   89
8 (closed) in vacuum (scf done: -4008.303538)
 C     3.363370    -0.004980     1.376076
 C     2.168676     0.362382     0.772884
 C     2.085223     0.416342    -0.635663
 C     3.192176     0.070390    -1.399455
 C     4.391670    -0.313570    -0.787331
 C     4.479463    -0.345125     0.601188
 O     1.074182     0.631715     1.463857
Sb    -0.482817     1.362367     0.267849
 C    -1.708910     1.428747     2.024338
 C    -2.803253     2.285172     2.043872
 C    -3.638405     2.323411     3.152683
 C    -3.373304     1.513904     4.247779
 C    -2.264246     0.679041     4.240016
 C    -1.431538     0.635434     3.130677
 O     0.920696     0.735897    -1.170360
Cl     3.023887     0.086563    -3.110153
Cl     5.740145    -0.750219    -1.753321
Cl     5.937374    -0.820216     1.369875
Cl     3.408954    -0.072343     3.091671
 P    -1.086287    -1.416957    -0.022481
 C     0.429904    -2.468445     0.045521
 C     0.446584    -3.733795    -0.813210
 C     1.834162    -4.364799    -0.772515
 C     2.261235    -4.674759     0.655414
 C     2.220068    -3.424696     1.521502
 C     0.848208    -2.760896     1.487405
 C    -1.868694     1.617058    -1.350811
 C    -1.476339     1.939487    -2.684115
 C    -2.638110     1.950275    -3.499309
 C    -3.753721     1.634057    -2.681299
 C    -3.283821     1.431613    -1.355836
Fe    -2.372379     0.120474    -2.614532
 C    -3.006870    -1.771894    -2.202398
 C    -1.678324    -1.552243    -1.718652
 C    -0.869340    -1.214826    -2.851979
 C    -1.692966    -1.228743    -4.003267
 C    -3.010907    -1.565968    -3.603943
 C     0.305946     3.351584     0.343837
 C     1.284282     3.672426     1.281126
 C     1.780177     4.965832     1.358944
 C     1.298995     5.950537     0.508176
 C     0.317850     5.639193    -0.420766
 C    -0.176222     4.344170    -0.502825
 C    -2.349298    -2.156456     1.102115
 C    -3.630137    -1.321427     1.196993
 C    -4.560910    -1.872819     2.268781
 C    -4.896060    -3.334206     2.014986
 C    -3.627937    -4.168078     1.919169
 C    -2.671063    -3.631993     0.859478
 H    -0.458515     2.084099    -3.013086
 H    -2.661327     2.125246    -4.564281
 H    -4.776162     1.532216    -3.012167
 H    -3.889618     1.151126    -0.507740
 H     0.169763    -0.924760    -2.815760
 H    -1.374904    -0.981095    -5.004310
 H    -3.875773    -1.630352    -4.246248
 H    -3.869956    -2.025319    -1.610738
 H    -1.848779    -2.075134     2.077719
 H    -3.388900    -0.282519     1.419341
 H    -4.152730    -1.325180     0.236783
 H    -4.075762    -1.770505     3.246978
 H    -5.470850    -1.267200     2.309580
 H    -5.547075    -3.721579     2.803966
 H    -5.457755    -3.419358     1.075788
 H    -3.868054    -5.212750     1.700480
 H    -3.120011    -4.161536     2.891855
 H    -1.757103    -4.226308     0.866820
 H    -3.113655    -3.752797    -0.134935
 H     1.187845    -1.797898    -0.376379
 H    -0.286631    -4.458090    -0.446950
 H     0.167431    -3.499131    -1.842337
 H     1.844203    -5.272563    -1.382973
 H     2.555942    -3.673261    -1.224832
 H     3.265789    -5.106857     0.666107
 H     1.588195    -5.433566     1.075854
 H     2.490006    -3.659079     2.554831
 H     2.967430    -2.710327     1.160084
 H     0.867194    -1.837168     2.072834
 H     0.114818    -3.429212     1.954848
 H     1.660873     2.911574     1.954706
 H     2.546909     5.203442     2.088004
 H     1.688632     6.960534     0.569978
 H    -0.064270     6.404610    -1.087296
 H    -0.940357     4.115965    -1.237574
 H    -3.015982     2.927786     1.194737
 H    -4.494728     2.988550     3.161333
 H    -4.025562     1.541673     5.113296
 H    -2.043779     0.060930     5.103461
 H    -0.557825    -0.006150     3.130267

   89
8 (opened) in vacuum (scf done: -4008.2900018) 
 C     4.299922    -1.003649    -0.575194
 C     4.637473    -1.270249     0.889342
 C     4.850504    -2.767451     1.114293
 C     5.930335    -3.317377     0.188974
 C     5.621921    -3.019949    -1.272384
 C     5.394068    -1.531573    -1.495627
 P     3.483192    -0.584630     2.186427
 C     1.937200    -1.354835     1.603952
 C     1.405114    -2.538552     2.200778
 C     0.378616    -3.049937     1.367529
 C     0.251831    -2.181948     0.253803
 C     1.197739    -1.135364     0.406488
Fe    -0.091980    -1.164352     1.994681
 C    -0.830378     0.706206     2.382799
 C    -1.835581    -0.124627     1.804778
 C    -2.014531    -1.260161     2.653993
 C    -1.141345    -1.111843     3.757983
 C    -0.415566     0.094708     3.591773
Sb    -2.771733     0.155719    -0.043261
 C    -4.282999     1.637138    -0.151755
 C    -3.977710     2.967412     0.122229
 C    -4.980710     3.922797     0.066659
 C    -6.276016     3.558353    -0.274862
 C    -6.573917     2.234912    -0.561241
 C    -5.578179     1.270140    -0.497010
 O    -1.383954     1.695929    -0.475213
 C    -0.480995     1.314727    -1.352696
 C     0.686806     2.018341    -1.622700
 C     1.643134     1.490790    -2.498780
 C     1.413399     0.271895    -3.133699
 C     0.218474    -0.419020    -2.895486
 C    -0.718067     0.100976    -2.019465
Cl     0.915900     3.529126    -0.845065
 O    -1.844940    -0.543446    -1.708333
Cl    -0.103842    -1.936008    -3.629154
Cl     2.585500    -0.393489    -4.191911
Cl     3.106142     2.343380    -2.769202
 C    -3.964193    -1.628641    -0.097080
 C    -4.931962    -1.781504     0.893618
 C    -5.703271    -2.933361     0.951603
 C    -5.511947    -3.940103     0.016028
 C    -4.551794    -3.791209    -0.973663
 C    -3.777198    -2.639995    -1.033590
 C     3.328060     1.206398     1.699341
 C     4.699688     1.835065     1.448658
