120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.000695804999
  N      -3.286478     -3.354648      1.919706
  C      -2.899765     -4.212113      0.826033
  C      -2.719656     -5.660943      1.287274
  N      -3.705170     -5.983769      2.303299
  C      -5.037367     -6.128116      1.724562
  C      -6.079012     -5.836303      2.795787
  N      -5.683585     -4.650920      3.519416
  Mo     -3.752429     -4.312881      3.623088
  N      -3.046503     -5.659933      4.946316
  C      -2.443977     -6.758853      4.241211
  C      -3.338991     -7.170518      3.067559
  H      -2.296564     -7.641464      4.885489
  H      -1.449781     -6.495337      3.848422
  H      -4.252286     -7.601501      3.484366
  H      -2.850092     -7.924358      2.431988
  H      -7.052893     -5.715594      2.305323
  H      -6.168767     -6.698800      3.482235
  H      -5.146506     -5.374823      0.944637
  H      -5.173998     -7.125947      1.279931
  H      -1.940426     -3.890198      0.377904
  H      -3.646038     -4.168636      0.005237
  H      -1.729260     -5.757702      1.741226
  H      -2.779001     -6.350816      0.428944
  C      -4.172624     -1.052394      1.771732
  C      -2.955934     -1.978942      1.664686
  C      -1.844981     -1.474899      2.632841
  C      -0.707181     -2.439258      2.663178
  C      -0.825340     -3.634081      3.371396
  C       0.244404     -4.510767      3.416246
  C       1.406031     -4.242179      2.706015
  S       2.696280     -5.468810      2.722401
  C       4.190648     -4.513247      2.802097
  C       5.342386     -5.074633      2.264606
  C       6.542064     -4.392147      2.346466
  C       6.596909     -3.149823      2.957502
  C       5.446833     -2.598266      3.498069
  C       4.244602     -3.277621      3.430610
  C       1.507158     -3.087137      1.944003
  C       0.460839     -2.185370      1.950611
  C      -7.876331     -4.767971      4.723739
  C      -6.778782     -3.910869      4.071457
  C      -7.424159     -2.889699      3.067630
  C      -7.965900     -3.480499      1.810194
  C      -7.153535     -3.573813      0.681632
  C      -7.623026     -4.132586     -0.490773
  C      -8.928992     -4.597797     -0.554417
  S      -9.541891     -5.266188     -2.091508
  C     -10.309488     -6.778172     -1.558198
  C     -11.386817     -7.258564     -2.292598
  C     -11.989137     -8.449263     -1.930151
  C     -11.524613     -9.161061     -0.835758
  C     -10.444344     -8.682413     -0.112299
  C      -9.828022     -7.498179     -0.473304
  C      -9.765914     -4.479441      0.546482
  C      -9.281883     -3.929382      1.717492
  C      -4.707555     -5.777475      6.735894
  C      -3.221443     -5.865084      6.354787
  C      -2.417579     -4.867684      7.237937
  C      -0.942829     -4.860402      6.974211
  C      -0.176776     -6.011739      7.140434
  C       1.189636     -6.001562      6.941622
  C       1.826921     -4.814782      6.605044
  S       3.583210     -4.737079      6.332097
  C       4.234871     -5.833628      7.568969
  C       3.693074     -5.900186      8.845449
  C       4.265224     -6.738230      9.785062
  C       5.383032     -7.492207      9.464774
  C       5.931105     -7.407706      8.194987
  C       5.359229     -6.581745      7.244354
  C       1.079919     -3.660856      6.419303
  C      -0.290187     -3.692663      6.595688
  H      -4.681085     -1.230708      2.716645
  H      -3.868900     -0.009121      1.714178
  H      -4.868302     -1.253103      0.960107
  H      -2.552594     -1.872802      0.642657
  H      -2.279956     -1.385037      3.627827
  H      -1.505879     -0.492123      2.300941
  H      -1.769051     -3.853842      3.901353
  H       0.205631     -5.409181      4.013836
  H       5.288267     -6.043125      1.789188
  H       7.435354     -4.831704      1.927120
  H       7.533396     -2.615382      3.016173
  H       5.483776     -1.635556      3.986622
  H       3.352651     -2.854695      3.867631
  H       2.399672     -2.890011      1.367791
  H       0.550351     -1.271495      1.379489
  H      -8.550671     -4.131323      5.292729
  H      -7.427816     -5.488571      5.402978
  H      -8.458888     -5.307771      3.982394
  H      -6.356802     -3.279072      4.864235
  H      -6.642255     -2.177945      2.805429
  H      -8.218679     -2.366680      3.603355
  H      -6.135455     -3.217891      0.743136
  H      -6.989256     -4.209247     -1.362648
  H     -11.744277     -6.694314     -3.141281
  H     -12.827908     -8.817990     -2.502124
  H     -12.000635    -10.087065     -0.549509
  H     -10.070504     -9.236465      0.736443
  H      -8.979430     -7.131573      0.085884
  H     -10.789202     -4.821884      0.483300
  H      -9.942218     -3.837354      2.567887
  H      -5.241436     -6.618909      6.298596
  H      -5.129019     -4.861608      6.327010
  H      -4.844382     -5.800799      7.815501
  H      -2.872299     -6.874981      6.631205
  H      -2.584811     -5.154477      8.280326
  H      -2.815619     -3.863696      7.093691
  H      -0.654799     -6.936132      7.431367
  H       1.765148     -6.908206      7.063861
  H       2.827794     -5.304366      9.097201
  H       3.838896     -6.793919     10.776050
  H       5.827268     -8.141753     10.204165
  H       6.804229     -7.990146      7.939798
  H       5.774335     -6.509143      6.249571
  H       1.577548     -2.742867      6.143353
  H      -0.853795     -2.781196      6.456363
  N      -3.775010     -2.612234      4.905348
  N      -3.788257     -1.614575      5.657566
  H      -4.467397     -1.533334      6.414361
  H      -3.120304     -0.853229      5.536068
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.035790908706
  N      -3.302323     -3.376058      1.884756
  C      -2.919577     -4.238642      0.776589
  C      -2.730090     -5.682595      1.237436
  N      -3.720556     -6.009660      2.272670
  C      -5.073533     -6.157529      1.698359
  C      -6.099891     -5.866233      2.779894
  N      -5.694341     -4.666402      3.504159
  Mo     -3.765794     -4.318751      3.601009
  N      -3.045843     -5.674882      4.907777
  C      -2.432963     -6.790514      4.202933
  C      -3.337096     -7.209340      3.044781
  H      -2.279134     -7.667385      4.852458
  H      -1.438676     -6.527892      3.805235
  H      -4.249253     -7.643668      3.470703
  H      -2.853711     -7.963330      2.402906
  H      -7.080306     -5.746977      2.298919
  H      -6.183884     -6.728658      3.470094
  H      -5.191977     -5.404249      0.912924
  H      -5.210039     -7.157323      1.255836
  H      -1.964940     -3.914307      0.324137
  H      -3.671480     -4.192892     -0.039403
  H      -1.733139     -5.777875      1.686285
  H      -2.795242     -6.378447      0.384143
  C      -4.182984     -1.055196      1.739740
  C      -2.967312     -1.984152      1.627245
  C      -1.840792     -1.470755      2.573554
  C      -0.687363     -2.424694      2.613772
  C      -0.787574     -3.615995      3.340588
  C       0.289295     -4.494746      3.401051
  C       1.454590     -4.226636      2.682250
  S       2.751370     -5.442970      2.721497
  C       4.242208     -4.481415      2.826240
  C       5.406506     -5.042758      2.295474
  C       6.614051     -4.360286      2.402129
  C       6.665374     -3.116965      3.028623
  C       5.502829     -2.564494      3.562130
  C       4.292960     -3.244089      3.472546
  C       1.543189     -3.071433      1.900932
  C       0.484263     -2.172348      1.894013
  C      -7.868415     -4.759129      4.751160
  C      -6.781230     -3.902400      4.080888
  C      -7.419712     -2.870400      3.084218
  C      -7.984422     -3.451943      1.823757
  C      -7.183819     -3.553333      0.679101
  C      -7.673108     -4.115886     -0.494163
  C      -8.989700     -4.575469     -0.544314
  S      -9.615678     -5.244871     -2.073869
  C     -10.381540     -6.763467     -1.547842
  C     -11.471667     -7.232657     -2.285931
  C     -12.078448     -8.434939     -1.936895
  C     -11.608234     -9.170446     -0.851204
  C     -10.515938     -8.703479     -0.122694
  C      -9.893989     -7.508627     -0.470493
  C      -9.816646     -4.444290      0.574016
  C      -9.312097     -3.891926      1.744461
  C      -4.716730     -5.771519      6.711671
  C      -3.228155     -5.863720      6.332024
  C      -2.425276     -4.864008      7.211576
  C      -0.939988     -4.853636      6.968737
  C      -0.174713     -6.014034      7.139129
  C       1.202309     -6.006135      6.963336
  C       1.857073     -4.811761      6.650663
  S       3.617693     -4.730139      6.409853
  C       4.276909     -5.831394      7.641575
  C       3.744320     -5.915328      8.930948
  C       4.334802     -6.761459      9.863755
  C       5.463256     -7.507293      9.526586
  C       6.002487     -7.405436      8.246309
  C       5.411596     -6.572212      7.301136
  C       1.110338     -3.648840      6.459852
  C      -0.273066     -3.679731      6.609283
  H      -4.684782     -1.221466      2.698567
  H      -3.875125     -0.006202      1.669639
  H      -4.896108     -1.259467      0.934460
  H      -2.573467     -1.891671      0.600755
  H      -2.270601     -1.368623      3.573765
  H      -1.510232     -0.485115      2.225462
  H      -1.732051     -3.836822      3.880295
  H       0.255782     -5.387270      4.023151
  H       5.358277     -6.012968      1.804661
  H       7.517939     -4.801475      1.987131
  H       7.609391     -2.582151      3.105206
  H       5.536780     -1.600223      4.065387
  H       3.391577     -2.819933      3.910064
  H       2.438967     -2.872312      1.318014
  H       0.565858     -1.258748      1.306392
  H      -8.532363     -4.114575      5.335337
  H      -7.411807     -5.489232      5.427685
  H      -8.473409     -5.299470      4.016644
  H      -6.340140     -3.274484      4.870082
  H      -6.628693     -2.161422      2.816493
  H      -8.203599     -2.335482      3.635158
  H      -6.153850     -3.203135      0.727302
  H      -7.043509     -4.202043     -1.377801
  H     -11.838257     -6.650396     -3.128955
  H     -12.928353     -8.793883     -2.513575
  H     -12.089482    -10.105999     -0.575062
  H     -10.136357     -9.276934      0.720967
  H      -9.034612     -7.152779      0.093832
  H     -10.850005     -4.780096      0.524710
  H      -9.966419     -3.792242      2.609088
  H      -5.261969     -6.617562      6.278169
  H      -5.142828     -4.849496      6.302389
  H      -4.850674     -5.789084      7.798309
  H      -2.880239     -6.872563      6.611523
  H      -2.608724     -5.152292      8.256517
  H      -2.826058     -3.854553      7.063400
  H      -0.664042     -6.947524      7.414880
  H       1.773656     -6.921745      7.085329
  H       2.871484     -5.324957      9.198978
  H       3.914565     -6.829532     10.865349
  H       5.922735     -8.164087     10.261909
  H       6.884891     -7.982171      7.976837
  H       5.821786     -6.489363      6.295930
  H       1.619424     -2.722589      6.197865
  H      -0.838208     -2.759828      6.466086
  N      -3.818237     -2.702509      4.841636
  N      -3.849659     -1.702205      5.611889
  H      -4.532069     -1.640294      6.375182
  H      -3.194229     -0.919851      5.497771
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.061528855161
  N      -3.312723     -3.390143      1.874471
  C      -2.931407     -4.254378      0.754737
  C      -2.738184     -5.695399      1.213340
  N      -3.733886     -6.024685      2.260799
  C      -5.101025     -6.171365      1.689297
  C      -6.117886     -5.878307      2.776447
  N      -5.705725     -4.670222      3.502782
  Mo     -3.780591     -4.315107      3.600587
  N      -3.046307     -5.679475      4.887028
  C      -2.427856     -6.808203      4.184033
  C      -3.339162     -7.233288      3.037808
  H      -2.268872     -7.678401      4.840253
  H      -1.433776     -6.544221      3.784694
  H      -4.251718     -7.667945      3.467257
  H      -2.860940     -7.986687      2.390777
  H      -7.101972     -5.756051      2.301817
  H      -6.201027     -6.738507      3.469809
  H      -5.220747     -5.417987      0.900806
  H      -5.237756     -7.171468      1.247517
  H      -1.979292     -3.926879      0.302282
  H      -3.686078     -4.202430     -0.057323
  H      -1.739211     -5.792449      1.661788
  H      -2.807362     -6.395774      0.364416
  C      -4.186771     -1.057803      1.735890
  C      -2.972527     -1.985440      1.618372
  C      -1.839344     -1.468311      2.551312
  C      -0.675012     -2.412289      2.596351
  C      -0.762304     -3.599606      3.334017
  C       0.315115     -4.482705      3.405914
  C       1.483863     -4.217282      2.681292
  S       2.781255     -5.427945      2.734293
  C       4.268789     -4.461117      2.840408
  C       5.439145     -5.026862      2.314584
  C       6.651501     -4.342603      2.424853
  C       6.702636     -3.092620      3.048083
  C       5.533942     -2.534891      3.575958
  C       4.319724     -3.216004      3.484377
  C       1.564754     -3.061359      1.888357
  C       0.499682     -2.162543      1.872187
  C      -7.869405     -4.746115      4.770061
  C      -6.788880     -3.888896      4.094012
  C      -7.413486     -2.853912      3.098199
  C      -7.984229     -3.436003      1.835746
  C      -7.183613     -3.550094      0.688007
  C      -7.677788     -4.120066     -0.486341
  C      -9.001763     -4.573797     -0.536528
  S      -9.622852     -5.246910     -2.062956
  C     -10.402175     -6.761263     -1.542556
  C     -11.492636     -7.220232     -2.295987
  C     -12.114918     -8.423773     -1.958148
  C     -11.662159     -9.171456     -0.867710
  C     -10.570151     -8.714768     -0.122668
  C      -9.932014     -7.519632     -0.459210
  C      -9.829228     -4.427621      0.587224
  C      -9.318999     -3.869347      1.757772
  C      -4.720074     -5.758007      6.705238
  C      -3.232747     -5.854778      6.324236
  C      -2.428058     -4.853600      7.194953
  C      -0.937694     -4.843399      6.962252
  C      -0.173431     -6.009494      7.140281
  C       1.209347     -6.005494      6.976306
  C       1.875450     -4.808937      6.668341
  S       3.635332     -4.726780      6.441126
  C       4.293644     -5.830770      7.670427
  C       3.762846     -5.928303      8.965690
  C       4.361813     -6.780448      9.894491
  C       5.498352     -7.520107      9.549548
  C       6.035756     -7.405243      8.264810
  C       5.435766     -6.566580      7.322488
  C       1.128555     -3.640793      6.470576
  C      -0.262144     -3.669012      6.607272
  H      -4.684654     -1.216867      2.702157
  H      -3.877012     -0.005952      1.660321
  H      -4.911188     -1.261360      0.935868
  H      -2.583627     -1.902096      0.589664
  H      -2.265838     -1.358993      3.555844
  H      -1.515950     -0.480989      2.193905
  H      -1.703571     -3.819288      3.879685
  H       0.279455     -5.369216      4.042053
  H       5.394215     -6.001591      1.824435
  H       7.559268     -4.788049      2.013717
  H       7.650011     -2.556965      3.126380
  H       5.567294     -1.565559      4.077246
  H       3.415315     -2.786924      3.919763
  H       2.462132     -2.862298      1.301983
  H       0.577191     -1.250733      1.274451
  H      -8.529327     -4.098081      5.361279
  H      -7.411341     -5.481654      5.445296
  H      -8.485352     -5.286708      4.038817
  H      -6.338511     -3.264882      4.881262
  H      -6.615387     -2.148995      2.829242
  H      -8.192533     -2.308263      3.651553
  H      -6.147374     -3.205706      0.732675
  H      -7.045000     -4.216942     -1.370877
  H     -11.849052     -6.630126     -3.142617
  H     -12.964484     -8.773355     -2.547612
  H     -12.156080    -10.107025     -0.600522
  H     -10.203774     -9.297491      0.725134
  H      -9.073204     -7.173410      0.118315
  H     -10.868093     -4.756928      0.541447
  H      -9.974337     -3.759334      2.625149
  H      -5.275756     -6.605412      6.278604
  H      -5.150554     -4.833612      6.297455
  H      -4.848110     -5.769953      7.795994
  H      -2.886071     -6.863339      6.605064
  H      -2.619820     -5.138810      8.242235
  H      -2.829093     -3.841449      7.042226
  H      -0.669112     -6.945190      7.413137
  H       1.777829     -6.926074      7.104023
  H       2.884746     -5.343131      9.241518
  H       3.942567     -6.858100     10.899691
  H       5.964554     -8.181463     10.281729
  H       6.923720     -7.976873      7.988492
  H       5.845763     -6.476551      6.313901
  H       1.643179     -2.712349      6.211716
  H      -0.827874     -2.745833      6.458332
  N      -3.850733     -2.806615      4.770985
  N      -3.898285     -1.801651      5.557439
  H      -4.582910     -1.755820      6.319694
  H      -3.254600     -1.008880      5.450941
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.075550759483
  N      -3.325273     -3.397532      1.869436
  C      -2.949644     -4.266206      0.744603
  C      -2.755183     -5.704152      1.204537
  N      -3.752246     -6.030344      2.260604
  C      -5.127455     -6.175763      1.695155
  C      -6.136380     -5.875372      2.785844
  N      -5.722652     -4.659234      3.507574
  Mo     -3.800014     -4.294636      3.608816
  N      -3.049090     -5.664647      4.874446
  C      -2.431546     -6.804497      4.175972
  C      -3.349764     -7.240207      3.042826
  H      -2.267109     -7.664193      4.843789
  H      -1.439051     -6.540440      3.772832
  H      -4.262003     -7.672952      3.476414
  H      -2.877491     -7.994428      2.392180
  H      -7.123203     -5.751732      2.316759
  H      -6.218900     -6.729304      3.486338
  H      -5.246310     -5.426949      0.901242
  H      -5.264816     -7.178052      1.258888
  H      -1.999510     -3.936761      0.291135
  H      -3.707966     -4.208758     -0.062478
  H      -1.755792     -5.803391      1.653104
  H      -2.829561     -6.411367      0.362014
  C      -4.188393     -1.056627      1.727604
  C      -2.978730     -1.986343      1.606981
  C      -1.834699     -1.463237      2.519213
  C      -0.662593     -2.397687      2.568368
  C      -0.736405     -3.574093      3.322940
  C       0.338626     -4.460125      3.402400
  C       1.505244     -4.203026      2.667050
  S       2.802670     -5.408576      2.733223
  C       4.286787     -4.438618      2.848804
  C       5.461429     -5.003214      2.327051
  C       6.675445     -4.320526      2.449591
  C       6.724849     -3.072278      3.078944
  C       5.551745     -2.515038      3.601938
  C       4.336402     -3.194981      3.499918
  C       1.577154     -3.053208      1.859719
  C       0.509772     -2.155782      1.834406
  C      -7.881340     -4.731077      4.779416
  C      -6.808047     -3.868936      4.103692
  C      -7.423634     -2.837091      3.105067
  C      -7.993177     -3.421540      1.840742
  C      -7.192111     -3.541641      0.693253
  C      -7.684803     -4.122244     -0.478796
  C      -9.009651     -4.579034     -0.529570
  S      -9.619919     -5.260559     -2.052726
  C     -10.400979     -6.774041     -1.535225
  C     -11.485398     -7.232096     -2.300941
  C     -12.110902     -8.438355     -1.972828
  C     -11.669669     -9.189856     -0.878817
  C     -10.584658     -8.733503     -0.120330
  C      -9.942471     -7.536527     -0.447488
  C      -9.838014     -4.424199      0.595290
  C      -9.328763     -3.857283      1.763246
  C      -4.713828     -5.727131      6.710657
  C      -3.230640     -5.827647      6.322283
  C      -2.417387     -4.830962      7.186389
  C      -0.924575     -4.826419      6.961533
  C      -0.167670     -6.000138      7.137142
  C       1.217359     -6.004177      6.984557
  C       1.896788     -4.808255      6.691601
  S       3.655434     -4.730809      6.475872
  C       4.306652     -5.852173      7.691333
  C       3.779313     -5.968910      8.988362
  C       4.380023     -6.836034      9.903750
  C       5.516389     -7.572772      9.545458
  C       6.050689     -7.439264      8.259971
  C       5.447965     -6.586371      7.329969
  C       1.156182     -3.633185      6.497315
  C      -0.237621     -3.653887      6.620992
  H      -4.678100     -1.199375      2.702115
  H      -3.875412     -0.005319      1.638584
  H      -4.925901     -1.262177      0.938991
  H      -2.598728     -1.919643      0.574039
  H      -2.250451     -1.338515      3.528210
  H      -1.519281     -0.478051      2.146387
  H      -1.670181     -3.786701      3.880668
  H       0.302955     -5.334634      4.055666
  H       5.420564     -5.975849      1.830011
  H       7.585892     -4.765950      2.041457
  H       7.673313     -2.537758      3.165755
  H       5.583326     -1.547375      4.108943
  H       3.430024     -2.766393      3.934591
  H       2.472470     -2.858737      1.266784
  H       0.582364     -1.250969      1.223275
  H      -8.544315     -4.084835      5.371933
  H      -7.422209     -5.466792      5.455439
  H      -8.498951     -5.274580      4.049522
  H      -6.355731     -3.246563      4.890194
  H      -6.624796     -2.130978      2.837854
  H      -8.202898     -2.286997      3.656355
  H      -6.154856     -3.196053      0.734836
  H      -7.049104     -4.226175     -1.361896
  H     -11.836179     -6.639961     -3.149973
  H     -12.955322     -8.786250     -2.572658
  H     -12.166773    -10.126966     -0.618882
  H     -10.227032     -9.318927      0.730766
  H      -9.088976     -7.191582      0.140780
  H     -10.877818     -4.754194      0.551798
  H      -9.985298     -3.742094      2.630576
  H      -5.280839     -6.571310      6.289466
  H      -5.148501     -4.799362      6.312354
  H      -4.831763     -5.739285      7.803909
  H      -2.885558     -6.837980      6.598163
  H      -2.614074     -5.115960      8.234088
  H      -2.813864     -3.815139      7.037199
  H      -0.671808     -6.935818      7.399525
  H       1.778859     -6.930913      7.110109
  H       2.902282     -5.385943      9.276225
  H       3.962960     -6.927664     10.909874
  H       5.984121     -8.245855     10.267467
  H       6.937984     -8.008471      7.972304
  H       5.856220     -6.484704      6.320548
  H       1.678490     -2.704739      6.249042
  H      -0.798235     -2.725708      6.474749
  N      -3.884051     -2.887775      4.701494
  N      -3.952988     -1.876809      5.500872
  H      -4.639470     -1.850663      6.258117
  H      -3.324254     -1.076394      5.398839
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.084669142479
  N      -3.340384     -3.390547      1.876604
  C      -2.979682     -4.270811      0.756552
  C      -2.782978     -5.702602      1.227918
  N      -3.777276     -6.018327      2.288406
  C      -5.152792     -6.169171      1.730837
  C      -6.155867     -5.855239      2.821839
  N      -5.749628     -4.625872      3.522645
  Mo     -3.828752     -4.245757      3.632237
  N      -3.064816     -5.616584      4.886006
  C      -2.450774     -6.765811      4.200232
  C      -3.371790     -7.218918      3.080022
  H      -2.282864     -7.608956      4.887608
  H      -1.459489     -6.505043      3.792394
  H      -4.282635     -7.648965      3.518536
  H      -2.903106     -7.975540      2.429535
  H      -7.145500     -5.738984      2.357529
  H      -6.233882     -6.695718      3.538027
  H      -5.271381     -5.434887      0.923946
  H      -5.289181     -7.178717      1.311309
  H      -2.032890     -3.942509      0.295700
  H      -3.746140     -4.214322     -0.042046
  H      -1.784053     -5.800721      1.677099
  H      -2.862235     -6.421316      0.395558
  C      -4.199649     -1.048469      1.717842
  C      -2.994786     -1.981513      1.594543
  C      -1.829473     -1.445793      2.470094
  C      -0.650773     -2.371263      2.523145
  C      -0.703899     -3.523562      3.314100
  C       0.368808     -4.410197      3.392951
  C       1.520737     -4.172070      2.629061
  S       2.820922     -5.372286      2.703137
  C       4.299870     -4.397935      2.837527
  C       5.479922     -4.954831      2.322361
  C       6.692724     -4.278323      2.474965
  C       6.735227     -3.040343      3.122167
  C       5.555980     -2.488639      3.634383
  C       4.342695     -3.165276      3.506794
  C       1.578156     -3.038837      1.799018
  C       0.509740     -2.144827      1.766614
  C      -7.915849     -4.706064      4.773091
  C      -6.844281     -3.836401      4.108096
  C      -7.450348     -2.817792      3.094589
  C      -8.001280     -3.413146      1.827273
  C      -7.187457     -3.539565      0.691122
  C      -7.657728     -4.150175     -0.473548
  C      -8.975145     -4.625075     -0.532751
  S      -9.556593     -5.332647     -2.053309
  C     -10.345831     -6.838199     -1.528913
  C     -11.413938     -7.306022     -2.309810
  C     -12.037700     -8.513101     -1.986643
  C     -11.614911     -9.253555     -0.879324
  C     -10.549125     -8.785148     -0.103085
  C      -9.906606     -7.588993     -0.427000
  C      -9.816995     -4.461468      0.579676
  C      -9.328644     -3.869527      1.742528
  C      -4.702532     -5.654759      6.750176
  C      -3.226994     -5.757550      6.341053
  C      -2.394463     -4.762357      7.184595
  C      -0.902363     -4.781537      6.963510
  C      -0.165412     -5.968206      7.131760
  C       1.219910     -5.990969      6.995430
  C       1.920416     -4.802131      6.727221
  S       3.679205     -4.747149      6.520997
  C       4.302378     -5.935476      7.684555
  C       3.778724     -6.092948      8.977373
  C       4.363075     -7.008560      9.853308
  C       5.481270     -7.753739      9.461101
  C       6.012428     -7.580506      8.180242
  C       5.423035     -6.681456      7.287763
  C       1.199136     -3.614218      6.544041
  C      -0.194698     -3.616269      6.647632
  H      -4.665960     -1.157269      2.707781
  H      -3.887247     -0.001099      1.592896
  H      -4.958115     -1.271316      0.955332
  H      -2.636023     -1.943023      0.552643
  H      -2.221067     -1.289410      3.485557
  H      -1.526784     -0.467862      2.069405
  H      -1.623305     -3.717943      3.897123
  H       0.344381     -5.262426      4.073345
  H       5.445260     -5.917112      1.806700
  H       7.607263     -4.718840      2.072488
  H       7.682446     -2.508942      3.229984
  H       5.581755     -1.529398      4.155976
  H       3.432729     -2.743484      3.937738
  H       2.465048     -2.855477      1.190844
  H       0.571831     -1.255165      1.133636
  H      -8.594067     -4.064433      5.352925
  H      -7.460368     -5.433628      5.459137
  H      -8.519826     -5.257980      4.039075
  H      -6.400303     -3.211589      4.896386
  H      -6.655773     -2.104421      2.835568
  H      -8.239697     -2.267970      3.631404
  H      -6.156017     -3.179935      0.736833
  H      -7.009377     -4.265086     -1.345211
  H     -11.754853     -6.720778     -3.166659
  H     -12.868871     -8.868505     -2.599190
  H     -12.112280    -10.190306     -0.621760
  H     -10.206142     -9.361490      0.759227
  H      -9.067060     -7.235620      0.174624
  H     -10.852010     -4.803697      0.530028
  H      -9.995689     -3.749127      2.600176
  H      -5.282764     -6.490375      6.331930
  H      -5.141028     -4.719888      6.374501
  H      -4.802188     -5.676455      7.844835
  H      -2.881349     -6.769187      6.611476
  H      -2.594455     -5.030556      8.235975
  H      -2.777943     -3.742336      7.030632
  H      -0.685545     -6.898564      7.378019
  H       1.766436     -6.927203      7.117149
  H       2.917590     -5.501909      9.293391
  H       3.948836     -7.130744     10.856553
  H       5.936767     -8.464665     10.152904
  H       6.884627     -8.157119      7.865099
  H       5.826318     -6.553085      6.280270
  H       1.736205     -2.690230      6.316238
  H      -0.739957     -2.678519      6.509198
  N      -3.932150     -2.854866      4.698768
  N      -4.025420     -1.837620      5.499961
  H      -4.701499     -1.836716      6.262597
  H      -3.423160     -1.023717      5.384363
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.087183637972
  N      -3.354443     -3.383205      1.880253
  C      -3.005714     -4.271779      0.764048
  C      -2.804496     -5.697998      1.244302
  N      -3.794931     -6.006598      2.308940
  C      -5.171049     -6.162379      1.759790
  C      -6.167922     -5.839018      2.852546
  N      -5.768142     -4.599381      3.535836
  Mo     -3.849301     -4.205259      3.648534
  N      -3.072405     -5.575699      4.891551
  C      -2.460883     -6.731180      4.215304
  C      -3.385021     -7.199044      3.107214
  H      -2.288387     -7.560549      4.917825
  H      -1.471383     -6.471986      3.802533
  H      -4.293738     -7.627740      3.550877
  H      -2.919474     -7.957164      2.456196
  H      -7.160626     -5.729479      2.393806
  H      -6.240262     -6.668695      3.581071
  H      -5.291206     -5.439624      0.943212
  H      -5.306327     -7.177467      1.353509
  H      -2.062646     -3.942971      0.296269
  H      -3.779601     -4.217049     -0.026787
  H      -1.805437     -5.793844      1.693098
  H      -2.887419     -6.425955      0.420321
  C      -4.214692     -1.041778      1.710523
  C      -3.012568     -1.975684      1.582746
  C      -1.830105     -1.429648      2.426857
  C      -0.645328     -2.346922      2.480436
  C      -0.679302     -3.479768      3.298976
  C       0.392165     -4.366385      3.375058
  C       1.530254     -4.142835      2.586711
  S       2.833637     -5.337820      2.663109
  C       4.308105     -4.358499      2.804142
  C       5.489992     -4.907839      2.287270
  C       6.701814     -4.235618      2.457240
  C       6.741246     -3.006351      3.118902
  C       5.559643     -2.460352      3.629470
  C       4.348110     -3.135179      3.488190
  C       1.573673     -3.022545      1.739713
  C       0.503927     -2.131965      1.704421
  C      -7.938033     -4.688962      4.771953
  C      -6.869486     -3.811876      4.115020
  C      -7.469643     -2.803208      3.091665
  C      -8.006130     -3.405973      1.821816
  C      -7.183053     -3.534588      0.693971
  C      -7.635247     -4.168102     -0.464487
  C      -8.945834     -4.659194     -0.529645
  S      -9.504456     -5.385832     -2.048136
  C     -10.296149     -6.887848     -1.520374
  C     -11.351386     -7.364050     -2.312230
  C     -11.970139     -8.574024     -1.994734
  C     -11.558515     -9.307313     -0.879647
  C     -10.508072     -8.828659     -0.090446
  C      -9.868747     -7.630924     -0.410112
  C      -9.797686     -4.491360      0.573555
  C      -9.326043     -3.880533      1.732189
  C      -4.689551     -5.596616      6.775571
  C      -3.219891     -5.700232      6.351507
  C      -2.373589     -4.706989      7.180500
  C      -0.881644     -4.747296      6.967942
  C      -0.163538     -5.945093      7.134028
  C       1.222166     -5.985197      7.018212
  C       1.942505     -4.803735      6.774017
  S       3.702326     -4.769821      6.585914
  C       4.292179     -6.013073      7.707106
  C       3.761202     -6.205705      8.990986
  C       4.324326     -7.161364      9.835770
  C       5.429976     -7.912176      9.422538
  C       5.968808     -7.704652      8.151012
  C       5.398152     -6.767279      7.287866
  C       1.239631     -3.604824      6.595804
  C      -0.154284     -3.589527      6.675572
  H      -4.660004     -1.124031      2.712352
  H      -3.905195      0.002216      1.556697
  H      -4.990453     -1.278764      0.970958
  H      -2.672787     -1.959068      0.533962
  H      -2.200685     -1.248376      3.447010
  H      -1.539571     -0.457622      2.004045
  H      -1.585714     -3.660039      3.902973
  H       0.379050     -5.200564      4.076083
  H       5.458401     -5.861283      1.756567
  H       7.617651     -4.671154      2.053847
  H       7.687416     -2.476822      3.238256
  H       5.582790     -1.508327      4.163005
  H       3.437441     -2.720010      3.921692
  H       2.452387     -2.847396      1.118049
  H       0.555702     -1.254340      1.054881
  H      -8.627932     -4.052270      5.343098
  H      -7.484288     -5.410467      5.464513
  H      -8.531642     -5.247079      4.034975
  H      -6.431391     -3.185747      4.904707
  H      -6.679670     -2.082850      2.839343
  H      -8.266967     -2.255227      3.618261
  H      -6.156933     -3.162359      0.742279
  H      -6.977323     -4.289558     -1.327349
  H     -11.687387     -6.783036     -3.173095
  H     -12.790857     -8.935858     -2.616502
  H     -12.053394    -10.245513     -0.625272
  H     -10.174005     -9.399017      0.778536
  H      -9.040243     -7.270348      0.201176
  H     -10.828295     -4.844631      0.519576
  H     -10.000857     -3.758159      2.582678
  H      -5.279635     -6.424978      6.358361
  H      -5.130504     -4.655980      6.418754
  H      -4.775816     -5.627258      7.870920
  H      -2.873973     -6.713120      6.616906
  H      -2.579825     -4.960824      8.234114
  H      -2.744919     -3.683391      7.021111
  H      -0.698962     -6.869900      7.364955
  H       1.754452     -6.929589      7.140026
  H       2.911252     -5.609231      9.325008
  H       3.904410     -7.309964     10.832393
  H       5.869277     -8.654430     10.090504
  H       6.830485     -8.286236      7.818571
  H       5.805234     -6.615533      6.285944
  H       1.790957     -2.685673      6.387647
  H      -0.684948     -2.643487      6.541035
  N      -3.967660     -2.828609      4.693988
  N      -4.080406     -1.806949      5.496891
  H      -4.745265     -1.827033      6.265479
  H      -3.501321     -0.982116      5.369185
