941567 0.021361130 0.500781256 0.494929370 0.021129109 0.627857210 0.490925028 0.083847820 0.312637876 0.502678282 0.083892435 0.438171978 0.498248994 0.083336977 0.563780997 0.491778053 0.086703901 0.688824004 0.493066813 0.146353548 0.249735497 0.504873469 0.146345661 0.375403279 0.501506136 0.146325723 0.501128725 0.496666170 0.146265780 0.625220204 0.485337768 0.208843121 0.312652684 0.503954766 0.208789780 0.438220769 0.500971252 0.209252766 0.563747096 0.495466058 0.205591087 0.688720159 0.493030051 0.271338333 0.249739398 0.505362259 0.271322797 0.375439350 0.503652982 0.271319157 0.500886310 0.501338841 0.271343448 0.627498972 0.496081395 0.333826122 0.312651338 0.505016848 0.333842015 0.438213241 0.503828947 0.333412742 0.563800337 0.503256731 0.337294351 0.688330658 0.486551200 0.396324284 0.249727585 0.505569037 0.396312959 0.375400971 0.504697157 0.396310985 0.501116252 0.504212322 0.396440625 0.625451465 0.507171982 0.458825349 0.312631228 0.505030451 0.458762111 0.438167720 0.503791931 0.459274059 0.563737041 0.503000377 0.455776876 0.688395327 0.486305287 0.521323273 0.249709811 0.505367890 0.521310140 0.375386741 0.503686422 0.521289394 0.500765212 0.501117572 0.521459456 0.627370951 0.495260892 0.583820959 0.312605651 0.504020445 0.583832141 0.438115935 0.500885611 0.583366919 0.563504626 0.494787320 0.588032225 0.687843795 0.490368346 0.646331255 0.249692998 0.504893053 0.646312127 0.375329681 0.501574820 0.646297138 0.500949166 0.496288584 0.646389783 0.624758395 0.483671043 0.708834461 0.312589663 0.502775439 0.708765751 0.438067474 0.498168352 0.709280650 0.563519681 0.490943979 0.705108830 0.690079376 0.491433053 0.771348040 0.249692668 0.504497655 0.771332575 0.375341219 0.500008637 0.771305643 0.500657191 0.494641696 0.771208621 0.627692981 0.489526268 0.833844108 0.312593591 0.502029790 0.833871231 0.438086320 0.497127847 0.833279580 0.563569790 0.492858421 0.837462915 0.688018024 0.490053053 0.896362208 0.249700772 0.504333966 0.896347267 0.375338527 0.499482358 0.896322238 0.501010869 0.494802158 0.896265233 0.624851636 0.495804477 0.958856706 0.312613206 0.501984960 0.958807791 0.438135742 0.497155245 0.959302943 0.563629679 0.493275932 0.954804892 0.690225583 0.490232592 0.021358810 0.291642404 0.502981964 0.021358788 0.417240104 0.498304707 0.021373018 0.542574290 0.493123632 0.020977857 0.671439622 0.491653183 0.083850794 0.354449922 0.501273447 0.083941726 0.480027072 0.496362773 0.082816868 0.605695129 0.488419230 0.110954036 0.729046450 0.513530961 0.146350514 0.291663778 0.503812021 0.146357176 0.417240708 0.500152047 0.146330351 0.543079834 0.494010414 0.146233257 0.665997589 0.481670011 0.208845643 0.354470086 0.503094908 0.208770771 0.480097786 0.499612037 0.209746229 0.605647162 0.491552482 0.182479205 0.728563928 0.515601404 0.271336787 0.291668393 0.504897608 0.271317087 0.417301230 0.503019865 0.271345637 0.542728629 0.500361926 0.271462621 0.671094076 0.491768404 0.333813037 0.354471570 0.504688552 0.333874633 0.480094269 0.503682025 0.333025604 0.605774139 0.503852200 0.360912948 0.726327467 0.450147735 0.396322309 0.291659739 0.505350711 0.396297923 0.417244197 0.504502717 0.396337393 0.543096702 0.504830601 0.396606691 0.666384508 0.505737535 0.458813120 0.354449290 0.504709495 0.458724329 0.480041687 0.503601984 0.459801425 0.605718535 0.503481922 0.432255635 0.726387796 0.450427816 0.521319466 0.291638009 0.504919722 0.521292201 0.417240681 0.502995062 0.521281067 0.542597477 0.499989497 0.521745004 0.671089186 0.490940499 0.583800356 0.354418328 0.503177512 0.583839755 0.479977952 0.499378241 0.582919779 0.605409033 0.490466610 0.618500821 0.728969418 0.513286756 0.646324641 0.291620289 0.503888234 0.646285575 0.417157632 0.500130597 0.646278390 0.542879562 0.493353949 0.646333825 0.665570121 0.479508992 0.708825610 0.354397889 0.501379905 0.708712981 0.479908887 0.496100788 0.709712706 0.605384582 0.487011517 0.684081668 0.729610620 0.511639424 0.771340950 0.291613723 0.503051471 0.771320584 0.417178127 0.498310402 0.771278806 0.542440500 0.492601719 0.771248448 0.671368908 0.489599191 0.833837542 0.354398631 0.500403750 0.833898163 0.479932733 0.495426986 0.832718002 0.605497164 0.492910084 0.868367612 0.729949353 0.476123183 0.896355927 0.291623970 0.502694891 0.896347933 0.417165077 0.497822846 0.896287693 0.542956154 0.493778958 0.896026175 0.665595011 0.497465729 0.958862797 0.354419839 0.500351074 0.958777052 0.479989820 0.495539202 0.959722627 0.605499911 0.493619888 0.933990998 0.730326657 0.476914105 0.083863207 0.230835223 0.505231314 0.208848498 0.230845828 0.505472482 0.333826312 0.230840580 0.505649458 0.458815404 0.230828548 0.505656672 0.583819103 0.230811982 0.505458846 0.708838125 0.230804674 0.505228530 0.833856861 0.230808026 0.505073383 0.958870315 0.230821185 0.505089454 0.833318027 0.758936145 0.462478804 0.463676753 0.753447190 0.414961751 0.214029583 0.757820827 0.539792944 0.583204993 0.756710069 0.536391665 0.329556114 0.753260653 0.414323603 0.080271940 0.758975320 0.534602537 IM1 E+ZPE = -1255.95902 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H C 64 64 14 8 3 Direct 0.021365409 0.249719646 0.504485918 0.021349035 0.375395532 0.499941503 0.021355911 0.500778948 0.494930002 0.021124910 0.627851331 0.490931451 0.083849242 0.312638069 0.502681731 0.083886981 0.438171374 0.498248140 0.083334438 0.563777755 0.491782514 0.086709284 0.688824993 0.493072760 0.146354143 0.249734536 0.504874355 0.146346375 0.375404350 0.501505092 0.146326901 0.501127351 0.496670916 0.146268861 0.625216413 0.485342102 0.208841027 0.312653316 0.503955051 0.208792374 0.438221373 0.500970840 0.209251291 0.563745118 0.495467228 0.205593561 0.688713236 0.493027646 0.271336620 0.249737475 0.505362259 0.271322845 0.375442317 0.503653868 0.271318205 0.500885540 0.501342542 0.271344995 0.627497104 0.496082439 0.333825051 0.312650926 0.505018841 0.333842895 0.438210824 0.503824517 0.333414574 0.563799623 0.503256667 0.337298681 0.688330053 0.486554364 0.396324570 0.249725442 0.505569575 0.396312436 0.375398306 0.504697790 0.396311675 0.501115153 0.504207197 0.396441601 0.625451245 0.507173881 0.458827442 0.312628756 0.505033299 0.458761111 0.438165357 0.503787819 0.459273155 0.563737371 0.502997530 0.455776353 0.688393789 0.486307090 0.521322321 0.249707283 0.505369377 0.521309617 0.375385614 0.503687561 0.521289869 0.500764827 0.501116212 0.521457030 0.627370237 0.495262253 0.583821911 0.312602465 0.504020856 0.583833616 0.438112775 0.500884883 0.583367966 0.563504021 0.494790484 0.588032178 0.687844839 0.490369643 0.646334300 0.249690415 0.504893654 0.646310889 0.375329846 0.501574472 0.646298470 0.500949221 0.496291242 0.646391210 0.624759659 0.483672910 0.708834984 0.312589388 0.502774711 0.708764323 0.438067693 0.498169016 0.709279936 0.563521439 0.490945339 0.705103501 0.690083222 0.491435837 0.771347945 0.249689591 0.504496706 0.771330767 0.375340999 0.500008890 0.771300742 0.500656367 0.494643183 0.771210191 0.627692706 0.489528324 0.833840968 0.312591833 0.502031625 0.833870755 0.438083957 0.497131106 0.833279009 0.563568526 0.492856301 0.837457871 0.688011925 0.490064031 0.896363255 0.249700113 0.504335041 0.896348504 0.375339571 0.499481314 0.896322809 0.501010264 0.494802791 0.896268564 0.624851032 0.495808052 0.958856611 0.312612492 0.501982461 0.958806078 0.438133737 0.497155181 0.959305131 0.563628690 0.493277830 0.954818025 0.690215968 0.490242653 0.021359198 0.291643421 0.502982977 0.021355233 0.417241066 0.498304327 0.021370080 0.542574565 0.493123632 0.020978269 0.671440940 0.491653594 0.083849902 0.354451213 0.501274238 0.083940328 0.480027622 0.496363500 0.082817278 0.605696008 0.488420116 0.110964266 0.729047769 0.513526500 0.146351633 0.291664245 0.503815343 0.146355166 0.417243950 0.500148472 0.146327520 0.543078736 0.494012945 0.146236017 0.665995721 0.481674187 0.208845120 0.354472559 0.503092820 0.208769629 0.480098335 0.499612860 0.209747751 0.605647766 0.491551945 0.182460885 0.728567499 0.515602638 0.271334764 0.291667569 0.504897165 0.271317920 0.417303840 0.503017018 0.271345946 0.542728190 0.500363761 0.271463644 0.671093251 0.491770429 0.333808278 0.354472256 0.504694942 0.333871850 0.480092841 0.503679462 0.333026318 0.605774853 0.503851820 0.360911425 0.726326423 0.450147134 0.396322000 0.291659107 0.505353875 0.396297733 0.417245022 0.504503255 0.396338012 0.543097691 0.504826014 0.396608238 0.666384673 0.505741015 0.458815499 0.354449097 0.504707502 0.458725091 0.480040479 0.503596416 0.459801473 0.605719414 0.503482396 0.432256586 0.726387357 0.450425570 0.521318895 0.291635454 0.504923392 0.521289061 0.417240626 0.502993512 0.521281019 0.542598411 0.499992629 0.521746051 0.671094076 0.490941005 0.583798452 0.354419015 0.503179315 0.583843038 0.479979875 0.499372230 0.582920445 0.605410296 0.490467211 0.618496776 0.728973100 0.513289635 0.646325783 0.291619025 0.503888677 0.646290619 0.417159500 0.500129806 0.646282910 0.542881210 0.493353601 0.646336489 0.665572813 0.479512915 0.708823660 0.354400142 0.501378956 0.708712219 0.479910810 0.496102085 0.709714181 0.605386396 0.487013130 0.684083096 0.729612928 0.511631831 0.771338999 0.291611360 0.503052641 0.771318396 0.417179830 0.498313281 0.771275523 0.542441929 0.492601814 0.771246497 0.671373963 0.489595489 0.833838018 0.354398933 0.500403876 0.833896831 0.479934656 0.495430403 0.832723236 0.605499801 0.492908502 0.868358285 0.729940123 0.476127169 0.896355642 0.291622542 0.502698530 0.896351930 0.417165517 0.497825250 0.896289501 0.542958902 0.493778009 0.896036833 0.665598967 0.497462660 0.958862987 0.354420526 0.500351201 0.958777813 0.479988611 0.495541258 0.959719868 0.605500680 0.493623558 0.933973012 0.730331767 0.476909549 0.083866800 0.230838547 0.505227612 0.208848950 0.230845745 0.505476405 0.333826907 0.230840938 0.505648003 0.458815261 0.230826954 0.505660658 0.583820721 0.230811020 0.505458340 0.708839552 0.230807531 0.505226031 0.833859050 0.230809784 0.505066581 0.958874312 0.230824070 0.505090403 0.833313745 0.758936694 0.462449065 0.463679418 0.753446915 0.414958935 0.214025016 0.757817090 0.539787313 0.583205802 0.756711772 0.536390653 0.329553331 0.753258291 0.414323477 0.080254905 0.758979661 0.534602600 0.934224537 0.813293172 0.559661212 0.817953851 0.838635330 0.544971077 0.839418874 0.880171719 0.608239176 0.875500826 0.872753498 0.501971673 0.017170186 0.845481249 0.659275831 0.995527835 0.876843347 0.570856929 0.960792110 0.884316787 0.677909059 0.899097963 0.821014247 0.665411801 0.917075415 0.836015577 0.605386796 0.859220100 0.858005352 0.562979034 0.975824250 0.861985861 0.629899483 TS1 E+ZPE = -1254.95851 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H C 64 64 14 8 3 Direct 0.015373452 0.253613919 0.507477690 0.015359032 0.379291481 0.506007303 0.015327554 0.504633085 0.499054817 0.015190103 0.631479810 0.484819620 0.077856290 0.316536518 0.507944049 0.077881122 0.442056664 0.505297909 0.077336608 0.567477827 0.493809615 0.080939635 0.692172432 0.475557611 0.140368661 0.253639496 0.508266080 0.140354006 0.379299750 0.508721398 0.140323838 0.504952147 0.503122337 0.140424429 0.628550335 0.483209398 0.202857783 0.316552644 0.509643961 0.202803395 0.442097625 0.508836461 0.203330737 0.567457552 0.498631358 0.199854752 0.692180399 0.475256554 0.265352614 0.253643809 0.508852786 0.265346404 0.379331151 0.510870648 0.265374359 0.504742204 0.507685892 0.265449684 0.631185692 0.490566171 0.327844114 0.316551188 0.510382840 0.327892245 0.442096498 0.511080211 0.327501562 0.567692055 0.504753660 0.331566771 0.691405736 0.468752648 0.390331546 0.253631611 0.508882525 0.390349890 0.379293349 0.511105046 0.390372896 0.505015498 0.509064721 0.390535203 0.629401700 0.500727521 0.452842794 0.316528523 0.509751020 0.452823380 0.442061938 0.509618999 0.453323766 0.567599914 0.502656105 0.449885681 0.691478428 0.469889645 0.515330678 0.253606941 0.508376904 0.515350139 0.379285300 0.508908435 0.515334485 0.504626271 0.504006334 0.515443070 0.630958717 0.487325702 0.577835264 0.316501710 0.507980811 0.577885702 0.441998835 0.505051838 0.577375228 0.567219093 0.492267128 0.581806186 0.691262881 0.475203183 0.640342514 0.253592848 0.507546310 0.640351222 0.379230795 0.505776291 0.640345274 0.504783358 0.497265721 0.640279752 0.628221382 0.474495277 0.702850003 0.316491161 0.506205666 0.702817313 0.441960758 0.501243772 0.703297619 0.567273488 0.486489477 0.698749320 0.693616263 0.477037014 0.765358871 0.253590046 0.507007249 0.765362011 0.379245904 0.503883963 0.765367388 0.504549569 0.494648561 0.765067566 0.631557062 0.478696874 0.827857937 0.316494952 0.505610229 0.827907233 0.441990977 0.500296944 0.827312632 0.567512717 0.487620495 0.830752811 0.692572592 0.478668622 0.890367376 0.253597436 0.507031198 0.890368614 0.379237910 0.504066286 0.890325408 0.504917697 0.495735351 0.890316082 0.628909452 0.484373034 0.952865681 0.316509925 0.506319875 0.952809628 0.442032461 0.502039123 0.953282226 0.567480299 0.490867481 0.948966038 0.693737526 0.479829980 0.015370294 0.295526952 0.507213838 0.015356300 0.421122812 0.504646601 0.015335362 0.546378757 0.494885489 0.015269261 0.675102716 0.480708346 0.077863011 0.358337986 0.507727874 0.077912135 0.483889286 0.502833239 0.076905521 0.609295641 0.487288561 0.104965117 0.733121519 0.475580389 0.140367305 0.295555111 0.508757654 0.140354577 0.421124762 0.507956102 0.140348355 0.546854301 0.498736930 0.140550513 0.669086788 0.473491407 0.202859067 0.358356365 0.510083207 0.202787502 0.483957691 0.507060336 0.203872211 0.609239048 0.491000071 0.175935773 0.733268056 0.481607529 0.265352209 0.295556787 0.509828815 0.265342883 0.421179157 0.510832241 0.265426392 0.546555458 0.504620501 0.265542662 0.674544150 0.477729387 0.327837619 0.358355871 0.511205208 0.327927956 0.483967142 0.510284670 0.327095034 0.609657176 0.500747516 0.355317435 0.727667563 0.424375015 0.390334449 0.295546650 0.509872031 0.390350104 0.421123993 0.511326599 0.390391287 0.546989025 0.507282332 0.390592303 0.670231832 0.493100253 0.452845506 0.358332986 0.510288119 0.452771276 0.483918956 0.508520251 0.453793651 0.609531683 0.499063296 0.426611112 0.727973000 0.426335678 0.515328584 0.295522090 0.508862846 0.515341717 0.421120669 0.508294933 0.515296799 0.546404086 0.500364077 0.515590863 0.674385471 0.477553644 0.577832980 0.358301805 0.507716421 0.577884512 0.483824616 0.502320754 0.576846197 0.608944271 0.484067928 0.611446499 0.732559546 0.494471869 0.640339326 0.295505826 0.507187738 0.640337803 0.421035148 0.504092925 0.640307588 0.546610732 0.491552387 0.640048878 0.668851626 0.466480330 0.702857473 0.358284031 0.505265165 0.702784909 0.483757474 0.497644920 0.703671100 0.608964601 0.478769544 0.677055754 0.733404098 0.493668799 0.765355683 0.295499123 0.506117209 0.765368388 0.421056988 0.501787546 0.765362916 0.546253813 0.489463469 0.764693561 0.674999201 0.476744278 0.827858508 0.358283701 0.504471713 0.827944729 0.483798847 0.496861496 0.826783791 0.609372948 0.483084432 0.856617293 0.732912290 0.470186177 0.890367186 0.295508106 0.506229172 0.890373372 0.421044159 0.502166556 0.890301521 0.546813148 0.491363863 0.890377179 0.669588981 0.482579160 0.952879385 0.358304910 0.505459352 0.952761664 0.483859231 0.499118122 0.953777568 0.609315696 0.486838368 0.925580647 0.733918818 0.471170147 0.077885072 0.234720074 0.507755809 0.202863873 0.234731557 0.508282595 0.327835145 0.234732931 0.508488582 0.452817670 0.234714222 0.508354126 0.577827983 0.234700101 0.507923358 0.702847861 0.234688920 0.507497178 0.827869547 0.234684113 0.507334343 0.952879671 0.234694799 0.507442541 0.824675660 0.763990983 0.459524079 0.458285135 0.753556530 0.385804013 0.206561810 0.764243124 0.492870126 0.575552454 0.760649314 0.514397906 0.324314598 0.752837196 0.381635350 0.073314224 0.764357243 0.477939550 0.943294488 0.759546413 0.516473695 0.892355217 0.787096407 0.608784026 0.981730957 0.749562559 0.688239887 0.045149681 0.778192761 0.635994894 0.991382281 0.798579916 0.717013363 0.926790596 0.826539630 0.476719158 0.951057611 0.851415914 0.573982399 0.012141411 0.825396400 0.512570687 0.945060400 0.790241759 0.590311957 0.993485464 0.778115070 0.660439814 0.959932565 0.824805307 0.534792674 TS1# E+ZPE = -1246.97 eV 1.00000000000000 20.0422000000000011 0.0000000000000000 0.0000000000000000 0.0000000000000000 34.7141000000000020 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.0722000000000005 B N O H C 64 64 14 6 3 Direct 0.7800012495755844 0.2536838334537325 0.5042449712548295 0.7799864813647485 0.3793774444540640 0.5048391443970907 0.7799621827306062 0.5047787848782170 0.5007820149251407 0.7799461699535881 0.6316589521819435 0.4915196693922924 0.8424910880723460 0.3166024074491091 0.5052499462974558 0.8425092853408004 0.4421295334525256 0.5045752274025359 0.8420597581585957 0.5676092134403443 0.4963507115411501 0.8457534346595028 0.6922796350422781 0.4889700965259661 0.9049896801536966 0.2536947926556180 0.5045198723256320 0.9049942024007447 0.3793453539144675 0.5063015703041691 0.9049767977055437 0.5050010193627652 0.5032027675111550 0.9052418431192907 0.6287602715283713 0.4875017065545557 0.9674960302464386 0.3165932235018586 0.5060808901505409 0.9674409181449648 0.4421225868941369 0.5072355652878004 0.9680211631094674 0.5675079261077136 0.5010747824370584 0.9644337177149069 0.6923975795316748 0.4912484491917610 0.0299708105383819 0.2536822042200558 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0.0917440372601224 0.6096648086341026 0.5087094274340058 0.1196254505423235 0.7295028311353853 0.4480464064582285 0.1549878868908891 0.2955788729201399 0.5063202760188066 0.1549812678039611 0.4211301927570301 0.5096718107967022 0.1550223172669556 0.5469785751920827 0.5113555699309792 0.1552436785861940 0.6703361578188255 0.5080958254077244 0.2174919823967774 0.3583542407800570 0.5076597241391766 0.2173962707832129 0.4839249259926193 0.5098131859873390 0.2184294081544366 0.6096047079348973 0.5083857631197271 0.1908677472092873 0.7296796836488934 0.4487342178527525 0.2799913845864041 0.2955617670516617 0.5055947480422627 0.2799761002015812 0.4211492098599897 0.5076974935713658 0.2799256399517850 0.5464714508432603 0.5056606921850020 0.2802068287959731 0.6748386048582546 0.4924905925607313 0.3424849675861021 0.3583516901547888 0.5057705918128124 0.3425218663575761 0.4838875787162905 0.5047469759920928 0.3414124318982278 0.6092019077872012 0.4937254622315076 0.3768805460688418 0.7327053031001228 0.5121285689998866 0.4049966451342187 0.2955608849292206 0.5044550358697063 0.4049937091593176 0.4211120013207767 0.5044679256555861 0.4049192912073672 0.5467808782633683 0.4975038315139316 0.4045167968337989 0.6692500462183336 0.4792931589112610 0.4675081734725072 0.3583543664712105 0.5040732996782015 0.4674238945937763 0.4838940872778696 0.5007973098063961 0.4682233950275337 0.6092334119983303 0.4884128812972254 0.4424278992390714 0.7333951395237746 0.5095611756841135 0.5300092006752289 0.2955681290263666 0.5037386508948045 0.5300096785071351 0.4211590484992112 0.5026654408265464 0.5299995443271924 0.5464784581876186 0.4959924583176715 0.5291867449584606 0.6751261853757534 0.4877867614211913 0.5925099158462073 0.3583660059361868 0.5035756950791379 0.5925786324006638 0.4839541378442784 0.5003079763695351 0.5914537248059588 0.6096921302615319 0.4941110515131960 0.6208809769531938 0.7321093997677862 0.4664804709408371 0.6550198190194576 0.2955810932993695 0.5040117583796313 0.6549930178918855 0.4211545621435972 0.5029212676669564 0.6549465437825622 0.5470432592296627 0.4977001390773445 0.6550258052489614 0.6700807564700501 0.4957441716193948 0.7175064615789639 0.3583935391122112 0.5043626525075376 0.7173860508119573 0.4840030801779925 0.5012487032564606 0.7184330999341935 0.6096160508507829 0.4952908424314471 0.6900090012402000 0.7326051344504140 0.4636545451772874 0.8425028646901016 0.2347817510731520 0.5040867343432888 0.9674727250705076 0.2347857184606084 0.5042299650484855 0.0924647501347861 0.2347720835281316 0.5044213257035647 0.2174719519361783 0.2347521940001219 0.5045264047053292 0.3424799076136664 0.2347431068862178 0.5042703179318431 0.4674973659388457 0.2347458463646123 0.5039409935889559 0.5925180592806499 0.2347546194725774 0.5038253108999174 0.7175084827720276 0.2347707377703058 0.5039636865972699 0.5910815480430051 0.7629381925171422 0.4459653570988595 0.2222797774491743 0.7562859271786800 0.4115088939024321 0.9711471314428679 0.7625502097971735 0.5318338619970790 0.3415635211201317 0.7605406713061570 0.5353144172431156 0.0881169348657883 0.7558691673844922 0.4100234754718912 0.8371944342880648 0.7630400238228009 0.5206639635064387 0.7052777144912358 0.7633478424361548 0.4838387642293068 0.7618463802915266 0.7971950577254183 0.6309094362325697 0.7236537114076405 0.8439212920795937 0.6241041479393576 0.6749876700107205 0.8029800610734332 0.6529026811419341 0.6778581205685601 0.8155817320345704 0.3815313262468081 0.7138958587138400 0.8576677371434808 0.4422437327223422 0.7017022999424299 0.8065118383263279 0.5163404433054478 0.7165619606271330 0.8128191044961780 0.6106662609841059 0.6971324286835225 0.8274396046558081 0.4438584805749203 IM2 E+ZPE = -1257.23167 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H C 64 64 14 8 3 Direct 0.022785249 0.251816520 0.499177948 0.022746280 0.377478175 0.502212334 0.022772619 0.502855905 0.500803007 0.022884369 0.629574610 0.494140947 0.085264197 0.314700493 0.502208886 0.085305725 0.440203825 0.504505406 0.084933350 0.565588011 0.499007140 0.088299459 0.690039157 0.492522374 0.147776003 0.251806410 0.500246166 0.147748024 0.377415154 0.505709948 0.147825371 0.503030409 0.505839280 0.148097655 0.626747111 0.493405074 0.210269431 0.314683213 0.504243073 0.210240048 0.440162342 0.509137581 0.210866768 0.565546308 0.505677267 0.206935125 0.690723930 0.495239980 0.272788744 0.251790339 0.500848880 0.272769877 0.377402214 0.508323723 0.272834567 0.502776125 0.511778721 0.272870159 0.629474666 0.504147403 0.335272250 0.314657114 0.505146337 0.335325068 0.440137425 0.511764580 0.334916232 0.565768723 0.513447155 0.338811854 0.690109321 0.489165354 0.397786567 0.251790531 0.500850367 0.397778121 0.377373341 0.508407054 0.397809383 0.503065573 0.513563990 0.397939857 0.627474796 0.514259811 0.460268503 0.314663625 0.504201945 0.460240762 0.440139046 0.509889906 0.460736342 0.565698559 0.511448812 0.457167070 0.690098442 0.488575232 0.522786127 0.251788416 0.500029074 0.522766903 0.377415841 0.505606780 0.522749678 0.502741840 0.507978248 0.522820577 0.629272470 0.500706957 0.585257452 0.314679476 0.501754169 0.585289999 0.440157013 0.504563681 0.584730372 0.565441199 0.500549026 0.589282858 0.689732841 0.492171141 0.647786400 0.251809185 0.498749679 0.647742671 0.377422846 0.501676754 0.647738532 0.503009200 0.500459083 0.647598494 0.626580904 0.487350284 0.710267290 0.314701537 0.499371186 0.710227605 0.440191875 0.500045589 0.710686308 0.565629879 0.494129020 0.706543848 0.691619580 0.491852020 0.772791385 0.251811300 0.497933543 0.772749464 0.377474576 0.499344579 0.772775159 0.502853817 0.497294099 0.772464297 0.630109275 0.490844196 0.835266659 0.314719970 0.498721206 0.835313291 0.440243880 0.498854745 0.834724876 0.565948117 0.494957400 0.838323982 0.691766722 0.492909830 0.897785710 0.251818965 0.498180975 0.897758588 0.377463560 0.499703025 0.897743456 0.503212605 0.497964136 0.897569111 0.627548312 0.496595747 0.960277163 0.314717003 0.499996204 0.960213306 0.440259402 0.500608029 0.960666014 0.565840151 0.496696858 0.957056725 0.691655459 0.490989694 0.022775144 0.293712410 0.500503659 0.022763085 0.419294973 0.502443979 0.022802070 0.544597127 0.498696466 0.023549607 0.672778894 0.492731873 0.085247370 0.356484241 0.503516659 0.085378415 0.482028316 0.503896523 0.084700906 0.607357694 0.494845754 0.111237751 0.731076045 0.502140645 0.147775516 0.293699636 0.502424112 0.147779608 0.419222913 0.506772694 0.147960543 0.544921739 0.503435004 0.148430845 0.667461311 0.487949771 0.210268432 0.356459297 0.506403618 0.210272857 0.482005678 0.509527917 0.211535076 0.607415386 0.501114978 0.181886317 0.731540106 0.508629967 0.272772280 0.293678098 0.503661999 0.272784271 0.419225935 0.510368824 0.272938584 0.544604160 0.511246621 0.272909796 0.673157956 0.496405135 0.335274249 0.356431687 0.507726260 0.335389258 0.481996942 0.513470471 0.334523551 0.607794118 0.512833653 0.362443084 0.727518554 0.449473933 0.397772815 0.293674938 0.503720116 0.397782356 0.419181403 0.510675544 0.397815141 0.545054594 0.514689440 0.398014515 0.668423059 0.509952483 0.460275974 0.356441357 0.506395867 0.460199317 0.481991063 0.511381679 0.461198709 0.607695658 0.510929272 0.433565936 0.727581191 0.449703521 0.522762478 0.293679004 0.502204109 0.522755959 0.419233875 0.507013260 0.522662648 0.544548226 0.507410113 0.522944674 0.672940870 0.494185302 0.585236848 0.356461934 0.503078583 0.585279483 0.481990404 0.504406383 0.584109171 0.607279838 0.495643730 0.619731373 0.731112858 0.511545589 0.647763275 0.293704224 0.499852509 0.647739578 0.419222611 0.501975311 0.647637227 0.544885256 0.497850338 0.647201126 0.667338674 0.482314581 0.710244022 0.356484269 0.499950963 0.710169744 0.482000843 0.499009418 0.710940261 0.607382254 0.489665059 0.685187362 0.731661479 0.508943141 0.772773493 0.293707850 0.498411893 0.772764167 0.419281924 0.499192501 0.772741898 0.544588226 0.495177340 0.771799748 0.673326855 0.490673136 0.835250957 0.356500560 0.499025331 0.835343459 0.482055074 0.497944932 0.834121329 0.607802470 0.494106463 0.862839668 0.730966486 0.488689947 0.897775147 0.293720460 0.498853417 0.897769247 0.419260880 0.499593688 0.897699489 0.545115803 0.496521368 0.897565114 0.668208171 0.498112608 0.960264411 0.356498115 0.500564338 0.960192846 0.482079194 0.499771012 0.961116818 0.607665933 0.495674513 0.934347683 0.730082154 0.480861690 0.085282171 0.232902757 0.498946429 0.210280827 0.232885917 0.499471475 0.335284765 0.232879021 0.499642883 0.460278638 0.232879241 0.499390706 0.585290665 0.232884323 0.498622025 0.710291700 0.232900367 0.497855052 0.835287310 0.232891164 0.497645964 0.960293056 0.232899351 0.498138455 0.832193538 0.760287999 0.440456825 0.464995810 0.754020316 0.411756620 0.212163842 0.762059630 0.526408083 0.584599803 0.759388888 0.532342020 0.331051610 0.753841856 0.411202911 0.078193037 0.761720182 0.511714878 0.958442446 0.755626838 0.489504343 0.780262584 0.781892669 0.548988073 0.900675255 0.796026700 0.580468842 0.906005538 0.824359872 0.481067835 0.855598819 0.839642628 0.571666011 0.727826342 0.801851311 0.408757540 0.752693715 0.843590060 0.468759165 0.801315203 0.827736156 0.376629575 0.812317322 0.793374639 0.495816499 0.872466438 0.814273382 0.534078694 0.771104889 0.818030431 0.433359569 TS2 E+ZPE = -1255.86286 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H C 64 64 14 8 3 Direct 0.025415387 0.253148924 0.509690941 0.025407292 0.378802942 0.503227941 0.025429888 0.504142980 0.495562265 0.025548106 0.630828773 0.486457998 0.087928452 0.316041166 0.507333868 0.087972437 0.441535927 0.501133391 0.087593697 0.566913437 0.491585796 0.090888432 0.691402330 0.482367668 0.150432247 0.253147962 0.510523497 0.150426228 0.378780085 0.505634304 0.150501326 0.504380889 0.498747402 0.150731486 0.628125943 0.484176442 0.212946587 0.316043638 0.508912042 0.212928149 0.441532548 0.503973432 0.213539713 0.566932832 0.495925267 0.209514093 0.692199904 0.484196120 0.275432687 0.253136204 0.511050947 0.275451459 0.378793409 0.507293342 0.275520240 0.504153474 0.502401396 0.275513079 0.630944266 0.492749716 0.337933609 0.316040479 0.509441421 0.338004556 0.441538729 0.505269057 0.337563363 0.567146017 0.501338303 0.341582773 0.691707052 0.479186581 0.400425205 0.253140407 0.511023106 0.400452565 0.378774371 0.506969981 0.400457323 0.504456493 0.502788315 0.400524035 0.628793794 0.502149345 0.462933549 0.316038968 0.508463020 0.462909567 0.441546504 0.503284033 0.463357231 0.567069315 0.498687007 0.459951218 0.691518702 0.480749790 0.525430807 0.253146122 0.510403340 0.525426097 0.378795277 0.504569344 0.525401353 0.504152375 0.497467342 0.525391884 0.630645368 0.489037098 0.587925448 0.316040809 0.506671614 0.587943387 0.441524389 0.498949498 0.587425015 0.566876569 0.488331248 0.591528171 0.691220244 0.483887787 0.650420851 0.253159528 0.509654401 0.650404625 0.378768464 0.501849997 0.650375551 0.504356933 0.491504774 0.650270154 0.628217481 0.475002067 0.712917014 0.316045177 0.505294208 0.712859058 0.441523043 0.496045518 0.713284215 0.566979755 0.484051255 0.709301872 0.692437539 0.487427636 0.775406516 0.253157578 0.509219900 0.775413083 0.378792475 0.500577752 0.775400283 0.504163639 0.490657001 0.775189584 0.631173385 0.482126152 0.837909722 0.316042649 0.504904379 0.837939224 0.441542246 0.496212340 0.837408194 0.567172335 0.487414222 0.840737313 0.692383968 0.484936613 0.900407837 0.253160572 0.509173742 0.900406504 0.378775992 0.501206155 0.900374052 0.504476493 0.492900719 0.900445998 0.628745333 0.489261720 0.962926222 0.316046083 0.505682645 0.962861413 0.441552081 0.498294393 0.963361419 0.567066018 0.490323453 0.959778585 0.692856655 0.484643655 0.025424767 0.295034650 0.507486105 0.025416961 0.420606553 0.500934237 0.025474989 0.545869641 0.492484536 0.026000002 0.674099155 0.484382968 0.087910888 0.357819503 0.505477955 0.088039654 0.483339511 0.498536953 0.087335427 0.608680702 0.486773544 0.113391218 0.732394273 0.489250869 0.150438385 0.295041737 0.509036596 0.150451839 0.420573614 0.503739699 0.150612861 0.546258428 0.495296579 0.150961897 0.668806736 0.478096596 0.212942947 0.357823046 0.507507681 0.212953511 0.483355555 0.501988693 0.214165791 0.608789987 0.490902282 0.184198295 0.733070200 0.495940927 0.275438754 0.295034705 0.510025912 0.275467185 0.420608311 0.505844405 0.275595279 0.545949970 0.500516187 0.275496901 0.674652885 0.485302936 0.337945291 0.357820272 0.508227768 0.338065201 0.483373796 0.504059959 0.337109109 0.609128225 0.500345823 0.365847195 0.729522599 0.442483261 0.400431961 0.295039512 0.509871493 0.400464937 0.420576828 0.505590202 0.400451233 0.546408702 0.502218124 0.400461225 0.669683870 0.499479763 0.462948300 0.357817937 0.506847546 0.462865934 0.483382917 0.501618257 0.463783435 0.608984600 0.498391202 0.437138634 0.729642928 0.445500975 0.525437136 0.295037946 0.508565713 0.525425573 0.420605344 0.502418702 0.525350534 0.545935794 0.494986854 0.525373184 0.674120144 0.485157723 0.587906938 0.357811563 0.504337952 0.587932967 0.483333192 0.495703650 0.586859963 0.608720922 0.482938871 0.619003824 0.730545007 0.514493291 0.650422088 0.295040172 0.507123515 0.650392253 0.420549164 0.498733165 0.650302273 0.546210791 0.486919042 0.649999262 0.669083382 0.470802463 0.712912303 0.357810574 0.502462202 0.712811046 0.483313302 0.492247101 0.713586369 0.608745262 0.478864328 0.686263744 0.730517424 0.515374314 0.775410037 0.295036353 0.506349392 0.775397380 0.420584987 0.497356392 0.775370496 0.545903542 0.487040844 0.774673638 0.674469316 0.483892723 0.837903536 0.357806920 0.502051398 0.837958638 0.483345115 0.493087282 