 C     4.587438     3.330864     1.177492
 C     3.892555     4.058350     2.318587
 C     2.525552     3.449794     2.592178
 C     2.624962     1.950512     2.836613
 H    -2.674446    -2.093110     2.468064
 H    -1.018381    -1.818256     4.564635
 H     0.351804     0.458281     4.257021
 H    -0.451041     1.617518     1.948216
 H     1.339762    -0.309792    -0.271180
 H    -0.457403    -2.284684    -0.553516
 H    -0.230755    -3.918867     1.565506
 H     1.735386    -2.957089     3.139890
 H     5.588422    -0.770083     1.121575
 H     5.110813    -2.958778     2.160220
 H     3.907718    -3.294814     0.923159
 H     6.893037    -2.861814     0.453890
 H     6.042188    -4.395178     0.343843
 H     4.716477    -3.565472    -1.567177
 H     6.429942    -3.385150    -1.913669
 H     5.124633    -1.335934    -2.537519
 H     6.327027    -0.986298    -1.302741
 H     4.135691     0.061469    -0.759988
 H     3.362455    -1.510547    -0.824586
 H     2.729332     1.300802     0.784954
 H     5.335847     1.671163     2.329493
 H     5.200730     1.353775     0.606575
 H     5.583742     3.750485     1.006806
 H     4.019256     3.480955     0.251475
 H     3.797966     5.124308     2.090288
 H     4.510059     3.983771     3.223033
 H     1.871349     3.631705     1.733755
 H     2.055958     3.933521     3.454807
 H     3.183446     1.769273     3.763842
 H     1.631360     1.530070     2.986540
 H    -2.962369     3.258093     0.359143
 H    -4.745988     4.958574     0.283502
 H    -7.054871     4.310973    -0.322766
 H    -7.582044     1.949293    -0.838752
 H    -5.817938     0.237153    -0.722082
 H    -5.094380    -1.002511     1.633477
 H    -6.452698    -3.042962     1.727347
 H    -6.112973    -4.841380     0.058737
 H    -4.400975    -4.575997    -1.706409
 H    -3.028504    -2.530759    -1.807755

   90
8O (closed) in vacuum (scf done: -4083.544452)
 C     2.859164     1.742591     1.411876
 C     1.639054     1.691728     0.751907
 C     1.601979     1.437491    -0.637350
 C     2.793091     1.243714    -1.323993
 C     4.023483     1.309151    -0.657828
 C     4.056893     1.556704     0.710313
 O     0.485046     1.842554     1.370237
Sb    -1.139586     1.357877     0.176121
 C    -2.228683     0.820309     1.933849
 C    -1.567615     0.359715     3.066364
 C    -2.294052    -0.012828     4.187690
 C    -3.680608     0.068580     4.182348
 C    -4.340493     0.543968     3.059328
 C    -3.613430     0.926378     1.938445
 O     0.415416     1.365145    -1.209442
Cl     2.716633     0.914586    -3.012136
Cl     5.480217     1.057134    -1.530600
Cl     5.554073     1.610352     1.546827
Cl     2.847118     2.008298     3.108039
 O    -0.204854    -0.706155     0.556782
 P     0.009643    -2.080309    -0.031806
 C    -0.826816    -3.322317     1.000878
 C    -0.123859    -3.521353     2.347228
 C    -0.884304    -4.501566     3.231907
 C    -2.328298    -4.072843     3.440018
 C    -3.031283    -3.887962     2.104407
 C    -2.284304    -2.896263     1.224145
 C    -2.360724     0.523678    -1.362957
 C    -3.473773    -0.360863    -1.245663
 C    -4.036219    -0.546446    -2.535176
 C    -3.278774     0.222026    -3.457408
 C    -2.247913     0.879059    -2.738011
Fe    -2.075668    -1.136959    -2.517549
 C    -0.121278    -1.575913    -2.827559
 C    -0.628262    -2.280902    -1.688728
 C    -1.701684    -3.110710    -2.144753
 C    -1.852164    -2.909371    -3.536591
 C    -0.876770    -1.968058    -3.956003
 C    -1.699275     3.404941    -0.075590
 C    -2.812033     3.744044    -0.838618
 C    -3.198065     5.071716    -0.965448
 C    -2.471120     6.068753    -0.332840
 C    -1.361572     5.735397     0.430871
 C    -0.977436     4.408797     0.563129
 C     1.783112    -2.406387    -0.222818
 C     2.646739    -1.941971     0.950213
 C     4.121041    -2.105068     0.604007
 C     4.444487    -3.539511     0.210563
 C     3.572757    -4.002289    -0.949462
 C     2.089766    -3.847161    -0.631868
 H    -3.816994    -0.822871    -0.333318
 H    -4.869478    -1.189157    -2.776488
 H    -3.431028     0.262552    -4.525475
 H    -1.471940     1.503221    -3.154605
 H    -2.304780    -3.766358    -1.537354
 H    -2.604393    -3.366870    -4.160807
 H    -0.762204    -1.575168    -4.954658
 H     0.652002    -0.823017    -2.811914
 H     2.032690    -1.755808    -1.074647
 H     2.418821    -0.902108     1.187884
 H     2.422468    -2.530101     1.844771
 H     4.371831    -1.436029    -0.226610
 H     4.735160    -1.786180     1.450323
 H     5.501548    -3.630789    -0.054291
 H     4.279081    -4.199596     1.072122
 H     3.789837    -5.043922    -1.203560
 H     3.808527    -3.404778    -1.838416
 H     1.824347    -4.525458     0.188162
 H     1.484174    -4.138208    -1.495818
 H    -0.798859    -4.266432     0.440313
 H    -0.047188    -2.552221     2.852957
 H     0.894438    -3.884128     2.196562
 H    -0.864928    -5.494692     2.765058
 H    -0.369535    -4.598787     4.192088
 H    -2.858270    -4.805948     4.054779
 H    -2.350164    -3.122691     3.986998
 H    -4.055145    -3.534671     2.257365
 H    -3.103586    -4.856051     1.591973
 H    -2.283974    -1.914039     1.706271
 H    -2.800626    -2.771706     0.271265
 H    -3.384010     2.976473    -1.349052
 H    -4.066193     5.325916    -1.563663
 H    -2.769409     7.106317    -0.434192
 H    -0.790557     6.511723     0.928003
 H    -0.116109     4.151876     1.168269
 H    -0.486530     0.296179     3.064621
 H    -1.774582    -0.368014     5.071166
 H    -4.245689    -0.228975     5.058636
 H    -5.421924     0.623721     3.054746
 H    -4.141315     1.308271     1.069966

   90
8O (opened) in vacuum (scf done: -4083.524017)