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.088662114640
  N      -3.354635     -3.395371      1.896649
  C      -3.005031     -4.284477      0.782914
  C      -2.801328     -5.708516      1.266504
  N      -3.794006     -6.017721      2.327216
  C      -5.167494     -6.175732      1.775688
  C      -6.166830     -5.852389      2.865553
  N      -5.773252     -4.610497      3.545130
  Mo     -3.856387     -4.212135      3.663629
  N      -3.078997     -5.578544      4.907920
  C      -2.463347     -6.732822      4.236490
  C      -3.384055     -7.206377      3.128805
  H      -2.289532     -7.558320      4.943219
  H      -1.473891     -6.471513      3.824861
  H      -4.292614     -7.636387      3.571303
  H      -2.915553     -7.964301      2.479680
  H      -7.159202     -5.746776      2.405304
  H      -6.237806     -6.679899      3.596557
  H      -5.286492     -5.455537      0.956881
  H      -5.300260     -7.192116      1.371683
  H      -2.062451     -3.954033      0.315263
  H      -3.779275     -4.232189     -0.007665
  H      -1.803795     -5.801210      1.719128
  H      -2.879840     -6.438654      0.443954
  C      -4.222139     -1.057059      1.728720
  C      -3.018026     -1.987554      1.598765
  C      -1.834047     -1.439745      2.438655
  C      -0.649062     -2.356423      2.493061
  C      -0.680945     -3.485177      3.317286
  C       0.390113     -4.371823      3.394050
  C       1.525833     -4.152413      2.601330
  S       2.828698     -5.348102      2.677311
  C       4.305436     -4.368707      2.791324
  C       5.481394     -4.925396      2.269428
  C       6.695580     -4.253509      2.420700
  C       6.742917     -3.016948      3.067564
  C       5.566934     -2.462977      3.581834
  C       4.353441     -3.137505      3.459801
  C       1.567992     -3.035064      1.750959
  C       0.498736     -2.144335      1.714434
  C      -7.947112     -4.706530      4.772652
  C      -6.876887     -3.826191      4.123173
  C      -7.472676     -2.814545      3.100791
  C      -7.998649     -3.411767      1.824272
  C      -7.167072     -3.532280      0.702201
  C      -7.607689     -4.163578     -0.461422
  C      -8.915431     -4.660009     -0.538261
  S      -9.460188     -5.380296     -2.064659
  C     -10.276713     -6.873075     -1.549203
  C     -11.331419     -7.331676     -2.351667
  C     -11.967255     -8.535499     -2.045968
  C     -11.573995     -9.279437     -0.931601
  C     -10.524797     -8.817712     -0.131199
  C      -9.868109     -7.626708     -0.439403
  C      -9.775795     -4.500404      0.559253
  C      -9.315354     -3.892340      1.723533
  C      -4.690863     -5.591965      6.795565
  C      -3.222176     -5.692970      6.368646
  C      -2.375670     -4.691919      7.186881
  C      -0.884323     -4.732400      6.972319
  C      -0.165956     -5.930295      7.134636
  C       1.219381     -5.969883      7.016976
  C       1.939067     -4.787934      6.774402
  S       3.698040     -4.753430      6.579493
  C       4.292326     -5.994221      7.700961
  C       3.792987     -6.158146      9.001091
  C       4.360023     -7.112588      9.844170
  C       5.439229     -7.890571      9.412619
  C       5.947073     -7.711836      8.124347
  C       5.371115     -6.776305      7.263168
  C       1.235821     -3.588658      6.601695
  C      -0.157599     -3.573857      6.682703
  H      -4.660959     -1.134407      2.733688
  H      -3.916894     -0.013055      1.567523
  H      -5.001719     -1.300299      0.995337
  H      -2.681662     -1.972225      0.548819
  H      -2.201762     -1.254178      3.459297
  H      -1.545312     -0.468571      2.012751
  H      -1.585282     -3.662119      3.923852
  H       0.378239     -5.202420      4.098943
  H       5.443370     -5.884013      1.748910
  H       7.606792     -4.694929      2.013661
  H       7.690743     -2.487537      3.171892
  H       5.596249     -1.504639      4.103302
  H       3.447427     -2.715533      3.895771
  H       2.445732     -2.862247      1.127437
  H       0.549699     -1.269135      1.061843
  H      -8.641038     -4.072446      5.341645
  H      -7.495846     -5.428666      5.465938
  H      -8.536388     -5.263595      4.031732
  H      -6.441454     -3.203388      4.916791
  H      -6.683466     -2.090199      2.858051
  H      -8.274922     -2.270999      3.624423
  H      -6.143185     -3.155844      0.759244
  H      -6.942583     -4.279220     -1.319339
  H     -11.653961     -6.741635     -3.211327
  H     -12.787291     -8.883687     -2.676093
  H     -12.082423    -10.212585     -0.686210
  H     -10.205232     -9.396372      0.737541
  H      -9.040438     -7.279596      0.180429
  H     -10.804495     -4.857321      0.496168
  H      -9.996802     -3.776061      2.569353
  H      -5.280922     -6.420238      6.378706
  H      -5.134014     -4.651167      6.442073
  H      -4.774615     -5.624170      7.890965
  H      -2.872229     -6.703378      6.638316
  H      -2.580115     -4.935934      8.243132
  H      -2.748601     -3.670179      7.019860
  H      -0.700797     -6.855658      7.363697
  H       1.751945     -6.914456      7.135766
  H       2.964682     -5.539952      9.349240
  H       3.964688     -7.238583     10.853696
  H       5.882064     -8.631626     10.079315
  H       6.787724     -8.314994      7.777361
  H       5.752807     -6.647939      6.248339
  H       1.786306     -2.668611      6.396628
  H      -0.688553     -2.627742      6.551194
  N      -3.982335     -2.832073      4.708789
  N      -4.102124     -1.810304      5.510831
  H      -4.723728     -1.857043      6.313399
  H      -3.565442     -0.963021      5.351081
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.089949250644
  N      -3.343716     -3.396909      1.903579
  C      -2.991873     -4.286252      0.792250
  C      -2.786716     -5.708425      1.278890
  N      -3.782867     -6.018523      2.334738
  C      -5.153371     -6.179163      1.779369
  C      -6.156700     -5.855639      2.865088
  N      -5.769970     -4.611167      3.541228
  Mo     -3.855058     -4.209198      3.668153
  N      -3.079466     -5.571884      4.914915
  C      -2.457633     -6.724435      4.248944
  C      -3.373161     -7.203529      3.139938
  H      -2.283593     -7.546548      4.959571
  H      -1.467561     -6.460502      3.840371
  H      -4.281958     -7.635372      3.579997
  H      -2.900481     -7.961009      2.493304
  H      -7.148071     -5.754106      2.401770
  H      -6.227406     -6.680930      3.598569
  H      -5.270491     -5.461551      0.958170
  H      -5.283164     -7.196855      1.377503
  H      -2.049080     -3.954391      0.325973
  H      -3.765387     -4.235993      0.000857
  H      -1.791187     -5.798173      1.736316
  H      -2.859880     -6.440364      0.457362
  C      -4.216089     -1.060136      1.736947
  C      -3.010865     -1.988606      1.606418
  C      -1.826446     -1.439985      2.444283
  C      -0.642014     -2.356886      2.500392
  C      -0.673798     -3.482124      3.329370
  C       0.396110     -4.369851      3.407311
  C       1.530570     -4.154952      2.611606
  S       2.831141     -5.353359      2.686567
  C       4.309930     -4.377238      2.802387
  C       5.481727     -4.929436      2.266936
  C       6.697911     -4.261865      2.419610
  C       6.751207     -3.033459      3.080989
  C       5.579188     -2.483397      3.607873
  C       4.363941     -3.154177      3.484652
  C       1.573296     -3.039965      1.758613
  C       0.505297     -2.148115      1.720433
  C      -7.946740     -4.710569      4.763258
  C      -6.876606     -3.828960      4.115571
  C      -7.471018     -2.820899      3.089466
  C      -7.992977     -3.422346      1.813500
  C      -7.157652     -3.547771      0.695067
  C      -7.593383     -4.185795     -0.466381
  C      -8.900126     -4.684166     -0.545217
  S      -9.439044     -5.410714     -2.070620
  C     -10.278596     -6.889191     -1.551359
  C     -11.340275     -7.333192     -2.352539
  C     -11.993121     -8.527271     -2.045333
  C     -11.610360     -9.275281     -0.930252
  C     -10.554736     -8.827597     -0.130651
  C      -9.880934     -7.646912     -0.440682
  C      -9.764109     -4.520255      0.548600
  C      -9.308315     -3.905896      1.711181
  C      -4.694599     -5.584959      6.798770
  C      -3.224594     -5.678852      6.375690
  C      -2.384997     -4.668872      7.189108
  C      -0.893024     -4.703079      6.979550
  C      -0.170197     -5.898446      7.139155
  C       1.215575     -5.931425      7.026655
  C       1.930891     -4.745439      6.792049
  S       3.690042     -4.702784      6.601258
  C       4.282008     -5.976449      7.686441
  C       3.780802     -6.176822      8.980468
  C       4.346143     -7.154746      9.797011
  C       5.425783     -7.920331      9.345433
  C       5.935285     -7.705826      8.063483
  C       5.360498     -6.746761      7.228083
  C       1.223199     -3.548259      6.624104
  C      -0.170271     -3.539975      6.699231
  H      -4.650784     -1.133164      2.743948
  H      -3.913420     -0.016337      1.570145
  H      -4.998047     -1.307788      1.007727
  H      -2.676093     -1.974045      0.555908
  H      -2.192704     -1.250840      3.465016
  H      -1.538250     -0.469543      2.016333
  H      -1.577129     -3.655498      3.937336
  H       0.383843     -5.197810      4.115090
  H       5.438878     -5.880965      1.734157
  H       7.605841     -4.699885      2.001970
  H       7.700485     -2.507067      3.186301
  H       5.613099     -1.531254      4.140083
  H       3.461177     -2.735482      3.929875
  H       2.450680     -2.870002      1.133915
  H       0.556749     -1.275014      1.065259
  H      -8.644831     -4.077006      5.327611
  H      -7.496277     -5.429241      5.460524
  H      -8.531799     -5.271177      4.021905
  H      -6.443966     -3.204795      4.909539
  H      -6.682624     -2.095538      2.847344
  H      -8.275347     -2.276883      3.609401
  H      -6.134427     -3.170409      0.753565
  H      -6.924847     -4.305521     -1.320928
  H     -11.655236     -6.739215     -3.212159
  H     -12.818373     -8.864181     -2.674600
  H     -12.132091    -10.200572     -0.683503
  H     -10.243531     -9.409485      0.738836
  H      -9.048259     -7.311022      0.178428
  H     -10.792183     -4.878417      0.483855
  H      -9.992626     -3.786191      2.554060
  H      -5.280322     -6.414389      6.378553
  H      -5.140935     -4.644889      6.447340
  H      -4.780912     -5.620152      7.893823
  H      -2.869286     -6.686184      6.649963
  H      -2.591698     -4.906049      8.246493
  H      -2.762442     -3.650049      7.014847
  H      -0.701717     -6.827104      7.361801
  H       1.751850     -6.874116      7.143409
  H       2.952373     -5.568244      9.344691
  H       3.949360     -7.308927     10.801931
  H       5.867523     -8.679783      9.991670
  H       6.776016     -8.299358      7.700773
  H       5.742796     -6.591054      6.217540
  H       1.770108     -2.624502      6.427285
  H      -0.704812     -2.595627      6.570448
  N      -3.989544     -2.826005      4.712813
  N      -4.117290     -1.804302      5.513754
  H      -4.693213     -1.875140      6.347882
  H      -3.624635     -0.936742      5.324514
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.090922170592
  N      -3.328826     -3.393978      1.913553
  C      -2.971958     -4.280092      0.802278
  C      -2.766321     -5.702127      1.287805
  N      -3.767372     -6.016184      2.336988
  C      -5.134504     -6.178176      1.775438
  C      -6.143579     -5.857834      2.856686
  N      -5.764034     -4.612978      3.534558
  Mo     -3.851042     -4.207843      3.672781
  N      -3.078773     -5.570544      4.919428
  C      -2.449834     -6.719596      4.256031
  C      -3.358770     -7.200369      3.142609
  H      -2.276881     -7.541159      4.967621
  H      -1.458521     -6.452057      3.852793
  H      -4.268370     -7.635325      3.577780
  H      -2.881051     -7.955629      2.497044
  H      -7.133186     -5.758794      2.388973
  H      -6.215302     -6.683601      3.589538
  H      -5.248951     -5.460358      0.954157
  H      -5.260815     -7.195808      1.372123
  H      -2.028101     -3.945471      0.340050
  H      -3.743074     -4.229714      0.008548
  H      -1.773327     -5.790282      1.750840
  H      -2.833029     -6.433130      0.464805
  C      -4.206343     -1.058092      1.752681
  C      -2.999482     -1.983998      1.621851
  C      -1.817247     -1.436416      2.462923
  C      -0.632710     -2.352832      2.519871
  C      -0.665348     -3.477892      3.349024
  C       0.404430     -4.365627      3.427719
  C       1.539203     -4.151092      2.632407
  S       2.839245     -5.350303      2.705788
  C       4.320258     -4.374019      2.786356
  C       5.485204     -4.936946      2.247377
  C       6.703578     -4.268103      2.373911
  C       6.765494     -3.028031      3.012151
  C       5.600072     -2.467044      3.541898
  C       4.383032     -3.138661      3.444977
  C       1.582875     -3.035873      1.780084
  C       0.515311     -2.143746      1.741289
  C      -7.944329     -4.718504      4.750500
  C      -6.874510     -3.834328      4.105879
  C      -7.468448     -2.828618      3.077585
  C      -7.988017     -3.433395      1.802375
  C      -7.150536     -3.562956      0.686205
  C      -7.583674     -4.205540     -0.473496
  C      -8.889975     -4.704749     -0.553058
  S      -9.425485     -5.436176     -2.077267
  C     -10.285265     -6.901568     -1.554330
  C     -11.355200     -7.330977     -2.352273
  C     -12.023722     -8.515635     -2.042754
  C     -11.648470     -9.268216     -0.928333
  C     -10.584846     -8.834755     -0.131688
  C      -9.895459     -7.663937     -0.444250
  C      -9.755963     -4.537247      0.538490
  C      -9.302666     -3.918421      1.699529
  C      -4.703337     -5.590866      6.794629
  C      -3.230836     -5.677215      6.379312
  C      -2.399699     -4.662778      7.195046
  C      -0.906596     -4.691875      6.993824
  C      -0.181228     -5.886000      7.149836
  C       1.205147     -5.914172      7.045204
  C       1.918229     -4.724794      6.822162
  S       3.678086     -4.675853      6.639967
  C       4.266335     -5.969274      7.703601
  C       3.768764     -6.184632      8.996465
  C       4.331016     -7.177181      9.797102
  C       5.404330     -7.942720      9.330925
  C       5.910239     -7.713650      8.050197
  C       5.338099     -6.739780      7.230407
  C       1.208052     -3.528525      6.658788
  C      -0.185667     -3.524754      6.725976
  H      -4.640568     -1.131355      2.759788
  H      -3.905713     -0.013781      1.585715
  H      -4.987954     -1.307166      1.023735
  H      -2.663397     -1.966204      0.571770
  H      -2.184943     -1.248534      3.483547
  H      -1.529118     -0.464897      2.037330
  H      -1.569193     -3.650837      3.955609
  H       0.391220     -5.193594      4.135398
  H       5.435286     -5.897511      1.731878
  H       7.606168     -4.714527      1.953797
  H       7.716292     -2.500837      3.096956
  H       5.640801     -1.505206      4.055721
  H       3.485651     -2.710628      3.892021
  H       2.460924     -2.865849      1.156417
  H       0.567613     -1.270498      1.086517
  H      -8.646692     -4.086512      5.311219
  H      -7.494378     -5.434631      5.450615
  H      -8.524924     -5.281824      4.007860
  H      -6.445483     -3.209402      4.901130
  H      -6.680811     -2.102449      2.835650
  H      -8.274200     -2.284466      3.595170
  H      -6.127540     -3.185536      0.745260
  H      -6.913136     -4.328498     -1.325928
  H     -11.664515     -6.732864     -3.210964
  H     -12.855226     -8.841285     -2.669579
  H     -12.182274    -10.186001     -0.679720
  H     -10.279653     -9.420290      0.737377
  H      -9.056682     -7.339306      0.172511
  H     -10.783716     -4.896013      0.473189
  H      -9.988555     -3.795942      2.540616
  H      -5.283737     -6.420005      6.366870
  H      -5.151313     -4.650442      6.446219
  H      -4.795511     -5.632188      7.888949
  H      -2.872005     -6.682858      6.655318
  H      -2.611702     -4.897608      8.251936
  H      -2.779813     -3.645740      7.016701
  H      -0.711107     -6.817620      7.363239
  H       1.743458     -6.855969      7.158978
  H       2.945543     -5.576086      9.372202
  H       3.937032     -7.342932     10.801192
  H       5.843922     -8.713543      9.964917
  H       6.745900     -8.307117      7.676087
  H       5.717146     -6.572837      6.220598
  H       1.753149     -2.601709      6.471992
  H      -0.722218     -2.581214      6.600317
  N      -3.994856     -2.824924      4.719783
  N      -4.131270     -1.805408      5.521700
  H      -4.669114     -1.896106      6.379014
  H      -3.677108     -0.921708      5.311904
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.091946454576
  N      -3.316072     -3.400035      1.924951
  C      -2.954946     -4.284786      0.815099
  C      -2.750537     -5.705973      1.301723
  N      -3.757297     -6.021231      2.344203
  C      -5.121187     -6.183425      1.776579
  C      -6.135641     -5.863491      2.852758
  N      -5.762124     -4.617722      3.530581
  Mo     -3.850843     -4.211402      3.679813
  N      -3.082771     -5.573097      4.927446
  C      -2.447976     -6.720271      4.268480
  C      -3.351269     -7.203779      3.152107
  H      -2.276501     -7.540011      4.982594
  H      -1.455404     -6.450700      3.869707
  H      -4.262082     -7.639996      3.583365
  H      -2.869693     -7.958453      2.508657
  H      -7.123348     -5.766523      2.380486
  H      -6.209391     -6.688587      3.586183
  H      -5.231854     -5.466482      0.954109
  H      -5.245316     -7.201409      1.373253
  H      -2.009601     -3.948995      0.356697
  H      -3.723479     -4.234529      0.018860
  H      -1.760466     -5.792910      1.771039
  H      -2.811172     -6.437326      0.478462
  C      -4.196429     -1.064215      1.766471
  C      -2.988961     -1.989019      1.636721
  C      -1.807798     -1.442594      2.479573
  C      -0.624185     -2.359907      2.538837
  C      -0.659051     -3.483098      3.370373
  C       0.409314     -4.372161      3.451629
  C       1.544975     -4.161020      2.656711
  S       2.842335     -5.363206      2.731530
  C       4.326560     -4.391062      2.802895
  C       5.485732     -4.955753      2.253568
  C       6.706983     -4.291033      2.373053
  C       6.777325     -3.053075      3.014312
  C       5.617501     -2.489989      3.553850
  C       4.397874     -3.157719      3.464126
  C       1.591151     -3.047199      1.802901
  C       0.525021     -2.153545      1.761377
  C      -7.946686     -4.725910      4.738946
  C      -6.875452     -3.840680      4.098305
  C      -7.466399     -2.835934      3.067754
  C      -7.982367     -3.442164      1.791900
  C      -7.141707     -3.574223      0.678563
  C      -7.571105     -4.219909     -0.480636
  C      -8.876921     -4.719872     -0.562896
  S      -9.407264     -5.454128     -2.087417
  C     -10.290759     -6.905007     -1.563916
  C     -11.369010     -7.316046     -2.360175
  C     -12.055733     -8.490255     -2.050947
  C     -11.690509     -9.250022     -0.938189
  C     -10.618850     -8.834485     -0.142890
  C      -9.911342     -7.674679     -0.455448
  C      -9.745996     -4.550066      0.525755
  C      -9.296314     -3.928296      1.686493
  C      -4.713927     -5.597076      6.797130
  C      -3.239794     -5.676183      6.387030
  C      -2.415997     -4.655468      7.201385
  C      -0.922641     -4.674675      7.001735
  C      -0.189625     -5.865289      7.147661
  C       1.196852     -5.883617      7.042305
  C       1.902144     -4.687951      6.828575
  S       3.661037     -4.625516      6.641849
  C       4.260531     -5.932477      7.682344
  C       3.786835     -6.154499      8.982897
  C       4.357533     -7.157032      9.764682
  C       5.416301     -7.926004      9.271849
  C       5.898645     -7.690542      7.983314
  C       5.317257     -6.706627      7.182344
  C       1.184174     -3.494861      6.676878
  C      -0.209238     -3.500632      6.744638
  H      -4.629773     -1.134835      2.774098
  H      -3.896829     -0.020054      1.596842
  H      -4.978446     -1.315471      1.038825
  H      -2.651965     -1.970292      0.586911
  H      -2.176212     -1.253403      3.499929
  H      -1.518704     -0.471078      2.054505
  H      -1.563382     -3.653097      3.976224
  H       0.393912     -5.198461      4.161111
  H       5.429051     -5.914251      1.735047
  H       7.605015     -4.738893      1.944900
  H       7.730254     -2.528984      3.093615
  H       5.664803     -1.529583      4.069675
  H       3.505070     -2.728058      3.918416
  H       2.470239     -2.879389      1.180146
  H       0.579459     -1.281448      1.105336
  H      -8.652827     -4.094495      5.295537
  H      -7.498922     -5.440243      5.442230
  H      -8.523167     -5.291025      3.994573
  H      -6.449431     -3.215940      4.895225
  H      -6.678570     -2.109340      2.827865
  H      -8.273743     -2.291266      3.582368
  H      -6.119005     -3.196586      0.739539
  H      -6.897664     -4.344998     -1.330425
  H     -11.670783     -6.711671     -3.217082
  H     -12.893505     -8.801718     -2.676551
  H     -12.238359    -10.159472     -0.689725
  H     -10.321633     -9.425750      0.724991
  H      -9.066435     -7.364224      0.160189
  H     -10.773415     -4.909268      0.458445
  H      -9.984617     -3.804098      2.525280
  H      -5.289791     -6.426406      6.363944
  H      -5.164395     -4.656718      6.451648
  H      -4.809834     -5.643270      7.890927
  H      -2.876538     -6.679478      6.665877
  H      -2.628226     -4.888402      8.258723
  H      -2.802139     -3.641205      7.020612
  H      -0.713282     -6.802165      7.352763
  H       1.741163     -6.822914      7.147477
  H       2.975529     -5.543122      9.379294
  H       3.982067     -7.327910     10.774928
  H       5.862932     -8.704502      9.891290
  H       6.722686     -8.286682      7.588413
  H       5.677260     -6.534882      6.166481
  H       1.722831     -2.562739      6.498387
  H      -0.751922     -2.559628      6.626883
  N      -4.003431     -2.828581      4.725739
  N      -4.148849     -1.809988      5.527103
  H      -4.643802     -1.918351      6.407841
  H      -3.737732     -0.911086      5.294545
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.092873318874
  N      -3.307511     -3.413664      1.941363
  C      -2.942481     -4.300820      0.835665
  C      -2.739014     -5.719537      1.328225
  N      -3.750564     -6.032085      2.366235
  C      -5.111860     -6.196472      1.794183
  C      -6.130961     -5.872967      2.864935
  N      -5.762363     -4.624234      3.538801
  Mo     -3.852494     -4.216629      3.695254
  N      -3.087875     -5.572954      4.948508
  C      -2.447623     -6.720556      4.297303
  C      -3.346332     -7.210367      3.180133
  H      -2.277354     -7.536491      5.016119
  H      -1.454043     -6.450459      3.901431
  H      -4.257960     -7.646264      3.609918
  H      -2.861506     -7.966856      2.541197
  H      -7.117007     -5.779418      2.388428
  H      -6.206536     -6.695189      3.601452
  H      -5.219452     -5.483142      0.968232
  H      -5.234417     -7.216111      1.394382
  H      -1.996014     -3.965496      0.379157
  H      -3.708880     -4.253745      0.037145
  H      -1.751408     -5.803528      1.803092
  H      -2.794307     -6.454012      0.507280
  C      -4.193075     -1.079534      1.777048
  C      -2.984039     -2.002500      1.651190
  C      -1.804095     -1.453655      2.493879
  C      -0.620807     -2.371161      2.557111
  C      -0.656352     -3.490464      3.394012
  C       0.411136     -4.380335      3.478359
  C       1.546100     -4.174484      2.681020
  S       2.840652     -5.379823      2.756723
  C       4.328930     -4.412179      2.799893
  C       5.477685     -4.983518      2.235799
  C       6.702823     -4.322403      2.333202
  C       6.787019     -3.081494      2.966933
  C       5.637396     -2.511608      3.520920
  C       4.414383     -3.175655      3.453322
  C       1.592944     -3.064403      1.822560
  C       0.528102     -2.169427      1.778147
  C      -7.952421     -4.731332      4.737370
  C      -6.877986     -3.846809      4.101187
  C      -7.463692     -2.841959      3.067801
  C      -7.970869     -3.447322      1.788165
  C      -7.123576     -3.575391      0.679473
  C      -7.544311     -4.220834     -0.482895
  C      -8.848089     -4.724769     -0.573272
  S      -9.366874     -5.458455     -2.101990
  C     -10.268913     -6.900193     -1.585135
  C     -11.349498     -7.296957     -2.385345
  C     -12.049697     -8.464601     -2.081501
  C     -11.695658     -9.231490     -0.970086
  C     -10.621842     -8.829884     -0.170603
  C      -9.900920     -7.677085     -0.477969
  C      -9.723824     -4.558872      0.510607
  C      -9.282699     -3.937107      1.674564
  C      -4.729063     -5.599504      6.809667
  C      -3.252429     -5.669813      6.407722
  C      -2.439838     -4.639512      7.220389
  C      -0.945919     -4.645584      7.024820
  C      -0.202757     -5.830457      7.164877
  C       1.184026     -5.835817      7.062223
  C       1.879103     -4.632766      6.857271
  S       3.637322     -4.553172      6.671398
  C       4.245613     -5.890474      7.667307
  C       3.786930     -6.146241      8.966970
  C       4.363651     -7.171247      9.714307
  C       5.413970     -7.929534      9.188047
  C       5.881391     -7.660861      7.900580
  C       5.293467     -6.653980      7.133655
  C       1.150946     -3.444986      6.712697
  C      -0.242320     -3.463509      6.777602
  H      -4.625439     -1.144855      2.785406
  H      -3.895613     -0.035796      1.601246
  H      -4.975312     -1.336359      1.051586
  H      -2.646487     -1.985773      0.601486
  H      -2.173071     -1.260928      3.513549
  H      -1.514758     -0.483210      2.066396
  H      -1.560505     -3.656300      4.000794
  H       0.395015     -5.203471      4.191541
  H       5.409816     -5.944150      1.722667
  H       7.592674     -4.775462      1.893664
  H       7.742758     -2.560270      3.029062
  H       5.695661     -1.548614      4.030692
  H       3.529979     -2.740465      3.918500
  H       2.471617     -2.900577      1.198204
  H       0.583152     -1.300421      1.118127
  H      -8.661895     -4.099254      5.288938
  H      -7.508361     -5.444149      5.444493
  H      -8.524818     -5.297876      3.991002
  H      -6.455087     -3.222238      4.899826
  H      -6.675490     -2.113874      2.833794
  H      -8.274815     -2.298466      3.577740
  H      -6.102436     -3.194550      0.746530
  H      -6.865345     -4.342812     -1.328709
  H     -11.642696     -6.686534     -3.240879
  H     -12.889103     -8.765094     -2.710217
  H     -12.253879    -10.135729     -0.725855
  H     -10.333498     -9.426812      0.696349
  H      -9.054405     -7.377588      0.140845
  H     -10.749740     -4.921028      0.437096
  H      -9.976141     -3.815937      2.509504
  H      -5.297912     -6.431324      6.372234
  H      -5.182995     -4.661076      6.463352
  H      -4.830702     -5.647720      7.902854
  H      -2.883700     -6.669376      6.692765
  H      -2.653588     -4.869079      8.278231
  H      -2.833972     -3.629335      7.034542
  H      -0.718338     -6.773298      7.362588
  H       1.736309     -6.770934      7.162226
  H       2.982527     -5.543317      9.389495
  H       3.999848     -7.368353     10.724005
  H       5.865658     -8.725624      9.780840
  H       6.698657     -8.248457      7.479737
  H       5.641397     -6.456159      6.118432
  H       1.681431     -2.506805      6.541757
  H      -0.793089     -2.526629      6.664743
  N      -4.012072     -2.828726      4.735645
  N      -4.164971     -1.807933      5.532255
  H      -4.619180     -1.926265      6.433506
  H      -3.793158     -0.898110      5.276769
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.093639739822
  N      -3.296402     -3.417223      1.958356
  C      -2.926825     -4.305611      0.856066
  C      -2.726995     -5.722969      1.352474
  N      -3.745300     -6.033156      2.383923
  C      -5.103210     -6.197016      1.804948
  C      -6.128075     -5.870743      2.869281
  N      -5.763861     -4.620620      3.541651
  Mo     -3.855166     -4.214266      3.709145
  N      -3.097875     -5.568434      4.967023
  C      -2.453030     -6.716319      4.322470
  C      -3.346024     -7.209246      3.202384
  H      -2.286135     -7.529911      5.044766
  H      -1.457530     -6.446381      3.931394
  H      -4.259834     -7.644156      3.628472
  H      -2.858101     -7.967145      2.567422
  H      -7.111513     -5.778447      2.387099
  H      -6.207787     -6.691157      3.607406
  H      -5.205498     -5.485578      0.976703
  H      -5.224730     -7.217413      1.406622
  H      -1.977966     -3.971308      0.403748
  H      -3.689544     -4.259249      0.053976
  H      -1.742722     -5.806243      1.834227
  H      -2.776826     -6.459141      0.532633
  C      -4.181674     -1.082457      1.788858
  C      -2.972842     -2.006155      1.668687
  C      -1.794902     -1.457950      2.514237
  C      -0.613557     -2.377557      2.583131
  C      -0.653500     -3.493807      3.423976
  C       0.411852     -4.385736      3.513788
  C       1.548700     -4.185668      2.717578
  S       2.839014     -5.395394      2.797475
  C       4.332236     -4.434499      2.812368
  C       5.470842     -5.016472      2.238677
  C       6.700435     -4.360904      2.314805
  C       6.798845     -3.115001      2.936455
  C       5.659169     -2.534323      3.499672
  C       4.432154     -3.192715      3.453546
  C       1.599886     -3.078597      1.855618
  C       0.537503     -2.181050      1.806146
  C      -7.960309     -4.724056      4.728661
  C      -6.881947     -3.841564      4.096441
  C      -7.461411     -2.839391      3.057195
  C      -7.961594     -3.448513      1.776647
  C      -7.108147     -3.581045      0.673275
  C      -7.522076     -4.231599     -0.488603
  C      -8.825081     -4.736621     -0.584156
  S      -9.334307     -5.477209     -2.112715
  C     -10.243672     -6.913933     -1.594911
  C     -11.326720     -7.305865     -2.394065
  C     -12.031632     -8.470529     -2.089660
  C     -11.679956     -9.238818     -0.978535
  C     -10.603874     -8.841770     -0.179880
  C      -9.878194     -7.692287     -0.488046
  C      -9.706796     -4.566521      0.494161
  C      -9.272448     -3.939520      1.657794
  C      -4.751036     -5.597903      6.817937
  C      -3.271739     -5.661309      6.425452
  C      -2.469324     -4.624568      7.239225
  C      -0.975071     -4.618218      7.047063
  C      -0.222778     -5.798251      7.177663
  C       1.164080     -5.791756      7.076235
  C       1.849815     -4.581614      6.882432
  S       3.606921     -4.485917      6.694625
  C       4.225558     -5.856666      7.637255
  C       3.792146     -6.146744      8.938334
  C       4.376308     -7.197105      9.643388
  C       5.409604     -7.947111      9.073460
  C       5.852103     -7.644608      7.784769
  C       5.255943     -6.611842      7.059787
  C       1.112458     -3.398234      6.748806
  C      -0.280506     -3.428354      6.811983
  H      -4.616133     -1.143224      2.796554
  H      -3.883375     -0.039556      1.609581
  H      -4.962645     -1.341613      1.062915
  H      -2.632276     -1.991052      0.619900
  H      -2.166414     -1.262113      3.532525
  H      -1.502735     -0.488638      2.085992
  H      -1.559393     -3.655111      4.028885
  H       0.392135     -5.206142      4.230062
  H       5.391577     -5.980918      1.734459
  H       7.582306     -4.822299      1.867970
  H       7.757869     -2.598149      2.981927
  H       5.728638     -1.567126      3.999940
  H       3.555917     -2.748867      3.925769
  H       2.480164     -2.919066      1.232442
  H       0.596156     -1.314407      1.143371
  H      -8.673502     -4.090187      5.273336
  H      -7.520857     -5.434215      5.441297
  H      -8.527973     -5.293251      3.980743
  H      -6.462827     -3.215615      4.895939
  H      -6.671917     -2.111883      2.825815
  H      -8.275230     -2.294070      3.560894
  H      -6.087442     -3.199888      0.744368
  H      -6.838006     -4.357170     -1.329754
  H     -11.618277     -6.693952     -3.249049
  H     -12.872868     -8.767379     -2.717622
  H     -12.241810    -10.140653     -0.733838
  H     -10.317477     -9.439852      0.686891
  H      -9.029882     -7.396437      0.130005
  H     -10.732090     -4.929526      0.416655
  H      -9.970519     -3.815254      2.488377
  H      -5.313824     -6.430848      6.374992
  H      -5.206600     -4.660335      6.471313
  H      -4.859410     -5.649073      7.910343
  H      -2.899585     -6.658255      6.715170
  H      -2.684466     -4.853921      8.296891
  H      -2.870624     -3.617624      7.051508
  H      -0.730969     -6.746964      7.365917
  H       1.723488     -6.723418      7.167874
  H       3.001588     -5.550403      9.394944
  H       4.032171     -7.420838     10.654401
  H       5.867512     -8.763109      9.633467
  H       6.655882     -8.225486      7.330049
  H       5.583875     -6.387390      6.043539
  H       1.635431     -2.454274      6.586878
  H      -0.838591     -2.494915      6.706768
  N      -4.021837     -2.823616      4.745730
  N      -4.182148     -1.801711      5.539187
  H      -4.605317     -1.927149      6.454472
  H      -3.839230     -0.884869      5.268795