0.836900575 0.609046523 0.486004800 0.864498707 0.731747687 0.474094406 0.900416402 0.295041380 0.506428137 0.900400318 0.420558367 0.498467605 0.900351498 0.546367658 0.490314753 0.900499577 0.669381126 0.491058093 0.962916990 0.357815217 0.503276535 0.962821158 0.483361159 0.495596022 0.963879030 0.608867624 0.488748032 0.936028516 0.731465437 0.475819026 0.087917930 0.234231480 0.510931423 0.212929243 0.234221535 0.511399807 0.337933181 0.234214310 0.511580105 0.462931789 0.234222387 0.511440207 0.587936107 0.234228238 0.510995804 0.712909877 0.234235930 0.510624292 0.837905154 0.234235683 0.510425391 0.962907474 0.234237194 0.510461932 0.834012078 0.763484340 0.453620418 0.469355536 0.756875452 0.411654022 0.214046190 0.763883072 0.512198574 0.585241892 0.757466160 0.547163701 0.335267064 0.756481774 0.405303490 0.080046050 0.763120663 0.496586857 0.958737177 0.757539621 0.468893811 0.844357642 0.796415377 0.590272917 0.865051530 0.835371737 0.454066372 0.777016260 0.840254050 0.435925856 0.816058893 0.865879777 0.523367875 0.716870617 0.765736240 0.540825635 0.731474412 0.787508820 0.646229484 0.697666990 0.817357965 0.555781204 0.802383163 0.806819062 0.550611107 0.816403301 0.838325059 0.486540349 0.737265444 0.797752671 0.577760600 IM3 E+ZPE = -1256.90321 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H C 64 64 14 8 3 Direct 0.025091461 0.251735532 0.505395952 0.025142325 0.377337133 0.496943436 0.025241283 0.502614314 0.489128656 0.025352354 0.629354667 0.486958367 0.087622682 0.314608845 0.502345557 0.087734312 0.440048580 0.495202396 0.087412179 0.565447848 0.488358867 0.090657123 0.690019487 0.494906718 0.150107253 0.251727455 0.506614446 0.150156537 0.377334715 0.501052907 0.150263980 0.502918047 0.495246941 0.150498542 0.626812275 0.487898931 0.212633394 0.314625603 0.505481783 0.212645980 0.440102673 0.501499841 0.213213910 0.565494111 0.497670514 0.209054201 0.690693106 0.498330966 0.275132294 0.251736164 0.507885267 0.275150447 0.377395539 0.505668472 0.275182446 0.502752664 0.504031422 0.275023233 0.629472798 0.502048550 0.337639354 0.314651207 0.507825600 0.337703686 0.440170172 0.506964982 0.337144202 0.565754108 0.508846047 0.340854796 0.690383494 0.494001650 0.400144082 0.251755861 0.508428029 0.400146890 0.377418148 0.507874416 0.400140038 0.503139418 0.509018531 0.399952084 0.627463148 0.514929532 0.462644766 0.314678048 0.507933672 0.462617358 0.440236160 0.507427165 0.463029335 0.565861085 0.509930432 0.459179464 0.690302451 0.494609173 0.525138360 0.251776630 0.507951009 0.525130319 0.377465098 0.506106959 0.525131413 0.502917003 0.505389340 0.524986617 0.629738674 0.504482627 0.587621676 0.314686207 0.505748387 0.587644326 0.440230858 0.502590838 0.587140133 0.565795372 0.500388564 0.590934141 0.690833160 0.499525447 0.650120124 0.251786905 0.506733654 0.650088196 0.377427132 0.501678336 0.650049606 0.503116452 0.497231743 0.649971283 0.627263370 0.491740469 0.712605534 0.314672141 0.502629751 0.712524595 0.440180172 0.496236036 0.712920107 0.565701856 0.490875327 0.709985930 0.691179530 0.497152461 0.775097034 0.251778471 0.505486244 0.775076288 0.377405319 0.497360916 0.775041457 0.502767060 0.490333672 0.775058635 0.629596807 0.488842627 0.837595196 0.314642938 0.500389861 0.837618703 0.440102013 0.491899855 0.837151434 0.565617296 0.485846615 0.840945347 0.690173056 0.496080793 0.900081701 0.251756081 0.504927695 0.900102447 0.377336226 0.495454668 0.900118340 0.502949146 0.487284163 0.900454088 0.626993098 0.486030426 0.962612172 0.314615246 0.500278120 0.962599705 0.440056492 0.491497782 0.963218954 0.565473672 0.484948223 0.959641736 0.691258210 0.496016919 0.025109671 0.293627137 0.502455052 0.025158658 0.419141568 0.494107096 0.025320500 0.544366909 0.486758422 0.025611368 0.672701971 0.492363841 0.087636808 0.356387072 0.499905944 0.087830139 0.481865185 0.492709569 0.087101853 0.607304892 0.486326642 0.112840381 0.730510282 0.511200368 0.150125001 0.293631065 0.504806937 0.150194687 0.419134151 0.499108695 0.150357719 0.544819047 0.493050614 0.150577364 0.667604496 0.486572365 0.212658494 0.356416055 0.504202894 0.212665965 0.481937547 0.500237055 0.213755694 0.607378958 0.495422747 0.183612556 0.731042364 0.517589401 0.275138170 0.293645900 0.507304857 0.275176070 0.419225001 0.505027762 0.275212471 0.544558336 0.504021172 0.274816959 0.673172131 0.498631864 0.337646896 0.356449489 0.507532168 0.337740278 0.482020294 0.507406665 0.336574320 0.607706152 0.510558677 0.364321745 0.728292887 0.458186156 0.400148317 0.293668290 0.508399430 0.400168873 0.419238270 0.508030702 0.400098688 0.545089924 0.510813133 0.399788111 0.668334159 0.513590153 0.462653189 0.356480148 0.507720060 0.462586096 0.482096172 0.508037093 0.463398914 0.607781536 0.511851012 0.435746489 0.728317667 0.458767483 0.525140930 0.293685130 0.507444218 0.525137599 0.419302336 0.505735384 0.525099152 0.544747784 0.505821215 0.524737994 0.673221801 0.500360312 0.587604784 0.356483527 0.504648563 0.587652939 0.482087765 0.501835761 0.586618049 0.607745382 0.498868286 0.616496755 0.730904124 0.516064884 0.650119601 0.293691669 0.505044403 0.650076871 0.419247171 0.500051252 0.649974662 0.545049540 0.495720766 0.649913470 0.668147293 0.490455063 0.712586453 0.356458637 0.500347974 0.712454790 0.482016942 0.494206183 0.713263135 0.607551373 0.489396240 0.686634465 0.730093088 0.510448992 0.775099889 0.293664636 0.502617128 0.775053876 0.419222694 0.494754671 0.775011622 0.544550259 0.488328686 0.775135101 0.672927134 0.493633144 0.837578257 0.356415451 0.497321370 0.837627172 0.481929745 0.489168898 0.836778952 0.607527253 0.485753129 0.864499849 0.730191933 0.506195352 0.900092645 0.293641972 0.501534989 0.900103589 0.419125936 0.492387411 0.900132995 0.544861959 0.485052847 0.900664311 0.667648781 0.489968235 0.962619214 0.356387209 0.497139142 0.962595898 0.481871174 0.488640024 0.963794236 0.607298409 0.484759035 0.935299254 0.730117483 0.505467293 0.087593043 0.232832428 0.507027940 0.212622021 0.232829022 0.507832054 0.337642899 0.232841549 0.508373740 0.462648192 0.232858335 0.508426859 0.587636808 0.232878554 0.507904186 0.712609626 0.232873197 0.507086405 0.837578733 0.232861466 0.506525926 0.962573915 0.232842620 0.506471511 0.832251685 0.761458097 0.516073236 0.467232559 0.755358764 0.423168227 0.213572665 0.761022332 0.540193467 0.586786970 0.761296945 0.537717756 0.332984682 0.755305907 0.422133037 0.079097720 0.760607996 0.525916920 0.958011627 0.756194580 0.513747262 0.751644931 0.866476145 0.578742988 0.864370518 0.839596694 0.524846961 0.865588270 0.875271604 0.439591209 0.872288001 0.888825916 0.553423498 0.710116165 0.755884253 0.520275339 0.678441951 0.882133622 0.454793260 0.751661062 0.886203416 0.379286977 0.773321273 0.871914441 0.513103737 0.847633277 0.868844088 0.506929043 0.732402334 0.880481606 0.445902605 IM4 E+ZPE = -1210.35565 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H 64 64 14 2 Direct 0.022947943 0.251759130 0.500158659 0.022951813 0.377393726 0.502339736 0.023046112 0.502667555 0.497697595 0.023153403 0.629391919 0.489011314 0.085445347 0.314657663 0.502622949 0.085528820 0.440116079 0.503077634 0.085178999 0.565482902 0.495088725 0.088550009 0.690114101 0.490731980 0.147961114 0.251782949 0.500896937 0.147964778 0.377391418 0.505247354 0.148022318 0.502985849 0.503467274 0.148280743 0.626746012 0.490329370 0.210464523 0.314682746 0.504215707 0.210443491 0.440174540 0.507961449 0.211012682 0.565550209 0.503631659 0.207014256 0.690703710 0.493421810 0.272965587 0.251809377 0.501293062 0.272964326 0.377452654 0.507800164 0.272996041 0.502836345 0.510880424 0.272878819 0.629519940 0.502858770 0.335449974 0.314717003 0.504787575 0.335510619 0.440231984 0.511479785 0.335001168 0.565881030 0.513437632 0.338754873 0.690105365 0.487986691 0.397943830 0.251833031 0.501124691 0.397963743 0.377464961 0.508186355 0.397968478 0.503215736 0.514187805 0.397855872 0.627647706 0.514949431 0.460447274 0.314732827 0.504049297 0.460420532 0.440277781 0.510496321 0.460871860 0.565950370 0.513185739 0.456981400 0.690002014 0.487892540 0.522926450 0.251834102 0.500564402 0.522940915 0.377505757 0.506053746 0.522939916 0.502958321 0.509585021 0.522836089 0.629731037 0.503246543 0.585421329 0.314728295 0.502448314 0.585456493 0.440267231 0.505767053 0.584962435 0.565792405 0.503092693 0.588654615 0.690762556 0.492489028 0.647903551 0.251812866 0.500045304 0.647912258 0.377463697 0.502875981 0.647876571 0.503126067 0.501771918 0.647793110 0.627151173 0.490685790 0.710416416 0.314702553 0.500999282 0.710370974 0.440219814 0.500855461 0.710772054 0.565664988 0.494218648 0.707704881 0.691139695 0.490589867 0.772901588 0.251773306 0.499799201 0.772918052 0.377449604 0.500561839 0.772911675 0.502792004 0.496349074 0.772873038 0.629533292 0.488378482 0.835406078 0.314665795 0.500414190 0.835469745 0.440160529 0.498477697 0.835020749 0.565604439 0.490584711 0.838665916 0.690217891 0.490479107 0.897918849 0.251758608 0.499745861 0.897927985 0.377383698 0.500428553 0.897978613 0.502991563 0.494926396 0.898291521 0.626980131 0.487456805 0.960426670 0.314647389 0.501024244 0.960426765 0.440117453 0.499514912 0.961056768 0.565487847 0.491127757 0.957390474 0.691444527 0.491364464 0.022941897 0.293661532 0.501263671 0.022972302 0.419207914 0.501773594 0.023111616 0.544398722 0.494461302 0.023412704 0.672823124 0.490081558 0.085455547 0.356442566 0.503599706 0.085606725 0.481928207 0.501448462 0.084850662 0.607294068 0.490609894 0.110996552 0.730907256 0.501630596 0.147963196 0.293683510 0.502743169 0.147995113 0.419197611 0.505684860 0.148110348 0.544875750 0.500564623 0.148385106 0.667463948 0.485277690 0.210482866 0.356467456 0.506050709 0.210451390 0.482017437 0.507918011 0.211542475 0.607393298 0.498872051 0.181830478 0.731496480 0.507508409 0.272970964 0.293706064 0.503596131 0.272988356 0.419278682 0.509665442 0.273036034 0.544648994 0.510326937 0.272704569 0.673098725 0.495063795 0.335465010 0.356501302 0.507252467 0.335562318 0.482086282 0.513320133 0.334449915 0.607853403 0.512695906 0.362112928 0.727059438 0.447082755 0.397948707 0.293734526 0.503442819 0.397975496 0.419280715 0.510694621 0.397947946 0.545189428 0.515583940 0.397697586 0.668492564 0.509970769 0.460457361 0.356522758 0.506308929 0.460397549 0.482140402 0.512421614 0.461271179 0.607894996 0.512841277 0.433489756 0.727101196 0.447367139 0.522928972 0.293735899 0.502347361 0.522932303 0.419340824 0.507792888 0.522923119 0.544789927 0.509499380 0.522549400 0.673093286 0.495117451 0.585411717 0.356522126 0.503885671 0.585453590 0.482120073 0.506001418 0.584475563 0.607703625 0.499179182 0.614042217 0.731139231 0.504757235 0.647909213 0.293720625 0.501077425 0.647898792 0.419283517 0.503182890 0.647820756 0.545040968 0.499535887 0.647692614 0.667975261 0.485980566 0.710409088 0.356497181 0.501447798 0.710308687 0.482048260 0.499552655 0.711120506 0.607471704 0.490172261 0.684227987 0.730245944 0.499711092 0.772900113 0.293682603 0.500371986 0.772902349 0.419270550 0.499779966 0.772894307 0.544547457 0.493395804 0.772899446 0.672900815 0.489184400 0.835404841 0.356457429 0.500408717 0.835496011 0.481979030 0.496312787 0.834635609 0.607488462 0.487902822 0.862015525 0.730452700 0.495795809 0.897913900 0.293663867 0.500317982 0.897933599 0.419184617 0.499419274 0.897995838 0.544878882 0.491647045 0.898472814 0.667665539 0.487816801 0.960441897 0.356435121 0.501337417 0.960422863 0.481928262 0.497233008 0.961625294 0.607298684 0.488403222 0.932843955 0.730458414 0.495835861 0.085466164 0.232865834 0.499849978 0.210477584 0.232892070 0.500227691 0.335465201 0.232913389 0.500211239 0.460433712 0.232926576 0.499925179 0.585403247 0.232911054 0.499642851 0.710383964 0.232876219 0.499555122 0.835403985 0.232852538 0.499483845 0.960435425 0.232850505 0.499479542 0.829565988 0.761840236 0.501058633 0.464953747 0.753146204 0.407958836 0.212001559 0.761962048 0.525686446 0.584230652 0.761972323 0.522617986 0.330603923 0.753042524 0.407450020 0.077434154 0.761374911 0.512356284 0.955293001 0.756754958 0.501176164 0.707696792 0.756152767 0.507504170 TS4 E+ZPE = -1208.36282 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H 64 64 14 2 Direct 0.530783597 0.251688939 0.501406670 0.530759377 0.377386748 0.500526311 0.530706607 0.502827499 0.497994223 0.530594549 0.629780762 0.492428539 0.593264058 0.314599944 0.501901565 0.593256826 0.440146326 0.501705575 0.592740309 0.565686856 0.497923198 0.596338464 0.690240144 0.490506821 0.655766360 0.251679818 0.502270040 0.655734289 0.377335237 0.503767919 0.655693700 0.503024584 0.503374515 0.655929619 0.626947933 0.495269086 0.718253435 0.314577362 0.504277241 0.718168214 0.440093030 0.506363439 0.718719228 0.565528341 0.504650524 0.715499646 0.690737007 0.493374924 0.780754786 0.251654324 0.503294410 0.780738274 0.377315457 0.507095326 0.780745507 0.502671896 0.508780970 0.780906243 0.629306151 0.503887190 0.843252757 0.314537088 0.506106421 0.843281307 0.440026355 0.509454076 0.842908920 0.565529825 0.510199377 0.846573882 0.689959982 0.492952034 0.905763339 0.251635560 0.503843531 0.905762768 0.377250815 0.508325811 0.905782848 0.502882883 0.509927807 0.906085954 0.627017273 0.510353449 0.968282009 0.314521236 0.506168714 0.968240326 0.439988553 0.508312650 0.968768977 0.565446199 0.506592110 0.965050817 0.690183001 0.490643302 0.030788454 0.251625670 0.503586039 0.030800668 0.377267243 0.506475877 0.030757266 0.502555413 0.504498541 0.030779942 0.629228569 0.497091718 0.093300067 0.314525659 0.504463139 0.093322294 0.439995284 0.503591227 0.092669017 0.565321860 0.496026853 0.097299629 0.689796687 0.493066053 0.155807603 0.251638362 0.502700871 0.155807282 0.377273012 0.502937135 0.155705775 0.502859256 0.497353228 0.155458984 0.626568542 0.484256736 0.218316341 0.314555879 0.502108439 0.218245584 0.440057343 0.499054184 0.218555066 0.565474056 0.489922045 0.214030273 0.691624580 0.493040934 0.280808031 0.251657126 0.501712440 0.280810482 0.377338726 0.500011801 0.280742081 0.502725906 0.494091119 0.280195277 0.629826256 0.487571362 0.343301887 0.314583351 0.500494073 0.343319112 0.440127095 0.497117628 0.342635673 0.565798613 0.490455949 0.345425316 0.690916071 0.491484621 0.405795505 0.251680367 0.501191919 0.405793744 0.377354907 0.499089080 0.405703051 0.503128814 0.494568456 0.405481312 0.627411995 0.490851979 0.468289575 0.314596565 0.500398814 0.468208683 0.440181738 0.498134311 0.468594774 0.565816415 0.493314751 0.465202274 0.692011664 0.491235291 0.530784168 0.293597054 0.501054045 0.530744912 0.419223902 0.499985352 0.530703562 0.544612456 0.496325188 0.530889565 0.673319273 0.491078720 0.593248737 0.356397566 0.501954779 0.593284900 0.481993426 0.501043732 0.592396424 0.607583516 0.495069837 0.620446693 0.731236098 0.492382191 0.655762078 0.293593071 0.502780722 0.655716065 0.419159150 0.504059737 0.655740665 0.544959705 0.502140993 0.656134465 0.667644990 0.490141795 0.718244632 0.356372677 0.505214515 0.718145136 0.481950624 0.506559145 0.719333006 0.607403078 0.501787736 0.691138702 0.730367701 0.494760619 0.780747125 0.293563950 0.504744644 0.780717623 0.419150716 0.508108022 0.780817072 0.544486029 0.508750789 0.781269494 0.672792135 0.497277964 0.843237340 0.356330617 0.507613538 0.843319850 0.481880899 0.510253065 0.842627132 0.607495660 0.510173625 0.869331840 0.728969253 0.465847846 0.905761626 0.293541368 0.505682835 0.905756011 0.419064508 0.509389632 0.905832049 0.544848058 0.510319408 0.906398195 0.667968009 0.507755208 0.968283627 0.356313474 0.507461080 0.968196359 0.481834361 0.508339952 0.969284780 0.607429561 0.506029955 0.939389611 0.729483479 0.460842925 0.030785819 0.293533099 0.505005174 0.030784097 0.419093382 0.506568731 0.030685138 0.544348063 0.502728237 0.030852953 0.673048067 0.493378183 0.093300204 0.356319298 0.504904916 0.093297593 0.481818483 0.501882077 0.092010708 0.607190608 0.491480160 0.127658730 0.730664181 0.515475046 0.155811231 0.293548786 0.503183618 0.155786916 0.419077970 0.501930608 0.155566344 0.544735422 0.493658232 0.155044735 0.667331477 0.481427198 0.218321432 0.356347869 0.501691655 0.218168880 0.481872603 0.496558447 0.218761363 0.607226706 0.485835384 0.193247035 0.731285384 0.512807900 0.280813075 0.293567384 0.501328337 0.280795303 0.419155551 0.498608358 0.280671562 0.544467952 0.491066477 0.279402753 0.673126088 0.490108861 0.343304338 0.356375534 0.499711472 0.343328058 0.481954855 0.495008778 0.342000864 0.607691647 0.489058896 0.373372829 0.730309459 0.490529441 0.405798931 0.293588126 0.500500084 0.405788177 0.419168216 0.497910005 0.405642144 0.545048880 0.492442174 0.405394520 0.668087678 0.491804976 0.468292668 0.356392539 0.499781864 0.468159482 0.482023810 0.496709481 0.469028401 0.607654504 0.491832848 0.441351138 0.731401262 0.490511883 0.593277001 0.232771467 0.501739205 0.718255386 0.232756220 0.502355649 0.843251901 0.232739517 0.502891894 0.968266687 0.232728006 0.503056754 0.093295731 0.232728611 0.502741524 0.218310964 0.232737017 0.502158583 0.343311808 0.232755753 0.501607248 0.468295999 0.232773390 0.501432296 0.354961108 0.767190346 0.488552232 0.969189899 0.757792695 0.429113142 0.720852722 0.764984270 0.504251077 0.092416641 0.758546643 0.538922361 0.836698061 0.758478292 0.437051654 0.589438217 0.762437703 0.494682444 0.768447409 0.762169299 0.475497786 0.420940893 0.768221984 0.488573049 IM5 E+ZPE = -1209.43779 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H 64 64 14 2 Direct 0.530698613 0.251615918 0.501490824 0.530693427 0.377277216 0.500909750 0.530654837 0.502572007 0.497943699 0.530355110 0.629359887 0.491924184 0.593188401 0.314541703 0.502191897 0.593239077 0.440048195 0.501879040 0.592645761 0.565518286 0.497766754 0.595694709 0.690654865 0.492567361 0.655688895 0.251654626 0.502431989 0.655701409 0.377313671 0.503999343 0.655672716 0.503014914 0.503095319 0.655515739 0.627011229 0.495345616 0.718182631 0.314582884 0.504523502 0.718145659 0.440139568 0.506195859 0.718620017 0.565714219 0.503938916 0.714171215 0.691269858 0.491804913 0.780677320 0.251685285 0.503509636 0.780691547 0.377377050 0.507108392 0.780682364 0.502836839 0.508032189 0.780591194 0.629804058 0.503477524 0.843158828 0.314597884 0.506282449 0.843215071 0.440166738 0.509011381 0.842765124 0.565832954 0.509144415 0.845930746 0.690383054 0.493080923 0.905640764 0.251690148 0.504073911 0.905675500 0.377353726 0.508243333 0.905697198 0.503107056 0.509054186 0.905857934 0.627330347 0.509389221 0.968157151 0.314583159 0.506312251 0.968134406 0.440140777 0.507884571 0.968689322 0.565719328 0.505733834 0.964791583 0.690596569 0.490748115 0.030624303 0.251659543 0.503833819 0.030664258 0.377342407 0.506431743 0.030663345 0.502750302 0.503872384 0.030786232 0.629503072 0.496974092 0.093137249 0.314542912 0.504610535 0.093170605 0.440075750 0.503302098 0.092682513 0.565543506 0.495734180 0.097507842 0.689985421 0.494002473 0.155622171 0.251622264 0.502891894 0.155627060 0.377255787 0.502969215 0.155591706 0.502933047 0.496974567 0.155721263 0.626839858 0.484818101 0.218144612 0.314498434 0.502247641 0.218035528 0.439982674 0.498874139 0.218583259 0.565525429 0.489853994 0.214736933 0.692137322 0.493699360 0.280645154 0.251589901 0.501845125 0.280626739 0.377228755 0.500133508 0.280530573 0.502526952 0.493748397 0.280666352 0.629783729 0.487470726 0.343160660 0.314477391 0.500700250 0.343134394 0.439936328 0.497096115 0.342481027 0.565355596 0.490031730 0.347519482 0.690299978 0.490139327 0.405674739 0.251588280 0.501281072 0.405661035 0.377206722 0.499388744 0.405548548 0.502792664 0.494342569 0.405507578 0.626444147 0.489763861 0.468189983 0.314497720 0.500682597 0.468110900 0.439971960 0.498305371 0.468506412 0.565283783 0.492846145 0.465026359 0.690889862 0.490176089 0.530699089 0.293522412 0.501267911 0.530692095 0.419093107 0.500283941 0.530612773 0.544281306 0.496106040 0.529697127 0.672396700 0.490498469 0.593207291 0.356335012 0.502315819 0.593274336 0.481863097 0.501075938 0.592112875 0.607287145 0.495162122 0.619106033 0.729725564 0.497580476 0.655696460 0.293566176 0.503051344 0.655722679 0.419124370 0.504197548 0.655710735 0.544911574 0.501753315 0.655391261 0.667569551 0.490590911 0.718217272 0.356381358 0.505389625 0.718149418 0.481984470 0.506127650 0.719156281 0.607567582 0.501223334 0.689291232 0.730229076 0.491261581 0.780678985 0.293593428 0.504994101 0.780700017 0.419217749 0.507898207 0.780764873 0.544648225 0.507794501 0.780890065 0.673260207 0.497350413 0.843182715 0.356399544 0.507670231 0.843288825 0.482033425 0.509501531 0.842458687 0.607789887 0.509240970 0.869356298 0.729841717 0.466722985 0.905656752 0.293599774 0.505864557 0.905687491 0.419188189 0.509044347 0.905786750 0.545095198 0.509216199 0.906142292 0.668260753 0.506821383 0.968174471 0.356388253 0.507494457 0.968134786 0.482015678 0.507673490 0.969294297 0.607728130 0.505315974 0.939648369 0.729987869 0.462259086 0.030633820 0.293572137 0.505189585 0.030653332 0.419193710 0.506308264 0.030692103 0.544590039 0.502036149 0.031045279 0.673395096 0.493795631 0.093130207 0.356345671 0.504986951 0.093188889 0.481944855 0.501436061 0.092248321 0.607501099 0.491572192 0.128323409 0.731043353 0.517002537 0.155627726 0.293535022 0.503330951 0.155582712 0.419076514 0.501806212 0.155577811 0.544892288 0.493432883 0.155753334 0.667697297 0.482513767 0.218119060 0.356293804 0.501795835 0.217937910 0.481817658 0.496192092 0.219059211 0.607457253 0.486172349 0.193883938 0.731677193 0.514181794 0.280640752 0.293499363 0.501484876 0.280569663 0.419049591 0.498604751 0.280446208 0.544304932 0.490736947 0.280958561 0.673655918 0.489842257 0.343133204 0.356267843 0.499952608 0.343087167 0.481754088 0.494763687 0.341860113 0.607298739 0.488523442 0.380332460 0.732732951 0.488862811 0.405674548 0.293496369 0.500692658 0.405619970 0.419006487 0.498091759 0.405409366 0.544682126 0.492003846 0.405235545 0.667227192 0.489993734 0.468192505 0.356286908 0.500190391 0.468023917 0.481782329 0.496701762 0.468744804 0.607017093 0.491026393 0.446381075 0.731778565 0.489868737 0.593210004 0.232722841 0.501798461 0.718200380 0.232766632 0.502509721 0.843168059 0.232777319 0.503108512 0.968124128 0.232772346 0.503333387 0.093104268 0.232739737 0.503005977 0.218115253 0.232701853 0.502321671 0.343152142 0.232687210 0.501688554 0.468193504 0.232695644 0.501448937 0.347199817 0.762973082 0.486378178 0.970090175 0.758526973 0.432211499 0.719584721 0.763067861 0.525335972 0.093372209 0.758794718 0.541092081 0.837358327 0.759400811 0.439905932 0.588088945 0.763912138 0.470227653 0.761135281 0.765704592 0.487963913 0.540019852 0.759870751 0.484250472 TS5 E+ZPE = -1208.48928 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H 64 64 14 2 Direct 0.032382917 0.252407283 0.495753036 0.032363057 0.378038994 0.500873019 0.032296072 0.503391009 0.504224123 0.032173045 0.630657786 0.503799809 0.094875878 0.315289223 0.499068959 0.094867676 0.440784012 0.504251489 0.094229375 0.566361135 0.505734815 0.098065233 0.691859138 0.499854122 0.157370025 0.252402228 0.496213858 0.157360032 0.378020889 0.502708685 0.157285243 0.503724632 0.506639249 0.157215296 0.627605344 0.503724450 0.219870150 0.315287355 0.499890568 0.219793493 0.440809863 0.505742914 0.220283054 0.566289597 0.506898355 0.216047925 0.691793095 0.494498729 0.282346281 0.252387585 0.496325157 0.282354560 0.378052263 0.503136858 0.282354870 0.503419855 0.507201183 0.282279046 0.630282570 0.503663233 0.344845038 0.315284113 0.499572428 0.344895476 0.440806594 0.505123147 0.344428946 0.566339871 0.506492486 0.347658996 0.691485680 0.497445355 0.407327830 0.252383492 0.496006352 0.407345056 0.378021164 0.501738414 0.407383551 0.503716885 0.504756160 0.407399586 0.627826386 0.505419015 0.469833225 0.315280102 0.498174268 0.469799060 0.440793655 0.501997109 0.470326521 0.566328718 0.501523252 0.466686303 0.691608426 0.496463979 0.532322822 0.252383602 0.495406992 0.532325392 0.378035944 0.499041624 0.532335527 0.503419635 0.499257609 0.532411518 0.630191966 0.496642633 0.594831358 0.315277712 0.496477267 0.594841921 0.440785605 0.498000582 0.594370466 0.566280861 0.493638016 0.599267027 0.690615085 0.501277971 0.657343557 0.252390772 0.494873847 0.657317053 0.378011412 0.496797274 0.657315197 0.503686171 0.495015517 0.657465418 0.627681387 0.486511907 0.719853520 0.315285377 0.495580678 0.719762207 0.440779287 0.496435379 0.720319693 0.566301410 0.492223943 0.716419337 0.692629680 0.501534451 0.782370096 0.252401541 0.494781594 0.782328033 0.378045422 0.496646777 0.782313805 0.503378207 0.496367297 0.782341832 0.630400645 0.494675705 0.844864404 0.315297162 0.496095663 0.844874777 0.440778545 0.498240959 0.844312723 0.566246686 0.498209132 0.848666121 0.690739644 0.498432267 0.907384122 0.252398986 0.495178225 0.907345960 0.378015065 0.498459285 0.907315506 0.503683534 0.500584649 0.907284006 0.627489137 0.503486383 0.969873481 0.315294031 0.497562285 0.969784024 0.440773517 0.501422109 0.970302968 0.566303498 0.503367238 0.966054920 0.692807590 0.499080823 0.032381757 0.294313146 0.497495404 0.032335072 0.419864583 0.502395575 0.032278246 0.545160418 0.504702092 0.032015410 0.674213275 0.501176069 0.094862989 0.357079675 0.501056924 0.094887464 0.482625287 0.505386240 0.093698470 0.608245322 0.504911307 0.127238426 0.731360877 0.491013707 0.157377020 0.294309630 0.498528063 0.157349231 0.419837962 0.504577823 0.157274323 0.545664368 0.506887630 0.157376449 0.668256028 0.500159260 0.219875241 0.357082477 0.502182438 0.219759328 0.482662155 0.507035849 0.220788175 0.608163730 0.505178385 0.192984495 0.732737841 0.481557226 0.282360223 0.294295262 0.498770402 0.282353989 0.419892330 0.505106854 0.282406331 0.545219813 0.507458581 0.282280735 0.673818443 0.497844770 0.344843682 0.357084070 0.501756415 0.344972228 0.482664738 0.506348601 0.344044544 0.608273454 0.506150555 0.371452105 0.732378669 0.485814757 0.407332398 0.294298531 0.498020576 0.407352050 0.419850325 0.503376255 0.407440555 0.545684753 0.504973347 0.407473007 0.668664650 0.504850849 0.469840458 0.357082917 0.499784331 0.469801059 0.482664738 0.502421549 0.470863927 0.608306036 0.501690927 0.442493185 0.732107243 0.479627124 0.532329389 0.294299465 0.496632572 0.532315447 0.419882824 0.499807648 0.532350706 0.545260197 0.498074517 0.532674653 0.674098550 0.498513226 0.594810944 0.357081378 0.497363732 0.594879988 0.482656166 0.497198682 0.593924753 0.608265377 0.490890829 0.630372573 0.730827037 0.531495354 0.657343795 0.294308283 0.495451283 0.657291548 0.419838484 0.496891836 0.657293214 0.545647171 0.492582990 0.657380529 0.668590200 0.486372673 0.719831251 0.357086928 0.496126983 0.719714576 0.482629243 0.495566947 0.720755794 0.608212685 0.489502002 0.695887564 0.731444558 0.528351187 0.782362340 0.294315042 0.495273136 0.782312711 0.419879940 0.496947264 0.782271218 0.545174209 0.495339890 0.782447514 0.674033716 0.497207161 0.844829954 0.357093988 0.496931857 0.844877823 0.482626112 0.498423598 0.843734776 0.608160268 0.498889957 0.879722132 0.732850587 0.487553741 0.907370322 0.294315783 0.496173458 0.907326260 0.419828704 0.499430378 0.907272777 0.545623105 0.501031457 0.907088724 0.668224490 0.504572381 0.969866248 0.357088081 0.499001382 0.969719216 0.482612815 0.502299652 0.970720749 0.608167411 0.504179831 0.945314495 0.733132947 0.488725982 0.094876746 0.233508355 0.495081290 0.219856541 0.233496817 0.495224036 0.344835735 0.233486735 0.495184078 0.469820520 0.233491625 0.494986063 0.594835164 0.233496954 0.494721958 0.719855090 0.233505910 0.494536535 0.844878108 0.233508163 0.494628883 0.969886519 0.233515416 0.494853663 0.844782180 0.762106442 0.476387256 0.473073887 0.762351769 0.460732860 0.209842585 0.761346944 0.596178127 0.595783928 0.757562313 0.561568599 0.102353352 0.765832723 0.516186528 0.340440821 0.763433846 0.475287590 0.147354189 0.773451821 0.556157556 0.246617088 0.774336372 0.565438926 IM6 E+ZPE = -1210.33812 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H 64 64 14 2 Direct 0.032369516 0.252458327 0.496116733 0.032347937 0.378101850 0.501137567 0.032337567 0.503433481 0.503222341 0.032208399 0.630573940 0.502724820 0.094865112 0.315347629 0.499644275 0.094903762 0.440845632 0.503539912 0.094293654 0.566348772 0.504199256 0.098494113 0.690940082 0.500953187 0.157374367 0.252461046 0.496602897 0.157362090 0.378081136 0.502656453 0.157357713 0.503771500 0.505058102 0.157318706 0.627562652 0.501980246 0.219878144 0.315352711 0.500277582 0.219826468 0.440869121 0.504552893 0.220352716 0.566366080 0.505566791 0.216093082 0.692811931 0.500283308 0.282363911 0.252464700 0.496720523 0.282370073 0.378120092 0.502749813 0.282406212 0.503510459 0.505439706 0.282267864 0.630550919 0.504996663 0.344873160 0.315358838 0.499867188 0.344926619 0.440877472 0.503638081 0.344427685 0.566506024 0.506200383 0.347831819 0.691654030 0.499869593 0.407353097 0.252463436 0.496457683 0.407369561 0.378098938 0.501216596 0.407366230 0.503825565 0.503189281 0.407434893 0.628006604 0.508471498 0.469873671 0.315360870 0.498504873 0.469807007 0.440892445 0.500463195 0.470318908 0.566447837 0.501639074 0.466835096 0.691602163 0.498428091 0.532351896 0.252461486 0.495897015 0.532351610 0.378129158 0.498516294 0.532326677 0.503514964 0.497969704 0.532461956 0.630234493 0.498148579 0.594855958 0.315362739 0.496775887 0.594868901 0.440882170 0.496864059 0.594394923 0.566356959 0.493626880 0.599265599 0.690612118 0.502698372 0.657358070 0.252460057 0.495335650 0.657346079 0.378100092 0.496609097 0.657338180 0.503769632 0.494240983 0.657496204 0.627769244 0.487296754 0.719846477 0.315360761 0.495952126 0.719796895 0.440862885 0.496066462 0.720351289 0.566387673 0.492053895 0.716357811 0.692719129 0.503160903 0.782364529 0.252457502 0.495176865 0.782350254 0.378116246 0.496990891 0.782340166 0.503468371 0.495863765 0.782358105 0.630491578 0.495110807 0.844856315 0.315352354 0.496616279 0.844895524 0.440858132 0.498250766 0.844346507 0.566346959 0.497638055 0.848619299 0.690801567 0.499450531 0.907370703 0.252455827 0.495519081 0.907346055 0.378081795 0.498911375 0.907331875 0.503757159 0.500006675 0.907354430 0.627600729 0.502942039 0.969865487 0.315348096 0.498165726 0.969799822 0.440843846 0.501184896 0.970321716 0.566342948 0.502321070 0.965994394 0.693125334 0.499634816 0.032368722 0.294378008 0.498102452 0.032350867 0.419951505 0.502176806 0.032320158 0.545231131 0.503515900 0.032295150 0.674351680 0.501358614 0.094851515 0.357157092 0.501442957 0.094942845 0.482707759 0.504215707 0.093756528 0.608300487 0.503156663 0.130003160 0.733265253 0.504559347 0.157374189 0.294381524 0.499086232 0.157369870 0.419915022 0.503937651 0.157328663 0.545737829 0.505175158 0.157140852 0.668304544 0.499245967 0.219880404 0.357163850 0.502229513 0.219810837 0.482741825 0.505320720 0.220806756 0.608253894 0.504405623 0.195454140 0.733368824 0.502870381 0.282377448 0.294383118 0.499194778 0.282380422 0.419974224 0.504040534 0.282436094 0.545329921 0.506119361 0.282190850 0.674143825 0.501512337 0.344864357 0.357171762 0.501624869 0.344981578 