 C     0.849706     0.153012     2.055705
 C     0.590690     1.346433     1.360126
 C    -0.575498     2.051088     1.634262
 C    -1.505540     1.548551     2.552434
 C    -1.251870     0.352840     3.221750
 C    -0.060529    -0.341441     2.973542
 O     1.468686     1.704900     0.449293
Sb     2.846103     0.154083     0.019722
 O     1.965779    -0.500802     1.727983
Cl    -0.838244     3.527808     0.803355
Cl    -2.966042     2.402876     2.832144
Cl    -2.392837    -0.282505     4.331231
Cl     0.285222    -1.835365     3.742497
 C     1.850728    -0.175073    -1.789017
 C     0.828296     0.640179    -2.359104
 C     0.374748    -0.005308    -3.536557
 C     1.095550    -1.215598    -3.690961
 C     2.002908    -1.333864    -2.611230
Fe     0.101006    -1.216793    -1.895781
 C    -1.111082    -1.181051    -0.245790
 C    -1.897210    -1.361981    -1.418139
 C    -1.437496    -2.552617    -2.055541
 C    -0.390439    -3.100533    -1.273470
 C    -0.188767    -2.254508    -0.152654
 P    -3.436710    -0.546928    -1.876887
 O    -3.842657    -0.860323    -3.271337
 C    -3.270311     1.246016    -1.548485
 C    -2.625604     1.902214    -2.772205
 C    -2.511519     3.413447    -2.630306
 C    -3.857767     4.049215    -2.319161
 C    -4.483623     3.410095    -1.089002
 C    -4.622776     1.901601    -1.251181
 C    -4.609631    -1.200297    -0.637661
 C    -4.245266    -0.939149     0.823337
 C    -5.344998    -1.441429     1.750422
 C    -5.622919    -2.920633     1.519468
 C    -5.954596    -3.202593     0.059691
 C    -4.864227    -2.689635    -0.872924
 C     4.039177    -1.628541     0.086207
 C     4.974360    -1.809616    -0.930691
 C     5.744827    -2.962410    -0.980119
 C     5.585525    -3.941332    -0.009674
 C     4.658270    -3.763862     1.006327
 C     3.884422    -2.611757     1.057895
 C     4.357541     1.638206     0.038859
 C     4.042872     2.959497    -0.266039
 C     5.046670     3.915604    -0.270996
 C     6.352153     3.561022     0.040920
 C     6.659627     2.246821     0.358141
 C     5.662950     1.280939     0.354499
 H     2.667473    -2.162470    -2.422281
 H     0.943174    -1.945793    -4.470963
 H    -0.419856     0.331971    -4.183675
 H     0.462314     1.563455    -1.938469
 H    -1.204501    -0.363460     0.449569
 H     0.553590    -2.384025     0.620558
 H     0.187028    -3.980823    -1.512576
 H    -1.829175    -2.935897    -2.985316
 H    -5.540454    -0.663911    -0.870801
 H    -5.131746    -2.857955    -1.918818
 H    -3.937068    -3.245396    -0.685896
 H    -6.903170    -2.714126    -0.196751
 H    -6.104265    -4.275242    -0.096690
 H    -4.733550    -3.497320     1.803683
 H    -6.436188    -3.260976     2.167461
 H    -5.057760    -1.261945     2.790256
 H    -6.261366    -0.864879     1.571115
 H    -4.054008     0.121834     1.007987
 H    -3.317715    -1.469411     1.062728
 H    -2.613815     1.371743    -0.677290
 H    -5.311204     1.684764    -2.077423
 H    -5.068121     1.481533    -0.346936
 H    -5.465274     3.849108    -0.886608
 H    -3.858140     3.616857    -0.212213
 H    -3.745989     5.127816    -2.173285
 H    -4.528952     3.914545    -3.176750
 H    -1.807002     3.649471    -1.825733
 H    -2.092850     3.834852    -3.549660
 H    -3.229956     1.650435    -3.649850
 H    -1.641152     1.468691    -2.941258
 H     3.020621     3.243180    -0.480625
 H     4.804955     4.944310    -0.512328
 H     7.131781     4.314335     0.041235
 H     7.676119     1.969379     0.612359
 H     5.910109     0.255071     0.602937
 H     5.111778    -1.052383    -1.697719
 H     6.468608    -3.094432    -1.776410
 H     6.186003    -4.843237    -0.045666
 H     4.532951    -4.526762     1.766457
 H     3.161764    -2.479931     1.853004

   90
8S (closed) in vacuum (scf done: -4406.413684)
 C     3.745370    -2.182200    -1.024912
 C     2.793664    -1.261648    -0.259241
 C     3.475941    -0.560685     0.914619
 C     4.713328     0.185728     0.432541
 C     5.672142    -0.729753    -0.313970
 C     4.974480    -1.406668    -1.485154
 P     1.208236    -2.080370     0.146541
 C     0.531512    -2.422005    -1.484013
 C     0.454136    -1.467727    -2.546991
 C    -0.062254    -2.120455    -3.688053
 C    -0.311897    -3.475769    -3.353177
 C     0.056543    -3.670878    -2.001030
Fe    -1.378518    -2.228234    -2.119438
 C    -2.835956    -0.835210    -2.396309
 C    -2.435086    -0.868902    -1.029218
 C    -2.675913    -2.189582    -0.547749
 C    -3.222454    -2.957332    -1.606027
 C    -3.320073    -2.121610    -2.750299
Sb    -1.823173     0.783298     0.175366
 C    -3.077111     2.305616    -0.624219
 C    -4.308242     1.983944    -1.185230
 C    -5.134764     2.981697    -1.683096
 C    -4.731468     4.307351    -1.626469
 C    -3.504954     4.633443    -1.065634
 C    -2.681130     3.637161    -0.562235
 O    -0.670125     2.101377     1.293978
 C     0.475532     2.422273     0.728603
 C     1.452794     3.165182     1.376916
 C     2.632453     3.519898     0.711937
 C     2.829873     3.116148    -0.604472
 C     1.865494     2.327396    -1.244262
 C     0.692393     1.970622    -0.590615
Cl     1.160637     3.640491     2.999222
 O    -0.246228     1.215719    -1.132903
Cl     2.101921     1.790284    -2.862697
Cl     4.256608     3.567252    -1.446236
Cl     3.825831     4.446410     1.523831
 C    -2.840409     0.265149     1.990572
 C    -2.316294     0.581696     3.237821
 C    -3.026199     0.257824     4.385360
 C    -4.257744    -0.374842     4.292946
 C    -4.783884    -0.684392     3.047767
 C    -4.074910    -0.365998     1.897349
 S     0.107497    -0.997570     1.399074
 C     1.483965    -3.740136     0.880730
 C     2.476537    -3.732967     2.043535