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.094446102367
  N      -3.284929     -3.419649      1.975931
  C      -2.910886     -4.308768      0.876708
  C      -2.715038     -5.724987      1.376342
  N      -3.740285     -6.033103      2.400822
  C      -5.094716     -6.195893      1.814752
  C      -6.125355     -5.867169      2.872683
  N      -5.765448     -4.615997      3.544025
  Mo     -3.857979     -4.211280      3.722986
  N      -3.108338     -5.563962      4.984769
  C      -2.459058     -6.711919      4.346542
  C      -3.346318     -7.207379      3.223338
  H      -2.295752     -7.523427      5.072038
  H      -1.461592     -6.442134      3.960461
  H      -4.262404     -7.641321      3.645455
  H      -2.855407     -7.966505      2.592085
  H      -7.106102     -5.775817      2.384788
  H      -6.209385     -6.686063      3.612048
  H      -5.191464     -5.485981      0.984544
  H      -5.215382     -7.216846      1.417441
  H      -1.959563     -3.975417      0.428835
  H      -3.669850     -4.262624      0.071039
  H      -1.734267     -5.807892      1.865125
  H      -2.759357     -6.462492      0.557314
  C      -4.169729     -1.084034      1.802419
  C      -2.961246     -2.008546      1.687522
  C      -1.785243     -1.461592      2.536208
  C      -0.606004     -2.383502      2.610329
  C      -0.650525     -3.497007      3.454655
  C       0.412496     -4.391211      3.549517
  C       1.551191     -4.196839      2.754469
  S       2.836995     -5.411243      2.837862
  C       4.335026     -4.457812      2.823967
  C       5.462499     -5.050031      2.238926
  C       6.696481     -4.400621      2.293234
  C       6.809979     -3.150696      2.904012
  C       5.681205     -2.559602      3.478196
  C       4.450297     -3.211766      3.454077
  C       1.606909     -3.092444      1.889509
  C       0.547191     -2.192111      1.835389
  C      -7.968260     -4.715796      4.719367
  C      -6.885883     -3.835337      4.091325
  C      -7.458950     -2.835772      3.046313
  C      -7.952312     -3.448728      1.765015
  C      -7.092808     -3.586174      0.667025
  C      -7.500071     -4.242130     -0.494076
  C      -8.802337     -4.748135     -0.594575
  S      -9.302091     -5.496123     -2.122604
  C     -10.216854     -6.928855     -1.603441
  C     -11.303730     -7.315834     -2.399686
  C     -12.011920     -8.478296     -2.094465
  C     -11.659790     -9.248890     -0.985162
  C     -10.580079     -8.856518     -0.189166
  C      -9.851073     -7.709572     -0.498461
  C      -9.689923     -4.573397      0.478115
  C      -9.262220     -3.940846      1.641130
  C      -4.773455     -5.596540      6.825333
  C      -3.291613     -5.653213      6.442298
  C      -2.499082     -4.610424      7.257152
  C      -1.004587     -4.592424      7.068481
  C      -0.243798     -5.767858      7.189581
  C       1.143043     -5.750223      7.089539
  C       1.819995     -4.533515      6.906991
  S       3.575914     -4.422615      6.717448
  C       4.204329     -5.823850      7.607312
  C       3.796724     -6.146537      8.908993
  C       4.387817     -7.219926      9.572223
  C       5.403070     -7.960992      8.959846
  C       5.820116     -7.626356      7.670696
  C       5.216203     -6.570052      6.987262
  C       1.074078     -3.354320      6.784331
  C      -0.318512     -3.395290      6.845705
  H      -4.606212     -1.140498      2.809439
  H      -3.870466     -0.041968      1.619991
  H      -4.949524     -1.345173      1.075985
  H      -2.617694     -1.994595      0.639659
  H      -2.159228     -1.263062      3.553207
  H      -1.490106     -0.493242      2.107703
  H      -1.558127     -3.653773      4.057641
  H       0.389054     -5.209121      4.268560
  H       5.371116     -6.017494      1.742666
  H       7.569609     -4.870041      1.837734
  H       7.772219     -2.638677      2.932410
  H       5.762575     -1.588977      3.969894
  H       3.582998     -2.759612      3.934678
  H       2.488793     -2.937119      1.267578
  H       0.609601     -1.327585      1.170242
  H      -8.685157     -4.080162      5.257077
  H      -7.533575     -5.423334      5.437485
  H      -8.531138     -5.287566      3.969852
  H      -6.470505     -3.208166      4.891759
  H      -6.668088     -2.108961      2.817495
  H      -8.275311     -2.288477      3.543762
  H      -6.072485     -3.204874      0.742005
  H      -6.810949     -4.371667     -1.330472
  H     -11.595836     -6.701727     -3.252855
  H     -12.856068     -8.771409     -2.720224
  H     -12.224144    -10.148943     -0.739768
  H     -10.293434     -9.456457      0.676200
  H      -8.999894     -7.417457      0.117356
  H     -10.714614     -4.937174      0.396806
  H      -9.964828     -3.813186      2.467320
  H      -5.330359     -6.430166      6.376443
  H      -5.230425     -4.659522      6.478956
  H      -4.888545     -5.651286      7.916877
  H      -2.916291     -6.647659      6.736482
  H      -2.715843     -4.839299      8.314654
  H      -2.907021     -3.606599      7.067402
  H      -0.745020     -6.722049      7.368264
  H       1.709080     -6.678588      7.172836
  H       3.020815     -5.557273      9.398697
  H       4.063757     -7.468974     10.583918
  H       5.866820     -8.795075      9.487413
  H       6.609605     -8.200022      7.183046
  H       5.523706     -6.320323      5.970629
  H       1.589974     -2.404974      6.631568
  H      -0.883408     -2.465120      6.748179
  N      -4.031731     -2.818247      4.756311
  N      -4.199571     -1.795604      5.546959
  H      -4.588512     -1.927644      6.476385
  H      -3.888214     -0.872126      5.261395
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.095125116412
  N      -3.275507     -3.424112      1.990202
  C      -2.897693     -4.313689      0.893586
  C      -2.704724     -5.728719      1.395979
  N      -3.735818     -6.035363      2.414345
  C      -5.087259     -6.197214      1.822366
  C      -6.122578     -5.866994      2.875087
  N      -5.766705     -4.614960      3.545604
  Mo     -3.860545     -4.210945      3.733989
  N      -3.116233     -5.562113      4.998371
  C      -2.463375     -6.710083      4.365431
  C      -3.346191     -7.208000      3.240230
  H      -2.302614     -7.519515      5.093834
  H      -1.464482     -6.440356      3.983037
  H      -4.264036     -7.641153      3.659321
  H      -2.852954     -7.968157      2.611956
  H      -7.101191     -5.776703      2.382648
  H      -6.209794     -6.684757      3.615371
  H      -5.179499     -5.488426      0.990661
  H      -5.207077     -7.218577      1.425697
  H      -1.944482     -3.980802      0.449369
  H      -3.653647     -4.267926      0.085057
  H      -1.726989     -5.810979      1.890846
  H      -2.744067     -6.467435      0.577722
  C      -4.160237     -1.087722      1.813209
  C      -2.952067     -2.012884      1.702670
  C      -1.777199     -1.466806      2.553242
  C      -0.599685     -2.390655      2.631942
  C      -0.648151     -3.501335      3.479794
  C       0.412787     -4.397392      3.579625
  C       1.553451     -4.208180      2.786166
  S       2.835641     -5.426202      2.875093
  C       4.337463     -4.479054      2.844575
  C       5.462039     -5.084860      2.267912
  C       6.698852     -4.440062      2.311681
  C       6.817959     -3.181390      2.903045
  C       5.691964     -2.576585      3.468346
  C       4.458349     -3.223879      3.455103
  C       1.613406     -3.106336      1.918293
  C       0.555696     -2.203866      1.859124
  C      -7.974358     -4.713060      4.711709
  C      -6.889091     -3.833553      4.087470
  C      -7.457144     -2.835711      3.038375
  C      -7.945032     -3.451174      1.756200
  C      -7.080732     -3.592036      0.662445
  C      -7.482583     -4.252025     -0.498200
  C      -8.784201     -4.758967     -0.602836
  S      -9.276242     -5.512195     -2.130733
  C     -10.202713     -6.937193     -1.611198
  C     -11.291273     -7.317526     -2.408279
  C     -12.007395     -8.475136     -2.102974
  C     -11.661688     -9.246937     -0.992539
  C     -10.580526     -8.860869     -0.195442
  C      -9.843537     -7.719207     -0.505049
  C      -9.676416     -4.581110      0.465477
  C      -9.254072     -3.944465      1.628180
  C      -4.788202     -5.595109      6.833384
  C      -3.305052     -5.647219      6.455520
  C      -2.518370     -4.599576      7.269011
  C      -1.024079     -4.572631      7.080192
  C      -0.256085     -5.744228      7.192047
  C       1.130502     -5.717466      7.089785
  C       1.799748     -4.495508      6.914113
  S       3.554128     -4.372205      6.718677
  C       4.192558     -5.793014      7.569440
  C       3.798036     -6.144885      8.867520
  C       4.396305     -7.232137      9.500855
  C       5.406138     -7.958304      8.862204
  C       5.810106     -7.594884      7.576690
  C       5.198521     -6.524398      6.922789
  C       1.046513     -3.319913      6.802246
  C      -0.345516     -3.369761      6.865582
  H      -4.597972     -1.139969      2.819878
  H      -3.860275     -0.046424      1.627442
  H      -4.939434     -1.350907      1.086887
  H      -2.606488     -2.000246      0.655424
  H      -2.152795     -1.265379      3.569214
  H      -1.479696     -0.499422      2.124027
  H      -1.556982     -3.653921      4.081349
  H       0.385951     -5.212614      4.301583
  H       5.366164     -6.059184      1.786131
  H       7.569688     -4.920119      1.862904
  H       7.782380     -2.673066      2.923074
  H       5.777667     -1.598704      3.944712
  H       3.593199     -2.760650      3.928828
  H       2.497119     -2.954570      1.298048
  H       0.621596     -1.341308      1.191747
  H      -8.694455     -4.076517      5.244097
  H      -7.543307     -5.418675      5.433927
  H      -8.533248     -5.286762      3.960688
  H      -6.476698     -3.205837      4.888989
  H      -6.665322     -2.109152      2.812002
  H      -8.275568     -2.287120      3.531085
  H      -6.060754     -3.210491      0.740579
  H      -6.789363     -4.384353     -1.330790
  H     -11.578616     -6.701977     -3.262018
  H     -12.852733     -8.763222     -2.729479
  H     -12.232204    -10.143087     -0.747060
  H     -10.298986     -9.461855      0.670882
  H      -8.991186     -7.432147      0.111524
  H     -10.700599     -4.945614      0.381047
  H      -9.960323     -3.814475      2.450907
  H      -5.341715     -6.428675      6.380281
  H      -5.246321     -4.658022      6.488523
  H      -4.906894     -5.653171      7.924400
  H      -2.927127     -6.639659      6.753114
  H      -2.734554     -4.827129      8.326994
  H      -2.931558     -3.598242      7.077738
  H      -0.751144     -6.702782      7.364356
  H       1.702246     -6.643022      7.165199
  H       3.026619     -5.567250      9.377779
  H       4.082477     -7.503898     10.509935
  H       5.875848     -8.803340      9.366590
  H       6.595076     -8.156872      7.068577
  H       5.495179     -6.252173      5.908686
  H       1.556097     -2.366218      6.655698
  H      -0.916230     -2.442404      6.775216
  N      -4.041236     -2.816333      4.764247
  N      -4.216521     -1.793224      5.552546
  H      -4.574652     -1.930215      6.493570
  H      -3.935411     -0.864288      5.253547
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.095817989739
  N      -3.269080     -3.425768      1.994322
  C      -2.892140     -4.311775      0.895695
  C      -2.700079     -5.727240      1.395266
  N      -3.733052     -6.035929      2.410195
  C      -5.083695     -6.194799      1.817108
  C      -6.119827     -5.866715      2.869639
  N      -5.765801     -4.616072      3.542126
  Mo     -3.860295     -4.213439      3.734038
  N      -3.116307     -5.567297      4.993415
  C      -2.461592     -6.712574      4.359537
  C      -3.344178     -7.209388      3.233872
  H      -2.300754     -7.522431      5.087498
  H      -1.462642     -6.441301      3.978409
  H      -4.261956     -7.643493      3.652006
  H      -2.850808     -7.968286      2.604105
  H      -7.098186     -5.776118      2.376660
  H      -6.207232     -6.685875      3.608379
  H      -5.174668     -5.484344      0.986720
  H      -5.204292     -7.215204      1.418033
  H      -1.938905     -3.977803      0.452269
  H      -3.648505     -4.263592      0.087666
  H      -1.723586     -5.810348      1.892286
  H      -2.737301     -6.464348      0.575379
  C      -4.154567     -1.087736      1.825521
  C      -2.947393     -2.013373      1.711188
  C      -1.769751     -1.471622      2.560475
  C      -0.594265     -2.398495      2.635246
  C      -0.644053     -3.508991      3.483086
  C       0.413814     -4.408613      3.579483
  C       1.553094     -4.223511      2.783419
  S       2.829224     -5.448503      2.868451
  C       4.337247     -4.510732      2.855531
  C       5.465743     -5.125564      2.296449
  C       6.706145     -4.489167      2.356204
  C       6.825319     -3.229791      2.945868
  C       5.695501     -2.615731      3.493125
  C       4.457903     -3.254717      3.464179
  C       1.614940     -3.121326      1.916211
  C       0.560019     -2.215171      1.859869
  C      -7.973040     -4.717768      4.708555
  C      -6.888087     -3.836561      4.086335
  C      -7.456465     -2.837031      3.039337
  C      -7.945040     -3.450860      1.756714
  C      -7.081491     -3.591153      0.662371
  C      -7.483721     -4.250929     -0.498129
  C      -8.785044     -4.758774     -0.602073
  S      -9.276914     -5.511682     -2.130143
  C     -10.208054     -6.933678     -1.610922
  C     -11.305407     -7.303684     -2.400600
  C     -12.024567     -8.459577     -2.095955
  C     -11.673113     -9.239477     -0.993120
  C     -10.583394     -8.863379     -0.203033
  C      -9.843385     -7.723806     -0.512522
  C      -9.676398     -4.581965      0.467042
  C      -9.253669     -3.945234      1.629467
  C      -4.793426     -5.613451      6.823632
  C      -3.309157     -5.655903      6.449962
  C      -2.530360     -4.606176      7.267618
  C      -1.036067     -4.566672      7.081340
  C      -0.258426     -5.733153      7.178464
  C       1.128156     -5.693171      7.078869
  C       1.787138     -4.463269      6.920625
  S       3.540178     -4.321013      6.726097
  C       4.192393     -5.747489      7.556397
  C       3.810530     -6.112889      8.854372
  C       4.418817     -7.203029      9.472529
  C       5.426536     -7.918480      8.818654
  C       5.817868     -7.541583      7.533107
  C       5.195901     -6.468124      6.894214
  C       1.024026     -3.292793      6.824649
  C      -0.367299     -3.355315      6.885053
  H      -4.589401     -1.138904      2.833366
  H      -3.854507     -0.046737      1.638485
  H      -4.936190     -1.350475      1.101778
  H      -2.604407     -1.998279      0.663062
  H      -2.142364     -1.270686      3.577769
  H      -1.471200     -0.503885      2.132683
  H      -1.551054     -3.658607      4.087131
  H       0.385411     -5.223858      4.301092
  H       5.370054     -6.100239      1.815472
  H       7.579925     -4.976297      1.921115
  H       7.792740     -2.727964      2.978381
  H       5.781007     -1.637039      3.967734
  H       3.589269     -2.784397      3.923960
  H       2.497675     -2.972293      1.293983
  H       0.627391     -1.352591      1.192761
  H      -8.694360     -4.082557      5.240835
  H      -7.542069     -5.423510      5.430646
  H      -8.530849     -5.291219      3.956643
  H      -6.475353     -3.211087      4.889350
  H      -6.664967     -2.109818      2.814024
  H      -8.274648     -2.288951      3.533044
  H      -6.061608     -3.209510      0.739793
  H      -6.790642     -4.382756     -1.330867
  H     -11.597300     -6.681408     -3.247798
  H     -12.876674     -8.739765     -2.716749
  H     -12.245833    -10.134267     -0.748042
  H     -10.297509     -9.470765      0.657309
  H      -8.984342     -7.444609      0.098229
  H     -10.700361     -4.947113      0.383435
  H      -9.959410     -3.815929      2.452664
  H      -5.342153     -6.444819      6.361013
  H      -5.254522     -4.674890      6.486774
  H      -4.915123     -5.682352      7.913668
  H      -2.926679     -6.647188      6.745637
  H      -2.747054     -4.837164      8.324795
  H      -2.949957     -3.607179      7.078870
  H      -0.745419     -6.698153      7.336641
  H       1.707616     -6.614852      7.141931
  H       3.041020     -5.543403      9.376411
  H       4.114958     -7.485432     10.481679
  H       5.904523     -8.765785      9.311226
  H       6.600825     -8.095277      7.013090
  H       5.481805     -6.185359      5.879848
  H       1.525246     -2.332738      6.692514
  H      -0.945679     -2.431762      6.806122
  N      -4.044149     -2.819443      4.766861
  N      -4.224669     -1.798535      5.556476
  H      -4.545203     -1.942565      6.509910
  H      -3.978877     -0.863606      5.245225
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.096539493637
  N      -3.263655     -3.431045      2.004883
  C      -2.882717     -4.318576      0.910168
  C      -2.690527     -5.731171      1.415418
  N      -3.728393     -6.037794      2.424994
  C      -5.076283     -6.197724      1.827718
  C      -6.116214     -5.869026      2.876045
  N      -5.767969     -4.616296      3.545864
  Mo     -3.864545     -4.210015      3.742961
  N      -3.119877     -5.557896      5.005086
  C      -2.462252     -6.704415      4.378526
  C      -3.342215     -7.207315      3.254003
  H      -2.302010     -7.509819      5.111585
  H      -1.462783     -6.433793      3.998389
  H      -4.260646     -7.640226      3.671879
  H      -2.847231     -7.968519      2.628156
  H      -7.093329     -5.782171      2.379792
  H      -6.204093     -6.686658      3.616482
  H      -5.164757     -5.489319      0.995309
  H      -5.195473     -7.219049      1.430299
  H      -1.928945     -3.983984      0.468297
  H      -3.637410     -4.273936      0.100313
  H      -1.716845     -5.810540      1.918396
  H      -2.721454     -6.471344      0.597919
  C      -4.156677     -1.094715      1.828563
  C      -2.947751     -2.018140      1.718735
  C      -1.770374     -1.473036      2.565910
  C      -0.594875     -2.399861      2.644566
  C      -0.644410     -3.504842      3.499833
  C       0.413518     -4.403931      3.601306
  C       1.552393     -4.224556      2.803295
  S       2.827325     -5.450618      2.895989
  C       4.338853     -4.518175      2.878056
  C       5.469441     -5.148524      2.340751
  C       6.712189     -4.516625      2.398997
  C       6.832029     -3.246700      2.965408
  C       5.700223     -2.617079      3.490292
  C       4.459917     -3.250921      3.462788
  C       1.613449     -3.128609      1.928276
  C       0.558749     -2.222323      1.866859
  C      -7.978420     -4.720140      4.705934
  C      -6.892665     -3.838063      4.086490
  C      -7.458637     -2.840342      3.036723
  C      -7.941464     -3.456141      1.752910
  C      -7.073802     -3.596501      0.661849
  C      -7.470347     -4.258908     -0.499012
  C      -8.770107     -4.770113     -0.606870
  S      -9.253782     -5.526153     -2.135963
  C     -10.195274     -6.942012     -1.618733
  C     -11.298170     -7.301323     -2.405507
  C     -12.024034     -8.453542     -2.102482
  C     -11.673756     -9.239781     -1.003842
  C     -10.578763     -8.873930     -0.216204
  C      -9.832087     -7.738510     -0.524524
  C      -9.665424     -4.593891      0.459024
  C      -9.248326     -3.954096      1.621793
  C      -4.798307     -5.595000      6.835283
  C      -3.314243     -5.638196      6.462077
  C      -2.535067     -4.584681      7.273036
  C      -1.040989     -4.546226      7.085823
  C      -0.263310     -5.713157      7.174359
  C       1.123106     -5.672300      7.072567
  C       1.781662     -4.441524      6.920064
  S       3.533747     -4.297637      6.719017
  C       4.186982     -5.740859      7.518893
  C       3.807817     -6.129170      8.810894
  C       4.415375     -7.231506      9.407329
  C       5.420090     -7.936563      8.737633
  C       5.808612     -7.537095      7.458003
  C       5.187039     -6.451037      6.840403
  C       1.018327     -3.270486      6.833775
  C      -0.372633     -3.333511      6.896414
  H      -4.590681     -1.139246      2.836966
  H      -3.858959     -0.054418      1.633982
  H      -4.938621     -1.363871      1.107568
  H      -2.605429     -2.005658      0.670273
  H      -2.142301     -1.267286      3.582657
  H      -1.472243     -0.506734      2.134343
  H      -1.550326     -3.649509      4.105971
  H       0.385367     -5.213816      4.329082
  H       5.373517     -6.131705      1.877372
  H       7.587410     -5.015985      1.981020
  H       7.801433     -2.748631      2.996883
  H       5.786040     -1.629596      3.946286
  H       3.589595     -2.767968      3.905471
  H       2.495749     -2.983883      1.304384
  H       0.626091     -1.364204      1.194026
  H      -8.703571     -4.085285      5.233467
  H      -7.549219     -5.423055      5.431854
  H      -8.531961     -5.296587      3.953194
  H      -6.482701     -3.212085      4.890455
  H      -6.667589     -2.111739      2.814077
  H      -8.279439     -2.292644      3.526632
  H      -6.054939     -3.212804      0.742044
  H      -6.773533     -4.390464     -1.328694
  H     -11.589262     -6.673544     -3.248889
  H     -12.880327     -8.725626     -2.721120
  H     -12.251525    -10.131683     -0.760052
  H     -10.293993     -9.486385      0.640906
  H      -8.968875     -7.467387      0.083981
  H     -10.688246     -4.961564      0.372620
  H      -9.957368     -3.824986      2.442185
  H      -5.348349     -6.423201      6.368696
  H      -5.257908     -4.653885      6.503231
  H      -4.920434     -5.668720      7.924992
  H      -2.931092     -6.627923      6.762150
  H      -2.752427     -4.807509      8.331923
  H      -2.953585     -3.586507      7.078213
  H      -0.749810     -6.679302      7.326760
  H       1.702663     -6.594264      7.127922
  H       3.040707     -5.567948      9.345264
  H       4.113780     -7.531855     10.411973
  H       5.898042     -8.793539      9.213256
  H       6.588836     -8.082738      6.925556
  H       5.469535     -6.150533      5.830162
  H       1.518807     -2.309382      6.707208
  H      -0.951310     -2.409685      6.823166
  N      -4.057894     -2.811366      4.769521
  N      -4.249599     -1.788831      5.554004
  H      -4.528990     -1.934198      6.520154
  H      -4.044601     -0.849857      5.225453
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.097391418653
  N      -3.250851     -3.436875      2.008329
  C      -2.864870     -4.320300      0.913789
  C      -2.668518     -5.731097      1.419845
  N      -3.710025     -6.041999      2.423126
  C      -5.055310     -6.204160      1.822879
  C      -6.098984     -5.881844      2.869376
  N      -5.760464     -4.628148      3.540043
  Mo     -3.860328     -4.213252      3.741201
  N      -3.108198     -5.555999      4.999467
  C      -2.444713     -6.699922      4.377092
  C      -3.322373     -7.208650      3.253632
  H      -2.281830     -7.501906      5.113361
  H      -1.445954     -6.425971      3.997517
  H      -4.239495     -7.644106      3.671572
  H      -2.824738     -7.969191      2.628891
  H      -7.075655     -5.800809      2.371084
  H      -6.183758     -6.700810      3.608788
  H      -5.144342     -5.495063      0.991151
  H      -5.171255     -7.225209      1.423346
  H      -1.912147     -3.980696      0.473386
  H      -3.619178     -4.278302      0.103346
  H      -1.697440     -5.805289      1.928383
  H      -2.690680     -6.471687      0.602279
  C      -4.161991     -1.104420      1.833167
  C      -2.948186     -2.020775      1.723945
  C      -1.772187     -1.471577      2.569886
  C      -0.593520     -2.394861      2.646016
  C      -0.637398     -3.497706      3.504596
  C       0.422509     -4.394790      3.602895
  C       1.557505     -4.215856      2.799358
  S       2.832577     -5.442306      2.888727
  C       4.346469     -4.513371      2.887590
  C       5.480791     -5.148869      2.364212
  C       6.725208     -4.521767      2.435506
  C       6.843565     -3.251480      3.001450
  C       5.708203     -2.616586      3.511893
  C       4.465654     -3.245411      3.471076
  C       1.612878     -3.121980      1.921613
  C       0.556313     -2.217423      1.862746
  C      -7.971580     -4.744747      4.697739
  C      -6.889478     -3.856666      4.080733
  C      -7.458973     -2.861464      3.030784
  C      -7.937369     -3.480007      1.746645
  C      -7.067571     -3.619393      0.657159
  C      -7.459590     -4.285461     -0.503046
  C      -8.757147     -4.802172     -0.612169
  S      -9.233971     -5.562984     -2.141020
  C     -10.224240     -6.944955     -1.623304
  C     -11.322554     -7.286019     -2.424243
  C     -12.083099     -8.415166     -2.118867
  C     -11.772203     -9.194809     -1.003898
  C     -10.682184     -8.846249     -0.201564
  C      -9.901019     -7.735078     -0.512159
  C      -9.654368     -4.628264      0.452419
  C      -9.241636     -3.984420      1.614523
  C      -4.789575     -5.594098      6.827782
  C      -3.305238     -5.631765      6.456747
  C      -2.530540     -4.572898      7.263219
  C      -1.035468     -4.534637      7.083966
  C      -0.257117     -5.701355      7.165320
  C       1.129878     -5.657936      7.071098
  C       1.787724     -4.425310      6.932196
  S       3.539810     -4.275946      6.736342
  C       4.193366     -5.727098      7.521365
  C       3.821679     -6.119174      8.814308
  C       4.427309     -7.227496      9.401103
  C       5.423189     -7.934652      8.720416
  C       5.804184     -7.531591      7.439636
  C       5.184049     -6.439353      6.831537
  C       1.023503     -3.254282      6.854153
  C      -0.367333     -3.319293      6.910111
  H      -4.594090     -1.145553      2.842344
  H      -3.870450     -0.063524      1.632659
  H      -4.944070     -1.381147      1.115344
  H      -2.608117     -2.005311      0.674642
  H      -2.142726     -1.266902      3.587546
  H      -1.478515     -0.503695      2.138499
  H      -1.539102     -3.641374      4.116092
  H       0.398378     -5.202852      4.332827
  H       5.386430     -6.132158      1.900671
  H       7.603077     -5.025298      2.028301
  H       7.814468     -2.757165      3.043473
  H       5.792590     -1.628524      3.966857
  H       3.592300     -2.758332      3.902798
  H       2.492069     -2.977320      1.293306
  H       0.619393     -1.361085      1.187276
  H      -8.702829     -4.113795      5.221547
  H      -7.540459     -5.443288      5.426755
  H      -8.519067     -5.326109      3.944432
  H      -6.483191     -3.230306      4.886123
  H      -6.671301     -2.128728      2.809567
  H      -8.282909     -2.317036      3.519207
  H      -6.050095     -3.232426      0.737964
  H      -6.760331     -4.415834     -1.330850
  H     -11.583018     -6.661987     -3.280244
  H     -12.935327     -8.673667     -2.748801
  H     -12.376798    -10.068354     -0.758737
  H     -10.428523     -9.453879      0.668612
  H      -9.041712     -7.477647      0.107715
  H     -10.675434     -5.000683      0.365632
  H      -9.952474     -3.856855      2.433575
  H      -5.338178     -6.417028      6.350566
  H      -5.249674     -4.649253      6.506864
  H      -4.913334     -5.680792      7.916366
  H      -2.918382     -6.619167      6.759815
  H      -2.754868     -4.784417      8.323103
  H      -2.947183     -3.576111      7.057619
  H      -0.742906     -6.669552      7.305858
  H       1.710024     -6.579780      7.119798
  H       3.061714     -5.556182      9.356946
  H       4.131870     -7.530954     10.406616
  H       5.900419     -8.796220      9.188396
  H       6.577153     -8.079037      6.898592
  H       5.459049     -6.135925      5.820163
  H       1.523068     -2.291296      6.739171
  H      -0.946675     -2.395557      6.841483
  N      -4.066739     -2.812633      4.765606
  N      -4.274836     -1.791902      5.547571
  H      -4.491878     -1.940432      6.529235
  H      -4.118545     -0.848999      5.203320
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.098049789807
  N      -3.249154     -3.437545      2.014267
  C      -2.862961     -4.322487      0.922533
  C      -2.667941     -5.730780      1.433918
  N      -3.712986     -6.038191      2.433471
  C      -5.057015     -6.199490      1.832230
  C      -6.101927     -5.875535      2.876900
  N      -5.767027     -4.619908      3.543807
  Mo     -3.868151     -4.203492      3.745303
  N      -3.112715     -5.539718      5.004037
  C      -2.449148     -6.686217      4.389018
  C      -3.327756     -7.200816      3.269145
  H      -2.286189     -7.482984      5.130961
  H      -1.450372     -6.414506      4.007902
  H      -4.244981     -7.633459      3.689573
  H      -2.831320     -7.964948      2.647689
  H      -7.078394     -5.798120      2.377494
  H      -6.186021     -6.692842      3.618283
  H      -5.144703     -5.492286      0.998849
  H      -5.174164     -7.221192      1.434321
  H      -1.910217     -3.983570      0.481558
  H      -3.617349     -4.282642      0.111984
  H      -1.699091     -5.802270      1.946857
  H      -2.685681     -6.474395      0.618861
  C      -4.168620     -1.106524      1.831437
  C      -2.953402     -2.020830      1.726207
  C      -1.776955     -1.468924      2.569375
  C      -0.598315     -2.392455      2.646033
  C      -0.640367     -3.490797      3.510714
  C       0.418336     -4.389368      3.608136
  C       1.550185     -4.216538      2.798933
  S       2.822210     -5.446276      2.888704
  C       4.339446     -4.522970      2.902254
  C       5.478996     -5.170053      2.404932
  C       6.725162     -4.548205      2.488936
  C       6.840666     -3.271852      3.041701
  C       5.700276     -2.625411      3.525518
  C       4.455301     -3.248509      3.471866
  C       1.604041     -3.126739      1.916305
  C       0.548564     -2.220735      1.857276
  C      -7.977970     -4.738864      4.701120
  C      -6.896548     -3.849673      4.084776
  C      -7.466763     -2.854182      3.035510
  C      -7.943740     -3.471917      1.750523
  C      -7.074432     -3.607247      0.660175
  C      -7.464955     -4.273089     -0.500515
  C      -8.760585     -4.794878     -0.609245
  S      -9.234214     -5.555197     -2.139302
  C     -10.197402     -6.956836     -1.623298
  C     -11.320335     -7.287557     -2.393594
  C     -12.060009     -8.431255     -2.090706
  C     -11.703204     -9.235775     -1.007726
  C     -10.588647     -8.897427     -0.235250
  C      -9.828438     -7.771713     -0.544804
  C      -9.657421     -4.625291      0.456307
  C      -9.246220     -3.980751      1.618524
  C      -4.792808     -5.562434      6.834732
  C      -3.309300     -5.604141      6.462295
  C      -2.531088     -4.540990      7.258115
  C      -1.035373     -4.511901      7.082072
  C      -0.262861     -5.682564      7.158074
  C       1.124503     -5.645316      7.065123
  C       1.788328     -4.415451      6.931850
  S       3.540471     -4.272004      6.733350
  C       4.187637     -5.740460      7.490967
  C       3.823668     -6.144873      8.782222
  C       4.422476     -7.266939      9.349249
  C       5.404338     -7.975711      8.650093
  C       5.777553     -7.560702      7.370872
  C       5.163649     -6.454300      6.782356
  C       1.029866     -3.240210      6.860884
  C      -0.360997     -3.298709      6.916149
  H      -4.599216     -1.139273      2.841387
  H      -3.879221     -0.066915      1.621583
  H      -4.951674     -1.390300      1.117533
  H      -2.615235     -2.007546      0.676121
  H      -2.145741     -1.260944      3.587143
  H      -1.484239     -0.501913      2.135178
  H      -1.538285     -3.628637      4.128049
  H       0.395473     -5.193712      4.342132
  H       5.387336     -6.158084      1.951042
  H       7.606888     -5.060860      2.102073
  H       7.813169     -2.781752      3.093851
  H       5.782111     -1.632205      3.969527
  H       3.577466     -2.751977      3.883066
  H       2.481006     -2.986345      1.283924
  H       0.610468     -1.367935      1.177298
  H      -8.711744     -4.108514      5.222109
  H      -7.546946     -5.434764      5.432693
  H      -8.522960     -5.322852      3.948123
  H      -6.490441     -3.224284      4.890865
  H      -6.680347     -2.119561      2.816011
  H      -8.291716     -2.310997      3.523667
  H      -6.058137     -3.217211      0.740252
  H      -6.765348     -4.399798     -1.328577
  H     -11.616308     -6.644184     -3.223252
  H     -12.931660     -8.681755     -2.696764
  H     -12.291157    -10.121015     -0.764175
  H     -10.299387     -9.524497      0.609597
  H      -8.949824     -7.521996      0.050592
  H     -10.677212     -5.001173      0.370211
  H      -9.957049     -3.856314      2.438012
  H      -5.345376     -6.379590      6.352481
  H      -5.249370     -4.613298      6.521328
  H      -4.915863     -5.655997      7.922820
  H      -2.923391     -6.590080      6.771391
  H      -2.760203     -4.736224      8.320206
  H      -2.941121     -3.544287      7.039165
  H      -0.753028     -6.649258      7.292774
  H       1.699993     -6.570241      7.108788
  H       3.074950     -5.580654      9.339013
  H       4.133392     -7.580113     10.353581
  H       5.876953     -8.848022      9.102535
  H       6.539281     -8.109475      6.815502
  H       5.431079     -6.141172      5.772008
  H       1.533806     -2.278908      6.751328
  H      -0.935776     -2.371937      6.850855
  N      -4.079967     -2.797058      4.762957
  N      -4.298735     -1.774631      5.539306
  H      -4.456916     -1.918729      6.532887
  H      -4.171226     -0.832351      5.181424
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.098673449531