0.482750066 0.504483355 0.343971051 0.608469496 0.507607527 0.371807695 0.732176803 0.482542873 0.407371512 0.294389409 0.498476274 0.407377174 0.419939664 0.502090627 0.407389546 0.545809807 0.504309479 0.407535294 0.668835802 0.509567020 0.469871720 0.357176157 0.499638169 0.469776696 0.482773198 0.500663267 0.470846036 0.608410046 0.503389764 0.443131705 0.731652358 0.477504417 0.532363173 0.294389876 0.497126234 0.532335384 0.419989252 0.498572355 0.532333481 0.545359317 0.497520745 0.532793183 0.674052122 0.500180014 0.594844062 0.357179729 0.497238355 0.594890408 0.482756660 0.495931056 0.593973288 0.608330761 0.491681149 0.630155260 0.730753356 0.533389137 0.657350409 0.294389189 0.495878096 0.657326522 0.419936972 0.496247140 0.657339512 0.545733269 0.492235649 0.657459803 0.668661518 0.487543174 0.719849332 0.357175910 0.496356540 0.719754403 0.482724847 0.494995459 0.720825932 0.608303673 0.489927012 0.695725305 0.731422580 0.530582061 0.782352015 0.294387404 0.495714059 0.782346971 0.419967082 0.497074792 0.782335218 0.545276296 0.494805828 0.782500046 0.674128111 0.498399206 0.844841755 0.357165196 0.497483319 0.844904945 0.482722979 0.498097106 0.843835843 0.608279718 0.498585800 0.879459282 0.732996245 0.489334453 0.907362709 0.294382898 0.496696763 0.907345389 0.419913676 0.499596598 0.907309701 0.545717500 0.500241105 0.907293808 0.668350972 0.504551406 0.969855304 0.357158246 0.499549080 0.969745482 0.482700946 0.501691876 0.970781751 0.608236311 0.503085132 0.945104938 0.733415966 0.490280902 0.094870322 0.233587091 0.495336694 0.219873171 0.233587091 0.495545150 0.344858766 0.233586926 0.495584538 0.469852687 0.233585085 0.495440052 0.594855530 0.233582860 0.495183382 0.719858992 0.233578410 0.494974041 0.844864690 0.233573712 0.494931205 0.969868342 0.233579701 0.495083694 0.844415884 0.762203474 0.478746639 0.474047679 0.761247825 0.454417984 0.209868851 0.815277382 0.588471007 0.595371714 0.757405666 0.563410813 0.095745832 0.763170497 0.510416754 0.341016104 0.762678909 0.466064969 0.168030995 0.806224728 0.562529790 0.243018243 0.800258305 0.556071883 IM7 (13O) E+ZPE = -1196.18745 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O 64 64 13 Direct 0.034255377 0.254210534 0.485035130 0.034232088 0.379864360 0.492440023 0.034218777 0.505248133 0.499146342 0.033978558 0.632247934 0.509294500 0.096731008 0.317103682 0.489373493 0.096755187 0.442612922 0.496658071 0.096177383 0.568254028 0.502287314 0.099628160 0.692961819 0.520698135 0.159252837 0.254218501 0.485391994 0.159211797 0.379815679 0.494139112 0.159173861 0.505537306 0.500864730 0.159176097 0.629759333 0.503498658 0.221739270 0.317082941 0.490426906 0.221634206 0.442565450 0.499291840 0.222081251 0.568097985 0.506071810 0.218582902 0.692967204 0.521194327 0.284243737 0.254205506 0.485823362 0.284196820 0.379807410 0.495801060 0.284141861 0.505123794 0.505601528 0.284226369 0.631727060 0.514841202 0.346730860 0.317062309 0.491008297 0.346707544 0.442498939 0.501790109 0.346180107 0.567840515 0.514405246 0.350985831 0.692111388 0.516838848 0.409235874 0.254188529 0.486008090 0.409197379 0.379753317 0.496209492 0.409174396 0.505286155 0.508908878 0.409255526 0.629079560 0.526125028 0.471742934 0.317049919 0.490592019 0.471643961 0.442456357 0.501588519 0.472135734 0.567821065 0.516063144 0.468080399 0.694269059 0.516248220 0.534244998 0.254174325 0.485782804 0.534213403 0.379776558 0.494756031 0.534176763 0.505012751 0.506842674 0.534105008 0.631927168 0.518423507 0.596738402 0.317059864 0.489265453 0.596742351 0.442486824 0.498835668 0.596134474 0.567879251 0.510504736 0.600378335 0.692243530 0.519351132 0.659241322 0.254174325 0.485322994 0.659221242 0.379768591 0.492520064 0.659164665 0.505363242 0.502816662 0.659131072 0.629162911 0.510254868 0.721751761 0.317069342 0.488102008 0.721660591 0.442521824 0.496172635 0.722110824 0.567943591 0.506460026 0.717782503 0.694549001 0.519339015 0.784246640 0.254182155 0.484965624 0.784232745 0.379826118 0.491300337 0.784174836 0.505112420 0.500336110 0.783978412 0.632130408 0.511930831 0.846744135 0.317091347 0.487876658 0.846767832 0.442574076 0.495089800 0.846089104 0.568007327 0.505681158 0.850283478 0.692438638 0.517564345 0.909253289 0.254198226 0.484881027 0.909242821 0.379833920 0.491405244 0.909186958 0.505488680 0.499452397 0.909092553 0.629161372 0.514112130 0.971743124 0.317102144 0.488418250 0.971690402 0.442615037 0.495332265 0.972130928 0.568070843 0.504252849 0.967719194 0.694549550 0.517648341 0.034242952 0.296124281 0.487622393 0.034231490 0.421701075 0.494697788 0.034214961 0.547044629 0.501457574 0.033911858 0.675718589 0.516312790 0.096715585 0.358897513 0.491991887 0.096791647 0.484470049 0.498577733 0.095695126 0.610206346 0.503770355 0.123771054 0.732473119 0.547799855 0.159236243 0.296122468 0.488431379 0.159199699 0.421638548 0.496689898 0.159154863 0.547508251 0.502259916 0.159278604 0.670587048 0.505865285 0.221715431 0.358871909 0.493589359 0.221582507 0.484424939 0.501834748 0.222606809 0.610046623 0.507078306 0.195212559 0.732036310 0.549940595 0.284235933 0.296100188 0.489167221 0.284173433 0.421632669 0.499157953 0.284104817 0.546934520 0.508850223 0.284583030 0.675485954 0.517322006 0.346691342 0.358845316 0.494499836 0.346712659 0.484324061 0.505883698 0.345743458 0.609737780 0.519766144 0.381736191 0.732816467 0.490246639 0.409234446 0.296085628 0.489296679 0.409166926 0.421547230 0.500111995 0.409131809 0.547185782 0.514255350 0.409253765 0.669939417 0.529779085 0.471712100 0.358832954 0.493952835 0.471594997 0.484260216 0.506163368 0.472587871 0.609663550 0.521778533 0.447321131 0.733461625 0.492677331 0.534243047 0.296080298 0.488530276 0.534190039 0.421588384 0.498407558 0.534128942 0.546766830 0.511466497 0.534225869 0.675584744 0.518976456 0.596710851 0.358844410 0.492012609 0.596740971 0.484306094 0.502714633 0.595598496 0.609792779 0.513031130 0.631194527 0.734156728 0.534119695 0.659244320 0.296091287 0.487389166 0.659195832 0.421572258 0.495522846 0.659100238 0.547288693 0.506331992 0.659032955 0.669913373 0.511743415 0.721738675 0.358862486 0.490342309 0.721591595 0.484348127 0.499464356 0.722548496 0.609803054 0.509131254 0.696805970 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0.596085321 0.763087366 0.548114895 0.092939362 0.761597381 0.573850157 IM8 E+ZPE = -1250.48040 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H C 64 64 13 8 3 Direct 0.021215094 0.249712860 0.504786373 0.021188068 0.375377208 0.500810631 0.021173857 0.500779333 0.494742206 0.020945151 0.627842320 0.490050649 0.083705207 0.312614140 0.503509224 0.083704779 0.438145632 0.498544356 0.083176984 0.563767810 0.490561015 0.086549059 0.688757851 0.493393273 0.146190480 0.249702036 0.505093219 0.146177026 0.375370175 0.502264029 0.146124208 0.501083176 0.495774232 0.146138995 0.625230149 0.484155562 0.208687904 0.312610239 0.504414007 0.208599947 0.438156841 0.500712747 0.209068404 0.563692811 0.493696007 0.205517214 0.688765488 0.493853938 0.271172125 0.249676981 0.505265545 0.271164535 0.375381109 0.503591480 0.271101225 0.500776695 0.500022652 0.271203458 0.627436884 0.494711044 0.333663554 0.312582932 0.504630878 0.333664053 0.438128050 0.502924449 0.333165547 0.563604515 0.501488799 0.337886335 0.687776982 0.489048013 0.396155839 0.249652833 0.505244854 0.396156815 0.375323170 0.503555003 0.396126456 0.501002023 0.503114333 0.396240085 0.625035975 0.505592227 0.458655238 0.312554855 0.503903262 0.458587385 0.438080166 0.502586598 0.459109374 0.563623910 0.502981237 0.454982615 0.689897840 0.487585567 0.521165201 0.249634839 0.504867964 0.521156589 0.375316576 0.501999134 0.521128705 0.500679553 0.501287272 0.521067988 0.627707431 0.497428302 0.583656749 0.312531119 0.502542212 0.583680351 0.438055578 0.500226077 0.583102213 0.563547153 0.497855590 0.587311814 0.687961541 0.490503024 0.646193073 0.249639344 0.504368070 0.646156957 0.375283610 0.500230664 0.646121936 0.500955650 0.497816012 0.646090436 0.624751472 0.490024453 0.708681052 0.312546943 0.501686498 0.708608583 0.438057666 0.498100712 0.709096693 0.563535944 0.494458139 0.704708417 0.690270363 0.490339462 0.771213712 0.249657256 0.504280025 0.771170126 0.375316989 0.499405638 0.771149618 0.500655213 0.495882937 0.770930401 0.627766332 0.491997518 0.833695649 0.312569690 0.501784667 0.833712683 0.438071320 0.497306690 0.833085916 0.563597921 0.494337223 0.837197685 0.688106155 0.489424112 0.896221552 0.249691294 0.504477724 0.896196333 0.375325560 0.499739597 0.896141326 0.501020209 0.495299806 0.896057294 0.624892899 0.495539771 0.958712909 0.312599827 0.502492321 0.958639155 0.438128984 0.497579558 0.959120127 0.563641273 0.493106707 0.954640539 0.690234429 0.489738741 0.021215284 0.291628640 0.503607046 0.021181991 0.417223621 0.498969524 0.021203979 0.542580169 0.492545690 0.020835843 0.671426984 0.491255507 0.083686328 0.354427229 0.502325310 0.083740085 0.480001358 0.496101516 0.082672191 0.605705843 0.487058940 0.110681598 0.728882991 0.515267603 0.146196951 0.291628640 0.504453553 0.146159872 0.417201588 0.500499673 0.146141421 0.543040934 0.492543349 0.146212713 0.666060171 0.481507904 0.208679149 0.354428081 0.503693161 0.208541943 0.480025534 0.498745472 0.209573501 0.605618646 0.489871521 0.182116941 0.728473819 0.517648879 0.271171482 0.291605921 0.504905771 0.271130108 0.417235736 0.502667557 0.271084857 0.542607861 0.498550462 0.271501687 0.671204679 0.491949841 0.333651610 0.354401653 0.504132977 0.333665290 0.479998336 0.502510860 0.332733895 0.605572053 0.501866891 0.368546287 0.727825419 0.457544212 0.396155482 0.291583394 0.504754736 0.396116488 0.417159583 0.503305736 0.396103712 0.542969781 0.503661524 0.396191598 0.665912975 0.504228109 0.458658998 0.354370692 0.503157929 0.458543560 0.479940150 0.502724757 0.459559036 0.605545899 0.503470311 0.434139982 0.728503104 0.459488994 0.521152211 0.291558257 0.503804744 0.521130323 0.417162495 0.501607184 0.521089449 0.542486104 0.501106784 0.521164202 0.671319238 0.492409050 0.583646233 0.354346901 0.501368706 0.583695434 0.479911909 0.499755605 0.582559430 0.605466340 0.495069047 0.618127768 0.730192428 0.499388270 0.646176038 0.291559713 0.502659490 0.646144633 0.417111616 0.499356854 0.646080253 0.542901045 0.496559269 0.645972810 0.665475067 0.485972214 0.708671250 0.354353412 0.500200040 0.708557621 0.479905535 0.497060840 0.709513903 0.605402055 0.491817473 0.683753248 0.730623412 0.498632307 0.771193632 0.291575949 0.502429490 0.771162751 0.417157110 0.498058920 0.771123827 0.542442808 0.494764478 0.770954478 0.671488357 0.490017082 0.833682991 0.354376159 0.500185550 0.833744088 0.479921854 0.495991578 0.832511110 0.605539361 0.494205170 0.868337729 0.730105396 0.476276717 0.896212511 0.291612157 0.502840231 0.896195666 0.417151891 0.498113842 0.896119533 0.542975055 0.494389297 0.895811764 0.665647208 0.496344423 0.958708627 0.354404482 0.501017220 0.958599566 0.479988117 0.495777269 0.959532104 0.605523097 0.493065104 0.933981196 0.730389459 0.477107881 0.083702405 0.230813932 0.505344036 0.208672154 0.230799619 0.505389498 0.333655345 0.230770251 0.505447868 0.458651289 0.230754427 0.505447932 0.583682254 0.230747697 0.505233054 0.708706747 0.230758356 0.505104893 0.833730670 0.230785306 0.505162472 0.958728993 0.230816680 0.505278769 0.833566983 0.759262735 0.463466570 0.333489803 0.754433938 0.427799674 0.213385448 0.757644785 0.543057173 0.583008569 0.759443063 0.509106640 0.079881311 0.758647631 0.537294201 0.935058863 0.812873835 0.559925760 0.818841660 0.838467860 0.546751093 0.840992550 0.879889524 0.610036403 0.876299179 0.872517841 0.503292449 0.018858249 0.844793784 0.658724210 0.996798785 0.876312693 0.570793909 0.962827058 0.883709815 0.678296547 0.900701806 0.820543427 0.666132742 0.918354169 0.835580801 0.605981063 0.860344589 0.857730630 0.564407248 0.977411820 0.861412955 0.629964528 TS8 E+ZPE = -1249.47823 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H C 64 64 13 8 3 Direct 0.015175214 0.253481668 0.508220681 0.015212671 0.379167554 0.505851270 0.015198673 0.504527976 0.498428502 0.015124603 0.631349811 0.484662796 0.077688237 0.316398058 0.508178351 0.077754646 0.441934495 0.504871476 0.077267940 0.567375136 0.493354581 0.080877057 0.692012653 0.475670839 0.140165707 0.253497931 0.508904038 0.140209269 0.379160246 0.508642970 0.140220998 0.504826654 0.502479318 0.140434731 0.628484017 0.483282542 0.202712130 0.316408442 0.509837863 0.202671185 0.441951472 0.508531450 0.203253414 0.567330740 0.497725910 0.199895983 0.692311166 0.475724242 0.265175699 0.253498783 0.509406336 0.265215598 0.379187059 0.510859481 0.265240841 0.504556052 0.506774117 0.265449470 0.631110418 0.489606752 0.327703529 0.316409184 0.510656182 0.327768266 0.441952159 0.510573452 0.327339612 0.567438102 0.503048971 0.332382016 0.691010411 0.471398755 0.390183419 0.253499854 0.509459391 0.390234429 0.379159367 0.510994064 0.390255151 0.504857862 0.507798139 0.390496874 0.628900221 0.498849810 0.452719934 0.316401052 0.510073020 0.452693192 0.441929714 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0.379132939 0.503865297 0.890172095 0.504831159 0.494890963 0.890232050 0.628855277 0.484004780 0.952690004 0.316384486 0.506632099 0.952676871 0.441924769 0.501403823 0.953166218 0.567387059 0.490419345 0.948982978 0.693673955 0.479701028 0.015195730 0.295391047 0.507656153 0.015223767 0.421005917 0.504215897 0.015243655 0.546286725 0.494405938 0.015249618 0.674954696 0.480637416 0.077709905 0.358199059 0.507697091 0.077792367 0.483772419 0.502243686 0.076886619 0.609213444 0.487142525 0.104543719 0.732977894 0.474947557 0.140199681 0.295413931 0.509056875 0.140216573 0.420988115 0.507731069 0.140264014 0.546737599 0.498049429 0.140701804 0.669066019 0.474175111 0.202719339 0.358213070 0.510111617 0.202647869 0.483802638 0.506481698 0.203854938 0.609146082 0.490360374 0.175495164 0.733370802 0.481278252 0.265200347 0.295411844 0.510138287 0.265212814 0.421033802 0.510644603 0.265272174 0.546355955 0.503374103 0.265784194 0.674716291 0.477882288 0.327712808 0.358213427 0.511283573 0.327803526 0.483813352 0.509381818 0.326937057 0.609392893 0.498817889 0.363425846 0.729605236 0.431991686 0.390201810 0.295414783 0.510289922 0.390225983 0.420984928 0.510851192 0.390246658 0.546807599 0.505566538 0.390392619 0.669681013 0.491513506 0.452732924 0.358203015 0.510326558 0.452645371 0.483772089 0.507436150 0.453706526 0.609303224 0.498118303 0.428944264 0.730420612 0.435333836 0.515211957 0.295404728 0.509327529 0.515222473 0.420998829 0.507682317 0.515181980 0.546249582 0.499700083 0.515272198 0.674624919 0.479094106 0.577718018 0.358189719 0.507757897 0.577763936 0.483714232 0.501549890 0.576639781 0.609009435 0.486456954 0.611585776 0.733459702 0.484194665 0.640199669 0.295398245 0.507818513 0.640212897 0.420932978 0.503465882 0.640152466 0.546591007 0.491920039 0.639919641 0.668855527 0.471996534 0.702715770 0.358174829 0.505375515 0.702629882 0.483678628 0.496755260 0.703600106 0.608975699 0.481093113 0.677188273 0.734088762 0.483765701 0.765193900 0.295383712 0.506746815 0.765231443 0.420960945 0.501087359 0.765238628 0.546188209 0.489155927 0.764631798 0.675044255 0.476908315 0.827703196 0.358174664 0.504525053 0.827798553 0.483704672 0.495800206 0.826691289 0.609345476 0.483309307 0.856743959 0.732970861 0.470859093 0.890185418 0.295383437 0.506712742 0.890236713 0.420938143 0.501531667 0.890176758 0.546735731 0.490780385 0.890345869 0.669553817 0.481858504 0.952718078 0.358184361 0.505460396 0.952619105 0.483756100 0.498365798 0.953689444 0.609224104 0.486485427 0.925713690 0.733888873 0.471843158 0.077674367 0.234574663 0.508650911 0.202672850 0.234588399 0.508991672 0.327675217 0.234595624 0.509129514 0.452685816 0.234596421 0.508989109 0.577677430 0.234577493 0.508633321 0.702672136 0.234563152 0.508262347 0.827677406 0.234559581 0.508141811 0.952681344 0.234574443 0.508283987 0.825055756 0.764204333 0.461329785 0.205525636 0.764589659 0.491928740 0.576060168 0.762695557 0.493603880 0.328897752 0.754796956 0.395222909 0.072622910 0.764129663 0.476402283 0.943329414 0.759528117 0.517096942 0.892516144 0.787222010 0.610151688 0.982020835 0.749608108 0.688996515 0.045396133 0.778092433 0.636283929 0.992101646 0.798617662 0.717642811 0.925723778 0.827341874 0.479252860 0.952486252 0.851575418 0.576324223 0.011649403 0.825356235 0.512262829 0.945147002 0.790337637 0.591286752 0.993822068 0.778131169 0.661078310 0.959849960 0.825067117 0.536185772 TS8# E+ZPE = -1241.50 eV 1.00000000000000 20.0422000000000011 0.0000000000000000 0.0000000000000000 0.0000000000000000 34.7141000000000020 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.0722000000000005 B N O H C 64 64 13 6 3 Direct 0.7799120180037671 0.2535815325661765 0.5049890516313353 0.7798967392829331 0.3792840369632169 0.5043126178528149 0.7798853151432509 0.5047026562033764 0.4998774389123203 0.7798678229039055 0.6315786401956226 0.4910238985935757 0.8424046564461767 0.3164890123615592 0.5055010121924660 0.8424080485722406 0.4420224419602500 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0.6900878410337807 0.7325771911844304 0.4635992490983742 0.8423982603279455 0.2346516851954888 0.5050086908596173 0.9673842051821238 0.2346406883563307 0.5051444622854266 0.0923981639918550 0.2346330069842417 0.5052923180924681 0.2174257339596600 0.2346371822248767 0.5053182835988214 0.3424693420921430 0.2346469617018134 0.5052371378531282 0.4674840579800011 0.2346546061178830 0.5051230315969261 0.5924646175797791 0.2346639154603745 0.5050051490737376 0.7174245746320083 0.2346671035409189 0.5049541932932707 0.5915164538718071 0.7633471749779084 0.4477820915853027 0.9702942096643332 0.7627612196910851 0.5328356754218508 0.3412020134518821 0.7630725049816988 0.5089072863481209 0.0922460249544882 0.7574696078174245 0.4243947242368556 0.8368930684986015 0.7630811648450495 0.5194985422917222 0.7052634376000709 0.7632084626481749 0.4844341390340391 0.7619480118483510 0.7960986391524992 0.6323124886404494 0.7256796581662919 0.8433233898819595 0.6257972808392479 0.6754868055767493 0.8030658955173265 0.6551590341105601 0.6768884277987861 0.8162872165644796 0.3840188055458920 0.7137950612159270 0.8578293466093173 0.4458029073112404 0.7014811826855226 0.8062725552749671 0.5182737500840465 0.7171946728315272 0.8123227092807390 0.6124843370368467 0.6966988882035018 0.8276637922288322 0.4465089967937185 IM9 E+ZPE = -1251.77398 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H C 64 64 13 8 3 Direct 0.022772432 0.251754433 0.501042245 0.022681264 0.377446225 0.503041632 0.022593999 0.502843982 0.500163309 0.022737561 0.629534171 0.492024346 0.085204141 0.314658790 0.503295707 0.085186386 0.440180007 0.504048475 0.084752248 0.565574660 0.497006899 0.088206797 0.689980641 0.490330603 0.147751296 0.251760367 0.501647964 0.147666657 0.377376638 0.505684797 0.147653988 0.502992991 0.503774816 0.147982824 0.626748320 0.490931166 0.210218588 0.314632334 0.504655365 0.210124397 0.440098552 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0.502264978 0.522700286 0.419172639 0.504773212 0.522517519 0.544446799 0.506261410 0.522486828 0.673178505 0.495001312 0.585243177 0.356386550 0.502010333 0.585208108 0.481922657 0.503266886 0.583823909 0.607357145 0.498320462 0.619468190 0.732014057 0.500441081 0.647765178 0.293603181 0.500724927 0.647711647 0.419159920 0.500962014 0.647501424 0.544906739 0.499428322 0.646950837 0.667304774 0.487332694 0.710254871 0.356400451 0.500034105 0.710090470 0.481985129 0.499440407 0.710784235 0.607416759 0.493056752 0.684954394 0.732295373 0.499172316 0.772774302 0.293615900 0.500088520 0.772707591 0.419227144 0.499519784 0.772614851 0.544593995 0.496943499 0.771580675 0.673404437 0.490340632 0.835233065 0.356425671 0.500096619 0.835225738 0.482030074 0.498741043 0.833958594 0.607841590 0.494872550 0.862989745 0.730920003 0.486093953 0.897764298 0.293643565 0.500684369 0.897693970 0.419217694 0.500382300 0.897519529 0.545125473 0.497029330 0.897487744 0.668257182 0.495637751 0.960219778 0.356449571 0.501763059 0.960030111 0.482062106 0.499945142 0.960957510 0.607670493 0.494424920 0.934443611 0.730058253 0.478485286 0.085267278 0.232837291 0.500674909 0.210253086 0.232838719 0.501027407 0.335255763 0.232816604 0.501275725 0.460275879 0.232792044 0.501249182 0.585284432 0.232767484 0.501024718 0.710291129 0.232798582 0.500738563 0.835299587 0.232806412 0.500474933 0.960292580 0.232822730 0.500449655 0.832729327 0.761086178 0.440650474 0.335418855 0.755264040 0.423264973 0.211290521 0.762247924 0.525692330 0.584509204 0.761471888 0.510098266 0.077632642 0.761614909 0.509662816 0.958466618 0.755655629 0.486598276 0.780099849 0.780499386 0.550684631 0.900703329 0.793525022 0.584636240 0.906242122 0.824518332 0.489549331 0.855446648 0.837227103 0.581837136 0.728933035 0.803391405 0.412271605 0.753363450 0.843817365 0.477259453 0.802679702 0.829943716 0.384089200 0.812629088 0.793033654 0.499291049 0.872568838 0.812953010 0.540785836 0.771995554 0.819044926 0.439198310 IM9' E+ZPE = -1200.67 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H 64 64 13 1 Direct 0.015177999 0.253526997 0.509123977 0.015167999 0.379200987 0.505649996 0.015163000 0.504534020 0.496482012 0.015441000 0.631025035 0.480504984 0.077664005 0.316430997 0.508665970 0.077702001 0.441924989 0.503821006 0.077373997 0.567202995 0.489789012 0.081036003 0.691641998 0.475937000 0.140156000 0.253524991 0.509789996 0.140155000 0.379162004 0.508351974 0.140200002 0.504733963 0.500591989 0.140645001 0.628332040 0.480088010 0.202678988 0.316417014 0.510139995 0.202632999 0.441902022 0.507557984 0.203278015 0.567226016 0.495947982 0.199659993 0.692403968 0.478082011 0.265162994 0.253504003 0.510236013 0.265172011 0.379166015 0.510391002 0.265206985 0.504490009 0.505851998 0.265390014 0.631096023 0.489858012 0.327684996 0.316403003 0.510709996 0.327732008 0.441904000 0.509868013 0.327288008 0.567394037 0.502786986 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0.900268988 0.420533010 0.498373992 0.900245006 0.546339966 0.489883005 0.900425062 0.669363983 0.492119004 0.962786993 0.357777003 0.503489958 0.962702961 0.483319017 0.495148012 0.963779961 0.608838009 0.488856990 0.935963993 0.731379998 0.475822981 0.087765003 0.234184008 0.510915984 0.212774003 0.234174008 0.511200020 0.337797996 0.234167002 0.511273038 0.462821015 0.234167991 0.511098972 0.587829996 0.234181013 0.510773017 0.712823989 0.234189008 0.510538999 0.837797996 0.234191013 0.510492018 0.962769006 0.234184008 0.510636979 0.834013029 0.763422033 0.453326987 0.213757002 0.764052961 0.511707001 0.585380027 0.759439986 0.538103979 0.338779997 0.756663036 0.413383008 0.079887003 0.763021982 0.496586003 0.958587004 0.757474017 0.468945000 0.844787985 0.796495981 0.589718006 0.865341027 0.835002016 0.453032985 0.777387981 0.840137018 0.435141009 0.816878944 0.865884008 0.522117016 0.716835976 0.765839975 0.539029990 0.731975988 0.787228988 0.645578966 0.697972998 0.817374998 0.555747985 0.802739942 0.806842029 0.550103019 0.816812993 0.838231049 0.485698998 0.737712965 0.797791023 0.577371023 IM10 E+ZPE = -1251.43490 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H C 64 64 13 8 3 Direct 0.025212989 0.251710999 0.504834841 0.025197233 0.377349990 0.497978025 0.025262080 0.502631347 0.490181372 0.025457701 0.629312250 0.487737045 0.087700302 0.314601977 0.502745637 0.087775531 0.440052343 0.496051751 0.087483548 0.565427134 0.488369466 0.090901351 0.689957344 0.495101126 0.150234788 0.251715065 0.505652622 0.150203466 0.377318809 0.501658215 0.150295814 0.502884586 0.495193221 0.150655091 0.626799748 0.487328739 0.212713596 0.314611180 0.505103533 0.212677266 0.440054926 0.501650211 0.213298894 0.565446364 0.496457715 0.209356759 0.690762061 0.498736993 0.275256510 0.251735147 0.506564491 0.275226865 0.377360429 0.505262793 0.275209973 0.502650303 0.503216014 0.275204121 0.629406974 0.500784468 0.337744108 0.314629724 0.506626911 0.337758193 0.440113826 0.506071684 0.337161237 0.565554385 0.507323966 0.341818073 0.689844653 0.496365399 0.400276459 0.251750257 0.507023922 0.400254809 0.377384770 0.506451674 0.400209081 0.503045628 0.507940537 0.400064713 0.627006175 0.513395966 0.462760727 0.314664889 0.506277672 0.462702675 0.440191628 0.506023659 0.463111797 0.565741416 0.509736783 0.458724282 0.691748480 0.496054883 0.525270642 0.251758691 0.506684490 0.525255320 0.377452434 0.504442385 0.525233051 0.502886069 0.505358621 0.524828260 0.630063891 0.505881072 0.587735543 0.314666427 0.504208621 0.587754767 0.440235446 0.501937916 0.587134852 0.565935810 0.502974403 0.590374133 0.691107223 0.499395546 0.650237084 0.251761163 0.505851396 0.650209152 0.377422956 0.500687469 0.650120933 0.503209088 0.499023718 0.649976851 0.627442379 0.497232091 0.712713786 0.314650740 0.501813172 0.712608865 0.440233825 0.496945904 0.712994052 0.565862733 0.495272282 0.709775754 0.691609415 0.498143802 0.775215802 0.251746768 0.504963887 0.775168362 0.377411390 0.497519037 0.775102744 0.502870630 0.493176118 0.775119541 0.629805706 0.493202566 0.837705209 0.314623213 0.500455508 0.837667142 0.440153029 0.493513873 0.837218146 0.565709164 0.489667526 0.841063164 0.690338055 0.497166254 0.900210461 0.251724131 0.504529545 0.900180674 0.377349742 0.496438258 0.900144606 0.502997717 0.489702200 0.900388518 0.627029471 0.488937189 0.962709813 0.314610164 0.500843470 0.962646146 0.440083085 0.492976964 0.963218383 0.565498397 0.486935620 0.960074934 0.691374967 0.496436265 0.025204950 0.293607879 0.502799799 0.025211187 0.419157612 0.495242163 0.025370858 0.544398447 0.487689463 0.025943690 0.672642411 0.492795843 0.087687032 0.356385149 0.500757039 0.087854228 0.481866669 0.493271661 0.087235621 0.607317640 0.486198639 0.112986629 0.730528853 0.511483486 0.150209831 0.293619279 0.504614458 0.150216564 0.419117695 0.499805465 0.150417615 0.544801190 0.492452203 0.150937391 0.667657078 0.486574738 0.212714809 0.356397264 0.504256424 0.212663252 0.481883097 0.500085546 0.213883669 0.607371265 0.494081375 0.183548914 0.731142803 0.518405917 0.275238214 0.293634417 0.506304215 0.275211044 0.419182419 0.504743505 0.275196721 0.544448172 0.502675878 0.275213447 0.673319602 0.498582700 0.337742776 0.356418720 0.506480148 0.337769351 0.481949690 0.506431395 0.336546722 0.607514176 0.508753130 0.372337821 0.729788586 0.465747462 0.400260043 0.293655845 0.506908954 0.400235252 0.419193326 0.506617483 0.400093929 0.544971244 0.509715745 0.399651357 0.667853394 0.512126569 0.462771719 0.356457703 0.505997970 0.462655235 0.482029414 0.506996208 0.463371316 0.607585054 0.511637273 0.437807513 0.730520446 0.468339565 0.525255082 0.293662081 0.505816406 0.525234764 0.419275413 0.504245889 0.525158726 0.544665533 0.506610618 0.524219098 0.673356745 0.501262785 0.587724076 0.356460808 0.503068206 0.587753244 0.482074799 0.502101352 0.586499139 0.607843074 0.502377795 0.615277575 0.731498129 0.505129918 0.650224189 0.293659883 0.503839671 0.650184457 0.419239342 0.499588246 0.650036282 0.545138385 0.499006096 0.649825916 0.668220039 0.495833235 0.712692992 0.356435945 0.499688725 0.712535967 0.482079084 0.496064058 0.713346739 0.607688240 0.494847810 0.686878092 0.730560171 0.503164477 0.775210568 0.293634307 0.502160861 0.775129724 0.419237611 0.495579412 0.775095654 0.544643720 0.492312685 0.775415319 0.672842190 0.496075826 0.837672757 0.356406605 0.497743943 0.837683511 0.481985843 0.491642964 0.836941782 0.607571703 0.489821851 0.865546397 0.730789894 0.504566908 0.900210176 0.293617164 0.501738003 0.900158690 0.419150744 0.493858114 0.900203609 0.544908717 0.487942210 0.900683249 0.667826472 0.492102584 0.962700201 0.356388446 0.498119726 0.962630158 0.481904306 0.490344682 0.963818599 0.607367969 0.486766078 0.936655949 0.730265064 0.503756150 0.087723303 0.232798445 0.505834755 0.212750520 0.232817044 0.506379542 0.337771778 0.232830725 0.506949892 0.462780474 0.232840533 0.507149742 0.587759145 0.232833527 0.506988932 0.712726300 0.232843142 0.506538929 0.837705780 0.232825560 0.505953742 0.962710289 0.232802621 0.505652970 0.834627806 0.762564185 0.511687386 0.337166376 0.756520126 0.436047722 0.213109869 0.761179034 0.541407500 0.585783200 0.763315880 0.513790130 0.079169964 0.760592666 0.526048182 0.959699597 0.756277985 0.511064582 0.749533850 0.863442220 0.577294082 0.863570071 0.839326642 0.521317648 0.862797223 0.876226869 0.438820693 0.868969636 0.888212077 0.553657737 0.709280412 0.756884737 0.506691577 0.675465472 0.879614417 0.454758175 0.748361540 0.886068582 0.379505493 0.770889384 0.870205942 0.512124291 0.845312639 0.868507608 0.505662556 0.729477578 0.879045961 0.445655521 IM11 E+ZPE = -1204.89035 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H 64 64 13 2 Direct 0.022858629 0.251669324 0.501487724 0.022875372 0.377292353 0.500877132 0.022927327 0.502595138 0.495132036 0.023092959 0.629290547 0.488133296 0.085384630 0.314545659 0.502670594 0.085432933 0.439995696 0.500544913 0.085099606 0.565379167 0.491907290 0.088539785 0.689974762 0.491230261 0.147902908 0.251661384 0.502289465 0.147886599 0.377260238 0.504194321 0.147928710 0.502833268 0.499686415 0.148270513 0.626693156 0.487940438 0.210420246 0.314549093 0.504827153 0.210350180 0.440017234 0.505421103 0.210914137 0.565387793 0.499365618 0.207054036 0.690748160 0.494617525 0.272929400 0.251667428 0.502981237 0.272898114 0.377309358 0.507312355 0.272877606 0.502616512 0.506859727 0.272850459 0.629360271 0.500277329 0.335409695 0.314579175 0.505914733 0.335435770 0.440064953 0.509340879 0.334828131 0.565553011 0.509242900 0.339481566 0.689688995 0.491683111 0.397915922 0.251704213 0.503194090 0.397913638 0.377333396 0.508013302 0.397860202 0.503025354 0.511051833 0.397732322 0.627048097 0.512186932 0.460409207 0.314617307 0.505196798 0.460365621 0.440160447 0.509028307 0.460787970 0.565744438 0.511007067 0.456363531 0.691570295 0.490894752 0.522894569 0.251729350 0.502731559 0.522899232 0.377408973 0.505771830 0.522885957 0.502859751 0.508325874 0.522478453 0.630037407 0.504117475 0.585382453 0.314644916 0.503067447 0.585408672 0.440211655 0.505024662 0.584793324 0.565899491 0.504283663 0.588005008 0.691011619 0.494276606 0.647869100 0.251738526 0.501817063 0.647858156 0.377417324 0.502319109 0.647801770 0.503181121 0.502311041 0.647635038 0.627336501 0.496028308 0.710357984 0.314651372 0.500974194 0.710290606 0.440222836 0.500501571 0.710689925 0.565807240 0.497195677 0.707400014 0.691472109 0.493123189 0.772843441 0.251720724 0.501154366 0.772838112 0.377418725 0.499727448 0.772813559 0.502840795 0.497066503 0.772808657 0.629729883 0.492445401 0.835327185 0.314614999 0.500114367 0.835370105 0.440148222 0.497632898 0.834924250 0.565661801 0.492457613 0.838616810 0.690351406 0.492505385 0.897833770 0.251704845 0.501033355 0.897838433 0.377330484 0.499159756 0.897864223 0.502972607 0.494296854 0.898061123 0.627001010 0.489323380 0.960358055 0.314574807 0.500771655 0.960338260 0.440048854 0.497586613 0.960888990 0.565467463 0.490409474 0.957622871 0.691496559 