 C     2.673902    -5.139602     2.597925
 C     1.357951    -5.779391     3.013144
 C     0.361690    -5.768606     1.863286
 C     0.155776    -4.355843     1.334289
 H    -2.445829    -2.537168     0.447889
 H    -3.477187    -4.005638    -1.562801
 H    -3.660366    -2.422093    -3.729909
 H    -2.747585     0.015649    -3.054939
 H    -0.026542    -4.599611    -1.460673
 H    -0.743604    -4.224193    -4.000054
 H    -0.278670    -1.648269    -4.634087
 H     0.677354    -0.416938    -2.469067
 H     2.461045    -0.474638    -0.950563
 H     2.772779     0.127282     1.388933
 H     3.768483    -1.288809     1.676832
 H     4.405578     0.997169    -0.233577
 H     5.210346     0.658186     1.284129
 H     6.537172    -0.161841    -0.667567
 H     6.057668    -1.496526     0.370891
 H     5.659972    -2.079825    -2.008339
 H     4.662951    -0.644359    -2.209338
 H     4.064655    -3.007192    -0.377131
 H     3.235177    -2.628172    -1.883768
 H     1.903920    -4.339484     0.061763
 H     2.097865    -3.069650     2.829373
 H     3.440079    -3.332087     1.725644
 H     3.151476    -5.761239     1.829828
 H     3.366439    -5.103904     3.443670
 H     1.526774    -6.800971     3.365331
 H     0.935212    -5.220708     3.856936
 H    -0.598309    -6.182467     2.185070
 H     0.727755    -6.415758     1.055797
 H    -0.258274    -3.723394     2.125866
 H    -0.580683    -4.347621     0.528070
 H    -4.633390     0.950630    -1.245058
 H    -6.093807     2.721419    -2.117120
 H    -5.374611     5.087917    -2.017194
 H    -3.187122     5.668869    -1.016408
 H    -1.732858     3.903169    -0.110695
 H    -1.360363     1.085099     3.311738
 H    -2.613741     0.505368     5.357159
 H    -4.809392    -0.624107     5.192525
 H    -5.747713    -1.174978     2.968377
 H    -4.495418    -0.622363     0.930463

   90
8S (opened) in vacuum (scf done: -4406.411479)
 C     0.400172     2.451045    -1.142781
 C    -0.747612     1.677783    -1.012941
 C    -1.022195     0.693334    -1.977490
 C    -0.142578     0.460827    -3.020501
 C     1.032800     1.215748    -3.126743
 C     1.299861     2.211012    -2.188606
 O    -1.593088     1.778211    -0.010985
Sb    -2.930829     0.136010     0.066633
 C    -4.100237    -1.601004    -0.402023
 C    -4.983258    -2.057854     0.574200
 C    -5.734131    -3.204972     0.361389
 C    -5.607172    -3.901573    -0.831961
 C    -4.731792    -3.448710    -1.807753
 C    -3.977751    -2.301536    -1.597444
 O    -2.119694    -0.041440    -1.787031
Cl    -0.505394    -0.796897    -4.129192
Cl     2.138542     0.896611    -4.396439
Cl     2.741252     3.134382    -2.294255
Cl     0.680664     3.678457     0.020768
 C    -1.849895    -0.616631     1.691177
 C    -1.940678    -1.950296     2.196437
 C    -0.981308    -2.083949     3.228860
 C    -0.289005    -0.854028     3.356266
 C    -0.813949     0.056014     2.404668
Fe    -0.080031    -1.599765     1.450640
 C     1.445055    -2.930718     1.181561
 C     1.899011    -1.608501     0.899110
 C     1.086136    -1.096086    -0.153041
 C     0.154377    -2.098771    -0.524253
 C     0.376122    -3.229629     0.302429
 P     3.461671    -0.951912     1.513836
 C     3.317431     0.877621     1.668793
 C     4.696285     1.540214     1.601529
 C     4.594630     3.048040     1.795560
 C     3.919877     3.396057     3.112882
 C     2.545031     2.751845     3.194106
 C     2.616644     1.246777     2.975309
 C    -4.460395     1.539997     0.485151
 C    -4.149729     2.749796     1.099668
 C    -5.165227     3.648587     1.387271
 C    -6.478882     3.351146     1.050892
 C    -6.782943     2.151410     0.426002
 C    -5.774113     1.240751     0.144550
 S     4.068694    -1.840366     3.142275
 C     4.580179    -1.239546     0.080780
 C     4.765922    -2.731480    -0.190246
 C     5.805057    -2.952473    -1.282715
 C     5.447457    -2.202837    -2.559097
 C     5.233131    -0.720956    -2.286356
 C     4.183706    -0.507958    -1.201793
 H    -2.599630    -2.722839     1.831827
 H    -0.775709    -2.983776     3.788111
 H     0.536420    -0.672109     4.027039
 H    -0.487927     1.066860     2.217334
 H     1.165922    -0.113278    -0.587529
 H    -0.608199    -2.004091    -1.282346
 H    -0.202556    -4.140910     0.294336
 H     1.859241    -3.561250     1.953426
 H     5.539497    -0.843218     0.439471
 H     5.055118    -3.241645     0.731588
 H     3.807852    -3.159731    -0.508796
 H     6.782212    -2.608108    -0.921463
 H     5.907127    -4.022995    -1.484376
 H     4.524720    -2.623991    -2.977822
 H     6.226266    -2.342500    -3.314706
 H     4.923824    -0.201912    -3.197834
 H     6.179991    -0.266499    -1.968341
 H     4.037973     0.561814    -1.030831
 H     3.227518    -0.902078    -1.560376
 H     2.710381     1.219615     0.820115
 H     5.329412     1.108262     2.386014
 H     5.184023     1.332503     0.647110
 H     5.594417     3.489756     1.746934
 H     4.018572     3.477547     0.966452
 H     3.840299     4.481296     3.226318
 H     4.540750     3.035478     3.942448
 H     1.892706     3.199288     2.437680
 H     2.084143     2.952710     4.166261
 H     3.163413     0.776196     3.799073
 H     1.614893     0.821269     2.981855
 H    -3.122552     2.995924     1.335961
 H    -4.926630     4.589448     1.869706
 H    -7.267880     4.060692     1.272976
 H    -7.806332     1.921373     0.152870
 H    -6.018592     0.304114    -0.343509
 H    -5.094634    -1.523556     1.513742
 H    -6.417310    -3.553118     1.127810
 H    -6.192380    -4.798351    -1.001121
 H    -4.631865    -3.990695    -2.741445
 H    -3.295611    -1.954149    -2.362767

   90
8 (closed) in CHCl3 (PCM) (scf done: -4083.555170)