  N      -3.239923     -3.439784      2.015420
  C      -2.849966     -4.324979      0.926737
  C      -2.652400     -5.730100      1.443761
  N      -3.700873     -6.037273      2.438706
  C      -5.042730     -6.202197      1.835651
  C      -6.090674     -5.880281      2.877856
  N      -5.764285     -4.621384      3.540785
  Mo     -3.868301     -4.196836      3.743451
  N      -3.105263     -5.523175      5.003075
  C      -2.437846     -6.670706      4.396785
  C      -3.315076     -7.194385      3.280263
  H      -2.272957     -7.461218      5.145026
  H      -1.439605     -6.398569      4.014643
  H      -4.231334     -7.626781      3.702893
  H      -2.817234     -7.960954      2.662783
  H      -7.066755     -5.810141      2.376430
  H      -6.171915     -6.696077      3.621296
  H      -5.130995     -5.497079      1.000572
  H      -5.157568     -7.224880      1.439147
  H      -1.897906     -3.983828      0.485943
  H      -3.603870     -4.289573      0.115461
  H      -1.686023     -5.795627      1.961950
  H      -2.662467     -6.476878      0.631348
  C      -4.176128     -1.113561      1.821831
  C      -2.956008     -2.021463      1.723613
  C      -1.782917     -1.462253      2.566267
  C      -0.600662     -2.381253      2.644873
  C      -0.637270     -3.475555      3.515306
  C       0.423869     -4.371427      3.612487
  C       1.552406     -4.199884      2.798373
  S       2.827046     -5.426941      2.888761
  C       4.342184     -4.500989      2.925267
  C       5.490352     -5.149316      2.449556
  C       6.734521     -4.526245      2.551456
  C       6.840040     -3.247469      3.100762
  C       5.691290     -2.599861      3.562566
  C       4.447626     -3.223920      3.490885
  C       1.600981     -3.113726      1.911192
  C       0.543066     -2.210469      1.851506
  C      -7.976519     -4.745849      4.694792
  C      -6.897554     -3.854267      4.077815
  C      -7.469663     -2.864926      3.023985
  C      -7.940876     -3.489908      1.740412
  C      -7.068239     -3.628398      0.653100
  C      -7.452933     -4.302515     -0.504686
  C      -8.746207     -4.830275     -0.613970
  S      -9.211085     -5.601570     -2.141170
  C     -10.205031     -6.979865     -1.620459
  C     -11.332873     -7.293241     -2.390570
  C     -12.094667     -8.421053     -2.082312
  C     -11.754874     -9.225699     -0.994056
  C     -10.635491     -8.904073     -0.221260
  C      -9.853460     -7.795127     -0.536432
  C      -9.646280     -4.658319      0.448405
  C      -9.240730     -4.005195      1.607828
  C      -4.785458     -5.531197      6.835134
  C      -3.302511     -5.575677      6.462195
  C      -2.521835     -4.507437      7.246968
  C      -1.024835     -4.491090      7.079163
  C      -0.261236     -5.667404      7.152695
  C       1.126857     -5.639882      7.065207
  C       1.800159     -4.414656      6.939040
  S       3.553218     -4.281051      6.743534
  C       4.188640     -5.768144      7.474418
  C       3.832946     -6.181782      8.765067
  C       4.420876     -7.319186      9.312551
  C       5.384101     -8.034260      8.594065
  C       5.749086     -7.610426      7.315428
  C       5.145372     -6.488234      6.746386
  C       1.050586     -3.233299      6.872401
  C      -0.340610     -3.281798      6.922936
  H      -4.607125     -1.138168      2.831695
  H      -3.892051     -0.074572      1.601916
  H      -4.957762     -1.407883      1.110699
  H      -2.617752     -2.009399      0.673398
  H      -2.152674     -1.253011      3.583519
  H      -1.494343     -0.494745      2.130149
  H      -1.531248     -3.610832      4.138073
  H       0.405229     -5.172146      4.350610
  H       5.406975     -6.139076      1.997747
  H       7.622784     -5.039969      2.181331
  H       7.811199     -2.756428      3.167092
  H       5.765021     -1.604597      4.003381
  H       3.562757     -2.726203      3.885341
  H       2.475723     -2.973811      1.275577
  H       0.600901     -1.360741      1.167336
  H      -8.716130     -4.116500      5.208739
  H      -7.544796     -5.434540      5.432766
  H      -8.515337     -5.337493      3.943361
  H      -6.495126     -3.225360      4.882888
  H      -6.686157     -2.127269      2.804056
  H      -8.298099     -2.323027      3.507756
  H      -6.053368     -3.234707      0.733358
  H      -6.749996     -4.431325     -1.329619
  H     -11.615374     -6.648732     -3.223989
  H     -12.969935     -8.658522     -2.688395
  H     -12.359819    -10.098332     -0.746595
  H     -10.359812     -9.531579      0.627779
  H      -8.971052     -7.558522      0.058753
  H     -10.664253     -5.039094      0.362279
  H      -9.954253     -3.879058      2.424712
  H      -5.341137     -6.342258      6.346427
  H      -5.238916     -4.577727      6.530265
  H      -4.908412     -5.633172      7.922495
  H      -2.917019     -6.559653      6.778104
  H      -2.759702     -4.682621      8.310784
  H      -2.922627     -3.510954      7.010269
  H      -0.758399     -6.631350      7.280680
  H       1.695151     -6.569281      7.106438
  H       3.099201     -5.612604      9.336605
  H       4.138569     -7.639689     10.316490
  H       5.848915     -8.918507      9.031186
  H       6.496134     -8.164123      6.745191
  H       5.405051     -6.167702      5.736441
  H       1.561728     -2.275031      6.769099
  H      -0.908283     -2.350518      6.859344
  N      -4.091159     -2.785246      4.753386
  N      -4.326410     -1.761910      5.523498
  H      -4.408742     -1.898623      6.527438
  H      -4.213382     -0.821823      5.154666
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.099188466597
  N      -3.231283     -3.439489      2.012392
  C      -2.838694     -4.326103      0.927036
  C      -2.638929     -5.728019      1.450262
  N      -3.689950     -6.034011      2.441920
  C      -5.029986     -6.203239      1.837743
  C      -6.080435     -5.882152      2.877637
  N      -5.761709     -4.619512      3.535458
  Mo     -3.868296     -4.187273      3.738185
  N      -3.098254     -5.503201      5.000232
  C      -2.427448     -6.652321      4.402960
  C      -3.303314     -7.185268      3.289895
  H      -2.260878     -7.436503      5.157511
  H      -1.429661     -6.380180      4.019676
  H      -4.218637     -7.617088      3.714979
  H      -2.804161     -7.954590      2.676791
  H      -7.056295     -5.819464      2.374690
  H      -6.158600     -6.695670      3.623952
  H      -5.119140     -5.500912      1.000459
  H      -5.142616     -7.227238      1.443625
  H      -1.887295     -3.983697      0.485744
  H      -3.592381     -4.295158      0.115324
  H      -1.674509     -5.787876      1.972617
  H      -2.642667     -6.478282      0.640921
  C      -4.181262     -1.117710      1.805838
  C      -2.956954     -2.020313      1.715775
  C      -1.787666     -1.453904      2.558599
  C      -0.602213     -2.368681      2.640519
  C      -0.634283     -3.458629      3.516899
  C       0.429157     -4.351790      3.615179
  C       1.555018     -4.181949      2.797039
  S       2.832699     -5.405819      2.889225
  C       4.344419     -4.475769      2.950300
  C       5.501752     -5.122899      2.495372
  C       6.742761     -4.497027      2.616358
  C       6.836576     -3.216697      3.164280
  C       5.678942     -2.570407      3.605077
  C       4.437785     -3.197070      3.514179
  C       1.599129     -3.099857      1.904866
  C       0.538997     -2.199229      1.843397
  C      -7.973313     -4.750162      4.689374
  C      -6.898211     -3.855706      4.070024
  C      -7.474802     -2.871985      3.013355
  C      -7.944142     -3.503021      1.732059
  C      -7.072340     -3.641369      0.644047
  C      -7.454954     -4.321994     -0.510554
  C      -8.745529     -4.857324     -0.616118
  S      -9.206578     -5.637796     -2.139786
  C     -10.213903     -7.004072     -1.612905
  C     -11.349732     -7.306697     -2.375269
  C     -12.120770     -8.426632     -2.060749
  C     -11.781945     -9.233224     -0.973724
  C     -10.654585     -8.921925     -0.208191
  C      -9.863568     -7.821441     -0.530037
  C      -9.644927     -4.685953      0.446853
  C      -9.241345     -4.025729      1.602950
  C      -4.778954     -5.494277      6.833159
  C      -3.296504     -5.543942      6.460019
  C      -2.511733     -4.472313      7.234500
  C      -1.013481     -4.471272      7.075588
  C      -0.261082     -5.654562      7.147440
  C       1.127766     -5.639551      7.066418
  C       1.812934     -4.420418      6.947626
  S       3.567380     -4.299622      6.758247
  C       4.187368     -5.806543      7.461377
  C       3.838752     -6.230343      8.750683
  C       4.413143     -7.384393      9.277360
  C       5.356190     -8.106214      8.539072
  C       5.714266     -7.672591      7.261846
  C       5.123437     -6.533213      6.713602
  C       1.074559     -3.231649      6.884234
  C      -0.316985     -3.267454      6.929051
  H      -4.613257     -1.133586      2.815329
  H      -3.901448     -0.079792      1.575694
  H      -4.961175     -1.422179      1.097151
  H      -2.617541     -2.010450      0.665793
  H      -2.159305     -1.243016      3.574868
  H      -1.502426     -0.486287      2.120362
  H      -1.525083     -3.591265      4.144103
  H       0.414091     -5.148703      4.357502
  H       5.428016     -6.113737      2.044196
  H       7.638026     -5.009882      2.262274
  H       7.805469     -2.723490      3.245670
  H       5.743232     -1.573861      4.044448
  H       3.545477     -2.700150      3.892682
  H       2.472166     -2.960837      1.266683
  H       0.593388     -1.352817      1.154863
  H      -8.717707     -4.122243      5.198152
  H      -7.539307     -5.431994      5.432364
  H      -8.507342     -5.349046      3.940284
  H      -6.498411     -3.223274      4.873524
  H      -6.694883     -2.131142      2.791320
  H      -8.305406     -2.331913      3.495482
  H      -6.059265     -3.242482      0.721058
  H      -6.751932     -4.450323     -1.335509
  H     -11.631176     -6.659986     -3.207281
  H     -13.002204     -8.656111     -2.660918
  H     -12.393857    -10.099622     -0.721525
  H     -10.379934     -9.551195      0.639842
  H      -8.974901     -7.592806      0.058911
  H     -10.660904     -5.072689      0.364026
  H      -9.954507     -3.900159      2.420223
  H      -5.338621     -6.298977      6.338728
  H      -5.227993     -4.536334      6.535750
  H      -4.902143     -5.603435      7.919797
  H      -2.913284     -6.526637      6.782670
  H      -2.758695     -4.627701      8.299453
  H      -2.901639     -3.475727      6.980398
  H      -0.767043     -6.614657      7.268966
  H       1.686962     -6.574455      7.106311
  H       3.121164     -5.655907      9.337321
  H       4.136625     -7.712944     10.280284
  H       5.811014     -9.003437      8.959955
  H       6.445609     -8.231458      6.676503
  H       5.376737     -6.204348      5.704808
  H       1.594846     -2.277581      6.787282
  H      -0.875583     -2.330595      6.867011
  N      -4.100458     -2.769852      4.739168
  N      -4.351062     -1.744535      5.502284
  H      -4.352346     -1.870301      6.511357
  H      -4.230127     -0.808967      5.123730
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.099643500575
  N      -3.226855     -3.438905      2.012154
  C      -2.832845     -4.328331      0.930617
  C      -2.630799     -5.726669      1.461178
  N      -3.683441     -6.030250      2.451039
  C      -5.022157     -6.204414      1.846762
  C      -6.074498     -5.882757      2.884530
  N      -5.762384     -4.615905      3.535933
  Mo     -3.871333     -4.175997      3.736846
  N      -3.093631     -5.480188      5.002594
  C      -2.420284     -6.631829      4.414957
  C      -3.295529     -7.174899      3.306395
  H      -2.251707     -7.409026      5.176295
  H      -1.423149     -6.360351      4.029543
  H      -4.209750     -7.605508      3.734933
  H      -2.795579     -7.947671      2.698203
  H      -7.050268     -5.827486      2.380338
  H      -6.149768     -6.693133      3.634594
  H      -5.112591     -5.505685      1.006595
  H      -5.132917     -7.230097      1.456165
  H      -1.882364     -3.985504      0.487656
  H      -3.586936     -4.302428      0.119073
  H      -1.667764     -5.780682      1.986603
  H      -2.629410     -6.481122      0.655657
  C      -4.190246     -1.122329      1.790037
  C      -2.961571     -2.019466      1.709018
  C      -1.796318     -1.445067      2.551781
  C      -0.607516     -2.355368      2.637604
  C      -0.634613     -3.440499      3.520471
  C       0.431177     -4.330892      3.619783
  C       1.553833     -4.163293      2.796856
  S       2.834754     -5.383834      2.890097
  C       4.342331     -4.448970      2.972971
  C       5.507800     -5.093181      2.534735
  C       6.745184     -4.463612      2.672300
  C       6.827763     -3.182548      3.220430
  C       5.662235     -2.539309      3.644406
  C       4.424158     -3.169527      3.536793
  C       1.593093     -3.085694      1.899188
  C       0.530799     -2.187652      1.836099
  C      -7.975283     -4.747213      4.686918
  C      -6.901841     -3.852775      4.064798
  C      -7.479205     -2.877012      3.001400
  C      -7.941820     -3.517381      1.722389
  C      -7.065572     -3.660597      0.638605
  C      -7.441483     -4.350501     -0.512580
  C      -8.729816     -4.891216     -0.619274
  S      -9.180983     -5.683853     -2.139560
  C     -10.207143     -7.034459     -1.608412
  C     -11.349887     -7.322656     -2.365746
  C     -12.134683     -8.431776     -2.046403
  C     -11.802296     -9.241086     -0.959491
  C     -10.667872     -8.943886     -0.198636
  C      -9.863452     -7.854788     -0.525575
  C      -9.633586     -4.715647      0.439261
  C      -9.236555     -4.045773      1.592095
  C      -4.772458     -5.449355      6.838371
  C      -3.291062     -5.507272      6.463245
  C      -2.499421     -4.432809      7.225412
  C      -1.000230     -4.449256      7.073944
  C      -0.260683     -5.640419      7.143972
  C       1.128791     -5.640016      7.068607
  C       1.827457     -4.428151      6.956617
  S       3.583342     -4.322071      6.774046
  C       4.186090     -5.850712      7.444693
  C       3.845782     -6.287758      8.731850
  C       4.405276     -7.460157      9.233615
  C       5.325566     -8.187412      8.472255
  C       5.675708     -7.740876      7.197368
  C       5.099128     -6.582492      6.674083
  C       1.101938     -3.231078      6.896331
  C      -0.289817     -3.252179      6.936207
  H      -4.623362     -1.128732      2.799060
  H      -3.914874     -0.085765      1.548720
  H      -4.968259     -1.437815      1.084084
  H      -2.620647     -2.012820      0.659400
  H      -2.170084     -1.232136      3.566868
  H      -1.514491     -0.477611      2.110841
  H      -1.522106     -3.570451      4.152369
  H       0.420041     -5.123780      4.366484
  H       5.443276     -6.084455      2.083041
  H       7.646687     -4.974235      2.331056
  H       7.793991     -2.686476      3.314896
  H       5.717483     -1.542161      4.083641
  H       3.525253     -2.674780      3.902534
  H       2.464036     -2.948068      1.257818
  H       0.581341     -1.344986      1.142701
  H      -8.724440     -4.118567      5.187755
  H      -7.541140     -5.420877      5.437230
  H      -8.503998     -5.354445      3.940792
  H      -6.505362     -3.215002      4.865586
  H      -6.701714     -2.133983      2.777993
  H      -8.313374     -2.337299      3.477763
  H      -6.053964     -3.258073      0.716303
  H      -6.734541     -4.481951     -1.333700
  H     -11.625892     -6.673184     -3.197389
  H     -13.021455     -8.650381     -2.642737
  H     -12.424676    -10.098946     -0.703717
  H     -10.398474     -9.575600      0.649245
  H      -8.969231     -7.637096      0.059176
  H     -10.647888     -5.106566      0.355743
  H      -9.953225     -3.916960      2.405778
  H      -5.338017     -6.247309      6.339906
  H      -5.215807     -4.486638      6.547858
  H      -4.894706     -5.564173      7.924532
  H      -2.911539     -6.488937      6.793361
  H      -2.754176     -4.566909      8.291556
  H      -2.877331     -3.436248      6.953337
  H      -0.776573     -6.595802      7.259942
  H       1.677444     -6.581156      7.107393
  H       3.146399     -5.709111      9.336125
  H       4.135450     -7.799167     10.234864
  H       5.769306     -9.098961      8.873757
  H       6.389576     -8.303750      6.594546
  H       5.345642     -6.242604      5.667340
  H       1.632658     -2.282108      6.805189
  H      -0.837874     -2.308980      6.876108
  N      -4.111092     -2.751762      4.726949
  N      -4.376386     -1.722908      5.482069
  H      -4.297558     -1.834745      6.490338
  H      -4.237171     -0.794096      5.091674
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.100078805787
  N      -3.215255     -3.435402      2.006313
  C      -2.818074     -4.330007      0.931152
  C      -2.613494     -5.723325      1.472682
  N      -3.668867     -6.023110      2.459899
  C      -5.005050     -6.205549      1.853984
  C      -6.061096     -5.882395      2.887405
  N      -5.758705     -4.609183      3.529302
  Mo     -3.871025     -4.158198      3.729650
  N      -3.085522     -5.445633      5.003665
  C      -2.407841     -6.601047      4.430427
  C      -3.279905     -7.158245      3.326497
  H      -2.237937     -7.368715      5.201099
  H      -1.410915     -6.330574      4.043787
  H      -4.193293     -7.587305      3.758207
  H      -2.777426     -7.935680      2.726308
  H      -7.036215     -5.837822      2.380865
  H      -6.132729     -6.687644      3.643355
  H      -5.096563     -5.512574      1.009237
  H      -5.112003     -7.233964      1.469183
  H      -1.868147     -3.987287      0.486939
  H      -3.571500     -4.311427      0.118777
  H      -1.652567     -5.769303      2.002601
  H      -2.605094     -6.483853      0.672877
  C      -4.192020     -1.124944      1.759185
  C      -2.958589     -2.016436      1.693579
  C      -1.800478     -1.431321      2.538497
  C      -0.607844     -2.335872      2.633308
  C      -0.630879     -3.413773      3.525424
  C       0.437912     -4.300129      3.630310
  C       1.558704     -4.136054      2.804256
  S       2.844538     -5.351072      2.903878
  C       4.344877     -4.407838      3.014932
  C       5.521520     -5.045659      2.597488
  C       6.752737     -4.409170      2.756681
  C       6.818588     -3.127616      3.306045
  C       5.642181     -2.490964      3.709227
  C       4.409627     -3.127990      3.579855
  C       1.593999     -3.065352      1.898356
  C       0.528944     -2.171005      1.829190
  C      -7.970382     -4.746424      4.680872
  C      -6.902809     -3.849321      4.052728
  C      -7.487109     -2.884331      2.983158
  C      -7.947273     -3.535973      1.708897
  C      -7.072695     -3.679534      0.623799
  C      -7.445927     -4.379718     -0.521983
  C      -8.730161     -4.931646     -0.622088
  S      -9.176703     -5.738204     -2.136421
  C     -10.214442     -7.076475     -1.596207
  C     -11.363895     -7.357524     -2.345718
  C     -12.156561     -8.458513     -2.017150
  C     -11.824913     -9.265942     -0.928718
  C     -10.683664     -8.975561     -0.175286
  C      -9.871695     -7.895130     -0.511737
  C      -9.632523     -4.756429      0.437644
  C      -9.238043     -4.075409      1.584889
  C      -4.764419     -5.381781      6.840027
  C      -3.283870     -5.453741      6.464899
  C      -2.482572     -4.376661      7.211842
  C      -0.982334     -4.418459      7.072800
  C      -0.262031     -5.620897      7.143709
  C       1.128066     -5.642434      7.078116
  C       1.846714     -4.441886      6.974515
  S       3.604795     -4.358502      6.804858
  C       4.180100     -5.919393      7.423599
  C       3.852976     -6.379405      8.706257
  C       4.389362     -7.579164      9.167319
  C       5.273925     -8.311506      8.369353
  C       5.611571     -7.842541      7.099296
  C       5.057226     -6.655751      6.616854
  C       1.140462     -3.232924      6.914875
  C      -0.251394     -3.232110      6.945744
  H      -4.629208     -1.118334      2.766348
  H      -3.920494     -0.090760      1.503735
  H      -4.965952     -1.454026      1.055024
  H      -2.612703     -2.015488      0.645469
  H      -2.179615     -1.214849      3.550813
  H      -1.521590     -0.464684      2.093792
  H      -1.516208     -3.540120      4.160537
  H       0.430023     -5.086961      4.383467
  H       5.470597     -6.037168      2.144517
  H       7.662887     -4.914847      2.431410
  H       7.780203     -2.626174      3.417498
  H       5.684034     -1.493482      4.149172
  H       3.501658     -2.638147      3.929821
  H       2.464098     -2.930039      1.255325
  H       0.576341     -1.333832      1.128962
  H      -8.725457     -4.118871      5.174117
  H      -7.532522     -5.409181      5.438715
  H      -8.493044     -5.364865      3.939691
  H      -6.510274     -3.204090      4.849339
  H      -6.715011     -2.137228      2.754691
  H      -8.324361     -2.346866      3.456606
  H      -6.064073     -3.268638      0.695852
  H      -6.739576     -4.510594     -1.343730
  H     -11.638842     -6.708900     -3.178316
  H     -13.048541     -8.671997     -2.607517
  H     -12.453162    -10.117394     -0.665961
  H     -10.415113     -9.606126      0.673688
  H      -8.972065     -7.682615      0.066551
  H     -10.643831     -5.156097      0.359656
  H      -9.953798     -3.946926      2.399416
  H      -5.337971     -6.171179      6.337268
  H      -5.198280     -4.412992      6.555375
  H      -4.887484     -5.501161      7.925592
  H      -2.911690     -6.434422      6.806167
  H      -2.748696     -4.482409      8.278545
  H      -2.842841     -3.380338      6.915468
  H      -0.792742     -6.568760      7.253203
  H       1.660886     -6.592531      7.118036
  H       3.182151     -5.796935      9.338644
  H       4.130021     -7.936178     10.165049
  H       5.700223     -9.244518      8.739208
  H       6.298180     -8.408969      6.468770
  H       5.293730     -6.296931      5.614391
  H       1.686709     -2.292038      6.830545
  H      -0.783616     -2.279838      6.885850
  N      -4.121389     -2.724861      4.703734
  N      -4.407541     -1.690250      5.447222
  H      -4.261128     -1.781950      6.451066
  H      -4.259308     -0.768986      5.039827
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.100467826916
  N      -3.209501     -3.431626      2.004205
  C      -2.812199     -4.334610      0.936847
  C      -2.605582     -5.721727      1.492525
  N      -3.662272     -6.014319      2.479728
  C      -4.996946     -6.205972      1.874667
  C      -6.055056     -5.878201      2.904368
  N      -5.760287     -4.597448      3.533175
  Mo     -3.875550     -4.135346      3.728155
  N      -3.080364     -5.402301      5.012702
  C      -2.400618     -6.563981      4.456494
  C      -3.271676     -7.137624      3.360234
  H      -2.229125     -7.319935      5.238297
  H      -1.404185     -6.296841      4.066295
  H      -4.183894     -7.563083      3.797805
  H      -2.768286     -7.921818      2.769630
  H      -7.030045     -5.844782      2.396460
  H      -6.122979     -6.676253      3.668279
  H      -5.090391     -5.520634      1.023856
  H      -5.101334     -7.237877      1.498226
  H      -1.863296     -3.994269      0.488677
  H      -3.566440     -4.324635      0.125080
  H      -1.645829     -5.759137      2.025163
  H      -2.592324     -6.490268      0.700437
  C      -4.200084     -1.129304      1.725952
  C      -2.961364     -2.014308      1.677855
  C      -1.810628     -1.416573      2.523863
  C      -0.613844     -2.314932      2.628402
  C      -0.631563     -3.384188      3.531421
  C       0.439994     -4.266749      3.640986
  C       1.557328     -4.108012      2.809555
  S       2.848235     -5.317402      2.914637
  C       4.339253     -4.364699      3.061265
  C       5.529191     -4.994264      2.669569
  C       6.752204     -4.349570      2.856509
  C       6.797257     -3.068099      3.408282
  C       5.607890     -2.439936      3.785796
  C       4.382775     -3.085109      3.628598
  C       1.587720     -3.045440      1.894083
  C       0.520119     -2.154494      1.819463
  C      -7.973917     -4.729736      4.680970
  C      -6.908244     -3.835834      4.045142
  C      -7.492817     -2.886650      2.961942
  C      -7.941422     -3.556418      1.693126
  C      -7.058753     -3.709834      0.616006
  C      -7.420379     -4.426638     -0.523027
  C      -8.701022     -4.986852     -0.624783
  S      -9.130891     -5.814923     -2.132242
  C     -10.189725     -7.133915     -1.585212
  C     -11.345393     -7.401004     -2.329877
  C     -12.153478     -8.488568     -1.993572
  C     -11.830396     -9.295557     -0.902335
  C     -10.682568     -9.018912     -0.153499
  C      -9.855661     -7.952491     -0.497820
  C      -9.611318     -4.802966      0.426644
  C      -9.228233     -4.104722      1.567463
  C      -4.754439     -5.292780      6.853113
  C      -3.276025     -5.385159      6.474836
  C      -2.459688     -4.305295      7.200187
  C      -0.959070     -4.379004      7.073534
  C      -0.262691     -5.594796      7.148243
  C       1.127578     -5.643925      7.092110
  C       1.870509     -4.458222      6.993200
  S       3.630682     -4.403094      6.837894
  C       4.172422     -6.002206      7.385644
  C       3.870297     -6.492727      8.663230
  C       4.378678     -7.724798      9.067974
  C       5.210917     -8.459940      8.217976
  C       5.524395     -7.961315      6.953168
  C       4.996980     -6.740790      6.527504
  C       1.188213     -3.235150      6.931286
  C      -0.203173     -3.206987      6.953899
  H      -4.641189     -1.107181      2.731113
  H      -3.933101     -0.098355      1.453223
  H      -4.969884     -1.474690      1.025003
  H      -2.610357     -2.021341      0.631394
  H      -2.195245     -1.195552      3.533046
  H      -1.535010     -0.451354      2.073960
  H      -1.513535     -3.505949      4.171624
  H       0.436465     -5.046450      4.401497
  H       5.495154     -5.985587      2.214536
  H       7.672717     -4.848835      2.551074
  H       7.752735     -2.560289      3.541456
  H       5.633125     -1.442601      4.227360
  H       3.463897     -2.601673      3.959001
  H       2.455960     -2.913794      1.247746
  H       0.563408     -1.323967      1.111100
  H      -8.735061     -4.099052      5.160699
  H      -7.536204     -5.378047      5.451285
  H      -8.489433     -5.362359      3.946759
  H      -6.520515     -3.179552      4.834919
  H      -6.724071     -2.137289      2.729237
  H      -8.335778     -2.348641      3.424491
  H      -6.052701     -3.292768      0.689124
  H      -6.707371     -4.563833     -1.337990
  H     -11.612962     -6.752095     -3.164616
  H     -13.050304     -8.691658     -2.580237
  H     -12.470359    -10.136443     -0.633826
  H     -10.420955     -9.649611      0.697518
  H      -8.950765     -7.750564      0.076167
  H     -10.619935     -5.209097      0.347481
  H      -9.950242     -3.969489      2.375347
  H      -5.339812     -6.072316      6.348739
  H      -5.175907     -4.317023      6.573669
  H      -4.876283     -5.414360      7.938554
  H      -2.914038     -6.364603      6.830371
  H      -2.736178     -4.375024      8.267383
  H      -2.798269     -3.310455      6.873939
  H      -0.811338     -6.532581      7.254627
  H       1.640572     -6.604709      7.136075
  H       3.241330     -5.908188      9.335547
  H       4.139113     -8.105623     10.061816
  H       5.616111     -9.418386      8.543965
  H       6.171101     -8.529487      6.283224
  H       5.214826     -6.356847      5.530188
  H       1.753361     -2.304988      6.850685
  H      -0.715632     -2.244007      6.891759
  N      -4.134101     -2.690583      4.682215
  N      -4.443749     -1.648581      5.411054
  H      -4.253759     -1.714788      6.410750
  H      -4.305509     -0.733633      4.983491
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.100804461644
  N      -3.194520     -3.427888      1.997855
  C      -2.795366     -4.339410      0.938936
  C      -2.586339     -5.720186      1.509126
  N      -3.645276     -6.006643      2.494972
  C      -4.976839     -6.210121      1.888363
  C      -6.038822     -5.879727      2.912828
  N      -5.754657     -4.591191      3.528951
  Mo     -3.873859     -4.114042      3.720521
  N      -3.070189     -5.358601      5.017959
  C      -2.386326     -6.526190      4.480971
  C      -3.253208     -7.117146      3.390521
  H      -2.214917     -7.270213      5.274069
  H      -1.389579     -6.261933      4.089617
  H      -4.164721     -7.539907      3.832043
  H      -2.746647     -7.907524      2.810963
  H      -7.013105     -5.859452      2.402927
  H      -6.101962     -6.670559      3.684624
  H      -5.071942     -5.532438      1.031669
  H      -5.076115     -7.245579      1.520037
  H      -1.847041     -4.001195      0.488026
  H      -3.549274     -4.338616      0.126818
  H      -1.628313     -5.748189      2.045379
  H      -2.566793     -6.496614      0.724895
  C      -4.196535     -1.133966      1.684201
  C      -2.952776     -2.012628      1.658304
  C      -1.812834     -1.402077      2.509511
  C      -0.612151     -2.293942      2.626563
  C      -0.625742     -3.354248      3.540636
  C       0.449133     -4.232361      3.656773
  C       1.563588     -4.079288      2.820619
  S       2.860054     -5.282744      2.930191
  C       4.341141     -4.319110      3.102478
  C       5.540295     -4.933068      2.713876
  C       6.755512     -4.279124      2.918701
  C       6.783828     -3.003733      3.485487
  C       5.585376     -2.391177      3.859754
  C       4.367717     -3.045829      3.684560
  C       1.589880     -3.025293      1.895371
  C       0.519938     -2.137824      1.814269
  C      -7.965638     -4.731453      4.679454
  C      -6.908137     -3.834062      4.034977
  C      -7.502574     -2.897791      2.945502
  C      -7.948083     -3.579619      1.681953
  C      -7.068258     -3.728202      0.601866
  C      -7.426062     -4.454474     -0.532234
  C      -8.700468     -5.030435     -0.626224
  S      -9.124311     -5.870570     -2.128774
  C     -10.191491     -7.180825     -1.576328
  C     -11.352476     -7.441988     -2.314390
  C     -12.165999     -8.523505     -1.971096
  C     -11.842452     -9.329599     -0.879460
  C     -10.689036     -9.058734     -0.136905
  C      -9.857063     -7.998746     -0.488445
  C      -9.608400     -4.852203      0.428162
  C      -9.228946     -4.143256      1.563766
  C      -4.742960     -5.199677      6.857949
  C      -3.266011     -5.314197      6.480152
  C      -2.436044     -4.231086      7.184149
  C      -0.935392     -4.338124      7.077067
  C      -0.264418     -5.566808      7.161789
  C       1.125604     -5.644634      7.122801
  C       1.893703     -4.475219      7.029010
  S       3.656516     -4.448772      6.903077
  C       4.158724     -6.085174      7.373588
  C       3.883073     -6.608921      8.644041
  C       4.359356     -7.871956      8.988677
  C       5.133552     -8.605927      8.084573
  C       5.421027     -8.075280      6.826738
  C       4.924751     -6.822201      6.461985
  C       1.236674     -3.238157      6.957432
  C      -0.153561     -3.181760      6.965172
  H      -4.645187     -1.096466      2.685449
  H      -3.932718     -0.106669      1.395126
  H      -4.959597     -1.495519      0.984043
  H      -2.592356     -2.027735      0.615085
  H      -2.206477     -1.177577      3.514266
  H      -1.539278     -0.438033      2.055781
  H      -1.505979     -3.472390      4.183823
  H       0.449480     -5.004891      4.424676
  H       5.519580     -5.919307      2.247069
  H       7.683255     -4.766277      2.615594
  H       7.733293     -2.488627      3.632742
  H       5.597348     -1.398757      4.312813
  H       3.441498     -2.574842      4.012752
  H       2.456809     -2.897684      1.246445
  H       0.559791     -1.314099      1.097822
  H      -8.733273     -4.102819      5.151444
  H      -7.522236     -5.366508      5.457556
  H      -8.474435     -5.377274      3.952051
  H      -6.524934     -3.168495      4.819128
  H      -6.741039     -2.142917      2.706710
  H      -8.349468     -2.364174      3.405869
  H      -6.067124     -3.298487      0.668011
  H      -6.714555     -4.586407     -1.349401
  H     -11.619697     -6.793361     -3.149405
  H     -13.067013     -8.722471     -2.552705
  H     -12.486371    -10.165779     -0.605735
  H     -10.427342     -9.689161      0.714257
  H      -8.947692     -7.800995      0.079803
  H     -10.612516     -5.270466      0.355556
  H      -9.949395     -4.012236      2.373725
  H      -5.339570     -5.968499      6.350372
  H      -5.150319     -4.216676      6.583048
  H      -4.866276     -5.323599      7.942924
  H      -2.916111     -6.291901      6.852224
  H      -2.726177     -4.260776      8.249716
  H      -2.750239     -3.239873      6.823311
  H      -0.831652     -6.493567      7.265434
  H       1.617341     -6.615878      7.176830
  H       3.300788     -6.025083      9.357831
  H       4.140877     -8.278559      9.977114
  H       5.514548     -9.588807      8.363695
  H       6.023504     -8.642347      6.115863
  H       5.123349     -6.410926      5.471737
  H       1.821326     -2.319680      6.880502
  H      -0.645079     -2.208392      6.895246
  N      -4.144862     -2.658852      4.654375
  N      -4.481675     -1.610974      5.367753
  H      -4.263332     -1.651560      6.363722
  H      -4.356633     -0.701768      4.922369
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.101058167657