0.492066803 0.022868452 0.293570901 0.501630437 0.022881656 0.419104810 0.499603685 0.023003166 0.544353228 0.492021657 0.023529377 0.672691587 0.490103419 0.085376041 0.356327375 0.502716721 0.085493899 0.481815570 0.498289838 0.084839224 0.607243574 0.488014310 0.110785008 0.730765389 0.504055087 0.147906358 0.293561560 0.503442945 0.147893962 0.419065635 0.503580028 0.148016299 0.544742784 0.496451483 0.148544783 0.667512244 0.484750082 0.210403616 0.356334683 0.505856205 0.210322463 0.481844416 0.504216846 0.211484590 0.607291321 0.495393925 0.181380090 0.731418899 0.510848408 0.272924356 0.293566340 0.504840504 0.272887979 0.419132859 0.507943384 0.272849222 0.544417788 0.505707132 0.272873466 0.673238779 0.495319389 0.335405198 0.356363364 0.507566336 0.335432416 0.481907712 0.509961183 0.334210643 0.607522033 0.508957757 0.369961986 0.729208811 0.458238705 0.397914923 0.293603263 0.505033678 0.397911568 0.419142392 0.509446800 0.397772102 0.544969266 0.511976673 0.397319775 0.667876581 0.508693621 0.460414869 0.356403391 0.506594546 0.460308949 0.482001887 0.510271415 0.461033595 0.607606538 0.511072587 0.435437626 0.729979408 0.460701540 0.522895235 0.293629362 0.503775765 0.522889716 0.419238545 0.506871590 0.522825716 0.544646027 0.508607315 0.521872146 0.673273504 0.497095451 0.585376315 0.356436797 0.503694711 0.585418284 0.482050128 0.505465806 0.584151045 0.607792030 0.501879040 0.612942804 0.731472140 0.497135250 0.647872431 0.293642988 0.501773183 0.647847830 0.419230908 0.502574450 0.647728158 0.545104539 0.501329191 0.647451557 0.668084326 0.492406045 0.710349371 0.356442868 0.500792314 0.710231126 0.482059799 0.499928153 0.711041328 0.607612746 0.494970055 0.684508205 0.730455941 0.495240328 0.772836256 0.293623895 0.500526437 0.772823789 0.419243298 0.499092813 0.772813701 0.544600863 0.495401582 0.773043624 0.672763729 0.492509877 0.835321761 0.356403528 0.499470336 0.835397989 0.481971613 0.496070417 0.834655594 0.607511484 0.490839609 0.862868789 0.730934563 0.495838392 0.897836054 0.293603455 0.500478033 0.897839670 0.419135249 0.497921236 0.897910284 0.544870201 0.491910453 0.898292092 0.667821417 0.489939477 0.960356152 0.356358199 0.500171314 0.960323795 0.481869251 0.495373362 0.961486446 0.607329617 0.488484497 0.934047908 0.730471656 0.495461407 0.085378974 0.232759984 0.501541728 0.210423863 0.232753830 0.501950729 0.335437269 0.232769242 0.502290319 0.460409921 0.232803308 0.502395227 0.585381216 0.232816522 0.502094076 0.710353749 0.232807291 0.501616422 0.835337178 0.232793940 0.501292461 0.960330932 0.232778171 0.501281926 0.831753393 0.762756271 0.499068136 0.334770675 0.755522553 0.426690328 0.210998883 0.761802160 0.531104132 0.583565342 0.763450604 0.503109682 0.077126599 0.761102441 0.515903473 0.956946522 0.756645344 0.500283371 0.707087059 0.756739794 0.497677443 TS11 E+ZPE = -1202.88159 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H 64 64 13 2 Direct 0.530574040 0.251768004 0.502254000 0.530545015 0.377473010 0.500208012 0.530541018 0.502952003 0.498169997 0.530350970 0.629845047 0.494463011 0.593036991 0.314675987 0.502012010 0.593056024 0.440260995 0.501233996 0.592616021 0.565907019 0.498865977 0.595566996 0.690765963 0.493385997 0.655516976 0.251749982 0.503183017 0.655507031 0.377424000 0.503155999 0.655520973 0.503193044 0.502942039 0.655848965 0.627353039 0.497902001 0.718018992 0.314633021 0.504310017 0.717938006 0.440193001 0.505156999 0.718570007 0.565818009 0.504482975 0.716286008 0.690730963 0.494704020 0.780501024 0.251695010 0.504167967 0.780495980 0.377380017 0.506097974 0.780494981 0.502777005 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0.565460045 0.489303006 0.213709990 0.691590020 0.493313991 0.280626001 0.251691027 0.502472991 0.280578989 0.377359990 0.499840993 0.280494005 0.502713049 0.493710022 0.279879990 0.629779992 0.487518023 0.343095994 0.314624999 0.500590028 0.343091022 0.440156985 0.496953022 0.342388977 0.565770976 0.490581990 0.344981007 0.690891016 0.491982016 0.405609978 0.251743993 0.501968034 0.405566011 0.377414000 0.498877999 0.405490020 0.503161012 0.494762991 0.405145993 0.627363973 0.491608005 0.468077020 0.314672004 0.500489011 0.468006978 0.440260995 0.497978974 0.468391023 0.565862019 0.494195015 0.464737005 0.691841995 0.492805998 0.530563001 0.293666999 0.501379019 0.530541018 0.419307006 0.499635986 0.530550011 0.544745971 0.496985987 0.530319993 0.673321031 0.493395013 0.593020955 0.356469983 0.501637999 0.593102989 0.482113974 0.500814966 0.592266998 0.607815052 0.497090990 0.621082026 0.730016990 0.493175011 0.655516976 0.293653015 0.503153974 0.655489996 0.419242007 0.503272011 0.655584973 0.545149044 0.502322968 0.656275978 0.668183995 0.494325991 0.717998008 0.356429022 0.504598007 0.717908028 0.482039030 0.505354002 0.719254017 0.607759998 0.502655029 0.691402980 0.731180000 0.494427008 0.780502975 0.293599994 0.505087967 0.780466954 0.419209974 0.506609036 0.780540994 0.544568006 0.507349022 0.781923004 0.673054001 0.497716989 0.842984007 0.356364023 0.506878013 0.843057000 0.481911998 0.508064996 0.842490948 0.607397034 0.509239958 0.867771964 0.730519018 0.466769997 0.905523043 0.293556011 0.505958013 0.905492019 0.419079014 0.507781973 0.905620018 0.544797015 0.508279969 0.906376973 0.667621034 0.507673965 0.968034005 0.356314985 0.506982984 0.967951020 0.481799966 0.506172004 0.969181048 0.607270992 0.505275004 0.933349004 0.729999023 0.463775979 0.030568000 0.293532000 0.505295980 0.030540000 0.419072008 0.505308982 0.030504001 0.544264987 0.501062999 0.030540000 0.673066968 0.494496989 0.093075997 0.356306990 0.504683015 0.093082005 0.481770021 0.500298019 0.091807997 0.607159015 0.491131016 0.127840997 0.730897036 0.516452024 0.155613998 0.293552000 0.503557977 0.155568009 0.419055003 0.501169995 0.155348008 0.544702016 0.492608015 0.154618996 0.667397960 0.482222992 0.218104000 0.356350012 0.501616011 0.217934984 0.481850021 0.495797011 0.218463992 0.607241981 0.485452009 0.193373000 0.731321977 0.512990002 0.280619007 0.293590022 0.501624996 0.280571019 0.419169013 0.498335996 0.280420013 0.544458996 0.490714011 0.279041001 0.673084000 0.490179980 0.343084003 0.356411989 0.499563981 0.343104012 0.481976997 0.494946011 0.341702993 0.607671042 0.489262005 0.373020998 0.730321987 0.491683997 0.405600984 0.293644005 0.500749003 0.405575004 0.419223985 0.497718001 0.405425021 0.545079979 0.492912994 0.404877004 0.668068008 0.492525980 0.468075022 0.356462978 0.499564993 0.467975002 0.482104029 0.496829005 0.468746993 0.607707031 0.493187982 0.441052981 0.731298021 0.492262002 0.593038989 0.232831989 0.502879967 0.717984019 0.232803005 0.503512040 0.842994951 0.232761989 0.503906014 0.968043997 0.232736001 0.503860995 0.093108996 0.232730012 0.503575029 0.218142995 0.232748006 0.503113985 0.343140009 0.232796989 0.502615989 0.468105998 0.232834983 0.502489979 0.354798991 0.767241994 0.490029990 0.967941979 0.757220998 0.435631982 0.716252985 0.765093994 0.496247994 0.093218997 0.758909991 0.540204983 0.594160956 0.765661021 0.493631974 0.637917002 0.781376025 0.494937975 0.420946984 0.768042975 0.490663993 IM12 E+ZPE = -1203.93995 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H 64 64 13 2 Direct 0.530565047 0.251545012 0.502787999 0.530555007 0.377204002 0.501399995 0.530543968 0.502508985 0.497783015 0.530353016 0.629304997 0.490516976 0.593056976 0.314455990 0.503139959 0.593097993 0.439965998 0.502170036 0.592585996 0.565422024 0.496755987 0.595874003 0.690572008 0.492240995 0.655570983 0.251563995 0.503505997 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0.503557028 0.093065000 0.439990998 0.501649989 0.092532001 0.565548011 0.497946008 0.096883995 0.690078002 0.493776997 0.155517999 0.251551990 0.503171026 0.155499001 0.377182986 0.501214982 0.155488997 0.502902992 0.497276983 0.155596999 0.626797990 0.491333017 0.218025987 0.314440990 0.501652014 0.217931011 0.439933993 0.497601989 0.218489996 0.565514990 0.492810997 0.214454003 0.692332979 0.492783979 0.280521984 0.251531990 0.502597988 0.280502998 0.377180980 0.499011000 0.280445018 0.502499974 0.494095011 0.280521984 0.629819003 0.490231991 0.343021003 0.314422995 0.500851981 0.343035992 0.439890999 0.496369986 0.342381007 0.565357958 0.491227002 0.347439994 0.690301022 0.490238983 0.405540982 0.251528995 0.502457963 0.405523995 0.377149992 0.499186996 0.405452001 0.502754972 0.494335008 0.405443008 0.626443982 0.489005999 0.468047994 0.314432995 0.501450012 0.467988991 0.439913993 0.498250007 0.468425996 0.565244004 0.492419016 0.465079985 0.690904972 0.489464006 0.530559004 0.293449996 0.502358971 0.530549012 0.419019014 0.500590977 0.530526980 0.544218010 0.495588018 0.529822985 0.672354008 0.489270990 0.593055025 0.356247019 0.503083993 0.593150001 0.481782988 0.501070022 0.592099028 0.607192970 0.493732009 0.619112029 0.729734026 0.498478994 0.655574980 0.293474995 0.503985992 0.655562989 0.419020003 0.504609997 0.655626989 0.544804982 0.500797977 0.655525969 0.667444003 0.490308995 0.718079994 0.356280013 0.505912013 0.718002957 0.481851010 0.505666985 0.719128017 0.607451979 0.499778985 0.689100042 0.730310998 0.492009983 0.780570971 0.293487001 0.505449007 0.780568021 0.419102008 0.507571999 0.780618031 0.544462952 0.506213006 0.781044996 0.673407953 0.497698007 0.843055001 0.356287980 0.507286002 0.843173008 0.481893976 0.508072020 0.842243039 0.607560000 0.507211971 0.877145972 0.731099012 0.474473004 0.905557969 0.293494995 0.505616018 0.905567010 0.419062997 0.507601991 0.905638004 0.544933991 0.507619011 0.905872019 0.667734989 0.505770026 0.968056940 0.356286002 0.506099999 0.968020015 0.481882987 0.505995977 0.969191041 0.607496044 0.504953985 0.942192934 0.731746038 0.473275992 0.030544000 0.293480984 0.504463013 0.030544000 0.419088986 0.504374018 0.030596999 0.544447018 0.502242041 0.030575001 0.673518007 0.495288986 0.093006002 0.356258007 0.503255022 0.093103001 0.481851010 0.500560985 0.092056001 0.607511978 0.495736015 0.127871011 0.732356032 0.500966000 0.155525993 0.293460984 0.502811030 0.155480991 0.419000004 0.499970989 0.155474008 0.544878992 0.495615004 0.155560003 0.667579002 0.489540979 0.218003004 0.356229986 0.500474996 0.217849001 0.481777988 0.495900020 0.219003015 0.607451045 0.490993997 0.193470998 0.732761962 0.499642029 0.280514989 0.293437001 0.501618985 0.280467977 0.419000004 0.497283026 0.280369004 0.544287954 0.492360994 0.280806009 0.673738994 0.491013991 0.343001018 0.356211002 0.499480016 0.343001993 0.481712989 0.494532991 0.341769014 0.607317969 0.489783001 0.380380995 0.732765973 0.491546978 0.405532988 0.293437001 0.501481997 0.405508007 0.418947010 0.497673994 0.405319006 0.544653005 0.492249000 0.405225029 0.667244994 0.488352002 0.468049993 0.356221002 0.500553012 0.467912001 0.481725022 0.496600018 0.468697983 0.606989016 0.489947006 0.446360995 0.731794994 0.491700005 0.593074962 0.232641991 0.503094022 0.718079994 0.232658996 0.503487996 0.843057000 0.232668996 0.503773993 0.968028009 0.232683007 0.503744002 0.093016001 0.232649985 0.503472969 0.218006002 0.232633007 0.503141984 0.343023977 0.232620013 0.502901986 0.468056988 0.232636991 0.502879018 0.347312994 0.763035993 0.492370011 0.719070964 0.761982982 0.533589018 0.092840002 0.761758039 0.509177981 0.842330973 0.760282999 0.454770007 0.588119969 0.763136981 0.464744984 0.760585027 0.765891019 0.497895010 0.541069968 0.760887004 0.484883020 TS12 E+ZPE = -1203.05034 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H 64 64 13 2 Direct 0.032281000 0.252300004 0.497129998 0.032281999 0.377977016 0.500880011 0.032281000 0.503373977 0.503628021 0.032262998 0.630652016 0.502340970 0.094779997 0.315192026 0.499711978 0.094816000 0.440734012 0.503219019 0.094259002 0.566335970 0.503933000 0.098213003 0.691800018 0.498943012 0.157276000 0.252292999 0.497670008 0.157271991 0.377932017 0.502020014 0.157264997 0.503657985 0.504149017 0.157315007 0.627596004 0.501836014 0.219793017 0.315184004 0.500118006 0.219725996 0.440710991 0.503255022 0.220277986 0.566212016 0.503154986 0.216265999 0.691973972 0.496048998 0.282286992 0.252277999 0.497644003 0.282288991 0.377945011 0.501506990 0.282296985 0.503290021 0.502911984 0.282321990 0.630207021 0.500298968 0.344798002 0.315174993 0.499260994 0.344841992 0.440682007 0.501564032 0.344339988 0.566142016 0.501148988 0.348542999 0.690715029 0.499464989 0.407303991 0.252274015 0.497016011 0.407304990 0.377914022 0.499656993 0.407321978 0.503577985 0.500499008 0.407397968 0.627430016 0.499314018 0.469809005 0.315179993 0.497614011 0.469770986 0.440681018 0.499140996 0.470320003 0.566198994 0.498930990 0.466028987 0.692992973 0.500140025 0.532307976 0.252275993 0.496140998 0.532318016 0.377943995 0.497537987 0.532311022 0.503296010 0.498183981 0.532227989 0.630473996 0.498238997 0.594807994 0.315194004 0.496167985 0.594862001 0.440701018 0.497276983 0.594273967 0.566260971 0.497159990 0.598644970 0.690886950 0.500075992 0.657311010 0.252290004 0.495616997 0.657324000 0.377938006 0.496358976 0.657290977 0.503650018 0.497253003 0.657356975 0.627538037 0.496313008 0.719810028 0.315203015 0.495786001 0.719770011 0.440732007 0.497238987 0.720301992 0.566272015 0.497765994 0.716181991 0.693020005 0.499740989 0.782311997 0.252301982 0.495669989 0.782311997 0.377979983 0.496965993 0.782298008 0.503355021 0.498831018 0.782249996 0.630514985 0.499121001 0.844801975 0.315211009 0.496679996 0.844856030 0.440740990 0.499089997 0.844258002 0.566295971 0.500899974 0.848689056 0.690921016 0.498124978 0.907295997 0.252308987 0.496313989 0.907298947 0.377956000 0.498833011 0.907286956 0.503696995 0.501587981 0.907320931 0.627561993 0.503052008 0.969794017 0.315209004 0.498304992 0.969741009 0.440745001 0.501519012 0.970296972 0.566335970 0.503335000 0.966207948 0.692847040 0.497990015 0.032283001 0.294209988 0.498508986 0.032280000 0.419814995 0.502071012 0.032277000 0.545161022 0.503997033 0.032193999 0.674197945 0.499778004 0.094766995 0.356990994 0.501061037 0.094856999 0.482581991 0.504018008 0.093792994 0.608241971 0.503046978 0.127385007 0.731451975 0.491194986 0.157282995 0.294203010 0.499390990 0.157269006 0.419757001 0.503177986 0.157269006 0.545607995 0.504128991 0.157602993 0.668305972 0.499556989 0.219791994 0.356985006 0.501496012 0.219698993 0.482562980 0.503786015 0.220803996 0.608114994 0.502045988 0.193249998 0.733102013 0.485132002 0.282294986 0.294189988 0.499217019 0.282285993 0.419784996 0.502376024 0.282319016 0.545086023 0.502681003 0.282537019 0.673958002 0.498132001 0.344790008 0.356980006 0.500331997 0.344892003 0.482531003 0.501859014 0.343930986 0.608080983 0.500276032 0.379375988 0.733179980 0.501904001 0.407305990 0.294193010 0.498035003 0.407308036 0.419735985 0.500200989 0.407342010 0.545537007 0.500226014 0.407292999 0.668238995 0.499227997 0.469816999 0.356983000 0.498276993 0.469742008 0.482531003 0.499291018 0.470817010 0.608120049 0.498790997 0.444759007 0.733621019 0.501456973 0.532311973 0.294194026 0.496517003 0.532316018 0.419782990 0.497893016 0.532314019 0.545104979 0.497985997 0.532266008 0.674286021 0.499676988 0.594812990 0.356994978 0.496490016 0.594888981 0.482558035 0.497393027 0.593751026 0.608230982 0.496858016 0.629846967 0.733213001 0.506241985 0.657309011 0.294208999 0.495642022 0.657320955 0.419761974 0.496694011 0.657263997 0.545618984 0.497034993 0.657233021 0.668308994 0.496477994 0.719828015 0.357006022 0.496111007 0.719714005 0.482587980 0.497586993 0.720758982 0.608166971 0.497341997 0.695451987 0.733444977 0.505934000 0.782308999 0.294221004 0.495820992 0.782313996 0.419820984 0.497617997 0.782280973 0.545145967 0.499111004 0.782356012 0.674251955 0.498654010 0.844801023 0.357015005 0.497356012 0.844876966 0.482597980 0.499870004 0.843728019 0.608229004 0.501337006 0.880122974 0.733187012 0.489841023 0.907297996 0.294221993 0.497034012 0.907298947 0.419777990 0.499832008 0.907256027 0.545653984 0.502240017 0.907149060 0.668303005 0.502520035 0.969794017 0.357010994 0.499359986 0.969691998 0.482597980 0.502485993 0.970777944 0.608211971 0.503371003 0.945756924 0.733259045 0.490037994 0.094778998 0.233397010 0.496730014 0.219779004 0.233392999 0.496980008 0.344796003 0.233379016 0.496811985 0.469808006 0.233373989 0.496254005 0.594809993 0.233379016 0.495736996 0.719810028 0.233399016 0.495536007 0.844807019 0.233402010 0.495743007 0.969784976 0.233402010 0.496254005 0.845538945 0.762763029 0.482396014 0.205808995 0.758860981 0.605180967 0.595058045 0.762782974 0.511969998 0.101490000 0.765443002 0.518281995 0.344431991 0.762943027 0.504350006 0.144690011 0.772256009 0.561614978 0.244192004 0.772298975 0.579559029 IM13 E+ZPE = -1204.61797 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H 64 64 13 2 Direct 0.032350001 0.252301982 0.497056000 0.032312999 0.377972978 0.500589015 0.032292999 0.503355021 0.502740037 0.032205000 0.630503007 0.502551988 0.094837002 0.315198977 0.499495012 0.094838001 0.440721018 0.502731021 0.094254999 0.566283993 0.503274036 0.098555995 0.690895027 0.501173981 0.157352003 0.252292010 0.497603001 0.157315994 0.377936000 0.501777992 0.157279997 0.503648974 0.503707999 0.157344996 0.627529026 0.501595985 0.219842004 0.315185021 0.499805971 0.219764991 0.440717996 0.503219019 0.220278986 0.566243004 0.503176974 0.216228004 0.692879952 0.500743973 0.282359009 0.252279015 0.497524004 0.282309999 0.377961989 0.501452986 0.282325011 0.503323977 0.503391978 0.282249996 0.630444986 0.501981006 0.344829002 0.315192026 0.499045990 0.344871994 0.440712996 0.502084015 0.344280010 0.566257015 0.502484981 0.348641996 0.690902994 0.501258008 0.407353002 0.252287010 0.496883990 0.407314983 0.377931000 0.499860988 0.407325023 0.503645018 0.501646984 0.407357998 0.627542982 0.502040989 0.469839030 0.315196010 0.497568992 0.469772033 0.440720001 0.499840993 0.470295021 0.566252015 0.500347974 0.466155987 0.693039016 0.500778014 0.532338953 0.252292999 0.496053016 0.532314019 0.377965011 0.497750999 0.532323013 0.503349032 0.498928016 0.532205006 0.630483996 0.499018023 0.594834974 0.315205982 0.496236004 0.594855007 0.440734012 0.497511001 0.594273967 0.566288993 0.497139015 0.598644970 0.690838984 0.501099001 0.657338989 0.252307998 0.495593997 0.657317005 0.377953995 0.496443985 0.657306014 0.503673039 0.496888989 0.657326998 0.627566993 0.494962019 0.719845002 0.315216009 0.495950007 0.719766965 0.440741979 0.496794996 0.720296996 0.566281026 0.496734000 0.716112948 0.692990995 0.501040979 0.782328033 0.252308987 0.495722000 0.782322989 0.377986989 0.496829005 0.782306002 0.503352988 0.497810982 0.782208028 0.630491029 0.498559004 0.844842040 0.315216998 0.496753014 0.844852984 0.440737007 0.498345993 0.844275037 0.566286960 0.499810021 0.848575998 0.690864972 0.499494000 0.907335016 0.252312009 0.496313008 0.907327973 0.377953995 0.498569982 0.907286956 0.503667984 0.500450003 0.907305990 0.627560015 0.502952985 0.969847976 0.315207987 0.498194010 0.969760042 0.440735990 0.500845021 0.970278986 0.566278993 0.502454989 0.966055967 0.693058027 0.499899015 0.032343001 0.294226004 0.498360008 0.032301002 0.419822990 0.501608007 0.032287001 0.545163000 0.503113985 0.032389998 0.674274977 0.501375033 0.094809005 0.357013989 0.500829993 0.094866997 0.482591991 0.503341960 0.093776001 0.608256971 0.502618014 0.129976001 0.733326022 0.502969025 0.157340000 0.294216993 0.499130999 0.157302005 0.419773018 0.502894995 0.157251995 0.545632006 0.503591006 0.157298995 0.668321027 0.500256006 0.219828990 0.357000994 0.501246999 0.219722998 0.482586991 0.503809996 0.220764002 0.608163015 0.502262004 0.195492004 0.733461955 0.501623984 0.282340000 0.294205015 0.498873000 0.282314995 0.419815984 0.502507981 0.282292988 0.545137011 0.503283970 0.282397980 0.674211956 0.501214982 0.344803997 0.357006022 0.500285997 0.344913986 0.482581002 0.502697992 0.343783002 0.608225982 0.502327018 0.379826007 0.733353000 0.498785999 0.407338013 0.294218010 0.497862012 0.407317029 0.419768018 0.500750015 0.407278011 0.545618984 0.501717977 0.407277012 0.668318994 0.502377985 0.469824993 0.357008989 0.498390000 0.469743007 0.482591002 0.500307036 0.470745017 0.608159005 0.500599993 0.445343996 0.733582008 0.498120992 0.532338001 0.294221004 0.496518996 0.532315019 0.419819006 0.498340994 0.532299982 0.545153989 0.498836016 0.532340000 0.674229978 0.500594963 0.594809993 0.357019016 0.496610996 0.594892978 0.482600013 0.497610974 0.593744983 0.608244993 0.496482993 0.629798004 0.732994981 0.511789035 0.657344984 0.294238009 0.495739020 0.657311961 0.419789996 0.496666993 0.657269993 0.545638984 0.496416998 0.657252006 0.668333005 0.495094008 0.719834010 0.357030005 0.496231005 0.719728994 0.482606002 0.496867001 0.720758031 0.608173015 0.496121004 0.695453985 0.733236023 0.511334002 0.782342022 0.294236993 0.495981011 0.782311997 0.419836012 0.497092983 0.782302956 0.545159978 0.497987990 0.782371000 0.674206956 0.499330026 0.844821960 0.357032011 0.497285019 0.844884009 0.482600013 0.498798021 0.843761994 0.608239993 0.500624006 0.879770953 0.733198990 0.492202019 0.907345008 0.294239987 0.497065997 0.907313032 0.419791012 0.499285007 0.907279058 0.545639973 0.501053982 0.907258977 0.668323994 0.503404032 0.969834938 0.357019978 0.499126000 0.969715028 0.482606002 0.501519993 0.970763955 0.608184993 0.503063018 0.945452011 0.733434977 0.493021983 0.094847001 0.233415994 0.496731026 0.219850998 0.233402010 0.497049989 0.344863000 0.233397999 0.496766016 0.469850022 0.233397010 0.496095979 0.594847964 0.233417010 0.495608993 0.719831013 0.233417010 0.495511994 0.844829002 0.233428988 0.495769993 0.969837032 0.233427999 0.496196015 0.845092043 0.762690008 0.484616005 0.208405997 0.815541995 0.588764028 0.595038012 0.762342978 0.521637022 0.095640006 0.763233024 0.506536018 0.345137009 0.763099014 0.496896012 0.165859995 0.808781020 0.561298040 0.239315999 0.797860967 0.559711009 IM14 (12O) E+ZPE = -1190.76606 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O 64 64 12 Direct 0.032324595 0.252309125 0.497071755 0.032305428 0.377977621 0.500558612 0.032305883 0.503361724 0.502678630 0.032246389 0.630505205 0.502448693 0.094817309 0.315208125 0.499460876 0.094846168 0.440734919 0.502628454 0.094284221 0.566294652 0.503237432 0.098592295 0.690885522 0.501083025 0.157323929 0.252309592 0.497511254 0.157306513 0.377950341 0.501671502 0.157288550 0.503675017 0.503643744 0.157387357 0.627550510 0.501544607 0.219822852 0.315206009 0.499841721 0.219757306 0.440736430 0.503100634 0.220313507 0.566280147 0.503184852 0.216137025 0.693065499 0.501229598 0.282324393 0.252305471 0.497433111 0.282311093 0.377977318 0.501401893 0.282300982 0.503341120 0.503277611 0.282275977 0.630513172 0.501948546 0.344818320 0.315207603 0.499110909 0.344861454 0.440729617 0.502011883 0.344285839 0.566272180 0.502436513 0.348662290 0.690887170 0.501222860 0.407323929 0.252310526 0.496859978 0.407312699 0.377952429 0.499854470 0.407300327 0.503658534 0.501506579 0.407401585 0.627531334 0.502068988 0.469826897 0.315210103 0.497650583 0.469762183 0.440736650 0.499762217 0.470308012 0.566250916 0.500211999 0.466208804 0.693028357 0.501017157 0.532326629 0.252306295 0.496122649 0.532308595 0.377982126 0.497830913 0.532309071 0.503348427 0.498770402 0.532259299 0.630475754 0.499055102 0.594822460 0.315215405 0.496346480 0.594849772 0.440737117 0.497499897 0.594279058 0.566283279 0.497091433 0.598662481 0.690833984 0.501212641 0.657329044 0.252313410 0.495680113 0.657315483 0.377959489 0.496511593 0.657296592 0.503669962 0.496891963 0.657358212 0.627569740 0.495117040 0.719831631 0.315219086 0.495986263 0.719757782 0.440741979 0.496894241 0.720300755 0.566279378 0.496777374 0.716168097 0.692989511 0.501043067 0.782326177 0.252310169 0.495792613 0.782316708 0.377988170 0.496867223 0.782310474 0.503357109 0.497860146 0.782247998 0.630480919 0.498648188 0.844825196 0.315217163 0.496812333 0.844853841 0.440740413 0.498434260 0.844296355 0.566285476 0.499854028 0.848610258 0.690841621 0.499519974 0.907324452 0.252312504 0.496381976 0.907315982 0.377958994 0.498614210 0.907301041 0.503673094 0.500521122 0.907352336 0.627552817 0.502944949 0.969827039 0.315210460 0.498248457 0.969757853 0.440743875 0.500800444 0.970302492 0.566282784 0.502445941 0.966112115 0.693046708 0.499837102 0.032324428 0.294224246 0.498344316 0.032300464 0.419822468 0.501513539 0.032307646 0.545158440 0.503023693 0.032360874 0.674234483 0.501287114 0.094801909 0.357012121 0.500761151 0.094880499 0.482594079 0.503263469 0.093803802 0.608239333 0.502593685 0.129746674 0.733322176 0.503234553 0.157320467 0.294224713 0.499121508 0.157303956 0.419776809 0.502770662 0.157282436 0.545639314 0.503593758 0.157289657 0.668299379 0.500223862 0.219817665 0.357010994 0.501200746 0.219707034 0.482592101 0.503655070 0.220821721 0.608171642 0.502278993 0.195406342 0.733548602 0.503091143 0.282321633 0.294219438 0.498992935 0.282310570 0.419821094 0.502463405 0.282303718 0.545138220 0.503244803 0.282402810 0.674249868 0.501258135 0.344806614 0.357013577 0.500276854 0.344888862 0.482583420 0.502554044 0.343810553 0.608225103 0.502276526 0.379924647 0.733309923 0.498540876 0.407322596 0.294228064 0.497921426 0.407313460 0.419776562 0.500707622 0.407285196 0.545615193 0.501608418 0.407331352 0.668284819 0.502545407 0.469818427 0.357016269 0.498451565 0.469724545 0.482591881 0.500150623 0.470812062 0.608135763 0.500548425 0.445585815 0.733506625 0.498355010 0.532325249 0.294225812 0.496595051 0.532304360 0.419824253 0.498329795 0.532309832 0.545140363 0.498657553 0.532428457 0.674194099 0.500761404 0.594807185 0.357021928 0.496740612 0.594885603 0.482591936 0.497546909 0.593796183 0.608229498 0.496502197 0.629868380 0.733036080 0.511552739 0.657329377 0.294233696 0.495821055 0.657306204 0.419783073 0.496737733 0.657277035 0.545628984 0.496461290 0.657307869 0.668337785 0.495331886 0.719826873 0.357024730 0.496221704 0.719722665 0.482597101 0.496939639 0.720781489 0.608168510 0.496243027 0.695519317 0.733254979 0.511030794 0.782328984 0.294230042 0.496060514 0.782309475 0.419829253 0.497214943 0.782315471 0.545155308 0.497964516 0.782400407 0.674195198 0.499372451 0.844812538 0.357024153 0.497326748 0.844892193 0.482596991 0.498902992 0.843796349 0.608227355 0.500656054 0.879740024 0.733158771 0.492280288 0.907327117 0.294231691 0.497117976 0.907310653 0.419785353 0.499294688 0.907290478 0.545632226 0.501157688 0.907282484 0.668308774 0.503427443 0.969818760 0.357015252 0.499226953 0.969722546 0.482601057 0.501486110 0.970784892 0.608170433 0.502980477 0.945385965 0.733435966 0.493031221 0.094825285 0.233412917 0.496685469 0.219823566 0.233410582 0.496802905 0.344823816 0.233412972 0.496583820 0.469822043 0.233411131 0.496144637 0.594830501 0.233413823 0.495709630 0.719827349 0.233414593 0.495564417 0.844827194 0.233414043 0.495812481 0.969824851 0.233414016 0.496283238 0.844988311 0.762650173 0.484874256 0.595198035 0.762437483 0.521165379 0.095033759 0.762985060 0.505543696 0.345262581 0.762985664 0.496197122 IM15 E+ZPE = -1245.05308 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H C 64 64 12 8 3 Direct 0.021124999 0.249510005 0.504357978 0.021114999 0.375178995 0.500087982 0.021081001 0.500529006 0.495983985 0.020962000 0.627638970 0.492148995 0.083635004 0.312411011 0.502650030 0.083630001 0.437932008 0.498948992 0.083047005 0.563451000 0.493740994 0.087323002 0.687994013 0.490895986 0.146107007 0.249502011 0.504721992 0.146109993 0.375155974 0.501897990 0.146066989 0.500855980 0.497547004 0.146091994 0.624701033 0.489183988 0.208632018 0.312418016 0.504074986 0.208520982 0.437943986 0.501268986 0.209046016 0.563451989 0.495426005 0.204841007 0.690153002 0.491164013 0.271116000 0.249512999 0.505218976 0.271086998 0.375203995 0.503890986 0.271055997 0.500567961 0.500191972 0.270945985 0.627638970 0.493858019 0.333626986 0.312427027 0.505133999 0.333604003 0.437962008 0.503266981 0.333027008 0.563498966 0.499055007 0.337314003 0.687925992 0.489622001 0.396120984 0.249516983 0.505419015 0.396097002 0.375178006 0.504746004 0.396046017 0.500889991 0.501790995 0.396073020 0.624786966 0.498978003 0.458644009 0.312436010 0.505071991 0.458523004 0.437956980 0.503256035 0.459035001 0.563481989 0.499168994 0.454794994 0.690096958 0.489063009 0.521143027 0.249532010 0.505231978 0.521110005 0.375207979 0.503801992 0.521058995 0.500565983 0.500151984 0.520950029 0.627644025 0.494096023 0.583642998 0.312438016 0.504043982 0.583617969 0.437949013 0.500944962 0.583024986 0.563463967 0.495470993 0.587278030 0.687970002 0.490808984 0.646151009 0.249529016 0.504848002 0.646109993 0.375167018 0.501567006 0.646053035 0.500851969 0.497099026 0.646058032 0.624689000 0.489170005 0.708652027 0.312431999 0.502669993 0.708536018 0.437925992 0.498284997 0.709035976 0.563432978 0.493602994 0.704772987 0.690152013 0.490995990 0.771151997 0.249527010 0.504503002 0.771125969 0.375181990 0.499646015 0.771070011 0.500524995 0.495620983 0.770958999 0.627636003 0.491922001 0.833648065 0.312420021 0.501821999 0.833639024 0.437922008 0.497001996 0.833038999 0.563451989 0.494450989 0.837284953 0.687972035 0.489672019 0.896137995 0.249513988 0.504312991 0.896128003 0.375144985 0.499178992 0.896076994 0.500841035 0.495449005 0.896077945 0.624730978 0.495480009 0.958646007 0.312412000 0.501823011 0.958545035 0.437917997 0.497330007 0.959055033 0.563441989 0.494504993 0.954812981 0.690138991 0.489306993 0.021138000 0.291424989 0.502793029 0.021090999 0.417019007 0.498680996 0.021067999 0.542325007 0.494626985 0.021075000 0.671373029 0.491059991 0.083607001 0.354218990 0.501486015 0.083663000 0.479780976 0.497443994 0.082526996 0.605388978 0.491261993 0.118491007 0.730255009 0.499875983 0.146130989 0.291426994 0.503760991 0.146080003 0.416982002 0.500733026 0.146041009 0.542802969 0.495311005 0.145996007 0.665454957 0.486510990 0.208609987 0.354228990 0.503421021 0.208481988 0.479798009 0.499778004 0.209496012 0.605321012 0.492414998 0.184129002 0.730505996 0.499406018 0.271131988 0.291435016 0.504956010 0.271062992 0.417044996 0.503064980 0.271051001 0.542361985 0.498353997 0.271070986 0.671335996 0.490943030 0.333588015 0.354240006 0.504884004 0.333630007 0.479817019 0.502161019 0.332505994 0.605444032 0.497931012 0.368411008 0.729843970 0.474506001 0.396134998 0.291446005 0.505370010 0.396067001 0.417008018 0.504187993 0.396019989 0.542846980 0.500626030 0.395976997 0.665555011 0.497438996 0.458618980 0.354245995 0.504823040 0.458478990 0.479815976 0.502173010 0.459496987 0.605369967 0.498040001 0.434059994 0.730134022 0.474925000 0.521149975 0.291449988 0.504873975 0.521081978 0.417048018 0.502991962 0.521049003 0.542357974 0.498528000 0.521061993 0.671343029 0.491560993 0.583609975 0.354243001 0.503296024 0.583639048 0.479799987 0.499406018 0.582508992 0.605387989 0.492554011 0.618372013 0.730245010 0.499435978 0.646150010 0.291451994 0.503876971 0.646081966 0.416989008 0.500230000 0.646020013 0.542801046 0.495099987 0.645958012 0.665439024 0.486411017 0.708630043 0.354232012 0.501153006 0.708482011 0.479777020 0.496781993 0.709498010 