 C     2.928554     1.648106     1.419983
 C     1.705263     1.628419     0.763705
 C     1.662960     1.387194    -0.630033
 C     2.849925     1.167823    -1.316800
 C     4.081909     1.197660    -0.650794
 C     4.121574     1.437299     0.717440
 O     0.557867     1.802797     1.382083
Sb    -1.092087     1.367587     0.177663
 C    -2.202861     0.899539     1.939676
 C    -1.574022     0.381344     3.065554
 C    -2.320604     0.059175     4.189593
 C    -3.696717     0.249544     4.192529
 C    -4.324396     0.778511     3.074283
 C    -3.576290     1.109005     1.950399
 O     0.479061     1.358251    -1.204566
Cl     2.763710     0.853253    -3.007453
Cl     5.533687     0.917610    -1.526395
Cl     5.622058     1.455364     1.553943
Cl     2.927045     1.912958     3.118676
 O    -0.223017    -0.696009     0.540888
 P    -0.074298    -2.088130    -0.038735
 C    -0.953794    -3.287760     1.003036
 C    -0.255946    -3.508461     2.349002
 C    -1.047404    -4.465832     3.231487
 C    -2.477348    -3.992390     3.439488
 C    -3.173740    -3.783762     2.103835
 C    -2.396795    -2.814487     1.224422
 C    -2.345155     0.597639    -1.360903
 C    -3.489105    -0.245901    -1.232720
 C    -4.068497    -0.409752    -2.517338
 C    -3.292789     0.332012    -3.446410
 C    -2.232913     0.952192    -2.736745
Fe    -2.127148    -1.067403    -2.514483
 C    -0.193993    -1.581924    -2.835643
 C    -0.722466    -2.265831    -1.692900
 C    -1.828551    -3.055291    -2.142830
 C    -1.977736    -2.849258    -3.534028
 C    -0.969896    -1.945630    -3.960244
 C    -1.552347     3.442804    -0.082160
 C    -2.685013     3.820956    -0.797277
 C    -3.013507     5.163317    -0.937367
 C    -2.207696     6.138070    -0.367168
 C    -1.076466     5.767148     0.346993
 C    -0.751308     4.425519     0.492619
 C     1.685020    -2.483511    -0.231997
 C     2.571215    -2.042130     0.932708
 C     4.036451    -2.263752     0.579940
 C     4.303049    -3.713141     0.198114
 C     3.406728    -4.154497    -0.951420
 C     1.932965    -3.940013    -0.626069
 H    -3.841802    -0.696162    -0.318210
 H    -4.925238    -1.023666    -2.751358
 H    -3.452056     0.377608    -4.513255
 H    -1.443569     1.551601    -3.163826
 H    -2.453266    -3.687778    -1.532611
 H    -2.750867    -3.277525    -4.153495
 H    -0.846946    -1.558089    -4.960072
 H     0.611109    -0.863356    -2.825526
 H     1.956362    -1.854331    -1.093027
 H     2.384305    -0.992153     1.161874
 H     2.329855    -2.613744     1.833091
 H     4.306222    -1.611994    -0.259138
 H     4.666984    -1.962979     1.421226
 H     5.354292    -3.846858    -0.072264
 H     4.117125    -4.356512     1.067606
 H     3.581865    -5.206674    -1.193241
 H     3.659357    -3.577112    -1.849088
 H     1.647466    -4.598438     0.202591
 H     1.311627    -4.217283    -1.482982
 H    -0.958521    -4.233270     0.444682
 H    -0.148809    -2.543710     2.857588
 H     0.749597    -3.904704     2.198329
 H    -1.058867    -5.457423     2.761857
 H    -0.535972    -4.579544     4.191512
 H    -3.030186    -4.710407     4.051827
 H    -2.469108    -3.043655     3.989684
 H    -4.186689    -3.399885     2.255727
 H    -3.273554    -4.747458     1.588757
 H    -2.366408    -1.833075     1.707047
 H    -2.909240    -2.676083     0.271727
 H    -3.318752     3.071974    -1.260237
 H    -3.898511     5.446106    -1.496709
 H    -2.460793     7.186504    -0.478706
 H    -0.443462     6.525275     0.794824
 H     0.127229     4.142952     1.060203
 H    -0.502662     0.225055     3.056111
 H    -1.826496    -0.346401     5.065673
 H    -4.278788    -0.010070     5.069641
 H    -5.396992     0.937178     3.074259
 H    -4.080426     1.527429     1.084656

   89
8 (opened) in CHCl3 (PCM) (scf done: -4008.298792)
 C     4.310696    -0.997492    -0.590388
 C     4.644014    -1.293265     0.869644
 C     4.849254    -2.795482     1.066882
 C     5.928958    -3.333093     0.134230
 C     5.624477    -3.007673    -1.321946
 C     5.404602    -1.514131    -1.517663
 P     3.485588    -0.626290     2.170997
 C     1.937709    -1.383904     1.583093
 C     1.401310    -2.575621     2.161201
 C     0.374423    -3.070648     1.318688
 C     0.252220    -2.184956     0.218146
 C     1.200859    -1.143108     0.387421
Fe    -0.090217    -1.191814     1.972251
 C    -0.832195     0.672049     2.383980
 C    -1.833135    -0.151428     1.788788
 C    -2.017367    -1.298096     2.621369
 C    -1.150025    -1.165941     3.731992
 C    -0.423660     0.043321     3.586910
Sb    -2.787395     0.148411    -0.046480
 C    -4.300663     1.623631    -0.124808
 C    -4.029386     2.923888     0.291347
 C    -5.036999     3.875674     0.253595
 C    -6.301090     3.536560    -0.211535
 C    -6.563787     2.242856    -0.637369
 C    -5.564188     1.280533    -0.590671
 O    -1.403707     1.717965    -0.461879
 C    -0.491951     1.353722    -1.332465
 C     0.672033     2.069519    -1.590178
 C     1.635916     1.562969    -2.470505
 C     1.419348     0.351888    -3.122413
 C     0.230085    -0.353179    -2.896377
 C    -0.714924     0.144427    -2.016503
Cl     0.886115     3.573835    -0.793385
 O    -1.836998    -0.510905    -1.722871
Cl    -0.076470    -1.862543    -3.655549
Cl     2.601101    -0.288185    -4.188587
Cl     3.092271     2.434303    -2.726823
 C    -3.953501    -1.647057    -0.130830
 C    -4.980862    -1.781067     0.800770
 C    -5.731489    -2.947232     0.853579
 C    -5.459305    -3.985216    -0.026627
 C    -4.438251    -3.854545    -0.957094
 C    -3.684002    -2.689535    -1.011655
 C     3.337923     1.173294     1.720646
 C     4.712159     1.803771     1.489335