  N      -3.185870     -3.422541      1.991925
  C      -2.787591     -4.345132      0.942524
  C      -2.578245     -5.719124      1.528734
  N      -3.638721     -5.996026      2.515223
  C      -4.968308     -6.209637      1.908853
  C      -6.032393     -5.872771      2.928633
  N      -5.754191     -4.576702      3.530358
  Mo     -3.875958     -4.088355      3.715794
  N      -3.065783     -5.311530      5.026985
  C      -2.381034     -6.486549      4.509006
  C      -3.246253     -7.093575      3.426147
  H      -2.210639     -7.218527      5.313358
  H      -1.383798     -6.227742      4.115230
  H      -4.157481     -7.511437      3.872822
  H      -2.738601     -7.891347      2.857777
  H      -7.006237     -5.862943      2.417440
  H      -6.092797     -6.655212      3.709142
  H      -5.064343     -5.540529      1.045502
  H      -5.064701     -7.248867      1.550264
  H      -1.839584     -4.011718      0.487498
  H      -3.541913     -4.353379      0.130867
  H      -1.621188     -5.739263      2.067051
  H      -2.555607     -6.504385      0.753432
  C      -4.195208     -1.136798      1.642643
  C      -2.947675     -2.010452      1.637489
  C      -1.816668     -1.388164      2.492172
  C      -0.613015     -2.274846      2.621633
  C      -0.623859     -3.326046      3.546515
  C       0.452686     -4.201137      3.669371
  C       1.565371     -4.054691      2.830352
  S       2.866908     -5.252209      2.949106
  C       4.335425     -4.277710      3.161908
  C       5.548498     -4.877167      2.794376
  C       6.752588     -4.213390      3.030672
  C       6.756341     -2.942393      3.607993
  C       5.544212     -2.344322      3.961051
  C       4.336978     -3.009050      3.754412
  C       1.589794     -3.009115      1.895621
  C       0.518110     -2.124345      1.806774
  C      -7.966422     -4.710325      4.678604
  C      -6.911165     -3.817267      4.024402
  C      -7.506884     -2.897983      2.921313
  C      -7.943475     -3.598580      1.665045
  C      -7.058772     -3.754569      0.590015
  C      -7.406810     -4.498098     -0.535756
  C      -8.676482     -5.085180     -0.626852
  S      -9.086366     -5.947751     -2.120464
  C     -10.166354     -7.243779     -1.559004
  C     -11.332212     -7.497936     -2.291471
  C     -12.155045     -8.569482     -1.938689
  C     -11.835369     -9.371851     -0.843254
  C     -10.676712     -9.107923     -0.106181
  C      -9.835798     -8.058331     -0.467274
  C      -9.589405     -4.900414      0.422049
  C      -9.219489     -4.173536      1.549552
  C      -4.731673     -5.099409      6.870681
  C      -3.257773     -5.238930      6.489136
  C      -2.409864     -4.154680      7.169356
  C      -0.910381     -4.296799      7.078416
  C      -0.266141     -5.538531      7.172865
  C       1.122762     -5.646557      7.146417
  C       1.916513     -4.494761      7.053941
  S       3.680753     -4.499784      6.949928
  C       4.142482     -6.171382      7.330274
  C       3.905483     -6.735140      8.591415
  C       4.347935     -8.027845      8.864469
  C       5.050049     -8.752833      7.896536
  C       5.299009     -8.183580      6.647392
  C       4.835801     -6.899050      6.355444
  C       1.286151     -3.243752      6.973543
  C      -0.102171     -3.157673      6.970583
  H      -4.650276     -1.084554      2.640289
  H      -3.933655     -0.113451      1.337908
  H      -4.952721     -1.513132      0.944147
  H      -2.578847     -2.035216      0.597388
  H      -2.218336     -1.159024      3.492557
  H      -1.544133     -0.426039      2.033712
  H      -1.502093     -3.439757      4.192842
  H       0.455669     -4.965893      4.444858
  H       5.547396     -5.859573      2.319050
  H       7.691341     -4.689215      2.743851
  H       7.697397     -2.419514      3.779800
  H       5.536793     -1.355443      4.421937
  H       3.399150     -2.549577      4.066130
  H       2.456469     -2.886088      1.245421
  H       0.556032     -1.307323      1.082572
  H      -8.739052     -4.078426      5.137928
  H      -7.522534     -5.330587      5.468315
  H      -8.469212     -5.370166      3.959617
  H      -6.532196     -3.139881      4.800407
  H      -6.748622     -2.141763      2.675833
  H      -8.358410     -2.363409      3.371915
  H      -6.061387     -3.315787      0.653498
  H      -6.691127     -4.634478     -1.348569
  H     -11.595757     -6.851762     -3.129533
  H     -13.059928     -8.763422     -2.515976
  H     -12.486326    -10.200184     -0.562321
  H     -10.418231     -9.735924      0.747746
  H      -8.922155     -7.865857      0.096012
  H     -10.590015     -5.327360      0.351784
  H      -9.943896     -4.037672      2.355190
  H      -5.342018     -5.857861      6.363871
  H      -5.124475     -4.109588      6.599244
  H      -4.853291     -5.222789      7.955894
  H      -2.920980     -6.215125      6.876925
  H      -2.709132     -4.144493      8.232832
  H      -2.699016     -3.168162      6.775263
  H      -0.852578     -6.453165      7.276044
  H       1.592225     -6.628306      7.209281
  H       3.380408     -6.158426      9.353823
  H       4.160020     -8.465483      9.845889
  H       5.405447     -9.759389      8.119592
  H       5.845737     -8.743775      5.887665
  H       5.004898     -6.455656      5.373671
  H       1.890748     -2.338108      6.896954
  H      -0.571688     -2.174076      6.892717
  N      -4.154780     -2.622692      4.629574
  N      -4.510828     -1.568522      5.328082
  H      -4.271590     -1.586623      6.320272
  H      -4.393877     -0.665715      4.866825
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.101247811082
  N      -3.176836     -3.416763      1.990760
  C      -2.779957     -4.347945      0.948451
  C      -2.570293     -5.716817      1.546837
  N      -3.632166     -5.986806      2.533451
  C      -4.959348     -6.209637      1.926129
  C      -6.026099     -5.868728      2.941282
  N      -5.753454     -4.566988      3.532287
  Mo     -3.877685     -4.067772      3.713708
  N      -3.062516     -5.273544      5.036141
  C      -2.376281     -6.454081      4.534097
  C      -3.239244     -7.073748      3.456731
  H      -2.207531     -7.176573      5.347189
  H      -1.378327     -6.199445      4.139364
  H      -4.150356     -7.488044      3.906869
  H      -2.729989     -7.877031      2.897634
  H      -6.999108     -5.867498      2.428378
  H      -6.084557     -6.644695      3.728344
  H      -5.055749     -5.546948      1.057873
  H      -5.052225     -7.251689      1.574684
  H      -1.832218     -4.018567      0.490047
  H      -3.534788     -4.363057      0.137412
  H      -1.613974     -5.730894      2.086654
  H      -2.545222     -6.508620      0.778317
  C      -4.190785     -1.138307      1.612037
  C      -2.940010     -2.007352      1.626054
  C      -1.818924     -1.376675      2.487397
  C      -0.613275     -2.259359      2.626876
  C      -0.621404     -3.304369      3.559359
  C       0.457460     -4.176875      3.685559
  C       1.567555     -4.034502      2.842423
  S       2.874836     -5.226381      2.961656
  C       4.333299     -4.239799      3.188950
  C       5.552481     -4.817195      2.806374
  C       6.749033     -4.142721      3.050726
  C       6.738861     -2.882521      3.651118
  C       5.520580     -2.306286      4.019043
  C       4.320995     -2.982226      3.804370
  C       1.588998     -2.994849      1.901308
  C       0.516079     -2.112243      1.809021
  C      -7.967639     -4.696435      4.676685
  C      -6.914035     -3.806370      4.015583
  C      -7.510405     -2.900570      2.901603
  C      -7.938850     -3.615536      1.650742
  C      -7.050348     -3.773893      0.579207
  C      -7.388861     -4.531150     -0.540162
  C      -8.653090     -5.130559     -0.628749
  S      -9.049387     -6.011251     -2.115384
  C     -10.140005     -7.296339     -1.548806
  C     -11.309419     -7.543982     -2.277506
  C     -12.140074     -8.607469     -1.918265
  C     -11.824116     -9.407685     -0.820256
  C     -10.661540     -9.150300     -0.086882
  C      -9.813142     -8.109076     -0.454480
  C      -9.570207     -4.943685      0.416057
  C      -9.209568     -4.202409      1.537305
  C      -4.718673     -5.015459      6.885778
  C      -3.248237     -5.174815      6.498050
  C      -2.385247     -4.087752      7.153996
  C      -0.887469     -4.260584      7.081465
  C      -0.267870     -5.513147      7.187117
  C       1.119257     -5.648166      7.178358
  C       1.935961     -4.512999      7.090172
  S       3.701461     -4.547229      7.022610
  C       4.120191     -6.246994      7.321752
  C       3.907527     -6.849007      8.569530
  C       4.312351     -8.165819      8.779558
  C       4.952198     -8.877875      7.760367
  C       5.176755     -8.271707      6.523957
  C       4.751383     -6.961345      6.296473
  C       1.330190     -3.249868      6.997904
  C      -0.055715     -3.137268      6.980019
  H      -4.653568     -1.075610      2.605489
  H      -3.930710     -0.117942      1.296246
  H      -4.941916     -1.526361      0.912947
  H      -2.561114     -2.038743      0.589762
  H      -2.229377     -1.146230      3.483717
  H      -1.546404     -0.415154      2.027631
  H      -1.498418     -3.416153      4.208237
  H       0.463853     -4.936840      4.465881
  H       5.561964     -5.790431      2.312586
  H       7.692675     -4.601335      2.752127
  H       7.673908     -2.351070      3.829321
  H       5.502457     -1.326006      4.497708
  H       3.378474     -2.540483      4.127408
  H       2.454383     -2.875040      1.248751
  H       0.551408     -1.299802      1.079551
  H      -8.744936     -4.062557      5.125279
  H      -7.523734     -5.304525      5.475848
  H      -8.464547     -5.367724      3.964234
  H      -6.539501     -3.119487      4.785350
  H      -6.754757     -2.143080      2.651403
  H      -8.366051     -2.365927      3.344222
  H      -6.057368     -3.324853      0.640245
  H      -6.669795     -4.668261     -1.349896
  H     -11.569424     -6.899163     -3.117693
  H     -13.047820     -8.796714     -2.492605
  H     -12.480986    -10.229678     -0.534428
  H     -10.406147     -9.777079      0.768864
  H      -8.896273     -7.921516      0.105251
  H     -10.566879     -5.380029      0.347806
  H      -9.937338     -4.065210      2.339687
  H      -5.340664     -5.765647      6.380893
  H      -5.101296     -4.020557      6.618841
  H      -4.836135     -5.139109      7.971395
  H      -2.921057     -6.148438      6.900156
  H      -2.693247     -4.037449      8.213842
  H      -2.651568     -3.108751      6.725429
  H      -0.871508     -6.416591      7.288386
  H       1.568015     -6.638659      7.252564
  H       3.431069     -6.282452      9.370581
  H       4.143745     -8.633114      9.750720
  H       5.278872     -9.903776      7.933973
  H       5.675813     -8.822074      5.725224
  H       4.902896     -6.487311      5.326568
  H       1.952546     -2.356102      6.923715
  H      -0.504938     -2.145014      6.893068
  N      -4.163335     -2.594738      4.612606
  N      -4.535651     -1.536715      5.300216
  H      -4.286478     -1.539569      6.290489
  H      -4.422378     -0.637912      4.829509
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.101417450122
  N      -3.166190     -3.417292      1.981013
  C      -2.777055     -4.356279      0.942713
  C      -2.569649     -5.721984      1.549456
  N      -3.631529     -5.984767      2.537818
  C      -4.957372     -6.213418      1.930702
  C      -6.024643     -5.868273      2.943104
  N      -5.752966     -4.563187      3.526201
  Mo     -3.878337     -4.056708      3.701897
  N      -3.059440     -5.250881      5.032306
  C      -2.374737     -6.436643      4.542307
  C      -3.238300     -7.063815      3.470179
  H      -2.209346     -7.152523      5.361742
  H      -1.375664     -6.187630      4.146710
  H      -4.149545     -7.473860      3.923869
  H      -2.729681     -7.871942      2.917520
  H      -6.997492     -5.871508      2.429967
  H      -6.082205     -6.639277      3.735029
  H      -5.053566     -5.554917      1.059246
  H      -5.048513     -7.257305      1.584225
  H      -1.829563     -4.033294      0.479444
  H      -3.534445     -4.373897      0.134236
  H      -1.612804     -5.734416      2.088403
  H      -2.546741     -6.518482      0.785791
  C      -4.172402     -1.141155      1.578334
  C      -2.922114     -2.010725      1.610899
  C      -1.810135     -1.379207      2.483348
  C      -0.605709     -2.262518      2.630955
  C      -0.615326     -3.304343      3.567075
  C       0.463096     -4.176791      3.695468
  C       1.573476     -4.037499      2.853220
  S       2.887835     -5.221678      2.979833
  C       4.330312     -4.220090      3.243033
  C       5.565129     -4.780851      2.887117
  C       6.746984     -4.092503      3.162073
  C       6.706807     -2.834563      3.765867
  C       5.473138     -2.274941      4.107219
  C       4.287623     -2.965210      3.862545
  C       1.596978     -3.000815      1.909059
  C       0.524182     -2.118520      1.812855
  C      -7.965518     -4.687407      4.673040
  C      -6.914082     -3.800307      4.004348
  C      -7.512499     -2.902857      2.884568
  C      -7.940804     -3.626812      1.639019
  C      -7.054794     -3.784211      0.565308
  C      -7.389783     -4.552391     -0.547483
  C      -8.648884     -5.164046     -0.627825
  S      -9.039094     -6.059656     -2.106967
  C     -10.138099     -7.334723     -1.533335
  C     -11.316914     -7.569961     -2.250566
  C     -12.154816     -8.625189     -1.883523
  C     -11.836085     -9.428918     -0.788986
  C     -10.663645     -9.184091     -0.067006
  C      -9.808429     -8.151435     -0.442707
  C      -9.564449     -4.977363      0.418290
  C      -9.206912     -4.224757      1.533073
  C      -4.698218     -4.953984      6.894399
  C      -3.232210     -5.126104      6.494369
  C      -2.356319     -4.031769      7.120519
  C      -0.859288     -4.226131      7.069028
  C      -0.255168     -5.484789      7.186166
  C       1.131094     -5.636707      7.196797
  C       1.961970     -4.512419      7.112772
  S       3.728313     -4.563273      7.086653
  C       4.114561     -6.283987      7.304077
  C       3.942354     -6.921515      8.540200
  C       4.314833     -8.256569      8.687384
  C       4.880386     -8.952240      7.614611
  C       5.063431     -8.312027      6.388381
  C       4.671355     -6.981880      6.225848
  C       1.371467     -3.241998      7.008534
  C      -0.012229     -3.112924      6.975967
  H      -4.643737     -1.069686      2.567236
  H      -3.909469     -0.123822      1.255174
  H      -4.917909     -1.535847      0.876727
  H      -2.530441     -2.047687      0.579625
  H      -2.230468     -1.150443      3.475662
  H      -1.533402     -0.417175      2.027205
  H      -1.491188     -3.415351      4.217753
  H       0.469906     -4.933066      4.478610
  H       5.598385     -5.751856      2.389993
  H       7.703130     -4.538164      2.884319
  H       7.630700     -2.292098      3.967603
  H       5.431593     -1.296563      4.588366
  H       3.331991     -2.536571      4.164273
  H       2.464014     -2.882928      1.258270
  H       0.560599     -1.307593      1.081733
  H      -8.744610     -4.051750      5.115996
  H      -7.519996     -5.287066      5.477807
  H      -8.460308     -5.366735      3.966774
  H      -6.540073     -3.107286      4.768885
  H      -6.757785     -2.146198      2.628435
  H      -8.368414     -2.366549      3.324642
  H      -6.066245     -3.324533      0.619223
  H      -6.671829     -4.688034     -1.358497
  H     -11.578362     -6.922064     -3.087924
  H     -13.070091     -8.805080     -2.448861
  H     -12.498459    -10.244324     -0.496951
  H     -10.406286     -9.814158      0.785736
  H      -8.883870     -7.973336      0.107365
  H     -10.557568     -5.422646      0.356580
  H      -9.933654     -4.088393      2.336550
  H      -5.329952     -5.699131      6.394280
  H      -5.078083     -3.956365      6.634403
  H      -4.805836     -5.079159      7.980849
  H      -2.909277     -6.095493      6.909613
  H      -2.671404     -3.937012      8.175219
  H      -2.605379     -3.065915      6.652020
  H      -0.869009     -6.381521      7.284606
  H       1.566560     -6.632653      7.282779
  H       3.522711     -6.367348      9.380754
  H       4.178420     -8.751539      9.649818
  H       5.182181     -9.992913      7.738672
  H       5.505405     -8.850298      5.548787
  H       4.792588     -6.479356      5.266235
  H       2.004687     -2.355709      6.936411
  H      -0.448014     -2.115518      6.879972
  N      -4.164747     -2.580242      4.591144
  N      -4.546648     -1.519825      5.273622
  H      -4.292370     -1.515330      6.262732
  H      -4.431611     -0.622794      4.799852
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.101543061577
  N      -3.171953     -3.411730      1.982139
  C      -2.792174     -4.352060      0.941186
  C      -2.583297     -5.718306      1.546939
  N      -3.641549     -5.980489      2.539616
  C      -4.967907     -6.211854      1.934790
  C      -6.033418     -5.868382      2.949111
  N      -5.759434     -4.564355      3.533619
  Mo     -3.884961     -4.052246      3.701604
  N      -3.060312     -5.244598      5.031596
  C      -2.378487     -6.431891      4.542145
  C      -3.244844     -7.058268      3.472019
  H      -2.215222     -7.148280      5.361604
  H      -1.378938     -6.185689      4.145878
  H      -4.155017     -7.467772      3.928294
  H      -2.737610     -7.866768      2.918656
  H      -7.007177     -5.870527      2.437710
  H      -6.089773     -6.640134      3.740357
  H      -5.066300     -5.552113      1.064452
  H      -5.057460     -7.255479      1.587247
  H      -1.846836     -4.031499      0.471976
  H      -3.554488     -4.368702      0.137466
  H      -1.623797     -5.732144      2.081163
  H      -2.565393     -6.514555      0.782915
  C      -4.172137     -1.136132      1.576669
  C      -2.921716     -2.005815      1.615241
  C      -1.815578     -1.378205      2.497334
  C      -0.611721     -2.262428      2.641969
  C      -0.617791     -3.307444      3.574790
  C       0.462617     -4.179710      3.694370
  C       1.568241     -4.037228      2.846339
  S       2.886914     -5.219110      2.957315
  C       4.328796     -4.211936      3.207953
  C       5.560893     -4.759077      2.822749
  C       6.742896     -4.066839      3.087289
  C       6.704973     -2.817918      3.709403
  C       5.473852     -2.271612      4.080131
  C       4.288920     -2.966486      3.846331
  C       1.586835     -2.997999      1.905194
  C       0.513856     -2.115542      1.818351
  C      -7.970928     -4.686871      4.682236
  C      -6.919587     -3.800541      4.012124
  C      -7.516970     -2.903666      2.891488
  C      -7.938603     -3.628266      1.644277
  C      -7.048859     -3.777388      0.572467
  C      -7.374367     -4.547684     -0.541524
  C      -8.627981     -5.170295     -0.625193
  S      -9.004813     -6.068957     -2.105826
  C     -10.105272     -7.346190     -1.539338
  C     -11.287581     -7.572534     -2.253445
  C     -12.127114     -8.628023     -1.890844
  C     -11.806048     -9.440902     -0.803839
  C     -10.629696     -9.205399     -0.085135
  C      -9.773103     -8.172366     -0.456577
  C      -9.547747     -4.991616      0.418566
  C      -9.199410     -4.236495      1.534657
  C      -4.681791     -4.938467      6.907687
  C      -3.219059     -5.110555      6.494580
  C      -2.338869     -4.010996      7.104588
  C      -0.842386     -4.213006      7.065177
  C      -0.244503     -5.473985      7.180479
  C       1.141118     -5.631859      7.206913
  C       1.977423     -4.511645      7.136662
  S       3.744125     -4.571046      7.154534
  C       4.105259     -6.301384      7.347041
  C       3.945435     -6.941801      8.582940
  C       4.291209     -8.285810      8.715369
  C       4.815634     -8.987742      7.626279
  C       4.985652     -8.345284      6.399146
  C       4.622400     -7.005182      6.253196
  C       1.392769     -3.237826      7.030353
  C       0.010360     -3.102705      6.986397
  H      -4.647585     -1.065764      2.563806
  H      -3.908717     -0.118604      1.254574
  H      -4.914591     -1.531736      0.872122
  H      -2.521592     -2.041480      0.587270
  H      -2.240881     -1.157211      3.489060
  H      -1.537325     -0.412959      2.049079
  H      -1.490924     -3.424256      4.229460
  H       0.474429     -4.939379      4.474546
  H       5.591860     -5.722714      2.311411
  H       7.697002     -4.502070      2.786973
  H       7.628697     -2.272191      3.902926
  H       5.434362     -1.300435      4.575802
  H       3.336079     -2.548615      4.169558
  H       2.450202     -2.878771      1.249805
  H       0.545932     -1.302025      1.089931
  H      -8.750114     -4.050931      5.124578
  H      -7.524913     -5.285258      5.487785
  H      -8.465282     -5.367746      3.977227
  H      -6.545243     -3.106740      4.775872
  H      -6.762319     -2.146019      2.637543
  H      -8.375108     -2.369270      3.329549
  H      -6.065078     -3.307806      0.628498
  H      -6.653356     -4.675820     -1.351046
  H     -11.550280     -6.917695     -3.084964
  H     -13.045259     -8.801108     -2.453616
  H     -12.469585    -10.256555     -0.515160
  H     -10.370543     -9.843047      0.761382
  H      -8.845339     -8.001234      0.090274
  H     -10.537055     -5.444870      0.354270
  H      -9.929632     -4.106675      2.336042
  H      -5.317526     -5.681503      6.409609
  H      -5.065912     -3.940157      6.657210
  H      -4.779128     -5.069629      7.994405
  H      -2.893232     -6.077879      6.912231
  H      -2.657362     -3.892470      8.155826
  H      -2.581496     -3.054323      6.613880
  H      -0.861870     -6.369412      7.268098
  H       1.570864     -6.629967      7.294631
  H       3.555945     -6.382258      9.434349
  H       4.164962     -8.783151      9.677931
  H       5.096398    -10.035668      7.738380
  H       5.396672     -8.888971      5.547438
  H       4.736820     -6.498948      5.294999
  H       2.029395     -2.353484      6.968634
  H      -0.420099     -2.102892      6.891420
  N      -4.169357     -2.576888      4.592563
  N      -4.552011     -1.517913      5.278723
  H      -4.307175     -1.520917      6.270197
  H      -4.425943     -0.618053      4.813387
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.101656913005
  N      -3.170338     -3.409794      1.958015
  C      -2.796464     -4.354534      0.918461
  C      -2.584493     -5.718904      1.527598
  N      -3.639239     -5.978199      2.525576
  C      -4.966649     -6.214814      1.924010
  C      -6.030653     -5.869557      2.939540
  N      -5.754199     -4.564322      3.521333
  Mo     -3.879545     -4.047775      3.681293
  N      -3.050350     -5.235820      5.015700
  C      -2.371099     -6.425197      4.527719
  C      -3.238653     -7.053031      3.459612
  H      -2.210817     -7.141266      5.348282
  H      -1.370567     -6.182487      4.131601
  H      -4.147760     -7.462479      3.918070
  H      -2.731342     -7.861899      2.906893
  H      -7.005453     -5.871287      2.430523
  H      -6.085812     -6.639487      3.732619
  H      -5.067960     -5.557065      1.052503
  H      -5.053175     -7.259574      1.579476
  H      -1.853458     -4.036194      0.443139
  H      -3.562828     -4.374453      0.118856
  H      -1.622681     -5.731775      2.057757
  H      -2.570887     -6.517401      0.765842
  C      -4.162592     -1.133753      1.547036
  C      -2.913033     -2.004963      1.590890
  C      -1.811311     -1.377768      2.478868
  C      -0.606360     -2.259857      2.625818
  C      -0.611539     -3.304226      3.558330
  C       0.471262     -4.172565      3.680552
  C       1.578592     -4.027061      2.836783
  S       2.901707     -5.203405      2.956352
  C       4.333059     -4.193648      3.255176
  C       5.577473     -4.735122      2.904195
  C       6.748778     -4.042045      3.209788
  C       6.688587     -2.797418      3.838611
  C       5.445366     -2.256265      4.174777
  C       4.270166     -2.952500      3.900198
  C       1.596899     -2.988763      1.894306
  C       0.520885     -2.109951      1.804329
  C      -7.959767     -4.684346      4.681054
  C      -6.912574     -3.799446      4.002663
  C      -7.515247     -2.905526      2.882188
  C      -7.945883     -3.633288      1.639741
  C      -7.064822     -3.781943      0.560593
  C      -7.396814     -4.556705     -0.548469
  C      -8.648707     -5.184419     -0.619677
  S      -9.033390     -6.089941     -2.094051
  C     -10.133128     -7.363530     -1.517703
  C     -11.320181     -7.588827     -2.224210
  C     -12.160486     -8.640803     -1.853542
  C     -11.835240     -9.451255     -0.766020
  C     -10.654004     -9.217034     -0.055138
  C      -9.796842     -8.187424     -0.434619
  C      -9.560378     -5.005580      0.431009
  C      -9.205513     -4.245904      1.541970
  C      -4.660107     -4.926380      6.899596
  C      -3.199268     -5.098786      6.479005
  C      -2.315661     -3.997704      7.080943
  C      -0.819562     -4.205630      7.052507
  C      -0.225033     -5.468374      7.163822
  C       1.160579     -5.628835      7.200234
  C       1.999472     -4.509802      7.144139
  S       3.766584     -4.576234      7.182150
  C       4.111443     -6.314236      7.340533
  C       3.981130     -6.964386      8.574300
  C       4.305871     -8.316101      8.681490
  C       4.777305     -9.016182      7.567622
  C       4.917638     -8.364060      6.341582
  C       4.577992     -7.015327      6.222530
  C       1.417670     -3.234753      7.037671
  C       0.036114     -3.096785      6.984715
  H      -4.640613     -1.064412      2.533176
  H      -3.898219     -0.116043      1.226408
  H      -4.902980     -1.528966      0.840197
  H      -2.505901     -2.043062      0.565888
  H      -2.241140     -1.160402      3.469324
  H      -1.532710     -0.410940      2.034432
  H      -1.483509     -3.427596      4.212905
  H       0.483928     -4.931336      4.461573
  H       5.626627     -5.695537      2.388331
  H       7.712789     -4.473046      2.936354
  H       7.604577     -2.251051      4.064266
  H       5.388310     -1.288747      4.675763
  H       3.306640     -2.539358      4.196693
  H       2.461748     -2.867694      1.241285
  H       0.551651     -1.296423      1.075921
  H      -8.736681     -4.047933      5.126610
  H      -7.508445     -5.280689      5.485223
  H      -8.457479     -5.367517      3.980721
  H      -6.534881     -3.103244      4.762578
  H      -6.760126     -2.150922      2.620714
  H      -8.369431     -2.367818      3.323870
  H      -6.082740     -3.307859      0.606999
  H      -6.682292     -4.684493     -1.363779
  H     -11.585755     -6.935989     -3.056329
  H     -13.082337     -8.813158     -2.410376
  H     -12.499279    -10.264146     -0.470914
  H     -10.391529     -9.853048      0.791533
  H      -8.865354     -8.017366      0.105899
  H     -10.548649     -5.462272      0.376300
  H      -9.929861     -4.116390      2.348663
  H      -5.297527     -5.671039      6.406109
  H      -5.047844     -3.929362      6.649410
  H      -4.751472     -5.055946      7.987059
  H      -2.871828     -6.065817      6.896037
  H      -2.637561     -3.865767      8.129503
  H      -2.552995     -3.046639      6.577141
  H      -0.844170     -6.363816      7.238321
  H       1.588044     -6.628222      7.284003
  H       3.629667     -6.406371      9.442976
  H       4.203114     -8.821422      9.642647
  H       5.040755    -10.070558      7.659230
  H       5.287867     -8.906633      5.470756
  H       4.671344     -6.499852      5.266652
  H       2.055900     -2.351137      6.983720
  H      -0.391621     -2.095679      6.891172
  N      -4.163782     -2.571795      4.570615
  N      -4.540412     -1.512531      5.259276
  H      -4.306717     -1.523705      6.253133
  H      -4.401833     -0.611352      4.800762
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.101733229432
  N      -3.180203     -3.408058      1.938296
  C      -2.811616     -4.353310      0.896814
  C      -2.594127     -5.717541      1.504543
  N      -3.643438     -5.977439      2.509444
  C      -4.974003     -6.216701      1.913497
  C      -6.034349     -5.872064      2.933696
  N      -5.753366     -4.567582      3.517007
  Mo     -3.877682     -4.049684      3.667335
  N      -3.042675     -5.238941      5.001029
  C      -2.366407     -6.428371      4.506661
  C      -3.237037     -7.053757      3.439631
  H      -2.206324     -7.147767      5.324452
  H      -1.366002     -6.186864      4.109064
  H      -4.143964     -7.465821      3.900224
  H      -2.730219     -7.860201      2.882992
  H      -7.011367     -5.870198      2.429069
  H      -6.087601     -6.642828      3.726047
  H      -5.080290     -5.558610      1.042836
  H      -5.058181     -7.261673      1.569557
  H      -1.872395     -4.034103      0.414662
  H      -3.583371     -4.375499      0.102538
  H      -1.629270     -5.730683      2.029298
  H      -2.585806     -6.515980      0.742665
  C      -4.166621     -1.129332      1.536698
  C      -2.918156     -2.002674      1.575237
  C      -1.815603     -1.378262      2.463915
  C      -0.609100     -2.258408      2.607626
  C      -0.610794     -3.302846      3.539225
  C       0.475473     -4.166832      3.661826
  C       1.582381     -4.017602      2.818894
  S       2.906086     -5.192867      2.939619
  C       4.331734     -4.188276      3.280321
  C       5.584013     -4.742455      2.981916
  C       6.747992     -4.053521      3.322188
  C       6.673771     -2.800814      3.933358
  C       5.423010     -2.246801      4.216252
  C       4.253790     -2.938412      3.906652
  C       1.597665     -2.978875      1.876443
  C       0.518287     -2.103975      1.786708
  C      -7.953041     -4.689171      4.687135
  C      -6.909046     -3.802903      4.005890
  C      -7.515443     -2.906573      2.889526
  C      -7.951956     -3.632196      1.647790
  C      -7.076107     -3.777707      0.563814
  C      -7.412802     -4.550942     -0.545016
  C      -8.664123     -5.180389     -0.610751
  S      -9.054706     -6.084453     -2.084302
  C     -10.149743     -7.360625     -1.504955
  C     -11.338579     -7.586890     -2.208386
  C     -12.176179     -8.640591     -1.836804
  C     -11.846571     -9.452049     -0.751277
  C     -10.663655     -9.216963     -0.043621
  C      -9.809123     -8.185458     -0.424064
  C      -9.570659     -5.004532      0.444844
  C      -9.211230     -4.246388      1.555346
  C      -4.637991     -4.936282      6.894356
  C      -3.179163     -5.105557      6.465421
  C      -2.294442     -4.002424      7.062205
  C      -0.797918     -4.207549      7.030315
  C      -0.199646     -5.469298      7.133300
  C       1.186577     -5.624928      7.169353
  C       2.022217     -4.502536      7.122517
  S       3.790224     -4.570004      7.169578
  C       4.126240     -6.309916      7.334406
  C       3.999348     -6.948919      8.573999
  C       4.310212     -8.303447      8.688961
  C       4.762093     -9.017455      7.576137
  C       4.899811     -8.375882      6.343962
  C       4.576670     -7.023932      6.217905
  C       1.436510     -3.229547      7.019951
  C       0.054354     -3.095853      6.966344
  H      -4.642196     -1.066968      2.524620
  H      -3.902641     -0.109459      1.222720
  H      -4.908393     -1.519558      0.828628
  H      -2.510115     -2.040293      0.550665
  H      -2.244002     -1.164723      3.455782
  H      -1.538808     -0.409569      2.022443
  H      -1.481104     -3.435261      4.194196
  H       0.489818     -4.926875      4.441657
  H       5.645344     -5.709832      2.480461
  H       7.718314     -4.494396      3.089890
  H       7.584805     -2.258129      4.186328
  H       5.354545     -1.272782      4.703000
  H       3.282736     -2.514940      4.161689
  H       2.461851     -2.855478      1.223008
  H       0.545647     -1.289938      1.058732
  H      -8.726950     -4.054163      5.139828
  H      -7.497052     -5.289104      5.486015
  H      -8.454913     -5.369600      3.987020
  H      -6.527628     -3.108513      4.765478
  H      -6.759499     -2.153760      2.625474
  H      -8.366540     -2.367567      3.335597
  H      -6.094631     -3.301910      0.606342
  H      -6.702614     -4.676503     -1.364473
  H     -11.607524     -6.933512     -3.039012
  H     -13.099368     -8.813641     -2.391216
  H     -12.508524    -10.266307     -0.455242
  H     -10.397627     -9.853785      0.801345
  H      -8.876208     -8.015031      0.113957
  H     -10.558627     -5.462407      0.394339
  H      -9.931985     -4.119323      2.365653
  H      -5.274692     -5.688606      6.411547
  H      -5.032388     -3.943928      6.635689
  H      -4.722688     -5.055505      7.983579
  H      -2.846432     -6.072372      6.878551
  H      -2.612249     -3.869810      8.111948
  H      -2.536149     -3.052933      6.557843
  H      -0.815776     -6.367405      7.199744
  H       1.617710     -6.623122      7.247129
  H       3.659530     -6.380472      9.440440
  H       4.210606     -8.800420      9.654809
  H       5.013395    -10.074347      7.672865
  H       5.255945     -8.929204      5.474028
  H       4.670799     -6.515297      5.258283
  H       2.071655     -2.343365      6.971557
  H      -0.376678     -2.095767      6.877362
  N      -4.159658     -2.576527      4.561105
  N      -4.524148     -1.519825      5.257872
  H      -4.309647     -1.547062      6.255524
  H      -4.373621     -0.614993      4.810896
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.101753882353