0.605312990 0.491179990 0.684025996 0.730503963 0.499116983 0.771149998 0.291441994 0.502977029 0.771094040 0.417019007 0.498026999 0.771053024 0.542319018 0.494491990 0.771058020 0.671361051 0.490427001 0.833623036 0.354218990 0.499991015 0.833665005 0.479773998 0.495812007 0.832523957 0.605400956 0.494246994 0.868403965 0.730118967 0.478341022 0.896143991 0.291431994 0.502565971 0.896098977 0.416965986 0.497563993 0.896043019 0.542801046 0.494866001 0.895980970 0.665503034 0.495362985 0.958632018 0.354214017 0.500222977 0.958498023 0.479770976 0.496034003 0.959502983 0.605337000 0.494336020 0.934042959 0.730394019 0.478718988 0.083613002 0.230605995 0.505094991 0.208617005 0.230611984 0.505248018 0.333622989 0.230618989 0.505415029 0.458637014 0.230634017 0.505442965 0.583648993 0.230638000 0.505339987 0.708649980 0.230635006 0.505219988 0.833641023 0.230627011 0.505129981 0.958628972 0.230617011 0.505066992 0.833661008 0.759446030 0.467757985 0.583587991 0.759670039 0.508022002 0.333602005 0.758898948 0.460888008 0.083750001 0.759678994 0.508907961 0.934365003 0.813187019 0.559882987 0.818271993 0.838685000 0.545724983 0.840022992 0.880186005 0.608983971 0.875822014 0.872753993 0.502546008 0.017676000 0.845332020 0.659536012 0.996180011 0.876573954 0.570818016 0.961513949 0.884266018 0.677816996 0.899605011 0.820959962 0.665833014 0.917497003 0.835936017 0.605726007 0.859627984 0.858008045 0.563600002 0.976402958 0.861839983 0.629976993 IM15' E+ZPE = -1200.55598 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O 64 64 14 Direct 0.032549001 0.251850998 0.486817013 0.032568001 0.377483999 0.494659001 0.032590003 0.502782005 0.503459997 0.032575998 0.629904991 0.513765991 0.095050996 0.314729009 0.491287998 0.095138996 0.440200007 0.500172010 0.094573997 0.565664988 0.509824987 0.099161998 0.690283000 0.517930984 0.157542003 0.251848003 0.487114020 0.157570006 0.377427983 0.496384001 0.157610000 0.503085023 0.506290959 0.157719001 0.626869033 0.513896999 0.220061007 0.314707993 0.491970975 0.220046993 0.440162974 0.501920990 0.220647019 0.565648999 0.512328032 0.216891006 0.692080949 0.517888022 0.282539993 0.251835998 0.487129016 0.282566996 0.377433011 0.496895000 0.282611986 0.502735027 0.507700983 0.282621003 0.629964990 0.517499995 0.345074009 0.314704009 0.491682004 0.345139008 0.440145996 0.501739964 0.344610000 0.565617956 0.513882984 0.348412002 0.691906995 0.515383015 0.407554993 0.251823992 0.486824986 0.407579023 0.377409989 0.495723012 0.407604004 0.503023980 0.506327974 0.407564986 0.626770023 0.521243997 0.470073997 0.314704009 0.490456012 0.470043972 0.440175007 0.499099994 0.470579998 0.565549000 0.509854029 0.465876006 0.690105969 0.515568976 0.532567972 0.251825998 0.486317024 0.532568971 0.377459000 0.493298996 0.532587005 0.502775027 0.501281989 0.532551984 0.629470985 0.511044018 0.595063992 0.314718020 0.489061997 0.595109006 0.440213001 0.495406011 0.594596011 0.565687021 0.501748981 0.599093966 0.689948004 0.519001006 0.657575002 0.251830009 0.485989994 0.657560013 0.377458011 0.491313023 0.657562012 0.503130957 0.496916007 0.657599983 0.627166997 0.500501982 0.720067026 0.314734009 0.488445995 0.720013970 0.440232012 0.493666996 0.720536007 0.565778009 0.499267986 0.716413008 0.691950016 0.520192989 0.782577988 0.251843992 0.486042005 0.782563998 0.377496994 0.491136995 0.782567995 0.502851015 0.497092983 0.782530024 0.629844003 0.507175020 0.845065015 0.314738981 0.488902009 0.845116025 0.440241984 0.494777007 0.844582045 0.565711966 0.503206017 0.848855026 0.690067014 0.517072961 0.907565033 0.251846987 0.486393997 0.907565985 0.377473999 0.492572012 0.907581973 0.503127001 0.500108008 0.907658011 0.626856011 0.513031003 0.970062006 0.314738981 0.490056976 0.970030981 0.440221023 0.497407992 0.970613021 0.565680977 0.507170021 0.966415982 0.692390012 0.517449978 0.032554000 0.293754992 0.489405004 0.032578000 0.419310000 0.497414003 0.032574003 0.544541028 0.506820971 0.032690998 0.673657016 0.516789020 0.095050996 0.356513994 0.494181000 0.095174998 0.482026008 0.503377963 0.094052002 0.607579010 0.512607987 0.130802000 0.732602018 0.523756976 0.157547998 0.293745020 0.490224019 0.157583995 0.419227996 0.499632000 0.157588004 0.545003991 0.509655002 0.157573004 0.667589002 0.515129983 0.220065004 0.356483994 0.495229983 0.220024011 0.481983975 0.505522025 0.221159991 0.607475001 0.514821998 0.196417999 0.732619985 0.523298020 0.282564998 0.293729993 0.490376002 0.282588980 0.419248023 0.500397011 0.282649006 0.544466963 0.511638001 0.282723997 0.673293998 0.517294989 0.345068989 0.356481989 0.494913994 0.345203007 0.481961009 0.505615006 0.344208992 0.607440990 0.518681000 0.369206006 0.731890982 0.498614021 0.407568983 0.293726998 0.489709002 0.407601006 0.419214012 0.499038018 0.407649018 0.544938991 0.510729010 0.407885983 0.667572958 0.524909982 0.470082038 0.356494983 0.493160996 0.470039023 0.482013975 0.502421011 0.471123019 0.607452968 0.514862999 0.434648980 0.731507030 0.495956998 0.532574015 0.293734004 0.488543975 0.532579011 0.419295001 0.495832001 0.532614984 0.544586028 0.504120006 0.532568971 0.673423008 0.515498995 0.595059995 0.356516988 0.491019022 0.595148025 0.482070018 0.497493000 0.594126982 0.607678020 0.503231991 0.630139985 0.730143033 0.549674972 0.657569007 0.293747987 0.487704997 0.657557016 0.419282995 0.493101012 0.657544025 0.545107012 0.498314008 0.657397992 0.668038997 0.504069988 0.720068977 0.356537016 0.490044005 0.719982994 0.482093974 0.495373014 0.720967017 0.607714009 0.500903011 0.695674011 0.730676983 0.547732026 0.782569994 0.293758014 0.487685002 0.782564998 0.419339011 0.492868007 0.782545964 0.544655972 0.499393996 0.782586981 0.673425975 0.514482028 0.845063017 0.356540999 0.490709993 0.845144004 0.482092985 0.497034012 0.844055012 0.607614999 0.507693991 0.879707001 0.732463998 0.514015986 0.907567032 0.293759992 0.488383006 0.907571029 0.419290990 0.494752994 0.907558943 0.545064979 0.503436997 0.907547998 0.667545980 0.518398989 0.970068953 0.356534983 0.492387000 0.969991012 0.482052986 0.500216017 0.971070962 0.607530000 0.511488959 0.945308975 0.732876027 0.514930006 0.095040998 0.232958993 0.485695012 0.220038000 0.232953004 0.485692006 0.345039987 0.232944982 0.485621013 0.470065004 0.232933993 0.485413001 0.595071035 0.232936988 0.485217010 0.720083014 0.232945998 0.485209987 0.845071963 0.232948004 0.485392974 0.970058960 0.232950998 0.485588016 0.844594987 0.761945015 0.509050010 0.469489008 0.759798004 0.475048985 0.595325986 0.757080010 0.578307981 0.096270003 0.762287979 0.529183996 0.316701006 0.829857014 0.511112987 0.255715018 0.829436029 0.499633993 TS15 E+ZPE = -1244.05239 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H C 64 64 12 8 3 Direct 0.014622000 0.253439992 0.510249016 0.014628000 0.379114010 0.506159002 0.014616000 0.504454020 0.499864025 0.014624000 0.631317010 0.489019002 0.077117005 0.316341025 0.509009009 0.077172006 0.441839990 0.504811999 0.076636997 0.567257994 0.497161003 0.081135000 0.691237991 0.478918996 0.139614002 0.253431998 0.510712021 0.139636996 0.379070027 0.508145987 0.139638008 0.504702974 0.502866996 0.139853001 0.628320996 0.491396987 0.202135991 0.316318004 0.510178023 0.202116006 0.441811007 0.506753996 0.202714985 0.567200028 0.498393005 0.198410004 0.693590989 0.476709984 0.264627991 0.253409004 0.510982991 0.264656018 0.379067005 0.509142991 0.264681023 0.504362977 0.503617992 0.264598014 0.631340031 0.489234006 0.327156987 0.316305009 0.510433016 0.327219012 0.441789001 0.506811987 0.326653009 0.567243983 0.497572978 0.330924016 0.691528043 0.476729978 0.389662001 0.253404004 0.510791018 0.389678013 0.379037005 0.508660972 0.389662001 0.504680996 0.502175984 0.389674992 0.628418028 0.489268016 0.452186001 0.316300998 0.509584009 0.452127997 0.441801996 0.504980971 0.452640993 0.567210961 0.494547987 0.448371009 0.693644999 0.475488990 0.514688018 0.253401998 0.510387016 0.514683021 0.379072994 0.506867003 0.514667985 0.504360999 0.498703996 0.514473036 0.631311021 0.484093016 0.577177995 0.316320009 0.508330999 0.577225959 0.441810018 0.501954019 0.576583965 0.567205027 0.489701979 0.580743032 0.691631998 0.476224010 0.639695000 0.253419993 0.509925023 0.639682010 0.379070989 0.504890015 0.639653984 0.504701985 0.494913994 0.639552013 0.628352974 0.479405002 0.702184978 0.316334981 0.507217002 0.702135016 0.441856006 0.499839000 0.702640017 0.567285027 0.486893005 0.698218005 0.693789998 0.475762017 0.764679001 0.253432987 0.509643961 0.764664012 0.379117994 0.503854984 0.764690992 0.504470998 0.493900001 0.764448983 0.631640962 0.480408998 0.827147042 0.316350998 0.506968020 0.827210043 0.441870017 0.499883007 0.826643992 0.567487003 0.488504998 0.830389941 0.692673031 0.478033986 0.889644015 0.253444992 0.509832010 0.889646013 0.379097994 0.504368007 0.889636973 0.504809017 0.496040994 0.889720053 0.628867969 0.485086002 0.952130043 0.316347976 0.507764984 0.952101969 0.441876995 0.501887962 0.952579039 0.567382004 0.493095001 0.948742968 0.693565000 0.479382982 0.014620999 0.295342998 0.508998980 0.014630000 0.420936989 0.504381010 0.014599000 0.546222989 0.497139996 0.014991999 0.674988981 0.483048999 0.077118998 0.358136010 0.507901022 0.077192003 0.483675002 0.502905024 0.076220994 0.609149983 0.493420007 0.111261995 0.732978993 0.465716995 0.139615001 0.295338987 0.510078018 0.139635997 0.420878995 0.506890003 0.139652996 0.546629029 0.500142999 0.139933000 0.668953988 0.484913992 0.202141011 0.358112989 0.509409025 0.202069993 0.483640002 0.504939021 0.203240995 0.609022952 0.493631974 0.176714998 0.733876016 0.465084986 0.264638983 0.295315004 0.510831007 0.264659991 0.420888995 0.507937025 0.264694989 0.546118045 0.500433995 0.264629990 0.674972003 0.480340978 0.327156987 0.358099005 0.509737005 0.327252011 0.483614014 0.504728984 0.326104992 0.609140973 0.492671984 0.361880007 0.733551954 0.464132020 0.389667997 0.295310993 0.510451017 0.389676015 0.420841001 0.507246962 0.389626005 0.546598974 0.498726015 0.389501003 0.669089975 0.483234992 0.452188999 0.358092989 0.508638035 0.452084982 0.483620992 0.502428003 0.453034983 0.609027018 0.489796984 0.427471989 0.733829039 0.463503997 0.514691015 0.295309015 0.509497988 0.514680024 0.420890973 0.504831013 0.514630014 0.546091012 0.494679976 0.514441013 0.674912993 0.478517999 0.577184990 0.358110022 0.506863998 0.577253986 0.483614014 0.498591021 0.575981037 0.609033007 0.484125001 0.611495034 0.733887994 0.478802003 0.639687006 0.295329015 0.508476972 0.639693954 0.420866001 0.502267003 0.639612015 0.546577986 0.490197001 0.639260993 0.668997998 0.474422986 0.702187024 0.358123977 0.505329009 0.702109987 0.483659013 0.496024986 0.703051994 0.609054984 0.481570007 0.677136027 0.734260958 0.478224978 0.764675955 0.295335004 0.507828005 0.764675004 0.420931000 0.501178979 0.764712975 0.546203044 0.489373999 0.764208021 0.675100958 0.476846022 0.827148946 0.358137988 0.504980022 0.827260957 0.483685002 0.496479007 0.826179959 0.609372014 0.484259995 0.856594072 0.733078992 0.471197987 0.889638019 0.295349015 0.508139027 0.889662953 0.420902017 0.502003025 0.889610992 0.546731006 0.492473020 0.889963013 0.669565025 0.481328017 0.952140987 0.358139994 0.506110028 0.952050960 0.483705002 0.499298990 0.953118063 0.609238993 0.489464006 0.925669057 0.733657997 0.470656016 0.077115001 0.234532988 0.510911998 0.202103991 0.234514004 0.511036995 0.327139001 0.234505983 0.510977992 0.452172012 0.234494994 0.510855969 0.577201026 0.234499005 0.510677980 0.702194971 0.234509004 0.510459021 0.827167979 0.234524993 0.510471992 0.952131947 0.234522988 0.510706010 0.825293006 0.764514989 0.463218980 0.576480995 0.763512032 0.482697988 0.326923020 0.762921983 0.454849985 0.075143999 0.762131002 0.456184998 0.944675070 0.759053012 0.513660008 0.899237002 0.787058000 0.612338998 0.991340027 0.748219002 0.682761015 0.052924001 0.776806017 0.626804005 0.003466000 0.796916032 0.712605019 0.928072966 0.827121987 0.479171996 0.958976997 0.851108005 0.574361978 0.015064000 0.824547013 0.506200003 0.951040956 0.789880005 0.589595002 0.002357000 0.776898983 0.655107990 0.964273971 0.824567947 0.533747013 TS15' E+ZPE = -1198.73809 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O 64 64 14 Direct 0.022876218 0.250402661 0.501621832 0.022916697 0.376074701 0.499237077 0.022948579 0.501444985 0.495895117 0.022709076 0.628492038 0.493980643 0.085387580 0.313321551 0.500890673 0.085482515 0.438853042 0.498428027 0.084933160 0.564445001 0.493696797 0.088785529 0.688804334 0.498030099 0.147861749 0.250414968 0.502009574 0.147914852 0.376091623 0.500625777 0.147919539 0.501824487 0.497829869 0.147956987 0.625879648 0.488301921 0.210387533 0.313334298 0.501951742 0.210381276 0.438921970 0.501002857 0.210850994 0.564490715 0.498100491 0.206314258 0.690671678 0.502256942 0.272851887 0.250402304 0.502415823 0.272881864 0.376119370 0.502385546 0.272914530 0.501595863 0.502504216 0.272776967 0.628522258 0.501279426 0.335349740 0.313316853 0.502734438 0.335420092 0.438895295 0.503415991 0.334962578 0.564543296 0.505556699 0.337744061 0.689757896 0.495282785 0.397837719 0.250386727 0.502561447 0.397846070 0.376063876 0.502967728 0.397883708 0.501801630 0.504672955 0.397813380 0.626149095 0.510125948 0.460349395 0.313289463 0.502526394 0.460302192 0.438835708 0.502790277 0.460791349 0.564422254 0.504251014 0.457532225 0.688653292 0.491240986 0.522836327 0.250360353 0.502318381 0.522831188 0.376046734 0.501630659 0.522845463 0.501433007 0.501076634 0.523112215 0.627940341 0.497737553 0.585338344 0.313255260 0.501481428 0.585365609 0.438764664 0.499749436 0.584971857 0.564126982 0.495833140 0.589812793 0.688431646 0.494877738 0.647832271 0.250352414 0.501862178 0.647832176 0.375980196 0.499786198 0.647879140 0.501578006 0.496272608 0.648061908 0.625410696 0.486104234 0.710341234 0.313254903 0.500503532 0.710321582 0.438704390 0.497399987 0.710895294 0.564147586 0.492007420 0.706831584 0.690672282 0.496219837 0.772853386 0.250362222 0.501518949 0.772870230 0.375992256 0.498811276 0.772890025 0.501287844 0.494801335 0.772863616 0.628325831 0.492160859 0.835360303 0.313261689 0.500073239 0.835442527 0.438724857 0.496866590 0.834879046 0.564199399 0.494045657 0.839144509 0.688668731 0.494881029 0.897871265 0.250387111 0.501434510 0.897896960 0.376002036 0.498684824 0.897897436 0.501650478 0.495395318 0.897895247 0.625471795 0.498313027 0.960391078 0.313296606 0.500198616 0.960388889 0.438795598 0.497266385 0.960874239 0.564264288 0.494800608 0.956527217 0.690925741 0.495570617 0.022890884 0.292323826 0.500847931 0.022943101 0.417911333 0.498212707 0.022951703 0.543226207 0.494576903 0.022587220 0.672057582 0.496487201 0.085412532 0.355131948 0.500192352 0.085531437 0.480701626 0.497153378 0.084426439 0.606364572 0.490891715 0.116903592 0.729702872 0.522498968 0.147888479 0.292343358 0.501633095 0.147950456 0.417925427 0.499952292 0.147929055 0.543766036 0.495839626 0.147743171 0.666701868 0.485003904 0.210406875 0.355148678 0.501695989 0.210370998 0.480791625 0.500452629 0.211332728 0.606355946 0.495388737 0.182829026 0.728847167 0.529367521 0.272864544 0.292331683 0.502473465 0.272900184 0.417979272 0.502475490 0.272950741 0.543422139 0.502552494 0.272740518 0.671872914 0.500236106 0.335354903 0.355135299 0.502880632 0.335470197 0.480773493 0.504133040 0.334588859 0.606504516 0.507431911 0.365329108 0.727919923 0.463107903 0.397846688 0.292315859 0.502771263 0.397855063 0.417906828 0.503391693 0.397914923 0.543794168 0.506052670 0.398005593 0.667275269 0.509502101 0.460339307 0.355105849 0.502513106 0.460290487 0.480714043 0.503340378 0.461274462 0.606467868 0.505482606 0.434154066 0.727645091 0.458267083 0.522837231 0.292285804 0.502214675 0.522818817 0.417899328 0.501440838 0.522822718 0.543283843 0.500646246 0.523516816 0.671668575 0.494609489 0.585317740 0.355067635 0.500924334 0.585395586 0.480634484 0.498953389 0.584562022 0.606047927 0.492379755 0.620153390 0.729339414 0.519606536 0.647838457 0.292273771 0.501261647 0.647819899 0.417806032 0.498822602 0.647872859 0.543516478 0.494030408 0.648053628 0.666253466 0.483165296 0.710349609 0.355056838 0.499644370 0.710283754 0.480543496 0.495845826 0.711347717 0.606029246 0.488963669 0.685687843 0.730049297 0.518079266 0.772848056 0.292283057 0.500611066 0.772873942 0.417820483 0.497602463 0.772871182 0.543071868 0.493291308 0.772907440 0.672005000 0.493743557 0.835374673 0.355060465 0.499180099 0.835468222 0.480566572 0.495549516 0.834324034 0.606124795 0.494886628 0.869961462 0.730723521 0.483244135 0.897877356 0.292304760 0.500469080 0.897920466 0.417819219 0.497569276 0.897854611 0.543586478 0.494838034 0.897689021 0.666203027 0.501187616 0.960417534 0.355097882 0.499333791 0.960352250 0.480639923 0.496148053 0.961277174 0.606108036 0.495806660 0.935541548 0.731157088 0.484276130 0.085372021 0.231513376 0.502054403 0.210358317 0.231513101 0.502293515 0.335340556 0.231496343 0.502458880 0.460333883 0.231479255 0.502444992 0.585329874 0.231465684 0.502244351 0.710340854 0.231467580 0.502009447 0.835369915 0.231485354 0.501872902 0.960381371 0.231510766 0.501893340 0.834825847 0.759826081 0.471124020 0.465904223 0.755192777 0.425447568 0.261360945 0.752417201 0.485636041 0.584728516 0.756846166 0.544001723 0.333670001 0.758626917 0.436395094 0.081948681 0.758873838 0.536087951 TS15# E+ZPE = -1236.04 eV 1.00000000000000 20.0422000000000011 0.0000000000000000 0.0000000000000000 0.0000000000000000 34.7141000000000020 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.0722000000000005 B N O H C 64 64 12 6 3 Direct 0.7807189651819877 0.2561507866531835 0.4953481964851080 0.7806669003126964 0.3818440514999926 0.4938793726676087 0.7806082176365726 0.5071990185969166 0.4901559413508844 0.7807030505591295 0.6340692347289463 0.4812560313124907 0.8431810713561799 0.3190579715701451 0.4950178570954928 0.8431790485175501 0.4445716729283887 0.4926737999966099 0.8426706812344981 0.5699673725256995 0.4865088518670082 0.8472345501313658 0.6940343875014656 0.4745606990042966 0.9056921398319222 0.2561488060434323 0.4956171757118799 0.9056616164156338 0.3817911930484534 0.4944206122517181 0.9056543956752952 0.5074088688520544 0.4906924487380485 0.9059414224168613 0.6309814257720048 0.4802183177502583 0.9681814950820724 0.3190483838868610 0.4954097213338928 0.9681200468583292 0.4445248729178186 0.4934793941329748 0.9687447632364438 0.5698953061317500 0.4873770154165786 0.9644815803403008 0.6965387963356212 0.4762173498058708 0.0306907525995329 0.2561471479762032 0.4957465999481662 0.0306711702082361 0.3817957710636408 0.4949029367823849 0.0307005081639705 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0.4766232417843303 0.7072326528828053 0.7652098832121736 0.4727530697797407 0.7710603640748329 0.7953042928661379 0.6197377861666118 0.7354272131076650 0.8427090332943016 0.6220179951007239 0.6861987661031518 0.8020434553349101 0.6510719444624733 0.6744904635064507 0.8213090218879225 0.3818959553371274 0.7139747740488684 0.8614062797811791 0.4459027358756238 0.7051496929117222 0.8081591716931366 0.5124888210139456 0.7256793892410377 0.8120979780402195 0.6056928315305226 0.6970545761973159 0.8312004189298614 0.4440747260399902 IM16 E+ZPE = -1246.30425 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H C 64 64 12 8 3 Direct 0.022541000 0.251614983 0.500231012 0.022528001 0.377296007 0.502198984 0.022493999 0.502695027 0.502753958 0.022792000 0.629450985 0.496847987 0.085031003 0.314507995 0.502108977 0.085059999 0.440018003 0.504333966 0.084634997 0.565379002 0.501986036 0.089057997 0.689169990 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0.2353657706196728 0.4853410630411332 0.8464665833232914 0.2352745281360882 0.4854721224571250 0.9714606862472976 0.2351522580745851 0.4855646298874490 0.8540788588368287 0.7645923813023288 0.5423637952633484 0.3394804985603628 0.7633068894381125 0.5285788550531834 0.5969935968371729 0.7649918681505952 0.5288332879846251 TS16 E+ZPE = -1244.89834 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H C 64 64 12 8 3 Direct 0.025055000 0.253017002 0.509355021 0.025068000 0.378672009 0.503453006 0.025016000 0.504004025 0.498059996 0.025282999 0.630749982 0.491149998 0.087562001 0.315901002 0.507087006 0.087603999 0.441379006 0.501815988 0.087157002 0.566711022 0.495856994 0.091502001 0.690547998 0.483586003 0.150043991 0.252992002 0.510095007 0.150078001 0.378607010 0.505426988 0.150111999 0.504193034 0.499934986 0.150447997 0.627751991 0.490809997 0.212567991 0.315869986 0.508441981 0.212571988 0.441320984 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0.357695026 0.503410992 0.962426977 0.483245995 0.497617997 0.963540046 0.608853997 0.493308012 0.935914982 0.731293955 0.473203986 0.087534004 0.234071014 0.510545010 0.212541986 0.234054009 0.510950025 0.337585014 0.234049998 0.511235010 0.462625019 0.234054998 0.511124028 0.587648989 0.234077003 0.510619990 0.712634036 0.234110987 0.510218012 0.837603952 0.234110987 0.510020028 0.962554977 0.234097992 0.510144994 0.834076981 0.763266980 0.449593995 0.586044004 0.760316021 0.534932003 0.337636998 0.762597042 0.459248016 0.083586998 0.761886005 0.474261986 0.958297983 0.757116988 0.461526977 0.847231960 0.795720000 0.585668993 0.866680973 0.835002016 0.449820008 0.778561004 0.840243995 0.433413003 0.818764004 0.865467034 0.520600029 0.718026986 0.766116951 0.537424988 0.735185006 0.786965034 0.644254014 0.700369009 0.817466041 0.555628018 0.804833989 0.806294013 0.547026967 0.818422927 0.838033029 0.483311996 0.739976979 0.797508003 0.575896049 IM17 E+ZPE = -1246.11381 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H C 64 64 12 8 3 Direct 0.024948000 0.251506001 0.504701017 0.024965999 0.377113014 0.497249997 0.025004000 0.502388987 0.492444990 0.025343001 0.629129010 0.491493986 0.087461000 0.314370001 0.502004986 0.087534004 0.439799022 0.496033022 0.087167999 0.565120983 0.492123022 0.091613001 0.689158012 0.494419985 0.149977993 0.251491990 0.506021982 0.149977993 0.377077025 0.500851981 0.150059003 0.502628984 0.495883000 0.150419994 0.626272006 0.492230998 0.212485005 0.314386018 0.505119035 0.212461000 0.439812016 0.500513973 0.213122003 0.565174993 0.496657027 0.208543013 0.692006005 0.496843020 0.275023018 0.251518006 0.507212984 0.274990995 0.377151997 0.504805988 0.275038983 0.502407008 0.500850019 0.274830021 0.629564995 0.498521008 0.337502980 0.314440990 0.507224025 0.337565005 0.439913004 0.504296002 0.336919989 0.565415980 0.501963004 0.341017008 0.690069047 0.498286990 0.400045014 0.251571000 0.507839014 0.400020984 0.377207986 0.506472998 0.399997002 0.502908981 0.503847011 0.399797010 0.626734969 0.503817019 0.462525998 0.314500989 0.507261989 0.462474989 0.440052014 0.504841991 0.462933978 0.565617956 0.503417003 0.458350991 0.692071993 0.498993979 0.525039006 0.251612978 0.507497020 0.525013026 0.377306007 0.505147982 0.525020021 0.502767994 0.502807962 0.524582968 0.630089989 0.501739964 0.587513044 0.314536978 0.505307021 0.587536978 0.440111986 0.502158995 0.586929006 0.565888008 0.500405015 0.590291957 0.691217002 0.500313996 0.650003022 0.251623005 0.506170992 0.649981990 0.377299001 0.501739015 0.649925984 0.503118979 0.498864996 0.649856988 0.627412984 0.497880994 0.712481008 0.314522005 0.502311990 0.712399022 0.440122013 0.497938004 0.712837978 0.565788998 0.495975000 0.709798975 0.691515955 0.498647018 0.774957996 0.251598006 0.504697980 0.774939010 0.377278012 0.498036996 0.774923974 0.502758049 0.494535997 0.775077002 0.629708015 0.494971004 0.837445975 0.314460990 0.500049006 0.837458061 0.440008992 0.494500026 0.837098046 0.565591967 0.492331002 0.841048984 0.690288000 0.496727989 0.899939997 0.251549984 0.504087989 0.899932003 0.377166008 0.496183012 0.899957984 0.502834971 0.491986002 0.900336937 0.626927000 0.492056995 0.962454956 0.314399012 0.499881014 0.962412988 0.439871988 0.493678005 0.963031000 0.565339003 0.490778012 0.960150972 0.691417989 0.495427998 0.024949999 0.293388018 0.501894004 0.024964999 0.418920993 0.495164020 0.025068999 0.544157955 0.491291984 0.026073001 0.672689993 0.493636023 0.087461999 0.356143998 0.499801985 0.087595000 0.481617990 0.494389012 0.086880995 0.607007972 0.491214980 0.120618005 0.731351042 0.500440006 0.149970998 0.293388980 0.504450991 0.149991007 0.418864016 0.498946018 0.150125001 0.544538006 0.494483005 0.150542010 0.667016040 0.491804976 0.212488003 0.356166992 0.503848024 0.212461000 0.481622990 0.499022010 0.213663002 0.607029950 0.495487001 0.185788006 0.732685040 0.502194997 0.275005008 0.293417990 0.506829988 0.275011979 0.418958988 0.503522986 0.275041005 0.544161032 0.499978012 0.274612018 0.673426964 0.497821011 0.337507001 0.356225013 0.506665002 0.337609995 0.481732000 0.503341011 0.336240999 0.607348958 0.501951995 0.371762990 0.732146968 0.490197001 0.400029026 0.293474995 0.507816963 0.400036972 0.419010004 0.505648003 0.399914017 0.544838003 0.503606033 0.399299003 0.667454992 0.503445982 0.462537989 0.356288996 0.506670000 0.462447010 0.481887987 0.504217036 0.463204013 0.607438957 0.503627008 0.437303986 0.732510975 0.490905002 0.525031964 0.293514995 0.506977985 0.525014977 0.419132008 0.504317989 0.524995039 0.544544984 0.502503995 0.523981991 0.673493007 0.500704996 0.587502004 0.356326990 0.504203970 0.587569002 0.481954031 0.501416984 0.586319987 0.607815986 0.500111995 0.615535952 0.731649006 0.503391978 0.650004972 0.293525022 0.504623000 0.649981038 0.419115002 0.500608029 0.649872025 0.545059045 0.498320019 0.649735984 0.668201028 0.498014977 0.712467019 0.356306990 0.500455982 0.712349012 0.481971008 0.496926985 0.713254999 0.607629999 0.496044981 0.687174964 0.730501985 0.501572004 0.774955997 0.293486012 0.502083003 0.774917027 0.419108986 0.496486979 0.774952000 0.544544984 0.493896996 0.775463997 0.672749993 0.496751020 0.837415998 0.356241991 0.497601989 0.837484042 0.481846999 0.493256001 0.836905048 0.607469012 0.492658001 0.865449993 0.730890992 0.500176028 0.899936952 0.293432001 0.500911996 0.899916015 0.418971982 0.494275974 0.900040018 0.544759982 0.491138989 0.900761000 0.667774000 0.493752004 0.962445059 0.356175975 0.497269011 0.962389006 0.481694033 0.492206986 0.963678990 0.607230003 0.490797026 0.936613981 0.730386986 0.499144001 0.087448997 0.232587980 0.506349993 0.212505990 0.232593997 0.507056002 0.337550991 0.232628007 0.507650965 0.462558022 0.232672018 0.507944998 0.587531982 0.232698995 0.507413973 0.712480009 0.232688996 0.506313042 0.837433984 0.232656990 0.505549011 0.962426977 0.232618007 0.505646991 0.834604966 0.762784018 0.504115988 0.586535968 0.763753019 0.508503009 0.336589000 0.761614964 0.482419014 0.083559994 0.760541019 0.504066002 0.959244034 0.756656003 0.501658974 0.750270012 0.863978973 0.577372036 0.864492046 0.839835978 0.522209997 0.863839012 0.876509009 0.439209984 0.869718026 0.888823993 0.553895014 0.709671975 0.756834958 0.502824002 0.676474999 0.879790020 0.454316999 0.749543034 0.886154021 0.379312002 0.771771008 0.870617971 0.512224010 0.846215009 0.868967987 0.506095000 0.730508042 0.879267003 0.445457981 IM18 E+ZPE = -1199.57323 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H 64 64 12 2 Direct 0.022703999 0.251491001 0.500729040 0.022697000 0.377133014 0.500680034 0.022707000 0.502408052 0.498097992 0.023016000 0.629137966 0.492307022 0.085210005 0.314374012 0.501985023 0.085249000 0.439826000 0.501536001 0.084840997 0.565129994 0.496522001 0.089318997 0.689150979 0.490882002 0.147742005 0.251488007 0.501846011 0.147708994 0.377088014 0.504044995 0.147752997 0.502647995 0.501698963 0.148099011 0.626235029 0.493635011 0.210236004 0.314379012 0.504631985 0.210187992 0.439823005 0.505653982 0.210809002 0.565181971 0.500846033 0.206278999 0.691971994 0.492428001 0.272781987 0.251513996 0.502780975 0.272736997 0.377142986 0.507323966 0.272749987 0.502421019 0.506138026 0.272523990 0.629557028 0.498807005 0.335254002 0.314427995 0.506209020 0.335299991 0.439915010 0.508633985 0.334623999 0.565439991 0.505416991 0.338741978 0.689977015 0.492994016 0.397783997 0.251571000 0.503116010 0.397760015 0.377194991 0.508287024 0.397718999 0.502915959 0.508180977 0.397492002 0.626772001 0.503923003 0.460265981 0.314487006 0.505815014 0.460206978 0.440041986 0.508291010 0.460626996 0.565626033 0.505774013 0.456040012 0.691954027 0.492886989 0.522754008 0.251605011 0.502637028 0.522748013 0.377297023 0.506474010 0.522725981 0.502765027 0.506152991 0.522254003 0.630052957 0.500177989 0.585234993 0.314527005 0.503783991 0.585264970 0.440109019 0.505100021 0.584609986 0.565863008 0.501830984 0.587930016 0.691146014 0.494430013 0.647714026 0.251614983 0.501492975 0.647716976 0.377294001 0.503131986 0.647636989 0.503106012 0.501899003 0.647508990 0.627345017 0.495968008 0.710208001 0.314514011 0.501232984 0.710133010 0.440115008 0.501176006 0.710529046 0.565754987 0.497545011 0.707440984 0.691417000 0.493182983 0.772672997 0.251583006 0.500419030 0.772672997 0.377285979 0.500119999 0.772641021 0.502753983 0.498234979 0.772732952 0.629649994 0.493721000 0.835175965 0.314469011 0.499671008 0.835194999 0.440019020 0.498672011 0.834795013 0.565576967 0.494903997 0.838668010 0.690268001 0.491961990 0.897667989 0.251535012 0.500116993 0.897669036 0.377181997 0.499147007 0.897673985 0.502844971 0.496753994 0.898015062 0.626914033 0.492276017 0.960196938 0.314406979 0.499955012 0.960140028 0.439890999 0.498800994 0.960731013 0.565342025 0.494491990 0.957781989 0.691464032 0.491264998 0.022699000 0.293392002 0.500711988 0.022689000 0.418943988 0.500208012 0.022755001 0.544166032 0.496242996 0.023744000 0.672712026 0.491255001 0.085196004 0.356155014 0.502235999 0.085296000 0.481642001 0.500425990 0.084541002 0.607000005 0.493804015 0.118437000 0.731404998 0.492740004 0.147726993 0.293382991 0.502946974 0.147712004 0.418880994 0.503910000 0.147796000 0.544548995 0.499658986 0.148225000 0.666954997 0.490476006 0.210234005 0.356160014 0.505708999 0.210161988 0.481636012 0.504804026 0.211340983 0.607016983 0.497755997 0.183624000 0.732723006 0.493959004 0.272758005 0.293406012 0.504890015 0.272747013 0.418956021 0.507777987 0.272736022 0.544175043 0.504642014 0.272326995 0.673371964 0.494423971 0.335254002 0.356207019 0.507861033 0.335332015 0.481740022 0.508327013 0.333938014 0.607373024 0.503561963 0.369486985 0.731789994 0.479310977 0.397773006 0.293460023 0.505414017 0.397769984 0.418997998 0.509055958 0.397622999 0.544851025 0.507294006 0.397008984 0.667482959 0.500752989 0.460276021 0.356269985 0.507308021 0.460167008 0.481883976 0.508171011 0.460887990 0.607449012 0.504190018 0.435026982 0.732146034 0.479778000 0.522754008 0.293500984 0.504328018 0.522750963 0.419124013 0.507021011 0.522682015 0.544541028 0.505069966 0.521655975 0.673418997 0.496017994 0.585228045 0.356318007 0.504667988 0.585279007 0.481947987 0.504670993 0.583989975 0.607775986 0.499489982 0.613170015 0.731598952 0.495523985 0.647716976 0.293516011 0.502174022 0.647705985 0.419111019 0.503256035 0.647566994 0.545040034 0.500464018 0.647373996 0.668116963 0.493454016 