 C     4.602503     3.303708     1.240488
 C     3.898358     4.014149     2.386742
 C     2.529427     3.401344     2.640745
 C     2.627555     1.898898     2.865063
 H    -2.678208    -2.127325     2.421646
 H    -1.031555    -1.884051     4.529024
 H     0.336757     0.399264     4.264327
 H    -0.453072     1.591645     1.967293
 H     1.345766    -0.306817    -0.276464
 H    -0.459540    -2.272201    -0.588661
 H    -0.239678    -3.939066     1.504021
 H     1.726091    -3.011750     3.094319
 H     5.596208    -0.801355     1.113295
 H     5.107029    -3.008449     2.109316
 H     3.904516    -3.314747     0.863896
 H     6.892689    -2.885999     0.409223
 H     6.034967    -4.414059     0.269494
 H     4.716673    -3.543266    -1.627733
 H     6.432314    -3.364480    -1.968191
 H     5.139055    -1.298606    -2.556942
 H     6.339588    -0.977409    -1.311738
 H     4.152961     0.072080    -0.754165
 H     3.370553    -1.494012    -0.850431
 H     2.744699     1.282872     0.804324
 H     5.341593     1.627047     2.372354
 H     5.219788     1.334765     0.644236
 H     5.600354     3.725133     1.084068
 H     4.041097     3.468111     0.312509
 H     3.805145     5.083303     2.173135
 H     4.509029     3.925635     3.294480
 H     1.881950     3.594738     1.779589
 H     2.052621     3.872200     3.506346
 H     3.181508     1.707058     3.792907
 H     1.633544     1.476021     3.003964
 H    -3.038853     3.197445     0.631995
 H    -4.831325     4.887668     0.582673
 H    -7.083504     4.286097    -0.244768
 H    -7.547234     1.978652    -1.008379
 H    -5.777252     0.270097    -0.920771
 H    -5.208752    -0.978711     1.496627
 H    -6.528464    -3.042756     1.582143
 H    -6.044493    -4.896921     0.012786
 H    -4.224314    -4.663617    -1.646330
 H    -2.889235    -2.595330    -1.740322

   90
8O (closed) in CHCl3 (PCM) (scf done: -4083.555170)
 C     2.928554     1.648106     1.419983
 C     1.705263     1.628419     0.763705
 C     1.662960     1.387194    -0.630033
 C     2.849925     1.167823    -1.316800
 C     4.081909     1.197660    -0.650794
 C     4.121574     1.437299     0.717440
 O     0.557867     1.802797     1.382083
Sb    -1.092087     1.367587     0.177663
 C    -2.202861     0.899539     1.939676
 C    -1.574022     0.381344     3.065554
 C    -2.320604     0.059175     4.189593
 C    -3.696717     0.249544     4.192529
 C    -4.324396     0.778511     3.074283
 C    -3.576290     1.109005     1.950399
 O     0.479061     1.358251    -1.204566
Cl     2.763710     0.853253    -3.007453
Cl     5.533687     0.917610    -1.526395
Cl     5.622058     1.455364     1.553943
Cl     2.927045     1.912958     3.118676
 O    -0.223017    -0.696009     0.540888
 P    -0.074298    -2.088130    -0.038735
 C    -0.953794    -3.287760     1.003036
 C    -0.255946    -3.508461     2.349002
 C    -1.047404    -4.465832     3.231487
 C    -2.477348    -3.992390     3.439488
 C    -3.173740    -3.783762     2.103835
 C    -2.396795    -2.814487     1.224422
 C    -2.345155     0.597639    -1.360903
 C    -3.489105    -0.245901    -1.232720
 C    -4.068497    -0.409752    -2.517338
 C    -3.292789     0.332012    -3.446410
 C    -2.232913     0.952192    -2.736745
Fe    -2.127148    -1.067403    -2.514483
 C    -0.193993    -1.581924    -2.835643
 C    -0.722466    -2.265831    -1.692900
 C    -1.828551    -3.055291    -2.142830
 C    -1.977736    -2.849258    -3.534028
 C    -0.969896    -1.945630    -3.960244
 C    -1.552347     3.442804    -0.082160
 C    -2.685013     3.820956    -0.797277
 C    -3.013507     5.163317    -0.937367
 C    -2.207696     6.138070    -0.367168
 C    -1.076466     5.767148     0.346993
 C    -0.751308     4.425519     0.492619
 C     1.685020    -2.483511    -0.231997
 C     2.571215    -2.042130     0.932708
 C     4.036451    -2.263752     0.579940
 C     4.303049    -3.713141     0.198114
 C     3.406728    -4.154497    -0.951420
 C     1.932965    -3.940013    -0.626069
 H    -3.841802    -0.696162    -0.318210
 H    -4.925238    -1.023666    -2.751358
 H    -3.452056     0.377608    -4.513255
 H    -1.443569     1.551601    -3.163826
 H    -2.453266    -3.687778    -1.532611
 H    -2.750867    -3.277525    -4.153495
 H    -0.846946    -1.558089    -4.960072
 H     0.611109    -0.863356    -2.825526
 H     1.956362    -1.854331    -1.093027
 H     2.384305    -0.992153     1.161874
 H     2.329855    -2.613744     1.833091
 H     4.306222    -1.611994    -0.259138
 H     4.666984    -1.962979     1.421226
 H     5.354292    -3.846858    -0.072264
 H     4.117125    -4.356512     1.067606
 H     3.581865    -5.206674    -1.193241
 H     3.659357    -3.577112    -1.849088
 H     1.647466    -4.598438     0.202591
 H     1.311627    -4.217283    -1.482982
 H    -0.958521    -4.233270     0.444682
 H    -0.148809    -2.543710     2.857588
 H     0.749597    -3.904704     2.198329
 H    -1.058867    -5.457423     2.761857
 H    -0.535972    -4.579544     4.191512
 H    -3.030186    -4.710407     4.051827
 H    -2.469108    -3.043655     3.989684
 H    -4.186689    -3.399885     2.255727
 H    -3.273554    -4.747458     1.588757
 H    -2.366408    -1.833075     1.707047
 H    -2.909240    -2.676083     0.271727
 H    -3.318752     3.071974    -1.260237
 H    -3.898511     5.446106    -1.496709
 H    -2.460793     7.186504    -0.478706
 H    -0.443462     6.525275     0.794824
 H     0.127229     4.142952     1.060203
 H    -0.502662     0.225055     3.056111
 H    -1.826496    -0.346401     5.065673
 H    -4.278788    -0.010070     5.069641
 H    -5.396992     0.937178     3.074259
 H    -4.080426     1.527429     1.084656

   90
8O (opened) in CHCl3 (PCM) (scf done: -4083.537156)