  N      -3.182677     -3.408557      1.928579
  C      -2.813896     -4.356732      0.889796
  C      -2.593829     -5.718478      1.502073
  N      -3.641742     -5.975551      2.509734
  C      -4.973185     -6.218590      1.916364
  C      -6.032437     -5.871946      2.937124
  N      -5.751386     -4.565461      3.516496
  Mo     -3.875850     -4.045182      3.662079
  N      -3.039365     -5.230365      5.000058
  C      -2.362949     -6.420905      4.507207
  C      -3.233429     -7.049503      3.442004
  H      -2.202648     -7.138991      5.326147
  H      -1.362616     -6.180148      4.108877
  H      -4.139542     -7.461875      3.903965
  H      -2.725783     -7.856438      2.886911
  H      -7.010101     -5.871602      2.433852
  H      -6.084252     -6.640428      3.731757
  H      -5.081899     -5.563459      1.043810
  H      -5.055746     -7.264881      1.576273
  H      -1.876193     -4.037868      0.404517
  H      -3.587097     -4.383530      0.097001
  H      -1.628460     -5.728902      2.026005
  H      -2.586003     -6.519747      0.743203
  C      -4.170425     -1.131494      1.521949
  C      -2.921373     -2.003925      1.562494
  C      -1.819725     -1.376809      2.450244
  C      -0.611465     -2.254566      2.596767
  C      -0.610206     -3.295620      3.532434
  C       0.478862     -4.156049      3.658680
  C       1.585691     -4.006272      2.815547
  S       2.912344     -5.177340      2.941195
  C       4.332347     -4.170883      3.298747
  C       5.588003     -4.725392      3.015002
  C       6.748016     -4.035054      3.365623
  C       6.667016     -2.781014      3.973321
  C       5.413142     -2.226745      4.241277
  C       4.247325     -2.919261      3.920551
  C       1.597688     -2.971279      1.868917
  C       0.515673     -2.100145      1.775581
  C      -7.950294     -4.685561      4.688636
  C      -6.907403     -3.800292      4.004424
  C      -7.514759     -2.906678      2.886222
  C      -7.952214     -3.635090      1.646433
  C      -7.076903     -3.783388      0.562373
  C      -7.414828     -4.558420     -0.544841
  C      -8.666730     -5.186930     -0.608801
  S      -9.058782     -6.093589     -2.080372
  C     -10.154012     -7.368069     -1.497852
  C     -11.340730     -7.598511     -2.203625
  C     -12.178513     -8.651220     -1.829687
  C     -11.851303     -9.457545     -0.739570
  C     -10.670618     -9.218208     -0.029608
  C      -9.815815     -8.187701     -0.412270
  C      -9.572718     -5.008198      0.446806
  C      -9.212144     -4.248228      1.555700
  C      -4.631194     -4.923108      6.894817
  C      -3.173223     -5.095921      6.464535
  C      -2.285073     -3.994143      7.058908
  C      -0.789409     -4.205900      7.027948
  C      -0.197052     -5.470332      7.131689
  C       1.188216     -5.632026      7.170266
  C       2.029261     -4.513348      7.126003
  S       3.797048     -4.589705      7.178706
  C       4.125276     -6.332528      7.329133
  C       3.999616     -6.979431      8.564834
  C       4.304049     -8.336325      8.669318
  C       4.748322     -9.044694      7.549855
  C       4.885119     -8.395085      6.321745
  C       4.568446     -7.040701      6.206136
  C       1.449640     -3.237958      7.021819
  C       0.068039     -3.098075      6.965400
  H      -4.646797     -1.070110      2.509541
  H      -3.907266     -0.111238      1.208589
  H      -4.911062     -1.522357      0.813058
  H      -2.512520     -2.043960      0.538312
  H      -2.248210     -1.161692      3.441729
  H      -1.544368     -0.408691      2.006556
  H      -1.480145     -3.430356      4.187623
  H       0.494887     -4.913721      4.440886
  H       5.655204     -5.694029      2.516614
  H       7.720890     -4.476135      3.144601
  H       7.575149     -2.237528      4.234825
  H       5.339152     -1.251502      4.724777
  H       3.273569     -2.495385      4.164442
  H       2.461623     -2.847693      1.215176
  H       0.540663     -1.288686      1.044638
  H      -8.723893     -4.050028      5.141100
  H      -7.492948     -5.283930      5.487934
  H      -8.452651     -5.367455      3.990300
  H      -6.525924     -3.103829      4.762034
  H      -6.758549     -2.155026      2.619643
  H      -8.365270     -2.366086      3.331453
  H      -6.094941     -3.308416      0.603820
  H      -6.705292     -4.686299     -1.364509
  H     -11.607881     -6.949093     -3.037931
  H     -13.099998     -8.827530     -2.385909
  H     -12.513418    -10.271015     -0.441724
  H     -10.406463     -9.850895      0.819051
  H      -8.884638     -8.014098      0.127795
  H     -10.561107     -5.465314      0.397593
  H      -9.932572     -4.118850      2.365928
  H      -5.268781     -5.678718      6.418296
  H      -5.025117     -3.932806      6.627995
  H      -4.715108     -5.033530      7.985004
  H      -2.841590     -6.062722      6.878467
  H      -2.602557     -3.858465      8.108393
  H      -2.522886     -3.044528      6.553075
  H      -0.817294     -6.365653      7.196415
  H       1.614527     -6.632054      7.248561
  H       3.665844     -6.415217      9.436390
  H       4.205872     -8.839491      9.632104
  H       4.994444    -10.103557      7.637976
  H       5.235574     -8.944073      5.446743
  H       4.663016     -6.525319      5.250235
  H       2.088967     -2.354676      6.973843
  H      -0.358331     -2.096125      6.874953
  N      -4.157571     -2.568830      4.551739
  N      -4.517843     -1.510660      5.247119
  H      -4.307066     -1.539126      6.245424
  H      -4.362475     -0.606880      4.799891
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.101779496709
  N      -3.188559     -3.408643      1.918449
  C      -2.820972     -4.358265      0.880694
  C      -2.597640     -5.718206      1.495952
  N      -3.642751     -5.972948      2.507691
  C      -4.976206     -6.218502      1.918779
  C      -6.032733     -5.870257      2.941898
  N      -5.750656     -4.562456      3.518447
  Mo     -3.874976     -4.041069      3.657060
  N      -3.036985     -5.224384      4.997395
  C      -2.359940     -6.415023      4.503627
  C      -3.231186     -7.045879      3.440284
  H      -2.197818     -7.132754      5.322458
  H      -1.360349     -6.173601      4.103752
  H      -4.135741     -7.459798      3.903907
  H      -2.722832     -7.852271      2.885137
  H      -7.011626     -5.870468      2.441042
  H      -6.082470     -6.637245      3.738041
  H      -5.088346     -5.565816      1.044900
  H      -5.058176     -7.265893      1.582096
  H      -1.885667     -4.039128      0.391079
  H      -3.596873     -4.388982      0.090528
  H      -1.631252     -5.726436      2.018137
  H      -2.591378     -6.521861      0.739673
  C      -4.176865     -1.131518      1.512492
  C      -2.927967     -2.004060      1.551559
  C      -1.825205     -1.376557      2.437249
  C      -0.615876     -2.253130      2.583670
  C      -0.609889     -3.290975      3.523399
  C       0.482019     -4.148382      3.650113
  C       1.586854     -3.998189      2.803840
  S       2.916380     -5.165602      2.929057
  C       4.329596     -4.159316      3.311287
  C       5.588883     -4.721353      3.058585
  C       6.744140     -4.032345      3.426741
  C       6.655980     -2.772667      4.021957
  C       5.399125     -2.211205      4.258365
  C       4.237033     -2.901514      3.918883
  C       1.593702     -2.966360      1.853961
  C       0.509203     -2.098703      1.759883
  C      -7.948323     -4.681721      4.693965
  C      -6.906388     -3.797004      4.007622
  C      -7.514862     -2.904280      2.889373
  C      -7.953311     -3.633651      1.650540
  C      -7.078070     -3.784362      0.566774
  C      -7.417568     -4.559224     -0.540055
  C      -8.670797     -5.185176     -0.603878
  S      -9.064656     -6.091699     -2.075073
  C     -10.153604     -7.370581     -1.490711
  C     -11.335479     -7.612294     -2.200998
  C     -12.167882     -8.668979     -1.826263
  C     -11.840422     -9.468208     -0.730941
  C     -10.664814     -9.217506     -0.016451
  C      -9.815102     -8.182972     -0.399767
  C      -9.576630     -5.003953      0.451513
  C      -9.214562     -4.244162      1.560081
  C      -4.624893     -4.913214      6.893165
  C      -3.167744     -5.089549      6.462267
  C      -2.276286     -3.988852      7.054343
  C      -0.781071     -4.205139      7.022187
  C      -0.192956     -5.471546      7.128009
  C       1.191436     -5.637852      7.167640
  C       2.036676     -4.522151      7.122126
  S       3.804108     -4.605529      7.179033
  C       4.125932     -6.350240      7.320945
  C       4.000284     -7.001405      8.554590
  C       4.300474     -8.359692      8.653568
  C       4.740696     -9.065115      7.530593
  C       4.877397     -8.411211      6.304752
  C       4.564670     -7.055440      6.194450
  C       1.461678     -3.245005      7.016064
  C       0.080287     -3.100396      6.959064
  H      -4.653682     -1.074214      2.500124
  H      -3.913762     -0.109983      1.203296
  H      -4.916927     -1.519899      0.801621
  H      -2.520357     -2.044927      0.526846
  H      -2.251284     -1.160312      3.429471
  H      -1.551055     -0.408821      1.991833
  H      -1.478343     -3.429182      4.180547
  H       0.500535     -4.904847      4.433267
  H       5.662882     -5.694909      2.570673
  H       7.719536     -4.479342      3.229842
  H       7.560747     -2.230587      4.297645
  H       5.318994     -1.231102      4.731030
  H       3.260459     -2.471254      4.138909
  H       2.455976     -2.842497      1.197994
  H       0.530456     -1.289487      1.026300
  H      -8.720656     -4.045797      5.148036
  H      -7.489504     -5.280499      5.492137
  H      -8.452483     -5.363150      3.996459
  H      -6.523900     -3.099871      4.764160
  H      -6.758411     -2.153340      2.621394
  H      -8.364743     -2.362742      3.334627
  H      -6.094947     -3.311726      0.608492
  H      -6.708369     -4.689221     -1.359699
  H     -11.603197     -6.968375     -3.039407
  H     -13.085558     -8.853983     -2.385989
  H     -12.498443    -10.284806     -0.432504
  H     -10.400450     -9.844343      0.836507
  H      -8.887880     -8.000656      0.144283
  H     -10.565932     -5.459135      0.402463
  H      -9.934864     -4.112828      2.370140
  H      -5.262148     -5.675575      6.426992
  H      -5.019566     -3.927227      6.612005
  H      -4.708256     -5.008494      7.984750
  H      -2.837053     -6.056122      6.877179
  H      -2.591925     -3.851652      8.104247
  H      -2.511959     -3.038348      6.549050
  H      -0.816230     -6.364570      7.193943
  H       1.614114     -6.639329      7.247947
  H       3.670218     -6.439289      9.428948
  H       4.202934     -8.866142      9.614717
  H       4.983468    -10.125169      7.613777
  H       5.224752     -8.958022      5.427089
  H       4.660316     -6.536269      5.240842
  H       2.104114     -2.364033      6.966725
  H      -0.342580     -2.097170      6.866284
  N      -4.153657     -2.562219      4.544494
  N      -4.507863     -1.503658      5.240944
  H      -4.306592     -1.536816      6.241053
  H      -4.349134     -0.599463      4.795729
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.101795636118
  N      -3.192609     -3.408772      1.912396
  C      -2.826649     -4.358604      0.874522
  C      -2.600637     -5.717552      1.491074
  N      -3.643023     -5.971205      2.505964
  C      -4.978072     -6.218282      1.920977
  C      -6.032211     -5.869412      2.946326
  N      -5.749934     -4.560718      3.520952
  Mo     -3.874437     -4.038279      3.653968
  N      -3.035068     -5.220768      4.994620
  C      -2.356271     -6.410314      4.500112
  C      -3.228172     -7.043241      3.438446
  H      -2.191327     -7.127490      5.318841
  H      -1.357834     -6.166964      4.098579
  H      -4.131142     -7.458925      3.903546
  H      -2.719061     -7.848842      2.882888
  H      -7.012172     -5.870751      2.447419
  H      -6.079648     -6.635562      3.743394
  H      -5.092939     -5.567155      1.046326
  H      -5.060287     -7.266334      1.586393
  H      -1.893226     -4.038992      0.381700
  H      -3.604758     -4.391364      0.086529
  H      -1.633210     -5.724104      2.011427
  H      -2.595583     -6.522635      0.736360
  C      -4.181107     -1.131056      1.507467
  C      -2.932537     -2.004022      1.545329
  C      -1.828374     -1.376934      2.429230
  C      -0.618983     -2.253707      2.574330
  C      -0.608998     -3.289117      3.517051
  C       0.484655     -4.144845      3.642465
  C       1.586592     -3.995672      2.791893
  S       2.919095     -5.159946      2.914628
  C       4.326334     -4.153065      3.315747
  C       5.588249     -4.720397      3.087349
  C       6.739289     -4.032401      3.469797
  C       6.645416     -2.768532      4.055509
  C       5.386613     -2.201887      4.266812
  C       4.227902     -2.890677      3.912202
  C       1.588862     -2.966600      1.839309
  C       0.503188     -2.100386      1.746526
  C      -7.946899     -4.680050      4.698452
  C      -6.905427     -3.795393      4.011325
  C      -7.514811     -2.902557      2.893789
  C      -7.953720     -3.631987      1.655252
  C      -7.078299     -3.783916      0.571853
  C      -7.418666     -4.558095     -0.535131
  C      -8.672897     -5.181984     -0.599497
  S      -9.068100     -6.087217     -2.071076
  C     -10.151998     -7.370014     -1.486127
  C     -11.329544     -7.620682     -2.200548
  C     -12.157461     -8.680948     -1.826015
  C     -11.830107     -9.474965     -0.726853
  C     -10.658977     -9.215251     -0.008208
  C      -9.813514     -8.177076     -0.391165
  C      -9.578883     -4.999408      0.455570
  C      -9.215929     -4.240449      1.564416
  C      -4.621563     -4.908246      6.890903
  C      -3.164870     -5.086191      6.459697
  C      -2.271315     -3.986862      7.051335
  C      -0.776361     -4.205527      7.017775
  C      -0.190433     -5.472976      7.124673
  C       1.193503     -5.641812      7.165045
  C       2.040935     -4.527783      7.118442
  S       3.807969     -4.614319      7.178452
  C       4.125925     -6.359975      7.316447
  C       4.003054     -7.012356      8.549831
  C       4.300895     -8.371310      8.646438
  C       4.736074     -9.076283      7.521146
  C       4.869600     -8.421338      6.295546
  C       4.559070     -7.064813      6.187594
  C       1.468309     -3.249589      7.011546
  C       0.087083     -3.102480      6.954399
  H      -4.659020     -1.076800      2.494735
  H      -3.917298     -0.108629      1.201813
  H      -4.920483     -1.516974      0.794484
  H      -2.526450     -2.044979      0.519966
  H      -2.252130     -1.159805      3.422190
  H      -1.554414     -0.409597      1.982750
  H      -1.475436     -3.429047      4.176879
  H       0.505994     -4.899913      4.426864
  H       5.667717     -5.697594      2.607526
  H       7.716369     -4.483761      3.291998
  H       7.547179     -2.227455      4.342731
  H       5.301521     -1.218077      4.730905
  H       3.249454     -2.455395      4.112727
  H       2.448960     -2.843474      1.180272
  H       0.521178     -1.292994      1.010829
  H      -8.718171     -4.043888      5.154003
  H      -7.487404     -5.279781      5.495506
  H      -8.452579     -5.360433      4.000997
  H      -6.522113     -3.098343      4.767618
  H      -6.758653     -2.151431      2.625431
  H      -8.364549     -2.361143      3.339455
  H      -6.094330     -3.313107      0.614177
  H      -6.709430     -4.689196     -1.354572
  H     -11.597548     -6.980825     -3.042010
  H     -13.071769     -8.872819     -2.388960
  H     -12.484761    -10.294345     -0.428594
  H     -10.394675     -9.837768      0.847951
  H      -8.889776     -7.987831      0.156514
  H     -10.568883     -5.453062      0.406119
  H      -9.936231     -4.108092      2.374336
  H      -5.258046     -5.675626      6.431922
  H      -5.017651     -3.925615      6.600254
  H      -4.704300     -4.993317      7.983330
  H      -2.835011     -6.053029      6.874615
  H      -2.585447     -3.849813      8.101743
  H      -2.505748     -3.035207      6.547487
  H      -0.815306     -6.364792      7.192030
  H       1.614200     -6.644058      7.246855
  H       3.677214     -6.450531      9.425987
  H       4.205721     -8.878655      9.607365
  H       4.977227    -10.136898      7.602082
  H       5.212954     -8.967913      5.416123
  H       4.652663     -6.544595      5.234399
  H       2.112217     -2.369740      6.962310
  H      -0.333872     -2.098505      6.860886
  N      -4.150916     -2.557900      4.540343
  N      -4.501774     -1.499532      5.238254
  H      -4.301822     -1.536128      6.238414
  H      -4.337153     -0.595498      4.795064
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.101814403564
  N      -3.196378     -3.408690      1.903988
  C      -2.833658     -4.358226      0.865017
  C      -2.604115     -5.716401      1.482126
  N      -3.642232     -5.969237      2.501498
  C      -4.979573     -6.217688      1.922328
  C      -6.030238     -5.868331      2.951110
  N      -5.747776     -4.558664      3.523512
  Mo     -3.872624     -4.034991      3.648531
  N      -3.030890     -5.216852      4.988218
  C      -2.349387     -6.404311      4.492479
  C      -3.222498     -7.040084      3.433387
  H      -2.179478     -7.120538      5.310991
  H      -1.353018     -6.157693      4.087962
  H      -4.123083     -7.458273      3.900819
  H      -2.712565     -7.844472      2.876839
  H      -7.011731     -5.871462      2.455039
  H      -6.074121     -6.633694      3.749124
  H      -5.098084     -5.568156      1.047020
  H      -5.062951     -7.266353      1.589857
  H      -1.902732     -4.037977      0.367968
  H      -3.614928     -4.392488      0.080174
  H      -1.634842     -5.721099      1.999138
  H      -2.601133     -6.522818      0.728868
  C      -4.184656     -1.129667      1.501577
  C      -2.936654     -2.003517      1.537277
  C      -1.830380     -1.377820      2.419061
  C      -0.621390     -2.255636      2.560978
  C      -0.606000     -3.288198      3.506920
  C       0.489487     -4.142194      3.629215
  C       1.586679     -3.995089      2.772139
  S       2.923976     -5.154558      2.890961
  C       4.321085     -4.146803      3.323127
  C       5.586753     -4.720963      3.133332
  C       6.729818     -4.034272      3.540265
  C       6.625907     -2.764829      4.112599
  C       5.364445     -2.191388      4.284125
  C       4.212465     -2.878343      3.903941
  C       1.582591     -2.969800      1.815808
  C       0.495897     -2.104471      1.726285
  C      -7.943832     -4.677529      4.703422
  C      -6.902594     -3.793220      4.015486
  C      -7.513229     -2.899933      2.899147
  C      -7.953574     -3.629442      1.661272
  C      -7.078511     -3.783526      0.577959
  C      -7.420750     -4.557116     -0.528825
  C      -8.676482     -5.177917     -0.593067
  S      -9.074745     -6.081824     -2.064548
  C     -10.152173     -7.369116     -1.477781
  C     -11.323858     -7.631844     -2.197523
  C     -12.146209     -8.696191     -1.822404
  C     -11.819507     -9.482479     -0.717506
  C     -10.654413     -9.210633      0.006462
  C      -9.814227     -8.168273     -0.376794
  C      -9.582090     -4.992944      0.461934
  C      -9.217235     -4.234899      1.570745
  C      -4.616633     -4.904233      6.884906
  C      -3.160369     -5.083223      6.453448
  C      -2.264789     -3.985878      7.045629
  C      -0.770090     -4.206650      7.010865
  C      -0.186093     -5.474898      7.119956
  C       1.197509     -5.646010      7.161926
  C       2.046848     -4.533510      7.114068
  S       3.813399     -4.622383      7.177998
  C       4.127406     -6.369183      7.310047
  C       4.015643     -7.022496      8.544029
  C       4.310203     -8.382453      8.636314
  C       4.730776     -9.087731      7.505619
  C       4.852649     -8.432169      6.279191
  C       4.545593     -7.074431      6.175828
  C       1.476237     -3.254402      7.005120
  C       0.095256     -3.105173      6.946911
  H      -4.664233     -1.079327      2.488245
  H      -3.919404     -0.106162      1.200780
  H      -4.923156     -1.511815      0.785585
  H      -2.532871     -2.043927      0.510946
  H      -2.251133     -1.160288      3.413140
  H      -1.556118     -0.410789      1.972090
  H      -1.468867     -3.429653      4.171302
  H       0.515242     -4.895081      4.415560
  H       5.675440     -5.703022      2.665083
  H       7.709295     -4.491365      3.392808
  H       7.521917     -2.225105      4.419590
  H       5.270804     -1.202686      4.736065
  H       3.231276     -2.436078      4.072807
  H       2.439090     -2.848448      1.151719
  H       0.509290     -1.299382      0.987980
  H      -8.713379     -4.040725      5.160993
  H      -7.483932     -5.278895      5.498956
  H      -8.451850     -5.356101      4.005888
  H      -6.517922     -3.096589      4.771566
  H      -6.757604     -2.148562      2.629992
  H      -8.362535     -2.358697      3.345818
  H      -6.093381     -3.315209      0.620289
  H      -6.711833     -4.690064     -1.348231
  H     -11.591880     -6.998062     -3.043596
  H     -13.055966     -8.897272     -2.389504
  H     -12.470016    -10.304994     -0.418815
  H     -10.390591     -9.826763      0.867387
  H      -8.895272     -7.969644      0.175630
  H     -10.573166     -5.444264      0.412508
  H      -9.937048     -4.100718      2.380808
  H      -5.251769     -5.677715      6.434329
  H      -5.015337     -3.925768      6.584056
  H      -4.698157     -4.978057      7.978186
  H      -2.831644     -6.050801      6.867700
  H      -2.577447     -3.849763      8.096608
  H      -2.497909     -3.032766      6.543816
  H      -0.812395     -6.365611      7.189293
  H       1.616420     -6.648865      7.246187
  H       3.700961     -6.460492      9.424160
  H       4.223681     -8.890477      9.597694
  H       4.969692    -10.149140      7.582774
  H       5.184622     -8.979108      5.395612
  H       4.630548     -6.553469      5.222260
  H       2.121312     -2.375439      6.956554
  H      -0.323926     -2.100515      6.852519
  N      -4.146082     -2.553190      4.534141
  N      -4.495297     -1.495784      5.234516
  H      -4.302189     -1.536591      6.235980
  H      -4.329394     -0.590279      4.794603
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.101840182475
  N      -3.200635     -3.411506      1.892515
  C      -2.844050     -4.360677      0.851261
  C      -2.610084     -5.718478      1.467825
  N      -3.641569     -5.970540      2.493926
  C      -4.982340     -6.219624      1.923192
  C      -6.027661     -5.869602      2.957301
  N      -5.743853     -4.559190      3.527505
  Mo     -3.868836     -4.034658      3.640556
  N      -3.022983     -5.216220      4.977476
  C      -2.338974     -6.401035      4.479290
  C      -3.215134     -7.040036      3.424445
  H      -2.161460     -7.116083      5.297154
  H      -1.345894     -6.150460      4.069331
  H      -4.112403     -7.460771      3.895942
  H      -2.705323     -7.843166      2.865962
  H      -7.011512     -5.874568      2.465711
  H      -6.066482     -6.634465      3.756063
  H      -5.105695     -5.571354      1.047639
  H      -5.068458     -7.268693      1.592545
  H      -1.916466     -4.040078      0.348276
  H      -3.630066     -4.395488      0.071210
  H      -1.637557     -5.721805      1.978793
  H      -2.611263     -6.525875      0.715641
  C      -4.187918     -1.130574      1.493904
  C      -2.940778     -2.005909      1.525955
  C      -1.831170     -1.382338      2.404503
  C      -0.622916     -2.261994      2.540477
  C      -0.600280     -3.291124      3.489906
  C       0.497223     -4.143281      3.606917
  C       1.587192     -3.999556      2.740477
  S       2.931540     -5.151973      2.854533
  C       4.312731     -4.143337      3.333050
  C       5.581970     -4.727630      3.205417
  C       6.710966     -4.042008      3.650374
  C       6.591612     -2.763521      4.199777
  C       5.328145     -2.179972      4.307860
  C       4.188565     -2.865214      3.888223
  C       1.574382     -2.979461      1.778890
  C       0.486808     -2.114445      1.695094
  C      -7.937918     -4.677133      4.711702
  C      -6.896704     -3.793268      4.023097
  C      -7.509256     -2.897550      2.909892
  C      -7.952667     -3.625259      1.672160
  C      -7.079043     -3.780664      0.587959
  C      -7.424829     -4.551703     -0.519528
  C      -8.682689     -5.168023     -0.583451
  S      -9.086827     -6.067636     -2.055866
  C     -10.156167     -7.361044     -1.468060
  C     -11.321885     -7.635719     -2.193067
  C     -12.137871     -8.705037     -1.818394
  C     -11.811183     -9.484739     -0.708842
  C     -10.652204     -9.200927      0.020327
  C      -9.818072     -8.153410     -0.362158
  C      -9.586833     -4.981380      0.472543
  C      -9.218408     -4.226414      1.582195
  C      -4.609039     -4.906894      6.874254
  C      -3.152835     -5.084760      6.442813
  C      -2.257118     -3.988656      7.037007
  C      -0.762278     -4.208329      7.000554
  C      -0.177540     -5.475922      7.113502
  C       1.206199     -5.646307      7.157956
  C       2.054980     -4.533551      7.107917
  S       3.821147     -4.620918      7.178552
  C       4.133259     -6.368707      7.303692
  C       4.046168     -7.020905      8.540150
  C       4.337401     -8.381983      8.627054
  C       4.729000     -9.089839      7.487637
  C       4.825562     -8.435766      6.258170
  C       4.522731     -7.076608      6.160889
  C       1.483583     -3.254866      6.994802
  C       0.102623     -3.106593      6.934669
  H      -4.668450     -1.084055      2.480266
  H      -3.920799     -0.106125      1.197928
  H      -4.926216     -1.508325      0.775283
  H      -2.540532     -2.045746      0.498222
  H      -2.247914     -1.165111      3.400256
  H      -1.556450     -0.415488      1.957466
  H      -1.457732     -3.433380      4.161265
  H       0.529730     -4.892790      4.396250
  H       5.684336     -5.717652      2.757026
  H       7.692597     -4.507553      3.551720
  H       7.477329     -2.225213      4.537479
  H       5.221615     -1.183603      4.739680
  H       3.204772     -2.412550      4.005703
  H       2.425309     -2.861347      1.107102
  H       0.493770     -1.312314      0.953524
  H      -8.704432     -4.039444      5.173127
  H      -7.477609     -5.281941      5.504309
  H      -8.449849     -5.352176      4.013601
  H      -6.509324     -3.098352      4.779447
  H      -6.754293     -2.145761      2.640166
  H      -8.357478     -2.356971      3.359375
  H      -6.092449     -3.315483      0.629946
  H      -6.717067     -4.685766     -1.339725
  H     -11.590512     -7.007270     -3.042948
  H     -13.043011     -8.915130     -2.389602
  H     -12.456971    -10.311058     -0.410455
  H     -10.388319     -9.811514      0.885183
  H      -8.904085     -7.945428      0.195075
  H     -10.579525     -5.429137      0.423135
  H      -9.936892     -4.090763      2.393183
  H      -5.241796     -5.687057      6.431826
  H      -5.012047     -3.932990      6.564526
  H      -4.688813     -4.970701      7.968264
  H      -2.824613     -6.053241      6.855634
  H      -2.568149     -3.855830      8.088866
  H      -2.491217     -3.034000      6.538529
  H      -0.803414     -6.366766      7.185947
  H       1.625534     -6.648704      7.246452
  H       3.752916     -6.457088      9.426504
  H       4.270026     -8.889080      9.590439
  H       4.965460    -10.152129      7.560196
  H       5.135278     -8.984819      5.367834
  H       4.589093     -6.556452      5.205440
  H       2.127831     -2.375337      6.947038
  H      -0.316925     -2.102200      6.838682
  N      -4.138401     -2.551851      4.526105
  N      -4.484336     -1.496088      5.230709
  H      -4.288597     -1.542226      6.231313
  H      -4.310042     -0.590047      4.795479
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.101876686377
  N      -3.200145     -3.419147      1.871828
  C      -2.852781     -4.369608      0.828527
  C      -2.613484     -5.726553      1.445342
  N      -3.635741     -5.976291      2.481103
  C      -4.981120     -6.226262      1.921900
  C      -6.019477     -5.873900      2.962576
  N      -5.732934     -4.562350      3.529309
  Mo     -3.857840     -4.036763      3.624803
  N      -3.005909     -5.216362      4.959215
  C      -2.319510     -6.398487      4.458743
  C      -3.200508     -7.042870      3.410887
  H      -2.131286     -7.111066      5.276327
  H      -1.331180     -6.143524      4.040244
  H      -4.093386     -7.465479      3.889008
  H      -2.691762     -7.845516      2.850726
  H      -7.006351     -5.881002      2.476836
  H      -6.052176     -6.637656      3.762699
  H      -5.110603     -5.580048      1.045717
  H      -5.071404     -7.275942      1.594166
  H      -1.929495     -4.049839      0.317200
  H      -3.645232     -4.405155      0.055154
  H      -1.636134     -5.728516      1.947116
  H      -2.621366     -6.535564      0.694941
  C      -4.185533     -1.136476      1.473916
  C      -2.939419     -2.013697      1.503363
  C      -1.826747     -1.391859      2.378531
  C      -0.619157     -2.273355      2.507288
  C      -0.586525     -3.296752      3.462294
  C       0.514045     -4.145757      3.573333
  C       1.593709     -4.007505      2.693916
  S       2.949372     -5.147931      2.804563
  C       4.301034     -4.139718      3.362591
  C       5.570060     -4.738445      3.338060
  C       6.671637     -4.054229      3.847629
  C       6.528016     -2.762953      4.360946
  C       5.267216     -2.164918      4.364542
  C       4.152743     -2.847813      3.877908
  C       1.568388     -2.996371      1.723224
  C       0.479518     -2.131977      1.646514
  C      -7.924367     -4.676202      4.719239
  C      -6.882524     -3.794448      4.028747
  C      -7.497433     -2.896370      2.918797
  C      -7.947444     -3.623246      1.683095
  C      -7.077472     -3.783149      0.596723
  C      -7.430331     -4.552343     -0.509918
  C      -8.691693     -5.161421     -0.570459
  S      -9.107032     -6.057783     -2.041617
  C     -10.172615     -7.351835     -1.448864
  C     -11.333988     -7.634873     -2.177729
  C     -12.148110     -8.704623     -1.800608
  C     -11.824262     -9.476850     -0.684999
  C     -10.669650     -9.184732      0.047762
  C      -9.837184     -8.136565     -0.336686
  C      -9.592185     -4.969773      0.487788
  C      -9.216671     -4.217512      1.596741
  C      -4.595929     -4.915910      6.854157
  C      -3.138701     -5.088597      6.424332
  C      -2.247018     -3.991694      7.022645
  C      -0.751577     -4.206790      6.988267
  C      -0.163919     -5.472145      7.109128
  C       1.220174     -5.638573      7.164191
  C       2.066007     -4.523708      7.115467
  S       3.831265     -4.605702      7.208741
  C       4.143196     -6.356261      7.297851
  C       4.120741     -7.019357      8.531050
  C       4.406516     -8.383406      8.589404
  C       4.725267     -9.083715      7.423180
  C       4.756071     -8.419269      6.195789
  C       4.461135     -7.056621      6.128580
  C       1.491589     -3.246897      6.992190
  C       0.110732     -3.102826      6.922769
  H      -4.666939     -1.092086      2.459925
  H      -3.916174     -0.111689      1.181052
  H      -4.923672     -1.510665      0.753200
  H      -2.542300     -2.054366      0.474497
  H      -2.239902     -1.175800      3.375905
  H      -1.551490     -0.425084      1.931795
  H      -1.436583     -3.438738      4.143179
  H       0.556678     -4.889184      4.368115
  H       5.693201     -5.740058      2.921592
  H       7.652243     -4.531851      3.829911
  H       7.393266     -2.226789      4.750935
  H       5.140904     -1.157784      4.764863
  H       3.169783     -2.379960      3.909403
  H       2.411171     -2.884064      1.040348
  H       0.477137     -1.334975      0.899465
  H      -8.686428     -4.036328      5.184979
  H      -7.464122     -5.285019      5.508685
  H      -8.441698     -5.347107      4.021143
  H      -6.491320     -3.101083      4.784584
  H      -6.742569     -2.145666      2.646063
  H      -8.342876     -2.354831      3.372253
  H      -6.088614     -3.322685      0.635883
  H      -6.725438     -4.689945     -1.331952
  H     -11.600957     -7.012555     -3.032649
  H     -13.049911     -8.920835     -2.374791
  H     -12.468856    -10.303324     -0.384577
  H     -10.407829     -9.789097      0.917599
  H      -8.926952     -7.922070      0.224285
  H     -10.587574     -5.411720      0.440466
  H      -9.932083     -4.077682      2.409700
  H      -5.224113     -5.703556      6.418427
  H      -5.005569     -3.947041      6.537526
  H      -4.674288     -4.972160      7.948703
  H      -2.809406     -6.057539      6.835544
  H      -2.559011     -3.863518      8.074730
  H      -2.483758     -3.036347      6.526903
  H      -0.787812     -6.364420      7.182780
  H       1.641751     -6.639244      7.261549
  H       3.881248     -6.461614      9.437174
  H       4.389744     -8.898967      9.550470
  H       4.957004    -10.148357      7.472943
  H       5.009811     -8.962681      5.284511
  H       4.479122     -6.527723      5.175948
  H       2.133218     -2.365325      6.948152
  H      -0.311057     -2.099670      6.823002
  N      -4.122536     -2.551845      4.508625
  N      -4.466505     -1.498028      5.217495
  H      -4.280981     -1.550191      6.219903
  H      -4.290084     -0.589154      4.788834
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.101927291683