0.710194011 0.356305974 0.501362979 0.710071960 0.481958976 0.500419030 0.710924035 0.607579010 0.495593016 0.684797987 0.730413030 0.493998993 0.772678041 0.293482001 0.500235979 0.772651966 0.419115002 0.499830996 0.772663005 0.544528995 0.496735012 0.773111002 0.672685982 0.492776987 0.835149985 0.356256991 0.499351001 0.835208988 0.481851999 0.497729992 0.834586979 0.607440990 0.493348982 0.862917990 0.730905992 0.491872015 0.897674936 0.293435985 0.499642029 0.897651050 0.418985993 0.498647999 0.897746026 0.544758993 0.495102993 0.898427038 0.667763011 0.491414989 0.960179998 0.356193008 0.499682999 0.960101010 0.481708978 0.497724012 0.961369962 0.607222036 0.492638006 0.934123946 0.730448029 0.491373987 0.085224001 0.232574986 0.501033007 0.210273999 0.232591991 0.501600034 0.335307985 0.232631991 0.501974995 0.460280018 0.232671001 0.502074018 0.585235992 0.232688007 0.501577034 0.710182020 0.232671001 0.500770990 0.835151032 0.232636991 0.500289034 0.960170957 0.232594986 0.500448990 0.831969992 0.762805995 0.492339987 0.584216995 0.763773019 0.498930990 0.334329982 0.760999970 0.467409030 0.081439004 0.760652996 0.493766019 0.956602970 0.756786002 0.491736008 0.707413005 0.756699025 0.494478987 TS18 E+ZPE = -1197.68876 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B H N O 64 2 64 12 Direct 0.154678998 0.627429027 0.494923011 0.279899000 0.629872958 0.493117020 0.217804986 0.565945040 0.496495996 0.342025988 0.565954051 0.494601011 0.596777991 0.689703006 0.491488006 0.963212007 0.692237980 0.493423012 0.405342036 0.627470016 0.492695016 0.465199990 0.692009961 0.491240005 0.345429979 0.690919972 0.491490000 0.530408022 0.629680982 0.492860002 0.846028007 0.690198990 0.493672026 0.214541009 0.691416011 0.492134000 0.095058003 0.691030960 0.493948026 0.468030008 0.565823998 0.494642993 0.713782031 0.692280013 0.493034986 0.279931999 0.503017002 0.497175018 0.404943002 0.503238044 0.496395992 0.655416004 0.626652991 0.494435012 0.091886997 0.565990974 0.500308997 0.029471000 0.630177021 0.499188008 0.342478006 0.440328000 0.498104003 0.154926003 0.503300021 0.500163025 0.592131956 0.565554000 0.496735012 0.529975014 0.502816015 0.497951007 0.467388966 0.440261984 0.498776001 0.217407999 0.440353989 0.499712990 0.404926967 0.377505977 0.499574990 0.279934996 0.377558999 0.499765001 0.467453013 0.314740987 0.501317992 0.342453001 0.314770025 0.500698985 0.529927002 0.377485977 0.501147975 0.404956992 0.251848003 0.502175984 0.529956980 0.251821987 0.502876993 0.279982009 0.251863003 0.502067975 0.592491972 0.440180007 0.501273985 0.592435014 0.314711976 0.502982028 0.217466003 0.314774997 0.501357032 0.654964010 0.251803993 0.503891999 0.154993000 0.251858003 0.502619026 0.154956992 0.377528010 0.501752018 0.779991977 0.251794020 0.504558967 0.655020016 0.503005024 0.501299990 0.030007998 0.251832014 0.503569018 0.092525000 0.440322011 0.502991962 0.654937031 0.377409000 0.503741977 0.905004004 0.251810998 0.504378036 0.779902997 0.629813014 0.498877999 0.717465979 0.314682004 0.504882992 0.092478000 0.314757003 0.503126039 0.030010999 0.502960025 0.504077011 0.718102977 0.565517023 0.500704996 0.842480004 0.314692993 0.505743989 0.967495933 0.314723020 0.505005015 0.717430006 0.440133002 0.504576969 0.029989001 0.377523999 0.504585985 0.967911050 0.565823998 0.504181982 0.779974990 0.377427983 0.505960987 0.967476043 0.440270995 0.506047007 0.904998009 0.377447983 0.506371981 0.780028997 0.502704038 0.504994987 0.842556994 0.440176985 0.506717993 0.905017994 0.503149968 0.506308960 0.841932987 0.565673999 0.504394993 0.904795970 0.626986010 0.503036981 0.420939989 0.768220006 0.488570012 0.213328991 0.757290997 0.493353980 0.942571983 0.732496031 0.482174018 0.876924995 0.732239000 0.481822027 0.154423000 0.668366027 0.492646011 0.218097005 0.607842030 0.494603985 0.341593004 0.607873018 0.493280994 0.279664985 0.673418997 0.491946994 0.655634983 0.667312026 0.491589023 0.441349996 0.731399998 0.490509984 0.373369998 0.730310009 0.490530011 0.279902021 0.544823003 0.495947982 0.531208992 0.673156033 0.491643027 0.091278002 0.607981039 0.498206000 0.405581999 0.668108007 0.491923994 0.468654016 0.607655988 0.493118001 0.626620010 0.731962959 0.492731019 0.404947999 0.545164978 0.494976983 0.029026000 0.673633995 0.495763001 0.154842007 0.545265032 0.499035012 0.692156033 0.732842016 0.493865011 0.342478981 0.482171995 0.496967986 0.591883000 0.607374013 0.494422990 0.530008037 0.544556962 0.496270014 0.217348996 0.482211995 0.498852025 0.467345998 0.482082985 0.497545992 0.779936019 0.673541029 0.494907002 0.404913025 0.419312006 0.498609022 0.279930999 0.419393983 0.498981008 0.342417979 0.356559021 0.499776011 0.467425985 0.356525999 0.500520996 0.529919008 0.419295001 0.500308997 0.404946999 0.293749992 0.501254022 0.592540982 0.481990019 0.500140025 0.529941991 0.293720982 0.502282979 0.279962000 0.293765981 0.501204004 0.217451014 0.356568993 0.500739986 0.718721988 0.607321980 0.498107989 0.092565000 0.482176006 0.502548982 0.154970006 0.419351017 0.501449000 0.592414982 0.356489983 0.502648006 0.655089012 0.544885970 0.499612986 0.029994999 0.544757015 0.503265019 0.654947975 0.293704993 0.503997982 0.154978012 0.293764003 0.502269977 0.654945025 0.419196980 0.503313013 0.779978987 0.293689993 0.505345998 0.092471005 0.356552015 0.503146002 0.030001000 0.293734004 0.503997982 0.717460983 0.356461989 0.505087018 0.904996962 0.293709993 0.505293006 0.968238994 0.607659999 0.502937008 0.717436002 0.481938976 0.503929014 0.030014999 0.419357005 0.504832974 0.967513063 0.356514983 0.505580015 0.842489997 0.356476989 0.506329999 0.904474973 0.667702022 0.500424978 0.780000971 0.419236018 0.506124011 0.967476043 0.482116996 0.505976014 0.780065018 0.544444985 0.503862988 0.905041024 0.419254012 0.506856025 0.841369981 0.607584010 0.502907997 0.842639979 0.482000019 0.506599007 0.904978024 0.545081023 0.505694984 0.191131993 0.730817971 0.492943998 0.120941000 0.732083013 0.494935982 0.842121036 0.761625019 0.471553997 0.354959990 0.767189962 0.488550017 0.590655969 0.761385955 0.493234994 0.467442973 0.232922015 0.502806000 0.342460995 0.232930999 0.502433002 0.592452002 0.232890999 0.503500999 0.217490009 0.232938993 0.502542022 0.717476019 0.232885999 0.504131015 0.092511998 0.232925999 0.503039006 0.842507983 0.232893005 0.504167018 0.967518963 0.232905010 0.503688985 0.091587996 0.763871040 0.498257979 IM19 E+ZPE = -1198.46416 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H 64 64 12 2 Direct 0.022571999 0.251536990 0.501371964 0.022569001 0.377186008 0.500055017 0.022608000 0.502498985 0.495953993 0.022814000 0.629678015 0.490155019 0.085087003 0.314431017 0.501826997 0.085121001 0.439900010 0.500379041 0.084652002 0.565379991 0.494172015 0.089107995 0.689746028 0.488909001 0.147604002 0.251545012 0.502090975 0.147591000 0.377155019 0.503427032 0.147571990 0.502785961 0.500258979 0.147841002 0.626512004 0.490872005 0.210106006 0.314435001 0.504227982 0.210025995 0.439908004 0.505200974 0.210598018 0.565325981 0.499122994 0.206340001 0.691964961 0.489508013 0.272619014 0.251548995 0.502965988 0.272594985 0.377189002 0.507071029 0.272549995 0.502492997 0.505843993 0.272430989 0.629524006 0.496512004 0.335101997 0.314445001 0.506143974 0.335116011 0.439933993 0.509118978 0.334450011 0.565423013 0.504954998 0.338609006 0.689773006 0.489472010 0.397612008 0.251567017 0.503412004 0.397622999 0.377196008 0.508880974 0.397528998 0.502894970 0.509007996 0.397329981 0.626704969 0.503032014 0.460127990 0.314464012 0.506374006 0.460053998 0.440008003 0.509528992 0.460453983 0.565536968 0.506195004 0.455859005 0.691756996 0.489934004 0.522602979 0.251569984 0.503177986 0.522616968 0.377247985 0.507567000 0.522570003 0.502668050 0.507264014 0.522086985 0.629831036 0.499428005 0.585087008 0.314476017 0.504732021 0.585117985 0.440023992 0.506110028 0.584480987 0.565666966 0.502157982 0.587737970 0.690617008 0.492255991 0.647560998 0.251573006 0.502456002 0.647583029 0.377239991 0.504020982 0.647494953 0.502977003 0.502280006 0.647355962 0.627040020 0.495275003 0.710071009 0.314477006 0.502282030 0.709993020 0.440030997 0.501209984 0.710417986 0.565569989 0.497135029 0.707356000 0.690992993 0.491598008 0.772553992 0.251558995 0.501651001 0.772546997 0.377247985 0.500466992 0.772499033 0.502641017 0.497251009 0.772628031 0.629449007 0.492663000 0.835057007 0.314462995 0.500469997 0.835065001 0.439995998 0.497611986 0.834616005 0.565482957 0.493356005 0.838821989 0.690186023 0.490928002 0.897541989 0.251554023 0.501204004 0.897547033 0.377198013 0.498841996 0.897571966 0.502869037 0.494735974 0.897978042 0.626805023 0.490498975 0.960057995 0.314440990 0.500298968 0.960020023 0.439935009 0.497272997 0.960705984 0.565446034 0.492184998 0.956647984 0.692100015 0.490126988 0.022569001 0.293431012 0.501031995 0.022561001 0.418987009 0.499047983 0.022658000 0.544230977 0.493796991 0.023272000 0.673318998 0.489607005 0.085077004 0.356207019 0.501711017 0.085161001 0.481701011 0.498784986 0.084290000 0.607235003 0.491349026 0.119685003 0.731974992 0.491623001 0.147600992 0.293433018 0.502733995 0.147578997 0.418938988 0.503226992 0.147599993 0.544673994 0.497707023 0.147931993 0.667162028 0.487437001 0.210104008 0.356208008 0.505125995 0.209977008 0.481716011 0.504122980 0.211168994 0.607111982 0.495332993 0.185335001 0.732496965 0.492204012 0.272612995 0.293434996 0.504656978 0.272579020 0.418994015 0.507724995 0.272546997 0.544225977 0.503855996 0.272512999 0.673158011 0.491205015 0.335110015 0.356221991 0.507842020 0.335139992 0.481754967 0.508808969 0.333889003 0.607305002 0.502378997 0.369673012 0.731494997 0.473085000 0.397621001 0.293454995 0.505612000 0.397612983 0.418998987 0.509975009 0.397486007 0.544812015 0.507746983 0.397044981 0.667395982 0.498946018 0.460139029 0.356243997 0.508153010 0.460009031 0.481846999 0.509473027 0.460801008 0.607360002 0.504000007 0.435312006 0.731756972 0.474203996 0.522612971 0.293457001 0.505009002 0.522602027 0.419072008 0.508298983 0.522561010 0.544456029 0.505837033 0.521676008 0.673215977 0.494087007 0.585098048 0.356263996 0.505723014 0.585130975 0.481869031 0.505666985 0.583918981 0.607629010 0.499170007 0.613479021 0.731585051 0.492513009 0.647575035 0.293469006 0.503228004 0.647564995 0.419048987 0.503919017 0.647432047 0.544924980 0.500724959 0.647196986 0.667943009 0.492122009 0.710065013 0.356263996 0.502241029 0.709909035 0.481869031 0.500181975 0.710780048 0.607454012 0.494985019 0.683695958 0.730332042 0.491517017 0.772558988 0.293453979 0.501324003 0.772517019 0.419070003 0.499563981 0.772469008 0.544412019 0.495736996 0.772658009 0.673026968 0.491638978 0.835035975 0.356246002 0.499715015 0.835074994 0.481818977 0.496125022 0.834198985 0.607338024 0.491881000 0.867631022 0.729238976 0.491463013 0.897551981 0.293442990 0.500450003 0.897525049 0.418989015 0.497527009 0.897600992 0.544769982 0.493026001 0.898323021 0.667359993 0.489924987 0.960053046 0.356218008 0.499495012 0.959985953 0.481740022 0.495611018 0.961343030 0.607262036 0.490471988 0.933493943 0.732122023 0.491092008 0.085093997 0.232621991 0.501582982 0.210120995 0.232628996 0.501994008 0.335126003 0.232639985 0.502358022 0.460113001 0.232646002 0.502419999 0.585082012 0.232646002 0.502228975 0.710048026 0.232630013 0.501941966 0.835047015 0.232635013 0.501633000 0.960042007 0.232623007 0.501463996 0.831412030 0.763432033 0.492973009 0.584198009 0.763477033 0.494614994 0.334993008 0.760571018 0.458261990 0.084467004 0.761606997 0.494013989 0.867259967 0.782934032 0.493750991 0.705812968 0.756781991 0.491986983 TS19 E+ZPE = -1197.33012 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H 64 64 12 2 Direct 0.031071063 0.252888899 0.498514681 0.031055872 0.378551571 0.502790277 0.031006950 0.503949026 0.506331612 0.031392015 0.631318878 0.507226651 0.093571768 0.315772570 0.500916299 0.093562156 0.441263924 0.505031337 0.093026398 0.566833438 0.507357723 0.098499329 0.693688680 0.506351575 0.156082611 0.252868789 0.498693809 0.156076710 0.378492313 0.502947385 0.155992785 0.504113420 0.505648319 0.156063018 0.628056823 0.507119940 0.218600151 0.315753916 0.500584776 0.218532440 0.441227963 0.503654248 0.218931046 0.566539595 0.503253156 0.215027953 0.691604965 0.496955173 0.281093055 0.252854641 0.498441157 0.281107806 0.378504374 0.501502466 0.281090867 0.503778917 0.501872776 0.280746839 0.630272735 0.497866505 0.343605992 0.315760592 0.499475018 0.343675345 0.441236150 0.500804241 0.343133323 0.566588330 0.497614137 0.345616673 0.691367879 0.497580602 0.406109079 0.252870548 0.497926551 0.406130777 0.378502588 0.499581476 0.406167369 0.504134079 0.498556378 0.406009344 0.627932264 0.492380767 0.468620850 0.315785674 0.498316065 0.468616139 0.441285847 0.498822444 0.469121046 0.566836899 0.496793192 0.464004079 0.691884522 0.501183155 0.531118346 0.252899064 0.497467247 0.531140520 0.378574620 0.498373201 0.531137046 0.503968036 0.498213529 0.530944667 0.631331240 0.498917956 0.593619648 0.315821937 0.497734800 0.593683886 0.441374665 0.498505981 0.593035230 0.567029370 0.499237868 0.596946912 0.693734119 0.503099843 0.656121808 0.252923734 0.497341997 0.656129754 0.378595884 0.498366778 0.656100633 0.504394625 0.499430884 0.655948319 0.628324678 0.502721435 0.718611500 0.315846717 0.498036869 0.718550165 0.441432247 0.499575433 0.719086476 0.567065139 0.501523189 0.714649808 0.691722491 0.503781903 0.781105570 0.252928541 0.497566524 0.781099669 0.378645691 0.499498651 0.781070073 0.504094574 0.501569631 0.781161480 0.631339537 0.503622896 0.843588029 0.315844217 0.498997396 0.843612392 0.441428401 0.501707315 0.843069181 0.567051458 0.503892062 0.847552671 0.693866590 0.504840978 0.906080053 0.252916152 0.498018805 0.906066730 0.378586818 0.501270537 0.906048839 0.504383197 0.504321817 0.906121831 0.628314183 0.504949271 0.968574266 0.315808970 0.500188239 0.968481859 0.441359171 0.504005480 0.969126899 0.567028656 0.506438260 0.965189284 0.691603262 0.506017205 0.031062504 0.294790339 0.499986618 0.031000765 0.420374935 0.504233361 0.030985377 0.545740796 0.507176507 0.031522599 0.675248539 0.506401467 0.093556523 0.357558626 0.502438190 0.093545704 0.483085283 0.506202945 0.092549274 0.608717625 0.508291137 0.125140989 0.734081399 0.492402185 0.156083372 0.294771246 0.500200040 0.156046745 0.420287903 0.504258322 0.155927454 0.545996673 0.506092849 0.156224373 0.668695529 0.507159486 0.218601650 0.357538846 0.501867366 0.218476910 0.483040778 0.504121651 0.219308548 0.608287685 0.502716436 0.188018486 0.731772796 0.479232233 0.281104261 0.294757537 0.499563158 0.281110447 0.420319413 0.502174686 0.281093412 0.545504425 0.500888173 0.280471022 0.673388942 0.496245020 0.343620291 0.357548296 0.500237878 0.343739202 0.483055448 0.500331997 0.342725344 0.608378947 0.494909375 0.365303127 0.731093023 0.511276423 0.406120023 0.294777345 0.498541287 0.406165085 0.420308095 0.499703974 0.406231654 0.546059200 0.497098298 0.406042129 0.668836297 0.490686392 0.468653968 0.357579560 0.498694315 0.468616805 0.483124183 0.498336977 0.469615532 0.608831800 0.495553660 0.433226572 0.733260089 0.515578341 0.531126958 0.294806657 0.497717938 0.531172210 0.420406335 0.498459348 0.531134239 0.545780796 0.497983624 0.530589267 0.675165133 0.501823359 0.593639633 0.357622224 0.498017602 0.593734753 0.483240116 0.498572038 0.592464040 0.608966414 0.500310959 0.617468977 0.734224639 0.501079735 0.656120523 0.294836108 0.497566682 0.656132894 0.420422077 0.498679003 0.656076794 0.546382108 0.499971021 0.655949128 0.669075195 0.504512904 0.718628011 0.357651592 0.498525089 0.718505675 0.483302478 0.500041318 0.719558836 0.609027457 0.502610674 0.683204042 0.734122442 0.501398255 0.781098670 0.294842619 0.498105331 0.781080684 0.420492131 0.500177673 0.781048613 0.545900410 0.502247989 0.781029627 0.675127331 0.503970553 0.843567188 0.357643900 0.499883387 0.843624193 0.483292808 0.502538669 0.842591064 0.608951194 0.504187930 0.868629891 0.734357330 0.506981244 0.906073201 0.294826685 0.499047382 0.906028283 0.420408588 0.502402788 0.906065302 0.546358757 0.505063892 0.906287231 0.669044371 0.504537233 0.968555233 0.357600247 0.501495475 0.968401348 0.483211710 0.505163959 0.969698469 0.609003776 0.506470562 0.934309521 0.733889698 0.507906148 0.093568145 0.233968818 0.497981378 0.218583545 0.233947994 0.498026049 0.343608538 0.233954477 0.497818575 0.468625085 0.233973653 0.497480313 0.593631877 0.234004696 0.497254363 0.718610643 0.234011949 0.497252718 0.843584318 0.234006894 0.497420836 0.968565320 0.233992004 0.497701550 0.969474447 0.763454615 0.510988844 0.463088909 0.763868292 0.531548061 0.255910776 0.757861101 0.559681397 0.717698995 0.763889446 0.499227080 0.238220893 0.783565838 0.547960381 0.323819660 0.752186049 0.531740286 IM20 E+ZPE = -1197.96387 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H 64 64 12 2 Direct 0.033163997 0.251486990 0.504759007 0.033133000 0.377182986 0.502587959 0.033123001 0.502567007 0.498827981 0.033283000 0.629774992 0.495382979 0.095650998 0.314402996 0.504154015 0.095686002 0.439940998 0.501124026 0.095141000 0.565451034 0.497139996 0.099143001 0.691682986 0.495424012 0.158158005 0.251483007 0.505012988 0.158140006 0.377149992 0.503072035 0.158139007 0.502841015 0.499428986 0.158167997 0.626613047 0.495970001 0.220647019 0.314392007 0.504294989 0.220601006 0.439918993 0.501542993 0.221168984 0.565406969 0.498136019 0.216911990 0.689990970 0.496104015 0.283149011 0.251471001 0.504921020 0.283126005 0.377160019 0.503065992 0.283147013 0.502505029 0.500136007 0.283228999 0.629643016 0.497410997 0.345634017 0.314375001 0.503916011 0.345690022 0.439898993 0.501670015 0.345135011 0.565428947 0.499190982 0.349346990 0.692216992 0.495623008 0.408147025 0.251466002 0.504568996 0.408122995 0.377113014 0.502632978 0.408139982 0.502820026 0.500451996 0.408060994 0.626727002 0.498490004 0.470635004 0.314368985 0.503296973 0.470583995 0.439883004 0.501380032 0.471118022 0.565442024 0.499211008 0.466801978 0.690084980 0.495355012 0.533141969 0.251466991 0.504157021 0.533116988 0.377135019 0.502004037 0.533096004 0.502484975 0.500090007 0.533125981 0.629668015 0.497101019 0.595628997 0.314375001 0.502723997 0.595669966 0.439890999 0.500806993 0.595035014 0.565374002 0.498272975 0.599339020 0.692241002 0.494608983 0.658155043 0.251476990 0.503911962 0.658124970 0.377119992 0.501487977 0.658113027 0.502804971 0.499336986 0.657843990 0.626595959 0.495761008 0.720654014 0.314381979 0.502489979 0.720588016 0.439903993 0.500325986 0.721063040 0.565402958 0.497247023 0.716521022 0.689798005 0.494033983 0.783161978 0.251483996 0.503928002 0.783131001 0.377164992 0.501411036 0.783128003 0.502532007 0.498735000 0.783010996 0.629554995 0.495086985 0.845652003 0.314393985 0.502796003 0.845681981 0.439938993 0.500220003 0.845118975 0.565477023 0.496648011 0.848948004 0.691375956 0.493946001 0.908170959 0.251489023 0.504288029 0.908136985 0.377154003 0.501859014 0.908137936 0.502888047 0.498529993 0.908118998 0.626824968 0.494893019 0.970660985 0.314397996 0.503516026 0.970591989 0.439951987 0.500577974 0.971152044 0.565544000 0.496646998 0.967492031 0.691086014 0.494367974 0.033162002 0.293406012 0.504248989 0.033137000 0.419027009 0.501506990 0.033124997 0.544343997 0.497426974 0.033626001 0.673241032 0.494956989 0.095633000 0.356211002 0.503422033 0.095715004 0.481786999 0.499785977 0.094764003 0.607307035 0.495997019 0.119901995 0.732357955 0.496571987 0.158152997 0.293406012 0.504627999 0.158144991 0.418972998 0.501989010 0.158172993 0.544785971 0.498146997 0.158420998 0.667404003 0.495304994 0.220641000 0.356198997 0.503629982 0.220562987 0.481766011 0.500370974 0.221749001 0.607357035 0.497075994 0.185655998 0.732429053 0.497204978 0.283138995 0.293389996 0.504475003 0.283141993 0.418998987 0.502187025 0.283158005 0.544298009 0.499195981 0.283143016 0.673425041 0.496495996 0.345613984 0.356182019 0.503265019 0.345730016 0.481752000 0.500811992 0.344672001 0.607333024 0.498558023 0.369955015 0.732702951 0.492071991 0.408138983 0.293386013 0.503948977 0.408134986 0.418936021 0.501949021 0.408138983 0.544788004 0.499753011 0.408154020 0.667491036 0.497612998 0.470626011 0.356173008 0.502649018 0.470533985 0.481734033 0.500742011 0.471592999 0.607409012 0.498462005 0.435613018 0.732500976 0.491816017 0.533133975 0.293382991 0.503337025 0.533128979 0.418976020 0.501407967 0.533049991 0.544273998 0.499296997 0.533025009 0.673477018 0.495556001 0.595615007 0.356177981 0.501999007 0.595686953 0.481741011 0.500146985 0.594452023 0.607250992 0.497082005 0.620800951 0.732788006 0.494177013 0.658143004 0.293395985 0.502942988 0.658132012 0.418943988 0.500850019 0.658068013 0.544752015 0.498308978 0.657769998 0.667307026 0.494450008 0.720638977 0.356188008 0.501706018 0.720542003 0.481753978 0.499500992 0.721450987 0.607331980 0.495929981 0.686377991 0.732032024 0.493771998 0.783156982 0.293397991 0.502951024 0.783138995 0.419005993 0.500621981 0.783096027 0.544327020 0.497525997 0.782515987 0.673348998 0.494217002 0.845630020 0.356202981 0.501972970 0.845718049 0.481788977 0.499157004 0.844572052 0.607385001 0.495373994 0.877245992 0.731299010 0.493929012 0.908159063 0.293406012 0.503525011 0.908138983 0.418982009 0.500888996 0.908136033 0.544839981 0.497184003 0.907998993 0.667536035 0.494069005 0.970646043 0.356207019 0.502705996 0.970544025 0.481797988 0.499300983 0.971664041 0.607442034 0.495496998 0.939513994 0.731233021 0.494195015 0.095660003 0.232578997 0.505123970 0.220650992 0.232571002 0.505186010 0.345649005 0.232566002 0.505014000 0.470645996 0.232566991 0.504679978 0.595650029 0.232573997 0.504416000 0.720659962 0.232583008 0.504327006 0.845667040 0.232591991 0.504459026 0.970666028 0.232588997 0.504805988 0.470297971 0.762164024 0.488647997 0.219669991 0.762377978 0.498813997 0.722242012 0.761424032 0.493343002 0.070804002 0.811861978 0.466679009 0.111584003 0.826900011 0.471460985 0.085345999 0.785419995 0.480242999 IM21 (11O) E+ZPE = -1184.24979 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O 64 64 11 Direct 0.034131000 0.254047981 0.484515020 0.034154001 0.379669004 0.492543982 0.034167000 0.504981982 0.501776979 0.034194001 0.632122990 0.510422006 0.096652002 0.316933986 0.488658026 0.096708002 0.442371001 0.498124978 0.096162001 0.567862988 0.506704991 0.100285000 0.693418957 0.514733004 0.159139006 0.254047019 0.484941010 0.159170007 0.379624994 0.494010002 0.159165998 0.505241979 0.503777030 0.159153995 0.629108021 0.510678992 0.221660996 0.316915003 0.489927993 0.221623000 0.442344023 0.500003986 0.222152983 0.567782989 0.508864998 0.217530002 0.693716976 0.515293008 0.284153019 0.254034025 0.485489024 0.284176002 0.379631010 0.495501997 0.284182997 0.504898027 0.505751013 0.284061992 0.631877004 0.513513972 0.346655012 0.316897998 0.490934994 0.346736023 0.442330012 0.501219981 0.346170019 0.567768978 0.511066006 0.350419994 0.692321991 0.516047009 0.409157980 0.254028997 0.485908972 0.409190004 0.379597989 0.496272007 0.409202994 0.505205991 0.506577020 0.409226024 0.629013022 0.516348002 0.471661995 0.316895992 0.491241998 0.471653002 0.442339985 0.501136017 0.472198021 0.567806999 0.511048005 0.467880025 0.694598011 0.516830971 0.534152972 0.254026003 0.486104013 0.534184995 0.379634005 0.495878982 0.534194988 0.504950004 0.505232991 0.534093968 0.632072991 0.514100013 0.596661983 0.316904014 0.490744002 0.596728980 0.442381001 0.499541012 0.596161026 0.567906998 0.508265005 0.600521989 0.692424022 0.518313000 0.659156005 0.254025014 0.485894008 0.659170994 0.379634994 0.494355002 0.659170994 0.505325990 0.502767973 0.659242988 0.629181976 0.510209027 0.721656975 0.316917997 0.489518991 0.721620003 0.442426000 0.497622996 0.722180011 0.567931009 0.505976014 0.718114016 0.694595978 0.518020991 0.784142004 0.254034025 0.485206981 0.784145002 0.379689004 0.492750001 0.784166985 0.505017971 0.501227036 0.784175978 0.632148045 0.510648020 0.846640023 0.316935003 0.488265982 0.846692936 0.442420012 0.496623018 0.846146013 0.567917987 0.505434992 0.850785006 0.692502978 0.515823020 0.909124053 0.254047019 0.484563994 0.909142040 0.379660021 0.492038994 0.909146037 0.505319012 0.500928985 0.909292974 0.629087966 0.510576014 0.971647006 0.316940003 0.487899975 0.971607036 0.442403995 0.496757000 0.972194024 0.567884032 0.505572011 0.968427043 0.694329003 0.515101004 0.034150001 0.295954997 0.486789995 0.034157002 0.421481022 0.495687009 0.034183000 0.546729028 0.504511006 0.034343998 0.675598041 0.513520014 0.096662001 0.358711993 0.491560012 0.096750999 0.484193019 0.501254971 0.095701002 0.609722945 0.509163966 0.127013000 0.735134026 0.519144005 0.159154994 0.295944997 0.487785006 0.159174991 0.421411984 0.497401000 0.159178001 0.547166990 0.506487013 0.159292998 0.669803045 0.512548984 0.221678007 0.358691005 0.493108985 0.221603015 0.484164008 0.503404981 0.222670000 0.609674978 0.511017032 0.190282000 0.735306991 0.519584011 0.284151996 0.295924998 0.488891980 0.284184020 0.421442012 0.499018023 0.284193989 0.546674028 0.508795966 0.284092993 0.675775017 0.514985023 0.346675996 0.358675977 0.494330990 0.346785010 0.484153019 0.504779982 0.345681005 0.609708000 0.514053001 0.381215011 0.734615020 0.511905016 0.409157028 0.295920025 0.489477009 0.409198997 0.421395007 0.499692996 0.409191003 0.547145013 0.510039991 0.409079991 0.669777001 0.518854022 0.471695018 0.358673999 0.494659001 0.471626973 0.484168019 0.504566022 0.472661006 0.609691956 0.514363991 0.446813988 0.735090015 0.512461002 0.534157968 0.295920025 0.489469005 0.534192989 0.421454017 0.498975978 0.534201031 0.546731995 0.508445018 0.534172005 0.675827049 0.516960966 0.596668026 0.358691005 0.493797972 0.596762003 0.484223018 0.502490992 0.595638989 0.609856020 0.510734990 0.631709997 0.734626998 0.528177026 0.659158004 0.295926976 0.488817982 0.659176989 0.421449979 0.497093996 0.659142967 0.547280011 0.505487984 0.659174039 0.669927989 0.513052991 0.721663018 0.358711004 0.492106001 0.721576987 0.484263018 0.500370974 0.722665027 0.609813988 0.508636010 0.697334002 0.734901006 0.527411984 0.784147999 0.295939009 0.487575001 0.784142004 0.421514016 0.495513007 0.784142956 0.546792983 0.504041008 0.784375019 0.675876005 0.514915991 0.846628984 0.358727021 0.490774975 0.846721962 0.484249996 0.499484003 0.845642011 0.609830031 0.508813018 0.882455984 0.734929028 0.517411001 0.909139946 0.295955986 0.486635006 0.909136996 0.421460995 0.494998022 0.909128050 0.547249023 0.503831984 0.909219981 0.669803045 0.514171006 0.971651955 0.358721993 0.490565982 0.971568018 0.484234007 0.499694989 0.972688034 0.609712011 0.508714027 0.948108968 0.734914028 0.517169011 0.096637002 0.235153998 0.483571007 0.221644008 0.235148998 0.483788005 0.346663006 0.235146003 0.484113991 0.471653002 0.235136004 0.484465002 0.596651990 0.235138998 0.484665010 0.721651027 0.235133998 0.484429980 0.846634979 0.235141004 0.483850013 0.971623976 0.235155014 0.483491979 0.848018988 0.764729987 0.518258995 0.345907978 0.764068016 0.507192009 0.596925023 0.764030983 0.537302047 IM22 E+ZPE = -1238.53619 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H C 64 64 11 8 3 Direct 0.021119001 0.249500994 0.504186981 0.021136001 0.375151001 0.499955012 0.021086999 0.500522028 0.497043029 0.021113999 0.627716991 0.490987005 0.083636003 0.312379994 0.502078004 0.083640000 0.437898986 0.499367010 0.083062999 0.563444022 0.495171012 0.087215999 0.689010980 0.486797999 0.146134998 0.249483000 0.504436026 0.146128003 0.375120013 0.501334000 0.146054998 0.500823948 0.498786979 0.146062005 0.624684989 0.491168000 0.208652003 0.312381011 0.503157960 0.208545987 0.437905992 0.501224979 0.209047016 0.563390012 0.497242974 0.204432005 0.689297021 0.487203014 0.271142980 0.249478000 0.504828988 0.271111004 0.375156990 0.502982028 0.271068012 0.500518951 0.500823982 0.270940013 0.627506005 0.493965015 0.333635979 0.312394005 0.504182995 0.333624987 0.437930991 0.502769997 0.333054987 0.563453033 0.499439015 0.337285001 0.687914014 0.488002984 0.396151985 0.249490994 0.505097996 0.396104996 0.375166001 0.503824011 0.396079991 0.500872024 0.501637999 0.396092006 0.624759989 0.497626001 0.458630019 0.312424005 0.504552007 0.458549984 0.437952997 0.502713019 0.459064978 0.563505010 0.499038018 0.454733993 0.690211023 0.488366998 0.521151021 0.249527010 0.505060981 0.521107007 0.375203995 0.503359013 0.521085023 0.500585983 0.500238004 0.520964971 0.627735947 0.494151008 0.583623013 0.312439005 0.504075999 0.583637002 0.437968986 0.501150000 0.583037976 0.563525999 0.496089019 0.587375005 0.688095990 0.490584995 0.646152009 0.249543988 0.504741006 0.646100999 0.375188006 0.502005999 0.646071974 0.500909991 0.497867992 0.646125029 0.624772022 0.490319024 0.708631994 0.312446999 0.502978991 0.708540967 0.437970991 0.499226004 0.709081989 0.563505010 0.493997980 0.704962036 0.690285033 0.489975005 0.771147001 0.249545994 0.504356966 0.771107031 0.375207017 0.500442030 0.771084000 0.500569005 0.496318007 0.771066014 0.627742980 0.490833028 0.833623988 0.312436010 0.501887012 0.833639976 0.437943024 0.497980999 0.833068025 0.563496988 0.493832994 0.837640972 0.688110990 0.487500021 0.896125053 0.249520994 0.504145030 0.896130001 0.375156990 0.499535001 0.896078992 0.500867024 0.496124009 0.896206040 0.624719989 0.492086006 0.958626974 0.312404005 0.501541032 0.958559977 0.437923025 0.498095999 0.959114037 0.563465011 0.494235985 0.955331068 0.689939982 0.486632001 0.021124999 0.291409989 0.502421960 0.021103001 0.416985986 0.499042985 0.021094000 0.542290996 0.495561981 0.021247999 0.671215008 0.488072016 0.083631001 0.354180996 0.500935028 0.083660996 0.479741965 0.498430021 0.082607002 0.605310023 0.492442997 0.113964002 0.730759015 0.486446008 0.146148999 0.291397984 0.503078995 0.146103997 0.416943019 0.500622993 0.146070998 0.542761047 0.497244998 0.146192002 0.665356002 0.487304980 0.208636990 0.354182012 0.502494978 0.208495002 0.479759987 0.500414000 0.209556990 0.605279968 0.494311976 0.177228005 0.730940002 0.486850991 0.271149998 0.291396006 0.504016996 0.271097990 0.416999997 0.502490992 0.271085999 0.542315996 0.499558001 0.270961997 0.671364018 0.489300982 0.333617993 0.354205006 0.503821006 0.333671976 0.479789987 0.502086989 0.332563998 0.605409033 0.497628975 0.368045996 0.729933035 0.475899985 0.396147988 0.291414000 0.504701966 0.396093005 0.416992991 0.503399002 0.396073020 0.542841980 0.500575000 0.395939002 0.665531001 0.495009000 0.458620027 0.354230995 0.504066002 0.458512013 0.479815976 0.501847973 0.459521017 0.605411011 0.497535994 0.433643021 0.730418030 0.476469006 0.521128990 0.291444989 0.504746985 0.521098014 0.417048018 0.502587010 0.521067988 0.542393028 0.498681977 0.521036964 0.671491984 0.491270978 0.583599982 0.354243990 0.503265019 0.583665029 0.479831030 0.499866999 0.582522982 0.605477988 0.493407004 0.618521996 0.730455996 0.496116986 0.646130977 0.291460977 0.504056985 0.646091007 0.417010985 0.500816990 0.646033003 0.542870990 0.495892997 0.646043995 0.665530012 0.487808987 