 C     0.830382     0.182744     2.050988
 C     0.587847     1.375059     1.343710
 C    -0.573560     2.092491     1.608446
 C    -1.512327     1.608320     2.527851
 C    -1.274189     0.416770     3.207933
 C    -0.089828    -0.292680     2.968809
 O     1.476542     1.719714     0.442267
Sb     2.856031     0.145723     0.031693
 O     1.942168    -0.481358     1.740302
Cl    -0.818088     3.567921     0.767473
Cl    -2.964829     2.482242     2.796933
Cl    -2.424967    -0.195353     4.323065
Cl     0.237950    -1.782963     3.755662
 C     1.855042    -0.195834    -1.771868
 C     0.846076     0.618694    -2.365396
 C     0.410107    -0.035548    -3.545228
 C     1.128257    -1.250310    -3.677311
 C     2.017567    -1.361226    -2.581975
Fe     0.103989    -1.231413    -1.896138
 C    -1.119808    -1.178257    -0.258025
 C    -1.897220    -1.384544    -1.433927
 C    -1.423300    -2.583330    -2.047537
 C    -0.378755    -3.110366    -1.248599
 C    -0.192501    -2.244697    -0.140538
 P    -3.445055    -0.586607    -1.881669
 O    -3.877963    -0.925460    -3.268666
 C    -3.279451     1.210164    -1.591454
 C    -2.620296     1.849527    -2.816029
 C    -2.483295     3.358795    -2.674682
 C    -3.822245     4.015189    -2.374282
 C    -4.469976     3.386878    -1.149556
 C    -4.628154     1.879762    -1.309161
 C    -4.606054    -1.222249    -0.623670
 C    -4.242901    -0.910601     0.828236
 C    -5.335818    -1.398278     1.771192
 C    -5.591157    -2.888344     1.590224
 C    -5.918780    -3.222679     0.140884
 C    -4.836019    -2.723243    -0.807920
 C     4.027392    -1.644849     0.129387
 C     5.024925    -1.802086    -0.830505
 C     5.779009    -2.966379    -0.873284
 C     5.540376    -3.978799     0.045552
 C     4.549487    -3.824520     1.004581
 C     3.791619    -2.661465     1.049303
 C     4.364634     1.627088     0.028643
 C     4.075876     2.915889    -0.410748
 C     5.081326     3.870505    -0.428425
 C     6.360525     3.545799     0.004594
 C     6.640730     2.263625     0.453514
 C     5.643208     1.298106     0.462403
 H     2.677870    -2.189481    -2.376399
 H     0.987435    -1.986913    -4.453513
 H    -0.364802     0.304726    -4.214204
 H     0.479104     1.549189    -1.962071
 H    -1.221874    -0.349404     0.422891
 H     0.547696    -2.356046     0.637330
 H     0.207984    -3.988959    -1.470507
 H    -1.799624    -2.993442    -2.971899
 H    -5.545723    -0.707241    -0.869555
 H    -5.102834    -2.935897    -1.845893
 H    -3.899778    -3.256406    -0.602427
 H    -6.874410    -2.757180    -0.130946
 H    -6.049942    -4.302107     0.019042
 H    -4.693128    -3.441979     1.892410
 H    -6.399951    -3.218694     2.248765
 H    -5.051031    -1.180874     2.804510
 H    -6.260158    -0.841508     1.572535
 H    -4.066097     0.157984     0.978671
 H    -3.308321    -1.421192     1.082077
 H    -2.626641     1.343417    -0.718603
 H    -5.311586     1.671387    -2.141440
 H    -5.088784     1.467153    -0.409323
 H    -5.447567     3.839400    -0.958353
 H    -3.850191     3.586597    -0.266983
 H    -3.694390     5.091737    -2.226917
 H    -4.488179     3.891059    -3.237540
 H    -1.781000     3.583123    -1.864982
 H    -2.051242     3.772287    -3.591194
 H    -3.228568     1.612972    -3.695109
 H    -1.643305     1.398870    -2.983038
 H     3.074313     3.178659    -0.726697
 H     4.862320     4.873516    -0.775832
 H     7.141270     4.297717    -0.005468
 H     7.636310     2.010973     0.799275
 H     5.869746     0.296576     0.810181
 H     5.226476    -1.019577    -1.556299
 H     6.552457    -3.080334    -1.624163
 H     6.128361    -4.888988     0.014084
 H     4.362098    -4.613522     1.724118
 H     3.020612    -2.548878     1.800506

   90
8S (closed) in CHCl3 (PCM) (scf done: -4406.424824)
 C     3.613014    -2.446034    -1.017793
 C     2.730264    -1.439757    -0.276710
 C     3.460551    -0.763922     0.882404
 C     4.749484    -0.121299     0.385435
 C     5.639810    -1.122919    -0.335214
 C     4.896615    -1.774853    -1.492261
 P     1.092338    -2.142810     0.137830
 C     0.389900    -2.449653    -1.484707
 C     0.363419    -1.497775    -2.553211
 C    -0.191322    -2.127604    -3.689519
 C    -0.514130    -3.465299    -3.345258
 C    -0.154328    -3.673698    -1.992974
Fe    -1.505576    -2.151498    -2.114316
 C    -2.890899    -0.687576    -2.395097
 C    -2.482814    -0.736531    -1.029960
 C    -2.790416    -2.040400    -0.538505
 C    -3.383843    -2.782557    -1.589499
 C    -3.444187    -1.948668    -2.737719
Sb    -1.771059     0.874789     0.166605
 C    -2.932655     2.470076    -0.637002
 C    -4.194542     2.218799    -1.166001
 C    -4.965519     3.258585    -1.668539
 C    -4.475890     4.556564    -1.649052
 C    -3.217448     4.812943    -1.122060
 C    -2.449287     3.774225    -0.614674
 O    -0.549394     2.151598     1.288007
 C     0.614919     2.400405     0.730007
 C     1.637146     3.075365     1.383524
 C     2.839152     3.359993     0.725158
 C     3.015950     2.952394    -0.591976
 C     2.006017     2.229320    -1.239172
 C     0.809295     1.943145    -0.592983
Cl     1.371479     3.560126     3.010227
 O    -0.171951     1.258585    -1.145858
Cl     2.210992     1.690108    -2.861042
Cl     4.469626     3.324673    -1.428982
Cl     4.084872     4.210234     1.546710
 C    -2.826356     0.437703     1.983259
 C    -2.285559     0.707107     3.234871
 C    -3.022287     0.434519     4.379536
 C    -4.298956    -0.101615     4.279508
 C    -4.841303    -0.366338     3.030328
 C    -4.104954    -0.098866     1.883411
 S     0.068939    -0.952109     1.373073
 C     1.246638    -3.799625     0.904933