  N      -3.195246     -3.426278      1.854140
  C      -2.855771     -4.376129      0.807576
  C      -2.610853     -5.733200      1.422127
  N      -3.624673     -5.983777      2.465609
  C      -4.973597     -6.234327      1.915902
  C      -6.006205     -5.883285      2.963008
  N      -5.718593     -4.571921      3.529694
  Mo     -3.844158     -4.042847      3.609406
  N      -2.983916     -5.220800      4.938896
  C      -2.295225     -6.399703      4.435145
  C      -3.180951     -7.048297      3.393410
  H      -2.096623     -7.110583      5.251676
  H      -1.311524     -6.140096      4.008644
  H      -4.069619     -7.472843      3.877641
  H      -2.673486     -7.850069      2.830833
  H      -6.995714     -5.892351      2.482582
  H      -6.032525     -6.647939      3.762532
  H      -5.108950     -5.587817      1.040809
  H      -5.066848     -7.283764      1.588064
  H      -1.936440     -4.055725      0.289567
  H      -3.653876     -4.411168      0.040150
  H      -1.629164     -5.734357      1.915403
  H      -2.624103     -6.541962      0.671514
  C      -4.183101     -1.143977      1.456636
  C      -2.936263     -2.020507      1.484528
  C      -1.822622     -1.399043      2.358191
  C      -0.614155     -2.280489      2.478329
  C      -0.570423     -3.300146      3.436746
  C       0.533463     -4.146308      3.538510
  C       1.601978     -4.010929      2.645683
  S       2.969660     -5.139119      2.748397
  C       4.294123     -4.130351      3.369011
  C       5.562622     -4.730020      3.402961
  C       6.640826     -4.045130      3.958233
  C       6.476059     -2.752074      4.461150
  C       5.217720     -2.152473      4.404696
  C       4.125390     -2.835502      3.869708
  C       1.563450     -3.005894      1.669166
  C       0.472806     -2.142536      1.602213
  C      -7.906385     -4.688099      4.726537
  C      -6.865670     -3.805139      4.035661
  C      -7.484675     -2.902542      2.931691
  C      -7.941942     -3.625490      1.696416
  C      -7.076846     -3.785703      0.606324
  C      -7.437255     -4.549787     -0.501481
  C      -8.701452     -5.152903     -0.559039
  S      -9.128374     -6.041617     -2.031504
  C     -10.193945     -7.335432     -1.438447
  C     -11.355900     -7.616114     -2.167362
  C     -12.171569     -8.684894     -1.791120
  C     -11.848782     -9.458805     -0.676386
  C     -10.693500     -9.169133      0.056229
  C      -9.859493     -8.121800     -0.327165
  C      -9.597023     -4.960861      0.503345
  C      -9.213985     -4.214174      1.613368
  C      -4.580569     -4.933700      6.830842
  C      -3.121529     -5.098902      6.403800
  C      -2.236572     -4.000692      7.009287
  C      -0.740286     -4.209637      6.984429
  C      -0.148413     -5.471561      7.116736
  C       1.235991     -5.631385      7.186997
  C       2.077162     -4.513186      7.139766
  S       3.840940     -4.589034      7.261486
  C       4.146646     -6.342394      7.324662
  C       4.219352     -7.001636      8.557446
  C       4.493715     -8.368900      8.597035
  C       4.701503     -9.076676      7.410738
  C       4.633937     -8.416686      6.182085
  C       4.353786     -7.050291      6.135231
  C       1.498260     -3.239389      7.004166
  C       0.117713     -3.101977      6.921452
  H      -4.664229     -1.099875      2.442692
  H      -3.913990     -0.119172      1.163560
  H      -4.921174     -1.518256      0.735871
  H      -2.540854     -2.060776      0.455034
  H      -2.233365     -1.187071      3.357262
  H      -1.548892     -0.430876      1.913684
  H      -1.412632     -3.442486      4.127582
  H       0.587421     -4.885794      4.336505
  H       5.703019     -5.734183      2.998173
  H       7.620359     -4.524364      3.986621
  H       7.323503     -2.216242      4.888769
  H       5.074746     -1.143015      4.793351
  H       3.144837     -2.362683      3.847679
  H       2.397613     -2.897370      0.975243
  H       0.460234     -1.348802      0.851853
  H      -8.665048     -4.048560      5.198208
  H      -7.444742     -5.301574      5.511432
  H      -8.427991     -5.354536      4.027397
  H      -6.471241     -3.114813      4.792601
  H      -6.730561     -2.151758      2.657277
  H      -8.327245     -2.361778      3.391291
  H      -6.086243     -3.329015      0.642754
  H      -6.736030     -4.687189     -1.326626
  H     -11.622258     -6.992761     -3.021703
  H     -13.073861     -8.898972     -2.365308
  H     -12.494656    -10.284420     -0.376474
  H     -10.432354     -9.774675      0.925433
  H      -8.949085     -7.909100      0.234180
  H     -10.594646     -5.397897      0.458007
  H      -9.925584     -4.073382      2.429463
  H      -5.204668     -5.722657      6.391613
  H      -4.994708     -3.965417      6.518490
  H      -4.659495     -4.995253      7.925107
  H      -2.790618     -6.068607      6.812100
  H      -2.554581     -3.876327      8.059945
  H      -2.474200     -3.045559      6.513768
  H      -0.768974     -6.366240      7.190106
  H       1.661235     -6.629388      7.295355
  H       4.061956     -6.438353      9.477965
  H       4.552168     -8.881411      9.558059
  H       4.923160    -10.144085      7.445075
  H       4.800557     -8.966440      5.254680
  H       4.296626     -6.523996      5.182811
  H       2.135711     -2.354788      6.965390
  H      -0.307605     -2.101058      6.814653
  N      -4.107651     -2.557960      4.493842
  N      -4.454665     -1.507946      5.207628
  H      -4.274934     -1.566106      6.210878
  H      -4.274685     -0.596012      4.786826
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.102020974652
  N      -3.192454     -3.424166      1.833965
  C      -2.859722     -4.375949      0.786969
  C      -2.609267     -5.731296      1.402927
  N      -3.615417     -5.980600      2.453708
  C      -4.967539     -6.233335      1.913631
  C      -5.994642     -5.881891      2.966189
  N      -5.707129     -4.569053      3.529086
  Mo     -3.833672     -4.035592      3.592655
  N      -2.963359     -5.207642      4.919502
  C      -2.272629     -6.384665      4.415283
  C      -3.163474     -7.040719      3.382208
  H      -2.062763     -7.091110      5.232754
  H      -1.294013     -6.121436      3.979284
  H      -4.047797     -7.465628      3.874039
  H      -2.657650     -7.843352      2.819365
  H      -6.986669     -5.894651      2.491128
  H      -6.014252     -6.645311      3.767104
  H      -5.108998     -5.588482      1.038261
  H      -5.062991     -7.283319      1.588019
  H      -1.944180     -4.055938      0.262054
  H      -3.663010     -4.412716      0.025126
  H      -1.623934     -5.730146      1.888877
  H      -2.626704     -6.541632      0.654068
  C      -4.185318     -1.144113      1.429777
  C      -2.937205     -2.018843      1.458670
  C      -1.822717     -1.393826      2.328676
  C      -0.612534     -2.273759      2.444835
  C      -0.558756     -3.285268      3.411234
  C       0.547534     -4.128511      3.509153
  C       1.606177     -4.000487      2.604486
  S       2.982324     -5.119762      2.705617
  C       4.274556     -4.120125      3.405606
  C       5.534461     -4.729395      3.512778
  C       6.585083     -4.050805      4.124528
  C       6.402683     -2.755027      4.614552
  C       5.154694     -2.145954      4.485166
  C       4.088793     -2.821716      3.890239
  C       1.556548     -3.005489      1.618218
  C       0.464283     -2.143158      1.555092
  C      -7.891547     -4.686458      4.732142
  C      -6.852789     -3.803104      4.038645
  C      -7.476470     -2.901403      2.936672
  C      -7.938572     -3.625799      1.703902
  C      -7.077631     -3.788131      0.610872
  C      -7.442971     -4.552686     -0.495102
  C      -8.708039     -5.154234     -0.547565
  S      -9.142339     -6.043730     -2.017522
  C     -10.198362     -7.342611     -1.418559
  C     -11.359892     -7.631951     -2.144882
  C     -12.168704     -8.704514     -1.764713
  C     -11.839681     -9.473779     -0.648592
  C     -10.684902     -9.175487      0.081308
  C      -9.857576     -8.124290     -0.305965
  C      -9.599436     -4.960446      0.518087
  C      -9.211572     -4.213234      1.626062
  C      -4.562265     -4.921047      6.811565
  C      -3.103396     -5.087397      6.383952
  C      -2.216579     -3.991086      6.990103
  C      -0.721041     -4.206908      6.975866
  C      -0.135425     -5.469607      7.126720
  C       1.248022     -5.633835      7.210420
  C       2.094058     -4.519509      7.155786
  S       3.855922     -4.601965      7.302800
  C       4.147533     -6.359134      7.322348
  C       4.343464     -7.022573      8.538704
  C       4.604508     -8.393229      8.546567
  C       4.670152     -9.100599      7.344071
  C       4.475486     -8.436752      6.130584
  C       4.213963     -7.066333      6.116143
  C       1.521193     -3.245100      7.001840
  C       0.141955     -3.103263      6.907588
  H      -4.664164     -1.095214      2.416628
  H      -3.917827     -0.120696      1.130392
  H      -4.924495     -1.522966      0.712588
  H      -2.543799     -2.061921      0.428543
  H      -2.231346     -1.182406      3.328538
  H      -1.551309     -0.425696      1.882716
  H      -1.393788     -3.424978      4.110919
  H       0.610735     -4.861305      4.312515
  H       5.689167     -5.737078      3.122163
  H       7.557377     -4.537972      4.209623
  H       7.228887     -2.225051      5.088488
  H       4.998185     -1.133500      4.860656
  H       3.117109     -2.337726      3.804915
  H       2.383145     -2.904200      0.914241
  H       0.442919     -1.356101      0.797961
  H      -8.648386     -4.046889      5.206680
  H      -7.428144     -5.300863      5.515163
  H      -8.415646     -5.351933      4.033957
  H      -6.456666     -3.112628      4.794546
  H      -6.724086     -2.150228      2.658664
  H      -8.317580     -2.361177      3.399520
  H      -6.086521     -3.332359      0.643032
  H      -6.744666     -4.691297     -1.322507
  H     -11.631381     -7.012418     -3.000368
  H     -13.070661     -8.925187     -2.336935
  H     -12.480233    -10.302361     -0.345502
  H     -10.418699     -9.777350      0.951535
  H      -8.947632     -7.904963      0.253464
  H     -10.597710     -5.396354      0.476606
  H      -9.919909     -4.070772      2.444699
  H      -5.188325     -5.706139      6.368295
  H      -4.974862     -3.949924      6.506293
  H      -4.640187     -4.989613      7.905528
  H      -2.774802     -6.058261      6.791426
  H      -2.539649     -3.861758      8.038593
  H      -2.447146     -3.037141      6.489064
  H      -0.760120     -6.360913      7.206478
  H       1.668636     -6.631945      7.335265
  H       4.291738     -6.460014      9.471508
  H       4.760429     -8.909037      9.494849
  H       4.879327    -10.171068      7.352827
  H       4.530339     -8.986526      5.189952
  H       4.059380     -6.536104      5.176659
  H       2.162207     -2.363308      6.960760
  H      -0.278507     -2.101904      6.786950
  N      -4.097946     -2.548913      4.473789
  N      -4.449772     -1.501425      5.189390
  H      -4.262708     -1.559844      6.191301
  H      -4.268326     -0.588785      4.770771
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.102142646000
  N      -3.188163     -3.414000      1.812569
  C      -2.857342     -4.369056      0.768399
  C      -2.599179     -5.719991      1.390301
  N      -3.599827     -5.967943      2.446194
  C      -4.953323     -6.228157      1.914006
  C      -5.977027     -5.876724      2.969577
  N      -5.694830     -4.559547      3.523971
  Mo     -3.824173     -4.016691      3.575228
  N      -2.943628     -5.177567      4.903716
  C      -2.247178     -6.352521      4.403148
  C      -3.139168     -7.020556      3.378711
  H      -2.026767     -7.051720      5.223918
  H      -1.273155     -6.084727      3.959596
  H      -4.019052     -7.447165      3.876960
  H      -2.631658     -7.823943      2.818481
  H      -6.970987     -5.897906      2.498792
  H      -5.988488     -6.636013      3.774533
  H      -5.101559     -5.588205      1.036194
  H      -5.046742     -7.280078      1.593928
  H      -1.945641     -4.048236      0.237385
  H      -3.664334     -4.412101      0.010757
  H      -1.612104     -5.712067      1.872661
  H      -2.615852     -6.534369      0.645827
  C      -4.191534     -1.139453      1.396997
  C      -2.940407     -2.009417      1.429192
  C      -1.826473     -1.376518      2.294252
  C      -0.612541     -2.251683      2.412961
  C      -0.549377     -3.252338      3.390481
  C       0.560842     -4.090103      3.491038
  C       1.614130     -3.967339      2.579795
  S       3.001024     -5.073615      2.686714
  C       4.254435     -4.078438      3.460563
  C       5.508405     -4.688289      3.623233
  C       6.530340     -4.011277      4.282649
  C       6.325674     -2.717351      4.769145
  C       5.084613     -2.108554      4.586053
  C       4.046885     -2.781570      3.939614
  C       1.555249     -2.983455      1.583154
  C       0.458534     -2.126628      1.515733
  C      -7.875817     -4.682875      4.733054
  C      -6.842537     -3.797195      4.034240
  C      -7.473136     -2.902537      2.930702
  C      -7.937904     -3.634635      1.703474
  C      -7.080059     -3.802777      0.608931
  C      -7.447715     -4.574645     -0.491126
  C      -8.712306     -5.177742     -0.536271
  S      -9.150377     -6.076379     -1.999510
  C     -10.203540     -7.372461     -1.389686
  C     -11.365218     -7.669055     -2.112900
  C     -12.171455     -8.740734     -1.724792
  C     -11.839909     -9.501696     -0.603731
  C     -10.685170     -9.195934      0.123169
  C      -9.860251     -8.145791     -0.272031
  C      -9.600852     -4.978206      0.530777
  C      -9.210554     -4.223771      1.632954
  C      -4.539760     -4.874357      6.798101
  C      -3.083230     -5.052144      6.367628
  C      -2.184055     -3.961707      6.966466
  C      -0.691923     -4.202017      6.960865
  C      -0.128705     -5.472117      7.134418
  C       1.251363     -5.659003      7.223070
  C       2.117381     -4.560865      7.149788
  S       3.877202     -4.672862      7.306019
  C       4.138406     -6.434888      7.297194
  C       4.402911     -7.105492      8.496192
  C       4.646726     -8.479362      8.483315
  C       4.622330     -9.183425      7.277547
  C       4.356773     -8.512342      6.081033
  C       4.117432     -7.138282      6.086562
  C       1.567073     -3.279419      6.975069
  C       0.190384     -3.114832      6.876825
  H      -4.668913     -1.085552      2.384230
  H      -3.927766     -0.117202      1.090414
  H      -4.930545     -1.525402      0.683445
  H      -2.549021     -2.056510      0.398429
  H      -2.233780     -1.161786      3.293813
  H      -1.559023     -0.409643      1.843127
  H      -1.379669     -3.389334      4.095929
  H       0.631092     -4.814793      4.300777
  H       5.680987     -5.695238      3.238312
  H       7.497875     -4.498840      4.409734
  H       7.129404     -2.189271      5.282223
  H       4.911104     -1.097045      4.956820
  H       3.081054     -2.295249      3.809166
  H       2.378458     -2.886317      0.874549
  H       0.430117     -1.347545      0.750623
  H      -8.633716     -4.044879      5.208038
  H      -7.408043     -5.293412      5.516453
  H      -8.399560     -5.351992      4.038082
  H      -6.447520     -3.102726      4.787045
  H      -6.724350     -2.150080      2.646390
  H      -8.314249     -2.362802      3.394125
  H      -6.089118     -3.346285      0.635408
  H      -6.751339     -4.717771     -1.319400
  H     -11.638955     -7.055779     -2.972184
  H     -13.073505     -8.967069     -2.294686
  H     -12.478471    -10.329537     -0.294418
  H     -10.416966     -9.791213      0.997329
  H      -8.950315     -7.920888      0.285251
  H     -10.598757     -5.415477      0.494899
  H      -9.916560     -4.076999      2.452878
  H      -5.172405     -5.655237      6.356869
  H      -4.946024     -3.900578      6.493127
  H      -4.615759     -4.941464      7.892259
  H      -2.761799     -6.024270      6.777765
  H      -2.508976     -3.816720      8.012404
  H      -2.398092     -3.009466      6.454655
  H      -0.768968     -6.350822      7.229173
  H       1.654081     -6.662061      7.366006
  H       4.417508     -6.546313      9.432225
  H       4.856762     -9.000716      9.418032
  H       4.815740    -10.256886      7.269396
  H       4.341318     -9.059270      5.137264
  H       3.910052     -6.601852      5.160454
  H       2.223743     -2.410041      6.920429
  H      -0.212038     -2.108676      6.736898
  N      -4.093157     -2.526238      4.448745
  N      -4.452691     -1.479625      5.162366
  H      -4.247206     -1.531132      6.161078
  H      -4.277176     -0.568402      4.738094
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.102363073332
  N      -3.187238     -3.398895      1.817002
  C      -2.852431     -4.359990      0.779421
  C      -2.599245     -5.708374      1.408050
  N      -3.605785     -5.952381      2.459439
  C      -4.957127     -6.213478      1.922330
  C      -5.983900     -5.857591      2.972949
  N      -5.702027     -4.538234      3.521171
  Mo     -3.829984     -3.996970      3.579910
  N      -2.950975     -5.151556      4.914669
  C      -2.258763     -6.332033      4.420214
  C      -3.151253     -7.002237      3.397954
  H      -2.042354     -7.027596      5.245109
  H      -1.282873     -6.070220      3.976856
  H      -4.033962     -7.422135      3.896991
  H      -2.646288     -7.810748      2.842830
  H      -6.976479     -5.878949      2.499999
  H      -5.999209     -6.612966      3.781510
  H      -5.102187     -5.576260      1.041948
  H      -5.048551     -7.266475      1.605431
  H      -1.937527     -4.042989      0.251544
  H      -3.656059     -4.405027      0.018218
  H      -1.615009     -5.700700      1.895986
  H      -2.612748     -6.524802      0.665681
  C      -4.192337     -1.128062      1.387935
  C      -2.941252     -1.997314      1.423714
  C      -1.826570     -1.357100      2.283407
  C      -0.612267     -2.230735      2.413034
  C      -0.557594     -3.226004      3.397273
  C       0.547695     -4.069154      3.508917
  C       1.607602     -3.953675      2.603455
  S       2.981052     -5.074678      2.720762
  C       4.238745     -4.092479      3.504995
  C       5.493911     -4.702029      3.653585
  C       6.518160     -4.031148      4.316413
  C       6.313202     -2.744191      4.819579
  C       5.068986     -2.136044      4.652805
  C       4.029136     -2.803159      4.004141
  C       1.560444     -2.971246      1.604724
  C       0.466642     -2.111865      1.524782
  C      -7.884383     -4.657527      4.727547
  C      -6.851775     -3.774261      4.024720
  C      -7.481159     -2.890045      2.912028
  C      -7.940476     -3.631524      1.687729
  C      -7.080285     -3.803804      0.595402
  C      -7.441871     -4.587070     -0.498803
  C      -8.702622     -5.198770     -0.540727
  S      -9.130119     -6.114671     -1.996835
  C     -10.173653     -7.415001     -1.378922
  C     -11.339533     -7.718638     -2.092543
  C     -12.136860     -8.794411     -1.696944
  C     -11.792056     -9.552001     -0.577554
  C     -10.633371     -9.239114      0.139970
  C      -9.817315     -8.185124     -0.263329
  C      -9.593591     -4.995995      0.523775
  C      -9.209543     -4.229056      1.619789
  C      -4.541843     -4.828032      6.811942
  C      -3.087558     -5.017753      6.378235
  C      -2.179448     -3.929563      6.968641
  C      -0.690098     -4.186258      6.964455
  C      -0.141750     -5.461976      7.146150
  C       1.236035     -5.664731      7.225074
  C       2.115319     -4.577605      7.136521
  S       3.875943     -4.711241      7.272870
  C       4.127597     -6.473907      7.243386
  C       4.400507     -7.158832      8.432266
  C       4.648562     -8.531812      8.400102
  C       4.618750     -9.220789      7.185952
  C       4.344898     -8.534505      5.999378
  C       4.103860     -7.161452      6.023133
  C       1.580104     -3.291720      6.954907
  C       0.204451     -3.110646      6.865175
  H      -4.660791     -1.059519      2.378579
  H      -3.931943     -0.110267      1.064198
  H      -4.937352     -1.524858      0.687016
  H      -2.550665     -2.052516      0.393019
  H      -2.234422     -1.133447      3.280882
  H      -1.560487     -0.393868      1.823547
  H      -1.394449     -3.352392      4.096834
  H       0.609206     -4.792726      4.320413
  H       5.666183     -5.703585      3.254901
  H       7.487547     -4.517941      4.432157
  H       7.118722     -2.220565      5.334608
  H       4.895341     -1.130521      5.039719
  H       3.058834     -2.319947      3.890477
  H       2.389365     -2.878882      0.902042
  H       0.446435     -1.336097      0.755958
  H      -8.646273     -4.018759      5.195100
  H      -7.416441     -5.259807      5.517311
  H      -8.403321     -5.334641      4.036676
  H      -6.460199     -3.073573      4.773409
  H      -6.732467     -2.138388      2.625071
  H      -8.324861     -2.348373      3.368564
  H      -6.091567     -3.342072      0.619658
  H      -6.743341     -4.733684     -1.324769
  H     -11.623170     -7.107696     -2.950251
  H     -13.042022     -9.026724     -2.259535
  H     -12.423328    -10.383328     -0.262455
  H     -10.354799     -9.832239      1.012389
  H      -8.903699     -7.955033      0.285459
  H     -10.588460     -5.440428      0.490898
  H      -9.917614     -4.080461      2.437677
  H      -5.184335     -5.595714      6.362108
  H      -4.935483     -3.845417      6.518966
  H      -4.618299     -4.906942      7.905341
  H      -2.769933     -5.988958      6.792797
  H      -2.504319     -3.774035      8.013227
  H      -2.384289     -2.979301      6.449359
  H      -0.792392     -6.331769      7.250948
  H       1.627456     -6.671480      7.370832
  H       4.419140     -6.612194      9.375504
  H       4.865877     -9.064317      9.326909
  H       4.813134    -10.293878      7.163106
  H       4.324942     -9.068919      5.048486
  H       3.890333     -6.613319      5.104652
  H       2.248724     -2.432768      6.880506
  H      -0.186715     -2.101782      6.713817
  N      -4.102493     -2.503978      4.446961
  N      -4.463383     -1.452544      5.151474
  H      -4.230467     -1.487002      6.144694
  H      -4.299766     -0.547296      4.710352
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.102419315994
  N      -3.179121     -3.403327      1.799354
  C      -2.843958     -4.373476      0.769694
  C      -2.585951     -5.715673      1.410020
  N      -3.590614     -5.953920      2.465605
  C      -4.941567     -6.226513      1.932373
  C      -5.968910     -5.863918      2.979943
  N      -5.689903     -4.538192      3.515849
  Mo     -3.818905     -3.989424      3.568329
  N      -2.936884     -5.129471      4.915112
  C      -2.240148     -6.311571      4.428847
  C      -3.130494     -6.994236      3.412958
  H      -2.019446     -6.999471      5.258954
  H      -1.266068     -6.048917      3.982252
  H      -4.010983     -7.413284      3.916566
  H      -2.622652     -7.805446      2.864437
  H      -6.961563     -5.891697      2.507066
  H      -5.982942     -6.611730      3.795531
  H      -5.090293     -5.598809      1.045857
  H      -5.027628     -7.283104      1.626234
  H      -1.931253     -4.059415      0.236243
  H      -3.649402     -4.427915      0.010978
  H      -1.601318     -5.701118      1.897018
  H      -2.598022     -6.538588      0.674797
  C      -4.189688     -1.138689      1.355482
  C      -2.936184     -2.004092      1.396647
  C      -1.825619     -1.354989      2.254566
  C      -0.608164     -2.222755      2.391937
  C      -0.549172     -3.209561      3.385189
  C       0.557823     -4.050632      3.500738
  C       1.616790     -3.937265      2.592565
  S       2.994891     -5.052160      2.710822
  C       4.215548     -4.093038      3.578674
  C       5.456095     -4.715844      3.783220
  C       6.450386     -4.062900      4.506557
  C       6.230582     -2.780918      5.015979
  C       5.000993     -2.160237      4.795595
  C       3.990090     -2.809338      4.085503
  C       1.566194     -2.961329      1.588358
  C       0.469326     -2.106940      1.502342
  C      -7.874195     -4.651645      4.720294
  C      -6.842550     -3.772359      4.011115
  C      -7.471712     -2.898893      2.889555
  C      -7.929895     -3.652473      1.672536
  C      -7.068910     -3.835207      0.582534
  C      -7.429095     -4.630420     -0.503442
  C      -8.689597     -5.242857     -0.539955
  S      -9.115717     -6.172450     -1.987390
  C     -10.189689     -7.443774     -1.361681
  C     -11.359097     -7.728275     -2.077496
  C     -12.181096     -8.783041     -1.675953
  C     -11.857143     -9.538245     -0.548610
  C     -10.694764     -9.244349      0.171019
  C      -9.854441     -8.211662     -0.237906
  C      -9.582060     -5.028381      0.520998
  C      -9.198963     -4.250533      1.609521
  C      -4.524593     -4.788152      6.811236
  C      -3.071268     -4.983980      6.378185
  C      -2.161084     -3.891927      6.960079
  C      -0.673270     -4.157591      6.964911
  C      -0.135999     -5.435103      7.168237
  C       1.239201     -5.647874      7.254074
  C       2.128012     -4.569695      7.150032
  S       3.886452     -4.718013      7.298073
  C       4.136491     -6.478264      7.197912
  C       4.484948     -7.198093      8.345547
  C       4.738019     -8.568395      8.254357
  C       4.634139     -9.219646      7.024109
  C       4.282615     -8.498297      5.879179
  C       4.040089     -7.128141      5.960384
  C       1.604704     -3.282874      6.943657
  C       0.230135     -3.091118      6.850306
  H      -4.657402     -1.066316      2.346446
  H      -3.933071     -0.121788      1.026027
  H      -4.933967     -1.542019      0.657635
  H      -2.543459     -2.064998      0.367111
  H      -2.235953     -1.127411      3.250210
  H      -1.562768     -0.393396      1.789364
  H      -1.386510     -3.333105      4.085512
  H       0.621369     -4.770969      4.315200
  H       5.640300     -5.714087      3.381628
  H       7.408450     -4.559943      4.665290
  H       7.012909     -2.271357      5.578721
  H       4.815507     -1.159055      5.188398
  H       3.028769     -2.318291      3.934996
  H       2.395079     -2.870525      0.885461
  H       0.445684     -1.336993      0.727773
  H      -8.637599     -4.010514      5.182108
  H      -7.405891     -5.246983      5.515168
  H      -8.391160     -5.335273      4.034391
  H      -6.454060     -3.064092      4.754243
  H      -6.722541     -2.150380      2.595471
  H      -8.315547     -2.352459      3.340148
  H      -6.080406     -3.372559      0.602880
  H      -6.730133     -4.785788     -1.327477
  H     -11.626001     -7.118827     -2.941680
  H     -13.088887     -9.000628     -2.240194
  H     -12.507603    -10.352865     -0.228859
  H     -10.432641     -9.835601      1.049807
  H      -8.937954     -7.996610      0.312696
  H     -10.577029     -5.472908      0.491536
  H      -9.908022     -4.093402      2.424961
  H      -5.168078     -5.561287      6.372347
  H      -4.917701     -3.809293      6.505128
  H      -4.599838     -4.852224      7.905659
  H      -2.754149     -5.951804      6.800386
  H      -2.489397     -3.723723      8.001732
  H      -2.359857     -2.946359      6.429954
  H      -0.794392     -6.297389      7.286546
  H       1.621721     -6.655339      7.417550
  H       4.557933     -6.681303      9.302910
  H       5.015512     -9.127962      9.148611
  H       4.830846    -10.290318      6.955361
  H       4.205924     -9.003073      4.914900
  H       3.771447     -6.552590      5.073881
  H       2.282240     -2.432905      6.847433
  H      -0.152625     -2.081902      6.680067
  N      -4.093145     -2.490036      4.422573
  N      -4.452970     -1.433825      5.119406
  H      -4.229762     -1.459425      6.115231
  H      -4.306716     -0.529752      4.669557
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.102435451337
  N      -3.168050     -3.408447      1.824975
  C      -2.820781     -4.379819      0.799528
  C      -2.570850     -5.723078      1.441043
  N      -3.588875     -5.963746      2.484390
  C      -4.932735     -6.238724      1.933600
  C      -5.972590     -5.875511      2.968420
  N      -5.695526     -4.550168      3.508153
  Mo     -3.823113     -4.002694      3.587832
  N      -2.956160     -5.144903      4.944640
  C      -2.259895     -6.330115      4.462922
  C      -3.140463     -7.006695      3.435023
  H      -2.054669     -7.021991      5.293869
  H      -1.278439     -6.071607      4.030451
  H      -4.027718     -7.423573      3.928422
  H      -2.629158     -7.818383      2.890456
  H      -6.959758     -5.899117      2.483958
  H      -5.999847     -6.623496      3.783532
  H      -5.071456     -5.610961      1.045520
  H      -5.011179     -7.295478      1.626367
  H      -1.901476     -4.066530      0.276922
  H      -3.617275     -4.433893      0.031408
  H      -1.592328     -5.710717      1.940190
  H      -2.574607     -6.544152      0.703609
  C      -4.175286     -1.145414      1.379990
  C      -2.921206     -2.009843      1.425982
  C      -1.818376     -1.360073      2.293298
  C      -0.601709     -2.226328      2.440636
  C      -0.557029     -3.222677      3.425741
  C       0.544957     -4.071018      3.545730
  C       1.616601     -3.948359      2.650864
  S       2.981481     -5.078508      2.764196
  C       4.255321     -4.107124      3.537609
  C       5.520549     -4.704859      3.629718
  C       6.558289     -4.037839      4.276375
  C       6.354951     -2.766101      4.816179
  C       5.096957     -2.171339      4.711121
  C       4.043661     -2.836588      4.083405
  C       1.581616     -2.959282      1.659388
  C       0.488139     -2.102482      1.568180
  C      -7.888584     -4.658947      4.697439
  C      -6.852485     -3.782431      3.991623
  C      -7.472124     -2.911845      2.861892
  C      -7.924743     -3.668009      1.644564
  C      -7.059480     -3.852526      0.558133
  C      -7.413967     -4.652510     -0.526200
  C      -8.673122     -5.267735     -0.565134
  S      -9.089436     -6.204613     -2.010460
  C     -10.201243     -7.445657     -1.389960
  C     -11.377094     -7.696076     -2.107855
  C     -12.229380     -8.727348     -1.708390
  C     -11.928494     -9.492299     -0.581130
  C     -10.759314     -9.232462      0.140569
  C      -9.889472     -8.223625     -0.266322
  C      -9.570293     -5.050503      0.491113
  C      -9.192665     -4.268113      1.578256
  C      -4.550738     -4.809121      6.833193
  C      -3.094335     -4.999326      6.407736
  C      -2.195818     -3.902316      6.999724
  C      -0.706055     -4.152969      7.003191
  C      -0.157901     -5.429086      7.185223
  C       1.218354     -5.630545      7.265849
  C       2.097249     -4.542841      7.180732
  S       3.856714     -4.683502      7.318799
  C       4.122036     -6.441304      7.224422
  C       4.432838     -7.164251      8.381054
  C       4.699780     -8.532605      8.292102
  C       4.648622     -9.178069      7.055738
  C       4.334705     -8.453300      5.902154
  C       4.076584     -7.085995      5.981396
  C       1.563594     -3.257869      6.993266
  C       0.186977     -3.076737      6.903976
  H      -4.644269     -1.073275      2.370648
  H      -3.920350     -0.128158      1.050479
  H      -4.918216     -1.550696      0.682041
  H      -2.519787     -2.069357      0.399770
  H      -2.237155     -1.133307      3.285934
  H      -1.554455     -0.397664      1.830379
  H      -1.406429     -3.345062      4.112508
  H       0.595908     -4.802697      4.352084
  H       5.691447     -5.693066      3.198912
  H       7.537046     -4.514391      4.347383
  H       7.171301     -2.243988      5.315630
  H       4.923860     -1.180309      5.134059
  H       3.059391     -2.372286      4.031305
  H       2.420061     -2.860709      0.969162
  H       0.475914     -1.324640      0.801234
  H      -8.656456     -4.016828      5.150359
  H      -7.424902     -5.249562      5.498723
  H      -8.398962     -5.347379      4.011461
  H      -6.469782     -3.071120      4.734778
  H      -6.717933     -2.167530      2.569685
  H      -8.316876     -2.360386      3.304633
  H      -6.071782     -3.387999      0.580912
  H      -6.712030     -4.810266     -1.347295
  H     -11.624839     -7.078523     -2.972004
  H     -13.142078     -8.918882     -2.274106
  H     -12.602312    -10.288410     -0.263084
  H     -10.515532     -9.831777      1.019152
  H      -8.967466     -8.035142      0.285132
  H     -10.564362     -5.496940      0.459594
  H      -9.905509     -4.109548      2.390095
  H      -5.190740     -5.580002      6.385361
  H      -4.942310     -3.828499      6.530327
  H      -4.633025     -4.879744      7.926733
  H      -2.772446     -5.965355      6.829754
  H      -2.529118     -3.747549      8.041884
  H      -2.403377     -2.954112      6.478087
  H      -0.809014     -6.298830      7.288460
  H       1.610189     -6.637007      7.410003
  H       4.465939     -6.652083      9.343243
  H       4.948598     -9.094418      9.193386
  H       4.856695    -10.246664      6.989226
  H       4.298869     -8.953502      4.933034
  H       3.837454     -6.508350      5.088406
  H       2.234750     -2.402274      6.901901
  H      -0.205718     -2.068684      6.749547
  N      -4.102651     -2.505569      4.442841
  N      -4.461003     -1.444975      5.132279
  H      -4.269898     -1.467422      6.134935
  H      -4.331329     -0.540169      4.678505
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.102510189901