0.708612009 0.354250995 0.501841012 0.708480013 0.479824986 0.497720975 0.709545023 0.605395022 0.491457983 0.684156993 0.730739016 0.495230996 0.771132012 0.291456994 0.503014013 0.771085999 0.417042991 0.499096008 0.771065015 0.542364018 0.494641980 0.771233983 0.671508027 0.489061997 0.833609999 0.354234017 0.500446966 0.833651015 0.479789987 0.496689993 0.832560025 0.605440955 0.492321986 0.869244001 0.730408030 0.480343984 0.896114965 0.291434000 0.502344007 0.896100976 0.416974997 0.498327992 0.896049015 0.542819013 0.494747015 0.896129050 0.665466001 0.490417004 0.958632018 0.354202974 0.500072006 0.958495929 0.479766031 0.497054007 0.959601004 0.605317001 0.492482005 0.934888991 0.730463029 0.480471987 0.083625005 0.230595995 0.505029028 0.208639988 0.230580006 0.505143996 0.333653989 0.230585006 0.505285033 0.458665992 0.230608000 0.505268993 0.583657035 0.230640995 0.505101982 0.708651027 0.230648000 0.504966988 0.833626938 0.230633000 0.504966007 0.958612984 0.230615995 0.504997011 0.834703939 0.760054980 0.473982000 0.332756996 0.759101967 0.465217006 0.583703000 0.759980035 0.502617002 0.934953989 0.813022955 0.561119988 0.819187020 0.838822032 0.547807005 0.841477995 0.880306992 0.610824984 0.876726001 0.872763993 0.504104978 0.019073000 0.845076968 0.660180962 0.997544986 0.876210990 0.571196962 0.963365987 0.884202008 0.678329007 0.900900990 0.820999961 0.667343991 0.918613023 0.835875963 0.607020967 0.860722971 0.858074033 0.565319023 0.977854059 0.861638007 0.630620993 IM22' E+ZPE = -1194.00713 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O 64 64 13 Direct 0.032512002 0.251738993 0.486566006 0.032519999 0.377368973 0.494733000 0.032499999 0.502680028 0.503709011 0.032535999 0.629818014 0.513640994 0.095020002 0.314609999 0.491207008 0.095058003 0.440073003 0.500406977 0.094501004 0.565555978 0.509598973 0.099101996 0.690198001 0.518195975 0.157511990 0.251731988 0.486898984 0.157502997 0.377308012 0.496591001 0.157497001 0.502959036 0.505957000 0.157640001 0.626760023 0.514363991 0.220014994 0.314601977 0.492015994 0.219946997 0.440055008 0.501909981 0.220543002 0.565520979 0.510811994 0.216773000 0.691990950 0.519505963 0.282506994 0.251729982 0.487040021 0.282495003 0.377329001 0.497087004 0.282516011 0.502622995 0.506311998 0.282555005 0.629759004 0.515622031 0.345012008 0.314601977 0.491874989 0.345035990 0.440045008 0.501241019 0.344518997 0.565518012 0.510240980 0.348648015 0.691043982 0.520685986 0.407501985 0.251730999 0.486842006 0.407501034 0.377314001 0.495868004 0.407510979 0.502946014 0.504282999 0.407521019 0.626743979 0.515300980 0.470013994 0.314609999 0.490754980 0.469950994 0.440079981 0.498574000 0.470510003 0.565501968 0.507242976 0.465887997 0.691323979 0.520622016 0.532520008 0.251738004 0.486403994 0.532494027 0.377371995 0.493497011 0.532515011 0.502685028 0.500566015 0.532400002 0.629589994 0.511587983 0.595015981 0.314632004 0.489327999 0.595049004 0.440124980 0.495385004 0.594501986 0.565604989 0.503050996 0.598744990 0.689918993 0.519776996 0.657533985 0.251749021 0.486042005 0.657507005 0.377382984 0.491485001 0.657510003 0.503057991 0.497703986 0.657546975 0.626900022 0.506274982 0.720033004 0.314653021 0.488547012 0.719979996 0.440170996 0.493896015 0.720517973 0.565668010 0.501906975 0.716177994 0.692205014 0.519353979 0.782543014 0.251750999 0.485980977 0.782527026 0.377418011 0.491166006 0.782521031 0.502776016 0.498010990 0.782428957 0.629841970 0.509553005 0.845031041 0.314652004 0.488854997 0.845071011 0.440167013 0.495002008 0.844500011 0.565669988 0.504554981 0.848804969 0.690138991 0.516647983 0.907535056 0.251747015 0.486211990 0.907528965 0.377375017 0.492544994 0.907516022 0.503062002 0.500702971 0.907595011 0.626841011 0.512771012 0.970024986 0.314629999 0.489944982 0.969971027 0.440118002 0.497655993 0.970529940 0.565612022 0.507493033 0.966409035 0.692323969 0.516898990 0.032519002 0.293636999 0.489248021 0.032510000 0.419189013 0.497626001 0.032492002 0.544450974 0.506955966 0.032698002 0.673569984 0.516494987 0.095000998 0.356391001 0.494256991 0.095070000 0.481902987 0.503526973 0.094003997 0.607485000 0.512608999 0.130779993 0.732595975 0.522266975 0.157517997 0.293628016 0.490098009 0.157499000 0.419104014 0.499901008 0.157483999 0.544884047 0.508974018 0.157552007 0.667496035 0.516888012 0.220007999 0.356375012 0.495426005 0.219912999 0.481873976 0.505060032 0.221037012 0.607357969 0.513747990 0.196440994 0.732559052 0.522791989 0.282516011 0.293619994 0.490424976 0.282485986 0.419137008 0.500415012 0.282533997 0.544368008 0.509336007 0.282696994 0.673248010 0.518786002 0.344995996 0.356377017 0.495157978 0.345097991 0.481866010 0.504235037 0.344063006 0.607365002 0.513883997 0.375438016 0.732797016 0.522229011 0.407510979 0.293626999 0.489912016 0.407503984 0.419112997 0.498777994 0.407537007 0.544861959 0.507368036 0.407638026 0.667397960 0.519937996 0.470009997 0.356396001 0.493469012 0.469946997 0.481912987 0.501164964 0.471016004 0.607362969 0.511402021 0.438699986 0.732968993 0.521978985 0.532521007 0.293641010 0.488818994 0.532505971 0.419200002 0.495731997 0.532540992 0.544463996 0.503344997 0.532414991 0.673398997 0.517895994 0.594998994 0.356431000 0.491304987 0.595099965 0.481971997 0.497501985 0.594015018 0.607541978 0.506236955 0.629531014 0.731716973 0.535103032 0.657531987 0.293661010 0.487861979 0.657522042 0.419205991 0.493215000 0.657511002 0.545014045 0.500186974 0.657372012 0.667640979 0.510749985 0.720026009 0.356454022 0.490160998 0.719942976 0.482019964 0.495984997 0.720983005 0.607556978 0.505128969 0.695121996 0.732210979 0.534454983 0.782531975 0.293664993 0.487684021 0.782527978 0.419260001 0.492967979 0.782524980 0.544561962 0.501057968 0.782478967 0.673541029 0.515165986 0.845021048 0.356451000 0.490653015 0.845099942 0.482015019 0.497585000 0.843982971 0.607587966 0.508952980 0.879935020 0.732553008 0.515146972 0.907524968 0.293656999 0.488292999 0.907513929 0.419190991 0.494857997 0.907487948 0.545005969 0.504189006 0.907491945 0.667555980 0.517006998 0.970027936 0.356423995 0.492329009 0.969910025 0.481956998 0.500621032 0.971019953 0.607480989 0.511407020 0.945560025 0.732820972 0.515794990 0.095005994 0.232847016 0.485406990 0.220007999 0.232838994 0.485500002 0.345001016 0.232836000 0.485513005 0.470007000 0.232848005 0.485375985 0.595035014 0.232845999 0.485238998 0.720037001 0.232847016 0.485189992 0.845043984 0.232853994 0.485222009 0.970022987 0.232843994 0.485296988 0.845122020 0.762181002 0.512108979 0.594256979 0.760690962 0.548339011 0.096354999 0.762376000 0.524937981 0.316049995 0.828931968 0.511342987 0.255501987 0.831897982 0.497882988 TS22 E+ZPE = -1237.46615 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H C 64 64 11 8 3 Direct 0.015261911 0.253517217 0.507972585 0.015223892 0.379147554 0.505777999 0.015070064 0.504388911 0.498824785 0.014760114 0.631735906 0.486547910 0.077747722 0.316419156 0.508113875 0.077710994 0.441869797 0.504904157 0.076916745 0.567281345 0.495360422 0.081026950 0.691563976 0.476945742 0.140238402 0.253536392 0.508677676 0.140218928 0.379157883 0.508538315 0.140108476 0.504831599 0.503311273 0.139826033 0.628292700 0.488103937 0.202729022 0.316427975 0.509726754 0.202656267 0.441978587 0.508768094 0.203118277 0.567414915 0.498806784 0.198585277 0.693392969 0.475760023 0.265219000 0.253539387 0.509183454 0.265215431 0.379203020 0.510845497 0.265220189 0.504679842 0.507045973 0.264683902 0.631583765 0.489692551 0.327717447 0.316421656 0.510506761 0.327765530 0.442000675 0.510948886 0.327068815 0.567768154 0.501528630 0.331280058 0.691492054 0.474964546 0.390216966 0.253529689 0.509208922 0.390227267 0.379166510 0.511179266 0.390163268 0.505069069 0.507458328 0.390015117 0.628076548 0.493820941 0.452731211 0.316404843 0.509879339 0.452682771 0.441986582 0.509470274 0.453109879 0.567684363 0.498958894 0.448382572 0.691642932 0.475139846 0.515215098 0.253503261 0.508710863 0.515236035 0.379159147 0.508992083 0.515110082 0.504644073 0.502951372 0.515236844 0.631295801 0.485054966 0.577715163 0.316390778 0.508135452 0.577757798 0.441911610 0.504958035 0.577050520 0.567292169 0.491071286 0.581736810 0.691501340 0.476354986 0.640220035 0.253485679 0.507962651 0.640219940 0.379101153 0.505766167 0.640144330 0.504741985 0.496717612 0.640376869 0.628177097 0.476561164 0.702714010 0.316373085 0.506450472 0.702661240 0.441827078 0.500911521 0.703226529 0.567111292 0.486227776 0.699304332 0.693739998 0.477521374 0.765234012 0.253482767 0.507442826 0.765207271 0.379111785 0.503759314 0.765212933 0.504340780 0.493968558 0.765161115 0.631681072 0.479832131 0.827723086 0.316373992 0.505837128 0.827745355 0.441808617 0.499735231 0.827226887 0.567302389 0.487551874 0.831239969 0.692865831 0.478150220 0.890253748 0.253499360 0.507450988 0.890221867 0.379092389 0.503864411 0.890137930 0.504668908 0.495166931 0.890370327 0.629308678 0.485734653 0.952757667 0.316390860 0.506547502 0.952624148 0.441826364 0.501390504 0.953035554 0.567249752 0.491488702 0.950163139 0.695375421 0.480900160 0.015244592 0.295431651 0.507571461 0.015207056 0.420950588 0.504104314 0.015135673 0.546102826 0.495371147 0.015427427 0.675295077 0.480561582 0.077734548 0.358211916 0.507619075 0.077754432 0.483702309 0.502634940 0.076344199 0.609225807 0.490542222 0.112116901 0.733978433 0.469402089 0.140243862 0.295458382 0.508973227 0.140236903 0.420981769 0.507705918 0.140102159 0.546766061 0.499606121 0.139779580 0.669056789 0.480786520 0.202745343 0.358244168 0.509980988 0.202614418 0.483853022 0.507065967 0.203427878 0.609226576 0.492436068 0.177884156 0.734065355 0.468863630 0.265235630 0.295454893 0.510007785 0.265216430 0.421054818 0.510836354 0.265245456 0.546501503 0.503327059 0.264634843 0.674661567 0.479361343 0.327712189 0.358241174 0.511229695 0.327799957 0.483905879 0.509599574 0.326441311 0.609577177 0.496095346 0.358803460 0.732742292 0.453798755 0.390218108 0.295444481 0.510064003 0.390232478 0.421011219 0.511375415 0.390121109 0.547130892 0.503916865 0.389995608 0.668763990 0.487160020 0.452724121 0.358221998 0.510365250 0.452592363 0.483895714 0.507674344 0.453609361 0.609501189 0.493649943 0.420706165 0.732810038 0.453747440 0.515216097 0.295414481 0.509021221 0.515204868 0.421024433 0.508388515 0.515017199 0.546459086 0.498355864 0.515273054 0.674678764 0.478157149 0.577692086 0.358189142 0.507764161 0.577676431 0.483783078 0.501921845 0.576638353 0.609142236 0.483589009 0.611678325 0.733283770 0.487491954 0.640216133 0.295390141 0.507491768 0.640160984 0.420922182 0.504000070 0.640017473 0.546618974 0.490917657 0.640172880 0.668912395 0.470521686 0.702718673 0.358146010 0.505299808 0.702518109 0.483639892 0.497136516 0.703669292 0.608880151 0.479617728 0.677048616 0.734113102 0.487858087 0.765228921 0.295384976 0.506477300 0.765194994 0.420900012 0.501411447 0.765148410 0.546023541 0.488784510 0.764797626 0.675024640 0.478045566 0.827721373 0.358139115 0.504458014 0.827743928 0.483567805 0.496184151 0.826736494 0.609241191 0.483879530 0.854832157 0.733141628 0.469229447 0.890237950 0.295408217 0.506525705 0.890201882 0.420849243 0.501617719 0.890139928 0.546515294 0.491205394 0.891351685 0.670142327 0.484798170 0.952732638 0.358164389 0.505437143 0.952579706 0.483596376 0.498449540 0.953682401 0.609168719 0.488279585 0.932913331 0.735974511 0.475032882 0.077751249 0.234604223 0.508331948 0.202737230 0.234610927 0.508704251 0.327718685 0.234608262 0.508869522 0.452701995 0.234588976 0.508744999 0.577716401 0.234563509 0.508362604 0.702730045 0.234561641 0.507969453 0.827750780 0.234571064 0.507788712 0.952754527 0.234589910 0.507942751 0.822381002 0.763297749 0.455879354 0.575233265 0.762418692 0.497810254 0.077726001 0.763416868 0.465017694 0.941322160 0.765795580 0.548898857 0.895253707 0.786824486 0.607050010 0.984167508 0.748559108 0.688261527 0.047192454 0.776819863 0.634237593 0.987766806 0.798816452 0.704755660 0.927268237 0.828208349 0.474802091 0.952051911 0.847050409 0.579652484 0.012726754 0.825383818 0.508861170 0.946664814 0.785972792 0.579962019 0.994624037 0.775985916 0.654025756 0.960935621 0.823330926 0.531525599 TS22' E+ZPE = -1193.38865 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O 64 64 13 Direct 0.022765999 0.250288981 0.501731992 0.022755999 0.375957998 0.498928016 0.022755001 0.501312954 0.495799004 0.022653001 0.628417039 0.494080015 0.085254995 0.313192981 0.500873968 0.085300997 0.438719994 0.498272975 0.084756001 0.564255003 0.494000986 0.088867003 0.688824004 0.496578979 0.147749012 0.250288981 0.502120018 0.147753996 0.375947999 0.500604992 0.147747989 0.501654983 0.497626982 0.147807004 0.625559981 0.489475016 0.210255989 0.313199024 0.502045988 0.210215995 0.438744005 0.500810979 0.210729990 0.564275002 0.497333993 0.206532000 0.690347011 0.500152996 0.272741993 0.250274997 0.502578025 0.272749987 0.375967998 0.502410002 0.272756982 0.501384986 0.501537963 0.272781987 0.628328963 0.499213982 0.335242987 0.313183997 0.502894995 0.335285003 0.438722027 0.503029989 0.334798987 0.564311980 0.503248980 0.338355982 0.689569986 0.497420014 0.397744004 0.250262003 0.502746997 0.397736985 0.375921982 0.503114997 0.397729990 0.501643005 0.503520013 0.397645007 0.625926955 0.506696987 0.460255989 0.313169986 0.502725010 0.460187992 0.438708017 0.502714981 0.460622999 0.564320991 0.502906036 0.457224979 0.690178990 0.493997000 0.522755959 0.250245986 0.502502982 0.522738972 0.375935993 0.501933993 0.522695005 0.501326964 0.500977990 0.522812012 0.628157976 0.498708994 0.585250029 0.313156003 0.501586968 0.585258023 0.438677000 0.500018001 0.584739983 0.564115993 0.497217000 0.589241984 0.688484008 0.495853989 0.647776027 0.250247992 0.502022988 0.647728967 0.375894016 0.499837988 0.647702987 0.501541028 0.497123007 0.647832984 0.625334049 0.491115008 0.710251968 0.313158997 0.500307985 0.710183971 0.438644995 0.497534001 0.710739031 0.564109015 0.494179987 0.706541992 0.690819039 0.496100978 0.772781012 0.250259997 0.501639011 0.772739995 0.375912999 0.498368993 0.772735998 0.501234987 0.495415976 0.772672997 0.628346985 0.494131013 0.835252955 0.313161992 0.499697014 0.835283028 0.438656012 0.496543989 0.834714978 0.564174014 0.494900991 0.839025931 0.688709995 0.494898998 0.897781999 0.250279997 0.501558021 0.897744027 0.375907010 0.498071986 0.897728039 0.501588006 0.495375987 0.897789993 0.625442015 0.497821992 0.960268027 0.313187981 0.499980986 0.960205979 0.438689995 0.496803000 0.960735962 0.564195992 0.494972997 0.956488009 0.690904972 0.495041997 0.022763001 0.292205008 0.500816990 0.022762001 0.417793999 0.497864005 0.022765000 0.543097966 0.494731987 0.022670001 0.672083956 0.495727979 0.085251004 0.354999998 0.500101997 0.085340996 0.480565968 0.497045022 0.084251999 0.606185014 0.491674980 0.117743997 0.730454018 0.514764008 0.147754995 0.292210997 0.501698963 0.147760004 0.417776994 0.499909012 0.147753996 0.543596038 0.495761008 0.147679005 0.666356981 0.486898984 0.210262008 0.355007004 0.501757966 0.210185994 0.480605033 0.500034990 0.211224999 0.606136003 0.494787985 0.183838993 0.729376996 0.520147020 0.272745990 0.292201025 0.502624974 0.272747989 0.417813010 0.502304018 0.272781012 0.543196042 0.501075970 0.272923999 0.671850991 0.498687007 0.335231995 0.354994009 0.503013000 0.335319001 0.480588001 0.503175962 0.334396979 0.606274024 0.504194985 0.373433997 0.730290998 0.475320999 0.397747001 0.292192014 0.502933971 0.397736985 0.417754000 0.503323010 0.397729990 0.543618016 0.504115988 0.397551006 0.666944997 0.506702017 0.460246995 0.354981015 0.502809986 0.460144025 0.480569979 0.502839978 0.461048013 0.606298035 0.503736029 0.437926995 0.730195010 0.473939006 0.522753009 0.292173003 0.502341982 0.522723983 0.417782022 0.501697001 0.522645994 0.543149010 0.500532986 0.523156991 0.671745992 0.496585022 0.585228045 0.354964999 0.501156992 0.585259022 0.480533990 0.499319997 0.584292986 0.606014026 0.495135009 0.619869983 0.730536985 0.508329987 0.647757993 0.292172014 0.501242981 0.647710981 0.417717022 0.498997997 0.647703986 0.543479006 0.495718994 0.647829987 0.666100006 0.489266023 0.710241975 0.354961015 0.499387004 0.710132010 0.480488991 0.496416998 0.711229044 0.605986994 0.492470995 0.685459966 0.731015002 0.507817976 0.772755983 0.292175998 0.500381003 0.772733999 0.417746005 0.497318997 0.772741042 0.543021044 0.494538022 0.772756982 0.672080000 0.494654002 0.835238966 0.354962993 0.498549988 0.835318049 0.480498991 0.495600989 0.834210024 0.606116992 0.495694982 0.870055963 0.730920992 0.485679003 0.897770960 0.292194981 0.500295995 0.897748024 0.417724989 0.496957008 0.897709006 0.543539006 0.495064997 0.897648004 0.666186983 0.499680025 0.960260985 0.354988020 0.498883978 0.960162963 0.480538990 0.495840005 0.961202944 0.606069026 0.495763001 0.935678017 0.731230989 0.486245019 0.085261003 0.231393981 0.502191011 0.210242998 0.231387992 0.502434014 0.335240988 0.231365987 0.502646044 0.460245996 0.231359009 0.502659015 0.585268015 0.231352004 0.502483019 0.710284991 0.231359009 0.502285004 0.835289023 0.231374009 0.502161968 0.960278020 0.231386014 0.502116032 0.835159977 0.760278988 0.476443000 0.264001985 0.752890987 0.490681994 0.584642009 0.759604984 0.520386986 0.340924006 0.761358977 0.457175991 0.083454996 0.760058991 0.524942979 TS22# E+ZPE = -1229.64 eV 1.00000000000000 20.0422000000000011 0.0000000000000000 0.0000000000000000 0.0000000000000000 34.7141000000000020 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.0722000000000005 B N O H C 64 64 11 6 3 Direct 0.7787185886166478 0.2564652325015160 0.4981881202680948 0.7787052578474497 0.3821417803868793 0.4945672627596100 0.7786758110976376 0.5075034431213843 0.4901633156007979 0.7789430508877233 0.6345045106001358 0.4812675518639125 0.8412116476284295 0.3193532754655576 0.4962199795280243 0.8412363361209636 0.4448435400060295 0.4924308745309933 0.8407403314419120 0.5702567763683097 0.4855258386023462 0.8453612977861035 0.6954841114153179 0.4739610309674300 0.9037231853185954 0.2564384306648133 0.4979654725686440 0.9037154980821894 0.3820497237440320 0.4940631514019796 0.9037116057283845 0.5076453414522790 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0.819391022 0.440086990 TS23 E+ZPE = -1238.31937 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H C 64 64 11 8 3 Direct 0.025185501 0.253000464 0.509827075 0.025158577 0.378630691 0.503025655 0.025147939 0.503956718 0.496059723 0.025550819 0.630732071 0.490517925 0.087679115 0.315866140 0.507333331 0.087696418 0.441326589 0.501016366 0.087358011 0.566650912 0.494594304 0.091991157 0.690555745 0.484660075 0.150203454 0.252977607 0.510350095 0.150170669 0.378563714 0.505542399 0.150246779 0.504138364 0.499225624 0.150718913 0.627680124 0.491265947 0.212710479 0.315839986 0.508769581 0.212654902 0.441273567 0.503800568 0.213417258 0.566634099 0.496619000 0.209246580 0.693176872 0.484859482 0.275246137 0.252968981 0.510667571 0.275210045 0.378560032 0.507232915 0.275292721 0.503810401 0.501110960 0.275290865 0.631053551 0.492370042 0.337749224 0.315844300 0.509262199 0.337795118 0.441275051 0.504696777 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0.501498986 0.748178011 0.861550975 0.576467981 0.863224046 0.839484003 0.519676991 0.861066999 0.877102025 0.438962015 0.866611978 0.888149989 0.554363999 0.709927021 0.756896001 0.502839029 0.673657020 0.877653998 0.454397009 0.746379980 0.885788035 0.379704014 0.769344973 0.869160018 0.511688999 0.843833940 0.868556014 0.505385987 0.727689016 0.877953995 0.445468010 IM25 E+ZPE = -1192.95088 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H 64 64 11 2 Direct 0.022882000 0.251540012 0.501636986 0.022836999 0.377175981 0.499924008 0.022866999 0.502460030 0.496359989 0.023313000 0.629387029 0.491048982 0.085363004 0.314420001 0.501689029 0.085392999 0.439864983 0.500123036 0.085009002 0.565224004 0.494841989 0.089523005 0.690436021 0.490080008 0.147905002 0.251536001 0.502439962 0.147861998 0.377121009 0.502834030 0.147892999 0.502685028 0.500262017 0.148160001 0.626384972 0.492278011 0.210407994 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0.647882995 0.251626027 0.502560973 0.647903027 0.377297023 0.503591006 0.647819994 0.503112001 0.502097018 0.647674960 0.627320017 0.496044000 0.710387009 0.314525000 0.502090975 0.710300979 0.440130996 0.501191982 0.710720997 0.565753009 0.497409985 0.707622990 0.691377989 0.493333986 0.772865995 0.251603995 0.501738003 0.772842013 0.377311996 0.500450003 0.772827976 0.502767005 0.497658018 0.772919003 0.629645983 0.493402005 0.835346980 0.314497006 0.500466992 0.835350977 0.440052975 0.498046993 0.834994007 0.565614000 0.493912023 0.838835027 0.690254979 0.492157980 0.897862986 0.251569984 0.501362979 0.897813023 0.377220019 0.498986007 0.897862034 0.502896014 0.495360992 0.898307033 0.626963043 0.491261012 0.960349966 0.314455990 0.500294033 0.960278020 0.439929982 0.497603001 0.960959984 0.565433013 0.492850005 0.958131061 0.691402989 0.491239024 0.022856001 0.293434007 0.501031995 0.022825999 0.418976982 0.499025996 0.022937000 0.544197021 0.494394991 0.024063000 0.672814003 0.490561015 0.085340003 0.356189986 0.501378007 0.085444002 0.481667001 0.498818996 0.084739002 0.607040005 0.492295000 0.114787003 0.732394988 0.492226980 0.147892000 0.293433018 0.502696980 0.147857990 0.418905994 0.502524021 0.147963006 0.544568006 0.498169016 0.148448998 0.667059996 0.489250995 0.210401998 0.356198008 0.504489018 0.210305999 0.481652001 0.503653995 0.211474003 0.607029950 0.496594987 0.178320007 0.733053003 0.493192000 0.272924999 0.293444007 0.504535018 0.272899994 0.418972998 0.506613022 0.272884006 0.544168999 0.504059959 0.272496011 0.673239988 0.493431997 0.335433986 0.356238997 0.506946032 0.335481998 0.481727989 0.508004000 0.334161013 0.607294013 0.503578003 0.369320015 0.731494997 0.477200007 0.397941998 0.293478017 0.505345998 0.397955012 0.419005004 0.508727029 0.397810002 0.544816026 0.507744009 0.397161988 0.667435981 0.501057019 0.460464023 0.356278996 0.507210010 0.460350013 0.481875020 0.508580044 0.461067998 0.607435001 0.504913996 0.434823992 0.732044991 0.477854985 0.522928020 0.293507000 0.504719018 0.522957998 0.419122997 0.507351996 0.522872966 0.544532017 0.505745002 0.521772983 0.673443997 0.496055009 0.585421995 0.356312979 0.505087018 0.585473004 0.481946998 0.505105969 0.584148999 0.607787030 0.499878989 0.613461986 0.731630984 0.495748986 0.647895985 0.293520984 0.503014993 0.647893035 0.419113986 0.503563988 0.647739007 0.545050968 0.500693986 0.647499996 0.668122018 0.493420007 0.710380015 0.356313996 0.501977968 0.710241975 0.481974030 0.500280967 0.711089006 0.607581043 0.495485989 0.684759017 0.730435008 0.494343993 0.772862950 0.293498017 0.501286988 0.772811988 0.419138024 0.499733016 0.772840967 0.544543006 0.496162005 0.773150972 0.672763015 0.492832984 0.835312054 0.356281991 0.499748993 0.835386950 0.481881009 0.496748015 0.834744956 0.607485989 0.492492002 0.862677979 0.730730994 0.493124012 0.897845951 0.293466973 0.500490023 0.897789041 0.419012998 0.497916997 0.897930935 0.544806026 0.493645989 0.898650965 0.667775978 0.490891019 0.960321035 0.356233008 0.499494000 0.960258035 0.481736011 0.496132994 0.961632051 0.607289013 0.491230989 0.934053047 0.730437975 0.492608015 0.085392000 0.232614985 0.502075030 0.210424005 0.232620013 0.502556986 0.335441005 0.232643996 0.502883004 0.460434997 0.232675012 0.502891008 0.585401011 0.232693996 0.502574039 0.710367024 0.232690012 0.502126978 0.835350977 0.232658996 0.501779004 0.960362052 0.232628996 0.501766033 0.831501011 0.762610008 0.494530998 0.333763003 0.760489975 0.464034990 0.584292986 0.763714008 0.499196993 0.955076021 0.757125010 0.493373975 0.707572980 0.756679025 0.495317016 TS25 E+ZPE = -1191.05359 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H 64 64 11 2 Direct 0.030940343 0.252935272 0.498590514 0.030868935 0.378590087 0.502429237 0.030845390 0.503980893 0.506900791 0.031032738 0.631052012 0.508078948 0.093411156 0.315821800 0.501247473 0.093377194 0.441308072 0.506059124 0.092888578 0.566881295 0.510333897 0.097756863 0.693018082 0.503579490 0.155960345 0.252923157 0.499305508 0.155878990 0.378529868 0.504234911 0.155829432 0.504168694 0.508691501 0.155963807 0.628324348 0.512769272 0.218444863 0.315809630 0.501887076 0.218330401 0.441273567 0.506091109 0.218738048 0.566701186 0.508094419 0.214791630 0.692222431 0.497698829 0.280986064 0.252925547 0.499258116 0.280920304 0.378564345 0.503352812 0.280859659 0.503853807 0.505359760 0.280592360 0.630508831 0.501753378 0.343467763 0.315831882 0.500747801 0.343452988 0.441308429 0.502905372 0.342837688 0.566669154 0.501018992 0.346373200 0.691076344 0.498576626 0.406002207 0.252947992 0.498662615 0.405946868 0.378574977 0.500572089 0.405907706 0.504197045 0.500493409 0.405756154 0.627923198 0.493367173 0.468478671 0.315859327 0.498757019 0.468390214 0.441345187 0.499157131 0.468846633 0.566848218 0.497757231 0.463507404 0.692790667 0.502144979 0.530998959 0.252972497 0.497786147 0.530968601 0.378641955 0.497701392 0.530894799 0.503996827 0.497835089 0.530484060 0.631382943 0.498901948 0.593466573 0.315892843 0.496863331 0.593485273 0.441419555 0.496709639 0.592728556 0.567055359 0.498192048 0.596093172 0.693554011 0.505321859 0.655976012 0.252986590 0.496979945 0.655965734 0.378650718 0.495948646 0.655867760 0.504418801 0.497158820 0.655539102 0.628300227 0.501711618 0.718462041 0.315898145 0.496043019 0.718377295 0.441470104 0.496437309 0.718794696 0.567065084 0.499619535 0.714004388 0.691732931 0.505820392 0.780945404 0.252972497 0.496839952 0.780945166 0.378691844 0.496379129 0.780872412 0.504102980 0.498905902 0.780762066 0.631336405 0.502941121 0.843421297 0.315888887 0.496977730 0.843452131 0.441446752 0.498835447 0.842783300 0.567017996 0.502297406 0.847069034 0.693836975 0.505151083 0.905936732 0.252954723 0.497526377 0.905902758 0.378623960 0.499079810 0.905865072 0.504363637 0.502688532 0.905766765 0.628218195 0.503913986 0.968408010 0.315850453 0.499174373 0.968321884 0.441389583 0.502815491 0.968843968 0.566938712 0.506324874 0.964746474 0.691453153 0.504676150 0.030910359 0.294842316 0.499700114 0.030831859 0.420418121 0.504028069 0.030815184 0.545790851 0.508213753 0.031108645 0.674910136 0.505044277 0.093361200 0.357604010 0.502899455 0.093371710 0.483141326 0.507813167 0.092433944 0.608834492 0.511810010 0.123785983 0.733405472 0.479715518 0.155930368 0.294824707 0.501040030 0.155842041 0.420329083 0.505917264 0.155751134 0.546084639 0.510167013 0.156075937 0.669142227 0.512361409 0.218412435 0.357592966 0.503521278 0.218262072 0.483092920 0.507345669 0.219087381 0.608527078 0.508383991 0.186466592 0.731629226 0.469959910 0.280964128 0.294824844 0.500852835 0.280905744 0.420376281 0.504471301 0.280793685 0.545596018 0.505127134 0.280421940 0.673837070 0.498230107 0.343440402 0.357616180 0.501721615 0.343474543 0.483121821 0.503010627 0.342293882 0.608466694 0.498010516 0.372254574 0.731526535 0.514708801 0.405986362 0.294852454 0.499487862 0.405932830 0.420372627 0.500884883 0.405894336 0.546093430 0.499358056 0.405725415 0.668627617 0.490366543 0.468479670 0.357650740 0.498976706 0.468357143 0.483163414 0.498966930 0.469289205 0.608717296 0.496118252 0.436736365 0.733877555 0.517890995 0.530986540 0.294877206 0.497751220 0.530963462 0.420460263 0.497650678 0.530874719 0.545763488 0.497877166 0.529997045 0.674999585 0.502585839 0.593473092 0.357684696 0.496594165 0.593513300 0.483261545 0.496888293 0.592128149 0.608945260 0.499422311 0.616630035 0.734136179 0.507473007 0.655965211 0.294896492 0.496389443 0.655956693 0.420469439 0.495966901 0.655832168 0.546390185 0.498036078 0.655502606 0.669043767 0.504575608 0.718476411 0.357701042 0.495691470 0.718318101 0.483328687 0.497081246 0.719256206 0.609029270 0.501292935 0.682267507 0.734117552 0.507972364 0.780942549 0.294885063 0.496345847 0.780925800 0.420533175 0.496778576 0.780807270 0.545904146 0.500080421 0.780610941 0.675167550 0.504787132 0.843412732 0.357690136 0.497140122 0.843460792 0.483305281 0.499955297 0.842271494 0.608933557 0.503022966 0.868415576 0.734341341 0.508103309 0.905910561 0.294871629 0.497729232 0.905884295 0.420446939 0.500087444 0.905817393 0.546333922 0.503803384 0.905919222 0.668992339 0.503304123 0.968383933 0.357644971 0.500204564 0.968258789 0.483247094 0.504240922 0.969349779 0.608899107 0.506258658 0.933997089 0.733801896 0.508381555 0.093447534 0.234021427 0.498415657 0.218476316 0.234014669 0.498601208 0.343503426 0.234032581 0.498440935 0.468509124 0.234049696 0.498080022 0.593494695 0.234060960 0.497492810 0.718457092 0.234064916 0.497053216 0.843435097 0.234054778 0.497156953 0.968429137 0.234024531 0.497777415 0.969372619 0.763258299 0.512469892 0.264520144 0.755132283 0.559740684 0.716757321 0.763913292 0.509867602 0.245055570 0.780729878 0.566240605 0.329061057 0.752929173 0.533762262 IM26 E+ZPE = -1191.50695 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O H 64 64 11 2 Direct 0.032863999 0.251853992 0.505850985 0.032871000 0.377518010 0.503943029 0.032851000 0.502860026 0.499850010 0.032995998 0.629962958 0.496965993 0.095366997 0.314752992 0.505110967 0.095409001 0.440263001 0.501513001 0.094888999 0.565754987 0.498105996 0.099326000 0.691401011 0.496885983 0.157884995 0.251848992 0.505572011 0.157874004 0.377491005 0.503017018 0.157864999 0.503170023 0.499009007 0.157919006 0.627026999 0.497693989 0.220394994 0.314754998 0.504066002 0.220326997 0.440266984 0.500211999 0.220882009 0.565780976 0.497208015 0.216625015 0.691373978 0.496936001 0.282912998 0.251853992 0.504786025 0.282880998 0.377530015 0.501564032 0.282855993 0.502879971 0.497655993 0.282831012 0.630089989 0.496073992 0.345393007 0.314765986 0.502713969 0.345420986 0.440295995 0.498953010 0.344832975 0.565838997 0.495685997 0.348623010 0.692421001 0.495963009 0.407922003 0.251866025 0.503951002 0.407874991 0.377523010 0.500436019 0.407868996 0.503245022 0.496776994 0.407748990 0.627129964 0.493974000 0.470393995 0.314779997 0.501869992 0.470322001 0.440311022 0.498583997 0.470858979 0.565890041 0.495266998 0.466319007 0.690587008 0.494733000 0.532911000 0.251873992 0.503535989 0.532871030 0.377558999 0.500338008 0.532855993 0.502942992 0.497233989 0.532888017 0.630189988 0.494627997 0.595379993 0.314783019 0.502042001 0.595407021 0.440320995 0.499383018 0.594837020 0.565886964 0.496311996 0.599137029 0.692732975 0.493063016 0.657890955 0.251879019 0.503790033 0.657856981 0.377532982 0.501350989 0.657866022 0.503247000 0.498423978 0.657814013 0.627125954 0.495938997 0.720370988 0.314779008 0.503121008 0.720309035 0.440302011 0.500696011 0.720886982 0.565834987 0.497169987 0.716668007 0.690415032 0.493306019 0.782866010 0.251879019 0.504589971 0.782850973 0.377539988 0.502784013 0.782863012 0.502898981 0.499377007 0.783027983 0.629945980 0.495480009 0.845354988 0.314772992 0.504458014 0.845400002 0.440284017 0.501739015 0.844915985 0.565791031 0.497496005 0.849621974 0.691779963 0.494465004 0.907855958 0.251868992 0.505456980 