 C     2.233405    -3.839306     2.072399
 C     2.335727    -5.248934     2.644260
 C     0.978848    -5.795177     3.061281
 C    -0.009674    -5.735549     1.906347
 C    -0.122451    -4.319891     1.357173
 H    -2.572905    -2.398225     0.456280
 H    -3.691703    -3.816188    -1.539201
 H    -3.804795    -2.236018    -3.713998
 H    -2.764709     0.152480    -3.061307
 H    -0.287013    -4.593470    -1.447006
 H    -0.989664    -4.191790    -3.986405
 H    -0.385029    -1.650680    -4.638192
 H     0.648987    -0.461897    -2.481379
 H     2.455070    -0.648056    -0.987897
 H     2.809911    -0.014134     1.337932
 H     3.698857    -1.493045     1.661836
 H     4.501097     0.693234    -0.302456
 H     5.278910     0.333411     1.227310
 H     6.545863    -0.629752    -0.698416
 H     5.963361    -1.898999     0.370192
 H     5.531223    -2.510682    -1.994312
 H     4.645080    -1.010552    -2.237609
 H     3.869527    -3.276241    -0.350194
 H     3.072660    -2.873288    -1.867349
 H     1.629586    -4.437688     0.097314
 H     1.895920    -3.144540     2.849697
 H     3.222890    -3.507946     1.754527
 H     2.773787    -5.908726     1.884927
 H     3.025765    -5.246567     3.492617
 H     1.079495    -6.821192     3.426251
 H     0.590297    -5.199039     3.895905
 H    -0.996325    -6.080451     2.228314
 H     0.317167    -6.413995     1.108405
 H    -0.500247    -3.653417     2.138824
 H    -0.851118    -4.278939     0.545155
 H    -4.587996     1.208357    -1.198707
 H    -5.948290     3.052343    -2.077632
 H    -5.075403     5.369386    -2.043248
 H    -2.831484     5.825999    -1.103098
 H    -1.474342     3.988546    -0.193211
 H    -1.293309     1.132910     3.316956
 H    -2.595685     0.644661     5.354040
 H    -4.871633    -0.312056     5.175769
 H    -5.838466    -0.783615     2.944801
 H    -4.540145    -0.322174     0.914894

   90
8S (opened) in CHCl3 (PCM) (scf done: -4406.423282)
 C     0.404443     2.434961    -1.198605
 C    -0.741318     1.660219    -1.052791
 C    -1.004440     0.648047    -1.994455
 C    -0.117806     0.396067    -3.026800
 C     1.052268     1.156895    -3.149396
 C     1.308846     2.176349    -2.236198
 O    -1.596128     1.785988    -0.065360
Sb    -2.942136     0.134201     0.045964
 C    -4.101317    -1.611461    -0.395855
 C    -5.045358    -2.000591     0.552110
 C    -5.788518    -3.157870     0.366465
 C    -5.592427    -3.930728    -0.769569
 C    -4.654593    -3.544916    -1.716638
 C    -3.907649    -2.388406    -1.533422
 O    -2.099722    -0.083319    -1.796107
Cl    -0.469105    -0.890797    -4.107514
Cl     2.163650     0.815722    -4.410788
Cl     2.743309     3.110305    -2.363148
Cl     0.676279     3.693800    -0.065099
 C    -1.853529    -0.579062     1.683368
 C    -1.957893    -1.898635     2.220477
 C    -1.019799    -2.008897     3.274787
 C    -0.329213    -0.776223     3.385826
 C    -0.832269     0.110792     2.400558
Fe    -0.081250    -1.568387     1.501331
 C     1.438244    -2.915893     1.271020
 C     1.900943    -1.601956     0.961008
 C     1.093991    -1.108448    -0.106612
 C     0.160394    -2.115821    -0.458854
 C     0.371901    -3.228789     0.394172
 P     3.468955    -0.932834     1.535737
 C     3.322784     0.893285     1.682346
 C     4.695999     1.566637     1.613983
 C     4.572778     3.077285     1.772166
 C     3.875815     3.447948     3.071967
 C     2.510126     2.784401     3.156319
 C     2.608558     1.275741     2.977066
 C    -4.460469     1.548397     0.450166
 C    -4.161299     2.711908     1.153106
 C    -5.173286     3.617464     1.433024
 C    -6.470054     3.371510     1.000366
 C    -6.761122     2.216749     0.289154
 C    -5.756511     1.298476     0.015641
 S     4.111052    -1.805050     3.173991
 C     4.579630    -1.236068     0.102066
 C     4.744596    -2.729833    -0.174068
 C     5.776260    -2.961448    -1.271619
 C     5.422150    -2.204460    -2.544394
 C     5.228029    -0.721056    -2.265803
 C     4.184179    -0.498112    -1.177808
 H    -2.612353    -2.678692     1.863390
 H    -0.829034    -2.895131     3.860477
 H     0.474095    -0.573204     4.076832
 H    -0.502879     1.117729     2.198834
 H     1.178846    -0.135663    -0.562339
 H    -0.601894    -2.034358    -1.218621
 H    -0.212859    -4.136051     0.406249
 H     1.841845    -3.537414     2.055259
 H     5.545082    -0.849132     0.454253
 H     5.033760    -3.249076     0.742684
 H     3.779523    -3.144385    -0.488863
 H     6.758885    -2.629640    -0.914006
 H     5.862223    -4.032809    -1.475636
 H     4.492446    -2.613143    -2.959997
 H     6.196822    -2.351373    -3.302714
 H     4.921837    -0.195631    -3.174700
 H     6.180914    -0.279495    -1.948489
 H     4.051864     0.572601    -1.003873
 H     3.222651    -0.882103    -1.532646
 H     2.717853     1.220191     0.826341
 H     5.325077     1.163053     2.416274
 H     5.198456     1.341877     0.671294
 H     5.567592     3.529907     1.726355
 H     4.002536     3.479541     0.925570
 H     3.777671     4.534298     3.155356
 H     4.492674     3.119360     3.917683
 H     1.858093     3.199879     2.381473
 H     2.036006     3.002444     4.118092
 H     3.161207     0.839422     3.815405
 H     1.615331     0.831445     2.989481
 H    -3.147440     2.917305     1.472067
 H    -4.945951     4.521480     1.985975
 H    -7.256269     4.085682     1.216822
 H    -7.770809     2.027213    -0.056026
 H    -5.991517     0.395742    -0.536712
 H    -5.213161    -1.407080     1.446257
 H    -6.520227    -3.453518     1.109548
 H    -6.172269    -4.834749    -0.916776
 H    -4.500455    -4.146494    -2.605306
 H    -3.177769    -2.094518    -2.276501