0.907861002 0.377503999 0.503834008 0.907873944 0.503184967 0.499873990 0.907977010 0.627099965 0.495424012 0.970365968 0.314757992 0.505271967 0.970314959 0.440263990 0.502094993 0.970910036 0.565792020 0.497961985 0.966840044 0.691493977 0.495653981 0.032864999 0.293772025 0.505654995 0.032859000 0.419353984 0.502686982 0.032866001 0.544646961 0.498661001 0.033119998 0.673740038 0.496551012 0.095365004 0.356555999 0.504269015 0.095430003 0.482106007 0.500150022 0.094420000 0.607653021 0.497637011 0.126425001 0.733489976 0.495485008 0.157882010 0.293772025 0.505122009 0.157869995 0.419312006 0.501636986 0.157879000 0.545111022 0.498099004 0.157861989 0.667763011 0.497952019 0.220391996 0.356559982 0.502998004 0.220283007 0.482107985 0.498879992 0.221387986 0.607674998 0.497029014 0.189928991 0.733502998 0.495588018 0.282902982 0.293772025 0.503907975 0.282887993 0.419367994 0.500188999 0.282873004 0.544657016 0.496697997 0.282599995 0.673668994 0.496338001 0.345380992 0.356572015 0.501506990 0.345465976 0.482145018 0.497609993 0.344359997 0.607717965 0.495004001 0.368970992 0.733003003 0.498582004 0.407905016 0.293785981 0.502746997 0.407880987 0.419346978 0.499202023 0.407891978 0.545206022 0.495611018 0.407819985 0.667893998 0.493617009 0.470388998 0.356588004 0.500720023 0.470290977 0.482169962 0.497370976 0.471397003 0.607860986 0.494302011 0.434635990 0.732994047 0.498192997 0.532895012 0.293791009 0.502303006 0.532872029 0.419405027 0.499341985 0.532856993 0.544750971 0.496132994 0.532784999 0.674005969 0.494156987 0.595359961 0.356591988 0.501125988 0.595452034 0.482182984 0.498352004 0.594364994 0.607808019 0.495618990 0.620325974 0.733210968 0.489010998 0.657877965 0.293797986 0.502868008 0.657855981 0.419362005 0.500520996 0.657871018 0.545222999 0.497334974 0.657971990 0.667893998 0.495202997 0.720354952 0.356588004 0.502453977 0.720269017 0.482163039 0.499599003 0.721403023 0.607801975 0.496210979 0.685937988 0.732720973 0.488941017 0.782863012 0.293794003 0.504086028 0.782845977 0.419385000 0.501882014 0.782870007 0.544710972 0.498017982 0.783070047 0.673856959 0.494246994 0.845341950 0.356577015 0.503883014 0.845433025 0.482136996 0.500417006 0.844458994 0.607712965 0.495989996 0.877023968 0.733362011 0.496476001 0.907851961 0.293789003 0.505254978 0.907849011 0.419327995 0.502743011 0.907884984 0.545140967 0.498414993 0.907981958 0.667823010 0.494146990 0.970368062 0.356563993 0.504623000 0.970266995 0.482109029 0.500683008 0.971424031 0.607699998 0.496726976 0.940218988 0.733156958 0.497082005 0.095372998 0.232954982 0.505934000 0.220403012 0.232958004 0.505505985 0.345425007 0.232968993 0.504809974 0.470424020 0.232971987 0.504216024 0.595403024 0.232980998 0.504051037 0.720377983 0.232983004 0.504442986 0.845352038 0.232975009 0.505199013 0.970351027 0.232963004 0.505815995 0.469137985 0.762740007 0.500916014 0.721299005 0.762174024 0.485051992 0.080385997 0.813360973 0.467384005 0.123088007 0.826611003 0.469862026 0.091646000 0.786297953 0.480356006 IM27 (10O) E+ZPE = -1177.72839 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O 64 64 10 Direct 0.022934999 0.250232992 0.501966010 0.022908000 0.375912010 0.498894988 0.022910001 0.501285042 0.497516981 0.023027999 0.628541983 0.496094998 0.085417005 0.313138998 0.500736000 0.085449004 0.438662000 0.499190982 0.084912003 0.564203959 0.498044019 0.089355999 0.689880037 0.495224004 0.147927996 0.250230987 0.502406015 0.147908000 0.375876983 0.500649979 0.147899006 0.501577017 0.499807015 0.147939999 0.625443993 0.498005992 0.210430001 0.313136003 0.501878977 0.210355010 0.438652001 0.501107986 0.210923012 0.564150993 0.500092032 0.206631996 0.689850972 0.496890001 0.272929019 0.250225987 0.502743011 0.272920002 0.375894016 0.502008023 0.272911985 0.501243998 0.501192995 0.272882007 0.628335007 0.499712990 0.335424993 0.313125014 0.502689007 0.335467984 0.438638979 0.501743982 0.334905002 0.564158026 0.500846982 0.338961980 0.689828005 0.498636989 0.397933980 0.250222003 0.502857030 0.397926010 0.375865994 0.502331004 0.397922013 0.501551962 0.500798989 0.397880996 0.625464047 0.500756026 0.460435996 0.313127981 0.502732982 0.460385986 0.438643979 0.500921012 0.460900981 0.564143026 0.499356000 0.456195990 0.690128002 0.499062979 0.522943009 0.250216014 0.502628043 0.522935967 0.375901021 0.501470039 0.522928020 0.501258009 0.498751008 0.522804970 0.628290997 0.497842999 0.585435985 0.313123998 0.501913018 0.585473004 0.438654006 0.499092022 0.584909999 0.564189948 0.496191997 0.589192973 0.688745983 0.498736993 0.647946994 0.250222003 0.502133021 0.647924011 0.375875005 0.499885000 0.647908975 0.501598006 0.496343000 0.647986012 0.625476025 0.493666996 0.710439018 0.313134025 0.500599012 0.710368975 0.438672000 0.497259994 0.710941974 0.564230003 0.494310996 0.706731992 0.691025026 0.497437003 0.772940987 0.250225987 0.501716964 0.772916957 0.375910993 0.498337008 0.772918004 0.501297020 0.495301989 0.772921049 0.628524016 0.494258985 0.835425017 0.313134987 0.499608019 0.835449950 0.438672000 0.496523994 0.834915019 0.564252036 0.494680989 0.839538975 0.688937025 0.494363987 0.897939976 0.250232992 0.501656000 0.897909998 0.375887010 0.497854008 0.897896960 0.501619983 0.495822985 0.898079966 0.625491959 0.495409016 0.960429049 0.313138998 0.499707992 0.960357008 0.438672989 0.497233989 0.960963029 0.564243025 0.496042007 0.957277035 0.690779973 0.494010002 0.022924001 0.292142976 0.500679022 0.022901000 0.417742022 0.498317994 0.022912000 0.543050989 0.497128005 0.023221999 0.672085000 0.494974990 0.085399000 0.354936015 0.499994021 0.085484995 0.480494980 0.498851012 0.084434998 0.606073037 0.497420014 0.116595002 0.731694006 0.494161986 0.147924999 0.292145998 0.501641985 0.147899006 0.417689001 0.500415993 0.147916005 0.543501039 0.499457016 0.148047002 0.666120995 0.496881997 0.210421983 0.354930988 0.501555964 0.210324009 0.480487013 0.500927973 0.211446000 0.606019026 0.499491975 0.179943990 0.731594007 0.495078000 0.272927996 0.292138992 0.502472991 0.272915982 0.417726995 0.501806971 0.272942010 0.543012967 0.500957015 0.272902991 0.672028022 0.498430021 0.335420996 0.354923021 0.502551988 0.335514997 0.480478991 0.501426981 0.334461978 0.606050015 0.500727996 0.365531004 0.731505986 0.495393989 0.397933005 0.292138003 0.502923025 0.397938025 0.417683012 0.501833989 0.397939000 0.543497962 0.500573988 0.397915994 0.666194950 0.500949011 0.460445989 0.354930027 0.502405003 0.460365002 0.480493002 0.500257018 0.461403032 0.606066004 0.499509977 0.428834014 0.731769994 0.495446000 0.522938013 0.292133003 0.502637977 0.522938013 0.417737984 0.500583004 0.522941010 0.543061977 0.498032978 0.522777990 0.672209009 0.498797008 0.585425040 0.354929010 0.501246999 0.585509025 0.480511023 0.497974988 0.584411992 0.606156992 0.495507976 0.620019014 0.730947035 0.506203009 0.647942997 0.292138992 0.501652014 0.647923012 0.417699989 0.498708994 0.647907024 0.543568016 0.495240012 0.647836981 0.666257971 0.493916990 0.710429025 0.354934999 0.499599003 0.710322962 0.480528990 0.496032009 0.711413048 0.606149025 0.493580026 0.685585967 0.731430986 0.505129981 0.772931993 0.292138992 0.500535011 0.772903967 0.417751005 0.497182009 0.772916957 0.543097966 0.494486011 0.773032014 0.672331975 0.495128998 0.835407030 0.354936015 0.498367981 0.835474027 0.480524979 0.495687009 0.834401024 0.606212980 0.494621986 0.871141053 0.731314999 0.490888013 0.897930935 0.292145009 0.500114019 0.897896960 0.417704989 0.496955015 0.897884018 0.543579994 0.495360992 0.897997932 0.666248960 0.495357005 0.960418010 0.354936977 0.498546982 0.960303049 0.480517012 0.496689993 0.961467032 0.606105015 0.495781983 0.936767960 0.731363020 0.491237000 0.085430001 0.231322993 0.502676004 0.210430001 0.231321015 0.502852981 0.335433986 0.231317993 0.502874019 0.460440993 0.231318982 0.502735988 0.585448023 0.231317993 0.502449990 0.710443967 0.231317993 0.502241029 0.835439958 0.231322993 0.502282979 0.960439042 0.231327993 0.502457014 0.836551028 0.761039970 0.487298020 0.584730990 0.760306021 0.513835023 IM28 E+ZPE = -1187.48110 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O 64 64 12 Direct 0.032526000 0.251723004 0.486676988 0.032545001 0.377368973 0.494866001 0.032561001 0.502702005 0.503522986 0.032673999 0.629900980 0.513153976 0.095037994 0.314599010 0.491358011 0.095092994 0.440080997 0.500217978 0.094548998 0.565574000 0.509334014 0.099004997 0.691204035 0.518320023 0.157541004 0.251710010 0.487128003 0.157543002 0.377308012 0.496435000 0.157541004 0.502953981 0.505609976 0.157590003 0.626770023 0.514448999 0.220052013 0.314582994 0.492060001 0.219997007 0.440048003 0.501297997 0.220559989 0.565482957 0.510902001 0.216277015 0.691136014 0.519444998 0.282562999 0.251706988 0.487257999 0.282546987 0.377321996 0.496581004 0.282552983 0.502612006 0.505917011 0.282521982 0.629614994 0.516179030 0.345066015 0.314592005 0.491708009 0.345090996 0.440048003 0.500455033 0.344556992 0.565482957 0.510839992 0.348592010 0.691062992 0.520191027 0.407575026 0.251718004 0.486995002 0.407564034 0.377321996 0.495245011 0.407545001 0.502945025 0.504189006 0.407532010 0.626742001 0.516552977 0.470078993 0.314617004 0.490527986 0.470005001 0.440095997 0.498088975 0.470537030 0.565517023 0.508201003 0.465812007 0.691407000 0.519743018 0.532574015 0.251730999 0.486505991 0.532567020 0.377394000 0.493160996 0.532545988 0.502712005 0.500915001 0.532423033 0.629639994 0.512462014 0.595067038 0.314644010 0.489237012 0.595102011 0.440158002 0.495514019 0.594546952 0.565633011 0.504208969 0.598806991 0.690023992 0.518786002 0.657561013 0.251744982 0.486099014 0.657562963 0.377402984 0.491586998 0.657561013 0.503092990 0.498465011 0.657625012 0.626911011 0.507542007 0.720055987 0.314657993 0.488580990 0.720027008 0.440193001 0.494473008 0.720597960 0.565702955 0.502677966 0.716344012 0.692326002 0.518276997 0.782544013 0.251747015 0.485965981 0.782558955 0.377436994 0.491473991 0.782589027 0.502797004 0.498628004 0.782569994 0.629935046 0.509374035 0.845039035 0.314654999 0.488913999 0.845128016 0.440178990 0.495514019 0.844579951 0.565701032 0.504378985 0.849165936 0.690288000 0.516198993 0.907528965 0.251740010 0.486198006 0.907551995 0.377382984 0.492817008 0.907579974 0.503082990 0.500822021 0.907717014 0.626871011 0.511452007 0.970038975 0.314630988 0.490052990 0.970016992 0.440136985 0.497844992 0.970617018 0.565652021 0.506968020 0.966908945 0.692117982 0.516967009 0.032530999 0.293624005 0.489373999 0.032542999 0.419187996 0.497700981 0.032558003 0.544450974 0.506599007 0.032868002 0.673426964 0.516350976 0.095032998 0.356383006 0.494340987 0.095123002 0.481900020 0.503257996 0.094083003 0.607424012 0.512385010 0.126270998 0.732999981 0.522037038 0.157545001 0.293603977 0.490295993 0.157542003 0.419100992 0.499535001 0.157548998 0.544859981 0.508797991 0.157693996 0.667439992 0.517010984 0.220051014 0.356361990 0.495242005 0.219968005 0.481866010 0.504495029 0.221086998 0.607328024 0.514064010 0.189614002 0.732864049 0.522648990 0.282564998 0.293599994 0.490489990 0.282550009 0.419133986 0.499636999 0.282585006 0.544355975 0.509414024 0.282533997 0.673289987 0.518873984 0.345055998 0.356371990 0.494677983 0.345142981 0.481864031 0.503651970 0.344110994 0.607340991 0.514926020 0.375077002 0.732774984 0.519021982 0.407579974 0.293619994 0.489827008 0.407561988 0.419125991 0.497994982 0.407581021 0.544858992 0.507944998 0.407562987 0.667433014 0.520772987 0.470083989 0.356406989 0.492998983 0.469984017 0.481927987 0.500976978 0.471032991 0.607397034 0.512640003 0.438367997 0.733073992 0.518630982 0.532576965 0.293639994 0.488728987 0.532563975 0.419223985 0.495419994 0.532571017 0.544489985 0.504208019 0.532386013 0.673511963 0.517417012 0.595062993 0.356446000 0.491166006 0.595138032 0.482007986 0.497910005 0.594039999 0.607577032 0.507599998 0.629588019 0.732020980 0.530886977 0.657561013 0.293659004 0.487860998 0.657566009 0.419223023 0.493532982 0.657556016 0.545052012 0.501217007 0.657466988 0.667659990 0.511622024 0.720063981 0.356463994 0.490303997 0.719987990 0.482041997 0.496755007 0.721063991 0.607599010 0.505891987 0.695156970 0.732534986 0.530219977 0.782544965 0.293660021 0.487685002 0.782569994 0.419274973 0.493518998 0.782577988 0.544580973 0.501495000 0.782661972 0.673686961 0.514629013 0.845037988 0.356453005 0.490864001 0.845153996 0.482021008 0.498077997 0.844049017 0.607629999 0.508207963 0.880815026 0.732697017 0.517417012 0.907531059 0.293651999 0.488303977 0.907561036 0.419196980 0.495232989 0.907549997 0.545021023 0.503933000 0.907624988 0.667593013 0.515407976 0.970048016 0.356421000 0.492521994 0.969967030 0.481963976 0.500674023 0.971113026 0.607490000 0.510492968 0.946443932 0.732713006 0.518249979 0.095030000 0.232821989 0.485588016 0.220053013 0.232813994 0.485774009 0.345075008 0.232813005 0.485783025 0.470079992 0.232820011 0.485603012 0.595071986 0.232830011 0.485383990 0.720049991 0.232837016 0.485215998 0.845031041 0.232838994 0.485175028 0.970018991 0.232831000 0.485329005 0.846282006 0.762479021 0.516776017 0.594237042 0.761183045 0.541493995 0.317447017 0.827171052 0.514612973 0.257371988 0.830465029 0.498115993 TS28 E+ZPE = -1187.29300 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 B N O 64 64 12 Direct 0.022856001 0.250346013 0.502080029 0.022885000 0.376038987 0.499114990 0.023014000 0.501435974 0.493561012 0.023180001 0.628557972 0.489775977 0.085353998 0.313255013 0.501200018 0.085472998 0.438760021 0.497352975 0.085125997 0.564396045 0.490395997 0.089507998 0.689648996 0.495492000 0.147856990 0.250342991 0.502419999 0.147900006 0.375984015 0.500509037 0.147931993 0.501622950 0.495959023 0.148359993 0.625868988 0.484517013 0.210376993 0.313241002 0.502022988 0.210398001 0.438744005 0.500190011 0.210809002 0.564115993 0.496630009 0.207200997 0.689616963 0.500041001 0.272864996 0.250333019 0.502753958 0.272915006 0.375988987 0.501961992 0.272936990 0.501326964 0.501797986 0.272736997 0.627600015 0.502235999 0.335393992 0.313235013 0.502417025 0.335492014 0.438728978 0.502870033 0.335016014 0.564098026 0.506394032 0.337839989 0.688136978 0.499372989 0.397868981 0.250329997 0.502750984 0.397938025 0.375963987 0.502273014 0.397980992 0.501604984 0.505231978 0.397830986 0.625696023 0.513288021 0.460421008 0.313236002 0.501853003 0.460430001 0.438742000 0.502806000 0.460879996 0.564324013 0.506932966 0.455870996 0.690396021 0.495020009 0.522875012 0.250329997 0.502349986 0.522939964 0.376013987 0.501016018 0.522939964 0.501413008 0.503005028 0.522691008 0.628489017 0.502273014 0.585394016 0.313250013 0.500767004 0.585484044 0.438800983 0.500397992 0.584878023 0.564347969 0.500619007 0.588906997 0.688754994 0.495395982 0.647869005 0.250347991 0.501887012 0.647908975 0.376013987 0.499422026 0.647920014 0.501747015 0.498764992 0.647877998 0.625567013 0.494161986 0.710387009 0.313263007 0.500051030 0.710376969 0.438814993 0.497869004 0.710924986 0.564360002 0.495626994 0.706551033 0.691124036 0.495173986 0.772863997 0.250354996 0.501739964 0.772906013 0.376045992 0.498442992 0.772926997 0.501435974 0.495546004 0.772912008 0.628635993 0.493675000 0.835375054 0.313268007 0.499995001 0.835468032 0.438818015 0.496349011 0.834941951 0.564365056 0.493231008 0.839571046 0.689020980 0.494639007 0.897860987 0.250360985 0.501858001 0.897900006 0.376027998 0.498355010 0.897943973 0.501748993 0.493773011 0.898164949 0.625573002 0.493492012 0.960374995 0.313270013 0.500445004 0.960392981 0.438821999 0.496134987 0.961046014 0.564335991 0.491304006 0.957411030 0.690805028 0.495198979 0.022856999 0.292266024 0.501230010 0.022907000 0.417867982 0.497476992 0.023082000 0.543223954 0.491452984 0.023418001 0.672015000 0.493898989 0.085371004 0.355058020 0.500374011 0.085522003 0.480585968 0.495229983 0.084821000 0.606329957 0.486745008 0.114755003 0.730310998 0.521201002 0.147861998 0.292263002 0.501896978 0.147926997 0.417798010 0.499351001 0.147931993 0.543527028 0.493453004 0.148688009 0.666820987 0.480239993 0.210403997 0.355035987 0.501618036 0.210368999 0.480578990 0.499242993 0.211255000 0.605934961 0.493802022 0.177204999 0.728973979 0.529343003 0.272881008 0.292250008 0.502475964 0.272942985 0.417820016 0.501835001 0.272919003 0.543104010 0.502090975 0.272546997 0.670851001 0.502372037 0.335417974 0.355031015 0.502337996 0.335534006 0.480568990 0.503811008 0.334574013 0.605943972 0.509315000 0.368235996 0.726810979 0.467477998 0.397901005 0.292250008 0.502408040 0.397968002 0.417784000 0.502843015 0.398018988 0.543529995 0.507346998 0.397691995 0.666670989 0.513783992 0.460451984 0.355037992 0.501671028 0.460420008 0.480588990 0.504136014 0.461288975 0.606291002 0.508885024 0.432795991 0.729306997 0.467070990 0.522907036 0.292246986 0.501583995 0.522968989 0.417852021 0.501379019 0.522909986 0.543232965 0.503822018 0.522594985 0.672243020 0.497384011 0.585416951 0.355055987 0.500209974 0.585515972 0.480668000 0.500749003 0.584291986 0.606300013 0.498979015 0.619638015 0.731002969 0.502556986 0.647886992 0.292265008 0.500719011 0.647925962 0.417843999 0.499098001 0.647882995 0.543719004 0.498209005 0.647727016 0.666315004 0.491573995 0.710407042 0.355069998 0.499157985 0.710329005 0.480676022 0.497243986 0.711383975 0.606262980 0.494102002 0.685217006 0.731549007 0.501847973 0.772876035 0.292270997 0.500451996 0.772916005 0.417892982 0.497397994 0.772919003 0.543229998 0.494608002 0.773011029 0.672456040 0.494271987 0.835390947 0.355073981 0.498869994 0.835505052 0.480668989 0.495000015 0.834444991 0.606324023 0.493251002 0.871384965 0.731415987 0.492544994 0.897872978 0.292278002 0.500711988 0.897917992 0.417853999 0.496834004 0.897945971 0.543699993 0.492502000 0.898075017 0.666315993 0.495595990 0.960390983 0.355072003 0.499343978 0.960380990 0.480670967 0.494239971 0.961587988 0.606189025 0.491100993 0.937034046 0.731404998 0.493274002 0.085354998 0.231435986 0.502528007 0.210357984 0.231427003 0.502806000 0.335370010 0.231419998 0.502953997 0.460378992 0.231427003 0.502870033 0.585380027 0.231434997 0.502559011 0.710364978 0.231452992 0.502349006 0.835364015 0.231461014 0.502349986 0.960353011 0.231447003 0.502407028 0.836935025 0.761193979 0.489553001 0.261828998 0.749457011 0.490101015 0.584274999 0.760321021 0.510442032 0.330445994 0.755462994 0.439682987 C3H8 molecule E+ZPE = -54.27843 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 H C 8 3 Direct 0.934651169 0.813067735 0.559743658 0.818291788 0.838608847 0.546067610 0.840263954 0.879974743 0.609151394 0.875874736 0.872686411 0.502601753 0.017953479 0.845137077 0.659260708 0.996248722 0.876572855 0.570733293 0.961859023 0.883965472 0.677950503 0.899974733 0.820695404 0.665660340 0.917723690 0.835780579 0.605709556 0.859849818 0.857868486 0.563630120 0.976678942 0.861672458 0.629801219 O2 molecule E+ZPE = -9.34683 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 O 2 Direct 0.270345460 0.753191808 0.479518673 0.324684558 0.757858134 0.442511323 C3H6 molecule E+ZPE = -46.56043 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 H C 6 3 Direct 0.750351141 0.864783525 0.578013441 0.863637925 0.838967360 0.522622510 0.863934464 0.875307868 0.438933890 0.870653800 0.887825542 0.553438810 0.676806560 0.881050721 0.454943409 0.749814163 0.886070890 0.379335350 0.771844286 0.870872693 0.512580558 0.846184175 0.868213380 0.505991864 0.730783645 0.879778097 0.445800165 H2O molecule E+ZPE = -13.65064 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 34.7140998840 0.0000000000 0.0000000000 0.0000000000 15.0721998215 O H 1 2 Direct 0.245814881 0.724484904 0.419714778 0.289850812 0.734947269 0.432194510 0.217404311 0.747017860 0.413030731 C3H7 radical E+ZPE = -49.28 eV 1.0 20.0422000885 0.0000000000 0.0000000000 0.0000000000 35.0000000000 0.0000000000 0.0000000000 0.0000000000 15.0000000000 H C 7 3 Direct 0.415921234 0.549724470 0.534209379 0.421961793 0.556507492 0.370552667 0.464068745 0.599494171 0.398137728 0.510932504 0.557998548 0.374630578 0.518398945 0.548230362 0.625382932 0.569070512 0.553307343 0.528243319 0.531079994 0.593828964 0.576535670 0.463528055 0.557145800 0.503324572 0.464834884 0.568013491 0.407572397 0.522823527 0.563139398 0.561130651 NO molecule E+ZPE = -12.13 eV 1.00000000000000 20.0422000884999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 34.7140998839999995 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.0721998214999999 N O 1 1 Direct 0.1228198913309192 0.7333676986779997 0.5486026647547830 0.0938901076690833 0.7607023073220015 0.5730472842452188 N2O molecule E+ZPE = -21.09 eV 1.00000000000000 20.0422000884999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 34.7140998839999995 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.0721998214999999 N O 2 1 Direct 0.3921045636028233 0.7875684579799869 0.5105618312732034 0.4429200841547661 0.7724720295455126 0.5132854094107007 0.3389153752424108 0.8033695354745005 0.5077127473160936 N2 molecule E+ZPE = -16.44 eV 1.00000000000000 20.0422000884999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 34.7140998839999995 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.0721998214999999 N 2 Direct 0.1307720805234383 0.7797906962384547 0.5191661911361920 0.1865179234765619 0.7799492977615499 0.5195538208638069 OOH radical E+ZPE = -12.88 eV 1.00000000000000 20.0422000884999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 34.7140998839999995 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.0721998214999999 O H 2 1 Direct 0.2656930010504726 0.8208331921420247 0.5311145086542897 0.3302786991649618 0.8110443062281584 0.5216110365287356 0.2403182857845628 0.7992425466298171 0.5043044918169790 Atomic coordinates of relaxed structures involved in B loss from BNNR12O: B2O3 bulk unit cell E+ZPE = -120.68 eV 1.00000000000000 4.3944001197814941 0.0000000000000000 0.0000000000000000 -2.1972000603195361 3.8056621378765922 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.6466999053955078 B O 6 9 Selective dynamics Direct 0.5989367161477374 0.8219824307581413 0.1090097092203146 T T T 0.4010618873921577 0.2230672530634729 0.2243314785233730 T T T 0.1779986960423137 0.7769378330647664 0.4423502861008349 T T T 0.7769409438010915 0.1779976258636274 0.5576502207146462 T T T 0.2230683739969520 0.4010595320681190 0.7756704944028769 T T T 0.8219827780289488 0.5989338253981988 0.8909924457244845 T T T 0.8289064811397665 0.8289066518786665 0.0000010571132590 T T T 0.5932221292389064 0.1312345403420593 0.1289395963697120 T T T 0.4068027544938578 0.5380307922753812 0.2043988738590747 T T T 0.1710623055313159 -0.0000025823162706 0.3333319372564778 T T T 0.8687467986412962 0.4620068953960754 0.4623006043884464 T T T 0.4620118233125677 0.8687472220525131 0.5376997480956126 T T T -0.0000023418128987 0.1710623456318590 0.6666692878665637 T T T 0.5380349085184314 0.4068044317961487 0.7956016832668046 T T T 0.1312357455275523 0.5932212027272452 0.8710625770975154 T T T BO (one dimentional) E+ZPE = -104.93 eV 1.00000000000000 20.0422000884999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 34.7140998839999995 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.0721998214999999 B O 8 8 Direct 0.0213562207302829 0.2493087639723583 0.5044955028476821 0.1463503321680832 0.2493254007206929 0.5048806272689745 0.2713416922017515 0.2493286131074299 0.5053641594537410 0.3963277534490430 0.2493159578662443 0.5055721972825324 0.5213267238709918 0.2492991924876833 0.5053741622611554 0.6463295957672273 0.2492796509892656 0.5048998760320771 0.7713478436024701 0.2492809221816685 0.5045146196823680 0.8963600261787761 0.2492876377647946 0.5043466592038186 0.0838621390469712 0.2312518498198415 0.5052191368758585 0.2088455298482259 0.2312622454419895 0.5054607669200166 0.3338278886743069 0.2312521977615347 0.5056434922302699 0.4588157736758376 0.2312424831311048 0.5056524914585552 0.5838203244692224 0.2312219355737497 0.5054520230112303 0.7088426428740249 0.2312196852965940 0.5052191851986976 0.8338580424606690 0.2312208090287982 0.5050584356601391 0.9588675659821178 0.2312327098562363 0.5050766046128956 12O-B2O3 E+ZPE = -1040.48 eV 1.00000000000000 20.0422000884999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 34.7140998839999995 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.0721998214999999 B N O 56 64 4 Direct 0.3313577525469808 0.6911067602181410 0.4792202887198159 0.4488944269588368 0.6932027207677511 0.4786589287631186 0.6400602197684259 0.6277061326156750 0.4831167893839952 0.5813354559647124 0.6910259954610123 0.4792179005078046 0.1988674850099642 0.6932617557686475 0.4792176532002675 0.0813225448069853 0.6910994007949082 0.4786426940020178 0.6988552607869846 0.6931714478696986 0.4784194145381423 0.8312977451349362 0.6910114519004087 0.4780730137970901 0.7649322200476760 0.6306491727057655 0.4822661212472683 0.9488239804989740 0.6932099148418174 0.4779898233807463 0.1400467641659504 0.6278007078789161 0.4846923744286454 0.8900519996213845 0.6277369122434754 0.4836622844887188 0.0149300682966470 0.6307186296134056 0.4836062478877236 0.7029833001189548 0.5664516734251837 0.4859869702191036 0.5149494806238596 0.6307202383582625 0.4858341990836208 0.8269631831103808 0.5664646095984990 0.4849970348333461 0.2649408013185361 0.6307952481931013 0.4869824616630709 0.9529754914970101 0.5664915448504527 0.4868617563543622 0.5769632913901591 0.5665323290884612 0.4899964155459909 0.0769491825320859 0.5665786234250947 0.4905489889063160 0.7649602137666595 0.5035316613680563 0.4858493970589640 0.8899642214352180 0.5038550663806258 0.4866111984554026 0.6399516996378282 0.5039151600134876 0.4911855354687832 0.2029669923655669 0.5666616010218299 0.4945894144073810 0.0149598039722535 0.5036403963970029 0.4926206731057832 0.8275065306938499 0.4408843754850487 0.4828294547249235 0.3900630155907354 0.6278712712009379 0.4887416531382120 0.7023226835489781 0.4409721788405374 0.4872845156150595 0.9524915988683288 0.4409854541738881 0.4890863945605444 0.4529885924702066 0.5666357876583975 0.4948660568693529 0.1399461937381290 0.5041091251345754 0.5006466383553300 0.7646330717594315 0.3781453466929165 0.4766376879262001 0.5149863881557727 0.5037580521284752 0.4996725625875592 0.8903471350978425 0.3781159916479052 0.4779953437649407 0.3269615857755927 0.5667081345379834 0.4967658856586098 0.5774877213085067 0.4411442697262083 0.5002745622399736 0.0774864617786162 0.4411862066076999 0.5023295448468000 0.8275761890978736 0.3148418003849961 0.4625673544760407 0.6397058398968066 0.3783174633685240 0.4924453974917400 0.0151686378014470 0.3783646911089713 0.4954223581590400 0.7005239688260899 0.3147419119730094 0.4711987992848034 0.9544842010810912 0.3147226926057080 0.4739458016070072 0.2649646531006943 0.5039242734119094 0.5064131508978089 0.0775195903519963 0.3152236457204176 0.5132614451299903 0.5774045632392685 0.3151653914971728 0.5095089410034371 0.1397874961717609 0.3787734450214758 0.5199311654931140 0.2023470120692319 0.4414630096137708 0.5151638367605091 0.5151288831372406 0.3787347130252713 0.5174571829772415 0.3899940993718745 0.5042148598261659 0.5060718707574945 0.4525220622175354 0.4414266501270170 0.5140685877239868 0.2005787970334210 0.3160200322609381 0.5515978491651520 0.4544654022300172 0.3159229631223061 0.5492878966742089 0.3275779832136261 0.3164186823145106 0.5606658269491225 0.2646719256075037 0.3791301861745866 0.5361510054695958 0.3275432744739599 0.4415361398443083 0.5201764868130373 0.3903631898926339 0.3790629901375793 0.5352883974419751 0.3626503374543493 0.7333975362845240 0.4703275149839728 0.4282742974111844 0.7335658777047371 0.4703479016082459 0.6400055449677278 0.6684424280885387 0.4798734437316995 0.8624576761348761 0.7333700905588055 0.4714346489148125 0.9280876050087074 0.7336290138752912 0.4716750279071272 0.1399999739325739 0.6685175104055187 0.4797653493570932 0.1125725681789622 0.7335739751206812 0.4773130541788760 0.7650771758203447 0.6743778350527868 0.4792961840198378 0.5151070914462168 0.6744195865316882 0.4811030058338555 0.2651122641053632 0.6744857719905967 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34.7140998839999995 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.0721998214999999 H C 8 3 Direct 0.9344134494529629 0.8133566362785397 0.5599642487604299 0.8178068641523132 0.8389231421370177 0.5455382594460834 0.8401731871966656 0.8799980654928449 0.6082801942013472 0.8759851687080599 0.8725611502624094 0.5026062477561095 0.0169494154031543 0.8458653454409442 0.6594082729640897 0.9950593711752292 0.8767519422773283 0.5707352657177066 0.9599941247150277 0.8841722273138831 0.6768748431178870 0.8991953301629489 0.8210296010757552 0.6650492280799970 0.9171299442775978 0.8359055808898921 0.6054495240369554 0.8594697730462617 0.8579346842574305 0.5631175021962739 0.9756235187097647 0.8620115565739536 0.6295463627231207 O2 molecule E+ZPE = -11.86 eV 1.00000000000000 19.9165000885000012 0.0000000000000000 0.0000000000000000 0.0000000000000000 34.7140998839999995 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.0721998214999999 O 2 Direct 0.3132380951563819 0.8412382739318209 0.4818638513541124 0.2516945382961678 0.8407668096269711 0.4795648533593998 C3H6 molecule E+ZPE = -48.89 eV 1.00000000000000 19.9165000885000012 0.0000000000000000 0.0000000000000000 0.0000000000000000 34.7140998839999995 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.0721998214999999 H C 6 3 Direct 0.8160234222436725 0.8501569694176618 0.5273851583599997 0.8397506096961124 0.9177343596434414 0.4683084464358894 0.7520867608559988 0.9264502568565773 0.4628193201905285 0.7928327220868620 0.9207259139979013 0.5665891016285561 0.7203455850914322 0.8205382442568329 0.4553576972478933 0.6884297530565153 0.8684846936796541 0.4220926754905106 0.7788163617647327 0.8681943380233117 0.4945775505650816 0.7911592542076266 0.9104753783840187 0.4979011540089776 0.7267055309970448 0.8515398587405995 0.4554489900725613 H2O molecule E+ZPE = -14.77 eV 1.00000000000000 19.9165000885000012 0.0000000000000000 0.0000000000000000 0.0000000000000000 34.7140998839999995 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.0721998214999999 O H 1 2 Direct 0.8337152645730488 0.8161097564613149 0.4634337043564931 0.8778612809468911 0.8270963472665599 0.4699487503074650 0.8391034444800591 0.7891739282721298 0.4770475363360427 IM0 (14O) E+ZPE = -1330.55 eV 1.00000000000000 19.9165000885000012 0.0000000000000000 0.0000000000000000 0.0000000000000000 34.7140998839999995 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.0721998214999999 B N O 64 64 14 Direct 0.0213722112556141 0.2513858072151571 0.5042567443792351 0.0214089064574685 0.3763093252865117 0.4996088411729646 0.0214694660214103 0.5008119972347975 0.4948120279581210 0.0209818146159104 0.6267276260107120 0.4910431711164923 0.0838724718652393 0.3139244017440792 0.5024655370556453 0.0839765339704758 0.4386871328951890 0.4980514273957387 0.0833974781902195 0.5633717315451555 0.4919780220506731 0.0863825743136735 0.6873334721114880 0.4917552706302972 0.1463650667234785 0.2513899613956166 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