  N      -3.179783     -3.404978      1.812227
  C      -2.838403     -4.376602      0.786180
  C      -2.581308     -5.717177      1.430048
  N      -3.592353     -5.955223      2.480193
  C      -4.939521     -6.232426      1.938807
  C      -5.973796     -5.866741      2.978835
  N      -5.696209     -4.539803      3.514400
  Mo     -3.824883     -3.991729      3.580744
  N      -2.953212     -5.132004      4.935821
  C      -2.253274     -6.314335      4.453297
  C      -3.136193     -6.995186      3.430198
  H      -2.041885     -7.004047      5.284382
  H      -1.274719     -6.052530      4.016608
  H      -4.019571     -7.415790      3.927352
  H      -2.623650     -7.805151      2.884294
  H      -6.963380     -5.892957      2.499372
  H      -5.995430     -6.612954      3.795705
  H      -5.083730     -5.608380      1.049006
  H      -5.019967     -7.290432      1.636222
  H      -1.924089     -4.062517      0.255451
  H      -3.640540     -4.434727      0.024187
  H      -1.600012     -5.699986      1.923853
  H      -2.587534     -6.541400      0.696289
  C      -4.187679     -1.140415      1.369580
  C      -2.933938     -2.005751      1.412348
  C      -1.826527     -1.356115      2.273837
  C      -0.609441     -2.222258      2.417927
  C      -0.557208     -3.213003      3.407530
  C       0.549073     -4.054001      3.529177
  C       1.618745     -3.930693      2.633739
  S       3.001873     -5.037425      2.762528
  C       4.250742     -4.041638      3.544634
  C       5.515687     -4.633663      3.678482
  C       6.538866     -3.946674      4.326600
  C       6.321809     -2.661898      4.830266
  C       5.064936     -2.074470      4.685083
  C       4.025960     -2.758118      4.052442
  C       1.574793     -2.950504      1.633877
  C       0.475877     -2.100215      1.539231
  C      -7.883629     -4.648250      4.714749
  C      -6.850508     -3.772130      4.004206
  C      -7.475693     -2.900264      2.879033
  C      -7.930603     -3.655071      1.661888
  C      -7.068127     -3.836059      0.572698
  C      -7.425907     -4.631870     -0.513579
  C      -8.685208     -5.247092     -0.551190
  S      -9.106013     -6.177981     -1.999121
  C     -10.186763     -7.445305     -1.376928
  C     -11.356969     -7.723498     -2.093695
  C     -12.184246     -8.774670     -1.693583
  C     -11.864479     -9.532457     -0.566822
  C     -10.701296     -9.244782      0.154017
  C      -9.855898     -8.215691     -0.253486
  C      -9.578953     -5.034524      0.508891
  C      -9.198313     -4.255709      1.597591
  C      -4.539721     -4.780862      6.828690
  C      -3.087070     -4.985883      6.399057
  C      -2.170000     -3.902105      6.987684
  C      -0.683107     -4.173949      6.981375
  C      -0.151380     -5.457314      7.165288
  C       1.222580     -5.678934      7.236164
  C       2.116955     -4.604908      7.137380
  S       3.874878     -4.770635      7.263652
  C       4.109426     -6.534218      7.210185
  C       4.368933     -7.240668      8.389694
  C       4.614804     -8.614301      8.335495
  C       4.596183     -9.281969      7.109916
  C       4.334636     -8.574038      5.933342
  C       4.094822     -7.201693      5.978376
  C       1.599771     -3.312392      6.953121
  C       0.225189     -3.111599      6.873699
  H      -4.659423     -1.074279      2.359136
  H      -3.930894     -0.121348      1.047100
  H      -4.929249     -1.540697      0.667050
  H      -2.537884     -2.065090      0.383958
  H      -2.240275     -1.126541      3.267810
  H      -1.562549     -0.395066      1.808164
  H      -1.400913     -3.337821      4.099721
  H       0.606264     -4.777797      4.341327
  H       5.697972     -5.632272      3.277239
  H       7.517032     -4.418625      4.429318
  H       7.126790     -2.124548      5.331833
  H       4.881214     -1.072700      5.077105
  H       3.043223     -2.296537      3.965973
  H       2.412552     -2.850327      0.943046
  H       0.457899     -1.326806      0.767976
  H      -8.647231     -4.005180      5.173493
  H      -7.416345     -5.241159      5.512184
  H      -8.400124     -5.333987      4.030668
  H      -6.462837     -3.061928      4.746172
  H      -6.724507     -2.153302      2.586068
  H      -8.320335     -2.351789      3.325648
  H      -6.080735     -3.370905      0.593887
  H      -6.726599     -4.785934     -1.337580
  H     -11.620353     -7.111707     -2.957282
  H     -13.092711     -8.987535     -2.258478
  H     -12.518953    -10.344345     -0.248373
  H     -10.442819     -9.837815      1.032637
  H      -8.938983     -8.005142      0.298090
  H     -10.573028     -5.480926      0.478772
  H      -9.908762     -4.099936      2.412052
  H      -5.184985     -5.556947      6.397579
  H      -4.929272     -3.804866      6.509064
  H      -4.617308     -4.830890      7.923573
  H      -2.776585     -5.956711      6.819068
  H      -2.493757     -3.742540      8.032035
  H      -2.366974     -2.950031      6.468542
  H      -0.813787     -6.316974      7.279828
  H       1.600669     -6.690803      7.382639
  H       4.377709     -6.711491      9.343184
  H       4.822471     -9.162981      9.255077
  H       4.789513    -10.354616      7.069399
  H       4.324916     -9.091752      4.972867
  H       3.896303     -6.637818      5.066670
  H       2.281466     -2.465787      6.859316
  H      -0.153379     -2.097931      6.721467
  N      -4.098162     -2.490881      4.434260
  N      -4.448927     -1.430135      5.128041
  H      -4.241846     -1.455036      6.127438
  H      -4.311935     -0.526303      4.674514
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.102582153986
  N      -3.174668     -3.409210      1.816967
  C      -2.836834     -4.380679      0.789372
  C      -2.584918     -5.723789      1.430225
  N      -3.597112     -5.960859      2.479312
  C      -4.944214     -6.232769      1.935887
  C      -5.978374     -5.865832      2.975579
  N      -5.696411     -4.541736      3.514622
  Mo     -3.823558     -3.998165      3.582741
  N      -2.955967     -5.143234      4.935879
  C      -2.260759     -6.327764      4.452883
  C      -3.145800     -7.003508      3.428276
  H      -2.052839     -7.019575      5.283107
  H      -1.280871     -6.069643      4.016834
  H      -4.031487     -7.420440      3.924599
  H      -2.636628     -7.815211      2.881769
  H      -6.967576     -5.887352      2.495502
  H      -6.003234     -6.613908      3.790693
  H      -5.085342     -5.606128      1.047282
  H      -5.028188     -7.289664      1.630602
  H      -1.920697     -4.069245      0.260139
  H      -3.638515     -4.433699      0.026636
  H      -1.603162     -5.711736      1.923191
  H      -2.594543     -6.545809      0.694017
  C      -4.174069     -1.141329      1.374158
  C      -2.923029     -2.010879      1.418354
  C      -1.814312     -1.366023      2.282134
  C      -0.600825     -2.237741      2.423447
  C      -0.551902     -3.230316      3.411313
  C       0.551232     -4.075779      3.530166
  C       1.617270     -3.959305      2.629961
  S       2.993745     -5.075512      2.751217
  C       4.247822     -4.090902      3.539874
  C       5.501697     -4.699251      3.699090
  C       6.522014     -4.023371      4.363336
  C       6.313748     -2.733052      4.856142
  C       5.068713     -2.128025      4.683127
  C       4.032387     -2.800645      4.034871
  C       1.575782     -2.978679      1.630078
  C       0.482306     -2.120691      1.541113
  C      -7.883744     -4.645978      4.713562
  C      -6.848293     -3.771452      4.004432
  C      -7.471781     -2.897841      2.879637
  C      -7.929078     -3.650946      1.662084
  C      -7.068493     -3.830672      0.571149
  C      -7.428838     -4.623575     -0.516520
  C      -8.688752     -5.237662     -0.553487
  S      -9.112684     -6.164605     -2.003343
  C     -10.188029     -7.437537     -1.382933
  C     -11.366657     -7.707180     -2.089068
  C     -12.190842     -8.761155     -1.689881
  C     -11.859228     -9.530361     -0.574401
  C     -10.687322     -9.251549      0.135636
  C      -9.845239     -8.219666     -0.271418
  C      -9.580073     -5.027580      0.509136
  C      -9.197098     -4.251092      1.598777
  C      -4.550550     -4.802067      6.823433
  C      -3.094909     -4.998346      6.398327
  C      -2.189008     -3.907378      6.989062
  C      -0.699730     -4.163713      6.986389
  C      -0.155001     -5.441387      7.168708
  C       1.221058     -5.647479      7.251953
  C       2.103343     -4.562795      7.166050
  S       3.860950     -4.706192      7.319713
  C       4.118328     -6.465222      7.222490
  C       4.439598     -7.187410      8.376630
  C       4.697267     -8.557218      8.288154
  C       4.626056     -9.205510      7.054284
  C       4.301570     -8.482136      5.902910
  C       4.052588     -7.113044      5.981993
  C       1.572890     -3.275630      6.980069
  C       0.197239     -3.090608      6.888709
  H      -4.644930     -1.070671      2.363720
  H      -3.914123     -0.124132      1.048310
  H      -4.917472     -1.541254      0.673360
  H      -2.525260     -2.071118      0.390733
  H      -2.228728     -1.137639      3.275946
  H      -1.546404     -0.404912      1.818933
  H      -1.396082     -3.350527      4.104116
  H       0.608187     -4.799647      4.342440
  H       5.676364     -5.703388      3.308254
  H       7.490941     -4.508833      4.487847
  H       7.116751     -2.204548      5.370133
  H       4.892123     -1.121344      5.065580
  H       3.059168     -2.324194      3.923471
  H       2.410340     -2.885398      0.934423
  H       0.465803     -1.346961      0.770168
  H      -8.647081     -4.001823      5.171229
  H      -7.418623     -5.239577      5.511698
  H      -8.399977     -5.331186      4.028729
  H      -6.459404     -3.062457      4.746917
  H      -6.719087     -2.152481      2.586639
  H      -8.314943     -2.348031      3.327359
  H      -6.081245     -3.365204      0.591058
  H      -6.731172     -4.775743     -1.342269
  H     -11.638797     -7.086772     -2.943677
  H     -13.105952     -8.967361     -2.246465
  H     -12.511065    -10.344582     -0.256544
  H     -10.419347     -9.854021      1.004917
  H      -8.921482     -8.016071      0.270917
  H     -10.574586     -5.472977      0.479755
  H      -9.906098     -4.096407      2.414684
  H      -5.191723     -5.576799      6.383845
  H      -4.943077     -3.824501      6.512295
  H      -4.631068     -4.862616      7.917679
  H      -2.779929     -5.967239      6.819677
  H      -2.516702     -3.751640      8.032626
  H      -2.394868     -2.957687      6.469118
  H      -0.808399     -6.309017      7.274270
  H       1.609557     -6.655058      7.399421
  H       4.487093     -6.673113      9.337016
  H       4.953403     -9.118073      9.187923
  H       4.827714    -10.275372      6.987869
  H       4.250383     -8.985045      4.935987
  H       3.805033     -6.537161      5.089974
  H       2.245261     -2.420335      6.898563
  H      -0.191811     -2.080574      6.738753
  N      -4.094930     -2.499018      4.439403
  N      -4.442500     -1.438388      5.134488
  H      -4.234289     -1.468479      6.133079
  H      -4.285393     -0.535458      4.686714
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.102613335476
  N      -3.172208     -3.405886      1.817980
  C      -2.830793     -4.378093      0.792356
  C      -2.576291     -5.719605      1.435579
  N      -3.589819     -5.958128      2.483250
  C      -4.935231     -6.235211      1.938206
  C      -5.971935     -5.868743      2.975429
  N      -5.693836     -4.542715      3.511884
  Mo     -3.822274     -3.994670      3.583611
  N      -2.954389     -5.135893      4.940040
  C      -2.255695     -6.319553      4.459487
  C      -3.137429     -6.998508      3.434346
  H      -2.047938     -7.009859      5.290981
  H      -1.275517     -6.059763      4.025057
  H      -4.022934     -7.416847      3.929779
  H      -2.625506     -7.809721      2.889662
  H      -6.960358     -5.893219      2.493680
  H      -5.996830     -6.615006      3.792211
  H      -5.076925     -5.611305      1.047805
  H      -5.015066     -7.293155      1.635514
  H      -1.915000     -4.065276      0.263315
  H      -3.631660     -4.434550      0.028963
  H      -1.595605     -5.704260      1.930588
  H      -2.582303     -6.542657      0.700473
  C      -4.177151     -1.141043      1.373541
  C      -2.924021     -2.007385      1.418493
  C      -1.817328     -1.358814      2.281970
  C      -0.602125     -2.227517      2.425553
  C      -0.552406     -3.219348      3.414509
  C       0.550833     -4.064830      3.533297
  C       1.616549     -3.947972      2.632313
  S       2.990820     -5.067243      2.747717
  C       4.243231     -4.094769      3.554142
  C       5.490995     -4.712871      3.723081
  C       6.509125     -4.047554      4.401102
  C       6.305140     -2.758017      4.897442
  C       5.066411     -2.142988      4.714207
  C       4.031875     -2.805182      4.052436
  C       1.575287     -2.966446      1.633512
  C       0.481465     -2.109105      1.544164
  C      -7.884002     -4.647265      4.705903
  C      -6.848827     -3.773071      3.995925
  C      -7.471114     -2.905573      2.865667
  C      -7.924180     -3.665491      1.650909
  C      -7.060961     -3.848652      0.562581
  C      -7.416854     -4.648659     -0.521230
  C      -8.675119     -5.266229     -0.557372
  S      -9.093259     -6.201324     -2.003392
  C     -10.191700     -7.453962     -1.382195
  C     -11.376046     -7.702091     -2.086582
  C     -12.218490     -8.741126     -1.686230
  C     -11.899009     -9.516330     -0.571325
  C     -10.721133     -9.258941      0.136979
  C      -9.861257     -8.242321     -0.271279
  C      -9.569323     -5.052360      0.502002
  C      -9.190559     -4.269017      1.588126
  C      -4.547444     -4.789317      6.828122
  C      -3.092338     -4.987257      6.402448
  C      -2.185215     -3.895635      6.990481
  C      -0.696343     -4.154032      6.988399
  C      -0.153897     -5.432279      7.175000
  C       1.221611     -5.640755      7.256809
  C       2.106081     -4.558199      7.165024
  S       3.863574     -4.705573      7.314788
  C       4.121439     -6.463520      7.206560
  C       4.467402     -7.188507      8.351790
  C       4.729801     -8.556838      8.253287
  C       4.637868     -9.201138      7.018807
  C       4.287892     -8.474941      5.876530
  C       4.034922     -7.107332      5.965062
  C       1.578071     -3.270757      6.975129
  C       0.202456     -3.083112      6.885993
  H      -4.647217     -1.069746      2.363501
  H      -3.920236     -0.123751      1.045612
  H      -4.920303     -1.544266      0.674408
  H      -2.525737     -2.067511      0.391038
  H      -2.232612     -1.129626      3.275275
  H      -1.551633     -0.397781      1.817288
  H      -1.397549     -3.339253      4.106461
  H       0.607428     -4.790216      4.344399
  H       5.662314     -5.716687      3.330129
  H       7.473025     -4.540818      4.533872
  H       7.106532     -2.237669      5.422198
  H       4.893364     -1.136704      5.099415
  H       3.062817     -2.321830      3.934333
  H       2.409926     -2.872925      0.937926
  H       0.464476     -1.335685      0.772922
  H      -8.650546     -4.003311      5.158488
  H      -7.419614     -5.236110      5.507988
  H      -8.396222     -5.336955      4.022573
  H      -6.463456     -3.060173      4.736468
  H      -6.718849     -2.160441      2.570879
  H      -8.316083     -2.354687      3.308662
  H      -6.074793     -3.380798      0.582130
  H      -6.717118     -4.803991     -1.344657
  H     -11.638113     -7.076735     -2.940760
  H     -13.138006     -8.930817     -2.241427
  H     -12.564927    -10.318763     -0.252611
  H     -10.462695     -9.866429      1.005670
  H      -8.932665     -8.055800      0.269244
  H     -10.562608     -5.500595      0.473162
  H      -9.901675     -4.111912      2.401741
  H      -5.189236     -5.564722      6.390727
  H      -4.939740     -3.812366      6.514853
  H      -4.627466     -4.847120      7.922557
  H      -2.777435     -5.955257      6.825795
  H      -2.512814     -3.736845      8.033663
  H      -2.389876     -2.946860      6.468309
  H      -0.808886     -6.298169      7.284785
  H       1.608362     -6.648610      7.406568
  H       4.530388     -6.677723      9.313204
  H       5.005393     -9.119603      9.146111
  H       4.842541    -10.269916      6.944621
  H       4.220253     -8.974718      4.908930
  H       3.768220     -6.529725      5.079525
  H       2.252377     -2.417619      6.887338
  H      -0.184842     -2.072987      6.732043
  N      -4.096982     -2.495256      4.438170
  N      -4.446081     -1.433634      5.130900
  H      -4.246409     -1.462411      6.131391
  H      -4.294210     -0.530438      4.681608
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.102640008230
  N      -3.178079     -3.399776      1.820939
  C      -2.836994     -4.371847      0.795312
  C      -2.581702     -5.713074      1.438752
  N      -3.594996     -5.951449      2.486671
  C      -4.940601     -6.228750      1.942085
  C      -5.977017     -5.861182      2.979294
  N      -5.698430     -4.535128      3.515274
  Mo     -3.826767     -3.988225      3.587355
  N      -2.960191     -5.130307      4.944031
  C      -2.260975     -6.313571      4.463153
  C      -3.142388     -6.992030      3.437456
  H      -2.053848     -7.004369      5.294399
  H      -1.280515     -6.053531      4.029573
  H      -4.027844     -7.410926      3.932464
  H      -2.630104     -7.802848      2.892492
  H      -6.965501     -5.885282      2.497787
  H      -6.002160     -6.607096      3.796396
  H      -5.082510     -5.605946      1.050988
  H      -5.020486     -7.287048      1.640622
  H      -1.921831     -4.058870      0.265265
  H      -3.638453     -4.429040      0.032540
  H      -1.601003     -5.697114      1.933743
  H      -2.587549     -6.536397      0.703951
  C      -4.183099     -1.134416      1.379062
  C      -2.930202     -2.001151      1.421825
  C      -1.821731     -1.353083      2.283272
  C      -0.607104     -2.222684      2.425003
  C      -0.556772     -3.214643      3.413849
  C       0.545425     -4.061652      3.530377
  C       1.609388     -3.946227      2.627127
  S       2.982054     -5.067856      2.737743
  C       4.237426     -4.101474      3.546858
  C       5.479278     -4.729202      3.724318
  C       6.499768     -4.069188      4.403783
  C       6.304183     -2.775828      4.893565
  C       5.071758     -2.151100      4.701143
  C       4.034882     -2.807551      4.037163
  C       1.567676     -2.964331      1.628754
  C       0.474951     -2.105303      1.541625
  C      -7.888326     -4.638385      4.710173
  C      -6.853009     -3.764823      3.999599
  C      -7.475332     -2.897240      2.869346
  C      -7.925472     -3.656020      1.652715
  C      -7.060582     -3.835550      0.565068
  C      -7.412774     -4.635856     -0.519735
  C      -8.668893     -5.257929     -0.557566
  S      -9.080195     -6.196499     -2.003324
  C     -10.165737     -7.460217     -1.381568
  C     -11.343520     -7.727153     -2.090015
  C     -12.174587     -8.774685     -1.687903
  C     -11.850468     -9.539727     -0.567369
  C     -10.679354     -9.263544      0.145062
  C      -9.830627     -8.238228     -0.264746
  C      -9.564946     -5.047598      0.500911
  C      -9.189966     -4.263355      1.587826
  C      -4.552670     -4.782209      6.832317
  C      -3.098060     -4.982545      6.406640
  C      -2.188324     -3.894076      6.996639
  C      -0.699848     -4.154357      6.990126
  C      -0.158776     -5.434092      7.171772
  C       1.216600     -5.645111      7.247274
  C       2.102613     -4.563787      7.154366
  S       3.860490     -4.715224      7.292694
  C       4.115003     -6.473718      7.191868
  C       4.470273     -7.192541      8.338202
  C       4.732303     -8.561314      8.245098
  C       4.630441     -9.212555      7.015075
  C       4.270480     -8.492658      5.871871
  C       4.017954     -7.124657      5.954763
  C       1.575956     -3.274849      6.971314
  C       0.200253     -3.084679      6.888089
  H      -4.652158     -1.063765      2.369571
  H      -3.926267     -0.116946      1.051636
  H      -4.927172     -1.536987      0.680499
  H      -2.533823     -2.060843      0.393575
  H      -2.234965     -1.122975      3.277257
  H      -1.556095     -0.392484      1.817665
  H      -1.401226     -3.333219      4.106867
  H       0.602556     -4.787351      4.341185
  H       5.643931     -5.736425      3.337401
  H       7.458736     -4.570045      4.543718
  H       7.107301     -2.259851      5.419992
  H       4.905636     -1.141329      5.080231
  H       3.070946     -2.316202      3.910772
  H       2.401219     -2.871932      0.931698
  H       0.457523     -1.331739      0.770559
  H      -8.654652     -3.994042      5.162576
  H      -7.424027     -5.227043      5.512455
  H      -8.400829     -5.328207      4.027227
  H      -6.466837     -3.051984      4.739772
  H      -6.723742     -2.150650      2.576567
  H      -8.321823     -2.348159      3.311690
  H      -6.075603     -3.365294      0.586381
  H      -6.711472     -4.788831     -1.342270
  H     -11.609411     -7.109747     -2.948779
  H     -13.088961     -8.979134     -2.246332
  H     -12.507582    -10.348926     -0.247474
  H     -10.417372     -9.863001      1.018256
  H      -8.907143     -8.036952      0.279115
  H     -10.556393     -5.499860      0.471287
  H      -9.902338     -4.109628      2.400983
  H      -5.195219     -5.558105      6.396920
  H      -4.944383     -3.805831      6.516623
  H      -4.632603     -4.837201      7.926889
  H      -2.785461     -5.951827      6.828912
  H      -2.513355     -3.738656      8.041143
  H      -2.392721     -2.942969      6.478571
  H      -0.814811     -6.299168      7.281867
  H       1.602355     -6.654106      7.391896
  H       4.540702     -6.676728      9.296451
  H       5.015113     -9.118921      9.138903
  H       4.834721    -10.281673      6.945014
  H       4.194736     -8.997936      4.907704
  H       3.743523     -6.552717      5.067848
  H       2.251226     -2.422434      6.884281
  H      -0.185904     -2.073430      6.738649
  N      -4.098576     -2.488415      4.442297
  N      -4.443125     -1.425404      5.135292
  H      -4.245021     -1.455109      6.136248
  H      -4.289999     -0.522416      4.685633
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.102669433822
  N      -3.181986     -3.393932      1.829384
  C      -2.838356     -4.365910      0.804904
  C      -2.582605     -5.706363      1.449645
  N      -3.598337     -5.945282      2.494891
  C      -4.942064     -6.224426      1.946817
  C      -5.980978     -5.856671      2.981174
  N      -5.703983     -4.530491      3.516985
  Mo     -3.833242     -3.982332      3.595095
  N      -2.970413     -5.124492      4.954096
  C      -2.269995     -6.307975      4.475443
  C      -3.147899     -6.985831      3.446675
  H      -2.067136     -6.999287      5.307303
  H      -1.287575     -6.048589      4.046083
  H      -4.034619     -7.405653      3.938594
  H      -2.633452     -7.796056      2.902834
  H      -6.968547     -5.881340      2.497597
  H      -6.007634     -6.602033      3.798748
  H      -5.082343     -5.603346      1.054318
  H      -5.019832     -7.283321      1.646896
  H      -1.922922     -4.052302      0.275711
  H      -3.638625     -4.424885      0.040944
  H      -1.603308     -5.688665      1.947360
  H      -2.585575     -6.530229      0.715454
  C      -4.185618     -1.128093      1.387270
  C      -2.933289     -1.995583      1.430836
  C      -1.823722     -1.348413      2.291493
  C      -0.610710     -2.220315      2.433115
  C      -0.562095     -3.212666      3.421853
  C       0.538169     -4.062115      3.537883
  C       1.601370     -3.949402      2.633330
  S       2.971586     -5.074223      2.740477
  C       4.235143     -4.109643      3.538827
  C       5.472438     -4.745495      3.719745
  C       6.499164     -4.087132      4.391319
  C       6.314425     -2.787908      4.869704
  C       5.086965     -2.155007      4.672737
  C       4.043968     -2.809356      4.016245
  C       1.561310     -2.967240      1.635152
  C       0.470924     -2.105128      1.549005
  C      -7.893584     -4.635368      4.711997
  C      -6.859592     -3.760947      4.000611
  C      -7.482601     -2.894558      2.869843
  C      -7.927747     -3.653626      1.651808
  C      -7.059707     -3.828444      0.565983
  C      -7.405172     -4.630359     -0.519489
  C      -8.657797     -5.259526     -0.560018
  S      -9.058429     -6.201753     -2.006167
  C     -10.141777     -7.468729     -1.386901
  C     -11.315160     -7.743160     -2.099486
  C     -12.143005     -8.793429     -1.697760
  C     -11.819988     -9.553586     -0.573653
  C     -10.653159     -9.270030      0.142972
  C      -9.807591     -8.241944     -0.266353
  C      -9.557560     -5.053312      0.496021
  C      -9.189063     -4.267055      1.583778
  C      -4.560768     -4.767169      6.841819
  C      -3.107034     -4.973048      6.416465
  C      -2.193103     -3.887037      7.004119
  C      -0.705199     -4.150374      6.992134
  C      -0.166277     -5.432107      7.166502
  C       1.208754     -5.646742      7.236181
  C       2.097097     -4.567117      7.145275
  S       3.855035     -4.722907      7.272977
  C       4.107432     -6.481367      7.176232
  C       4.475168     -7.194907      8.322011
  C       4.738779     -8.563562      8.232302
  C       4.626117     -9.220409      7.006248
  C       4.253217     -8.505985      5.863736
  C       3.999071     -7.138070      5.943041
  C       1.572576     -3.276006      6.971099
  C       0.197054     -3.082410      6.892816
  H      -4.655882     -1.057390      2.377217
  H      -3.927979     -0.110712      1.060245
  H      -4.929255     -1.530350      0.687956
  H      -2.536995     -2.055253      0.402501
  H      -2.235864     -1.116206      3.285461
  H      -1.556741     -0.388774      1.824686
  H      -1.407284     -3.328086      4.114235
  H       0.594662     -4.787337      4.349159
  H       5.628453     -5.757756      3.342633
  H       7.454272     -4.594343      4.534787
  H       7.122158     -2.273514      5.390579
  H       4.929728     -1.140242      5.042083
  H       3.084129     -2.311304      3.884991
  H       2.394811     -2.876842      0.937783
  H       0.455016     -1.331140      0.778361
  H      -8.661601     -3.991985      5.162885
  H      -7.428543     -5.221818      5.515503
  H      -8.404150     -5.327425      4.029877
  H      -6.473718     -3.047198      4.740072
  H      -6.732492     -2.145724      2.579008
  H      -8.331527     -2.348059      3.310733
  H      -6.077081     -3.353553      0.589670
  H      -6.701205     -4.779479     -1.340429
  H     -11.580106     -7.129479     -2.961210
  H     -13.054046     -9.003868     -2.259371
  H     -12.474722    -10.364885     -0.254180
  H     -10.392231     -9.865739      1.019027
  H      -8.887270     -8.034598      0.280748
  H     -10.546589     -5.510675      0.464420
  H      -9.904291     -4.116971      2.395105
  H      -5.205139     -5.543668      6.410162
  H      -4.950935     -3.791594      6.521672
  H      -4.640595     -4.816779      7.936627
  H      -2.798089     -5.942808      6.840568
  H      -2.514369     -3.731096      8.049717
  H      -2.397052     -2.935013      6.487369
  H      -0.823794     -6.296125      7.275754
  H       1.592566     -6.657384      7.374188
  H       4.554430     -6.675018      9.277364
  H       5.031403     -9.116443      9.125880
  H       4.831947    -10.289364      6.938594
  H       4.168814     -9.015769      4.902646
  H       3.714824     -6.571443      5.055720
  H       2.249156     -2.424206      6.888223
  H      -0.187086     -2.069422      6.750077
  N      -4.104290     -2.482399      4.450040
  N      -4.443878     -1.416682      5.141675
  H      -4.247282     -1.447730      6.142826
  H      -4.280889     -0.515454      4.692092
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.102686971227
  N      -3.183185     -3.393486      1.835236
  C      -2.837203     -4.365276      0.811509
  C      -2.582206     -5.705695      1.456775
  N      -3.600132     -5.944766      2.499777
  C      -4.942602     -6.224044      1.948685
  C      -5.983462     -5.856010      2.980917
  N      -5.706948     -4.529982      3.516824
  Mo     -3.836540     -3.982404      3.600143
  N      -2.976526     -5.124984      4.960648
  C      -2.276662     -6.309432      4.483628
  C      -3.152290     -6.985835      3.452155
  H      -2.078013     -7.001506      5.315883
  H      -1.292378     -6.051669      4.057651
  H      -4.040365     -7.405810      3.941480
  H      -2.636770     -7.795872      2.909063
  H      -6.970206     -5.880395      2.495695
  H      -6.011813     -6.601127      3.798665
  H      -5.080990     -5.603445      1.055588
  H      -5.019515     -7.283099      1.649117
  H      -1.920998     -4.051253      0.283937
  H      -3.635965     -4.424894      0.045993
  H      -1.604002     -5.687682      1.956619
  H      -2.583483     -6.529663      0.722708
  C      -4.186256     -1.127378      1.394276
  C      -2.934073     -1.995059      1.437602
  C      -1.824146     -1.348399      2.298162
  C      -0.611701     -2.221019      2.438730
  C      -0.564187     -3.215291      3.425543
  C       0.535150     -4.066197      3.539862
  C       1.598261     -3.952896      2.635148
  S       2.967202     -5.079451      2.739064
  C       4.235435     -4.116551      3.531777
  C       5.471434     -4.755584      3.710514
  C       6.500836     -4.099814      4.380559
  C       6.320284     -2.799985      4.858935
  C       5.094251     -2.163870      4.663684
  C       4.048521     -2.815707      4.009110
  C       1.559237     -2.968590      1.639066
  C       0.469952     -2.105030      1.554801
  C      -7.897144     -4.634029      4.710485
  C      -6.862979     -3.759993      3.999043
  C      -7.485274     -2.894462      2.867249
  C      -7.929159     -3.654235      1.649224
  C      -7.060111     -3.828568      0.564114
  C      -7.404055     -4.630717     -0.521542
  C      -8.656204     -5.260915     -0.563160
  S      -9.054437     -6.202318     -2.010489
  C     -10.138628     -7.470036     -1.393987
  C     -11.312575     -7.742313     -2.106257
  C     -12.140644     -8.793028     -1.706122
  C     -11.817117     -9.555711     -0.583941
  C     -10.649587     -9.274364      0.132452
  C      -9.803858     -8.245874     -0.275397
  C      -9.556879     -5.055341      0.492154
  C      -9.189822     -4.268749      1.580220
  C      -4.563962     -4.761739      6.849005
  C      -3.110804     -4.969779      6.422885
  C      -2.195513     -3.883099      7.006731
  C      -0.707754     -4.147053      6.993316
  C      -0.168877     -5.428677      7.168035
  C       1.206120     -5.643709      7.237191
  C       2.094705     -4.564462      7.144981
  S       3.852747     -4.719036      7.269391
  C       4.109471     -6.476616      7.173514
  C       4.487556     -7.187035      8.317918
  C       4.756032     -8.554733      8.228635
  C       4.637916     -9.213986      7.004386
  C       4.254754     -8.502750      5.863324
  C       3.995867     -7.135670      5.942096
  C       1.570189     -3.273313      6.970268
  C       0.194749     -3.079431      6.892811
  H      -4.657617     -1.057795      2.383781
  H      -3.928243     -0.109650      1.068684
  H      -4.929212     -1.528759      0.693762
  H      -2.537854     -2.053973      0.409167
  H      -2.235648     -1.116150      3.292397
  H      -1.556976     -0.388738      1.831531
  H      -1.409800     -3.329953      4.117608
  H       0.591272     -4.792508      4.350152
  H       5.624150     -5.768463      3.333781
  H       7.454852     -4.609463      4.522572
  H       7.130026     -2.287679      5.378719
  H       4.940144     -1.148779      5.033359
  H       3.089522     -2.315553      3.879759
  H       2.392814     -2.877810      0.941828
  H       0.454877     -1.329350      0.785868
  H      -8.666161     -3.990664      5.159650
  H      -7.432508     -5.219102      5.515216
  H      -8.406412     -5.327409      4.028725
  H      -6.477228     -3.045665      4.738004
  H      -6.735050     -2.145638      2.576656
  H      -8.334631     -2.347824      3.307109
  H      -6.078030     -3.352621      0.588310
  H      -6.699508     -4.778735     -1.342183
  H     -11.577778     -7.126611     -2.966435
  H     -13.052229     -9.001830     -2.267430
  H     -12.472045    -10.367334     -0.265726
  H     -10.388384     -9.872119      1.007003
  H      -8.883088     -8.039936      0.271361
  H     -10.545758     -5.512895      0.459695
  H      -9.906100     -4.118913      2.390661
  H      -5.208960     -5.539498      6.420566
  H      -4.954339     -3.787292      6.525826
  H      -4.642933     -4.807492      7.944027
  H      -2.802437     -5.938790      6.849234
  H      -2.515213     -3.724133      8.052347
  H      -2.399748     -2.932121      6.488118
  H      -0.826400     -6.292411      7.278946
  H       1.589567     -6.654358      7.376050
  H       4.571459     -6.665371      9.271870
  H       5.056704     -9.104885      9.121203
  H       4.847594    -10.282188      6.936933
  H       4.166108     -9.014404      4.903630
  H       3.703526     -6.571936      5.055483
  H       2.246663     -2.421453      6.886796
  H      -0.189055     -2.066364      6.749773
  N      -4.106842     -2.482237      4.454847
  N      -4.443551     -1.414156      5.144519
  H      -4.248867     -1.444907      6.145944
  H      -4.275351     -0.514465      4.694054
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.102716859250
  N      -3.182957     -3.393893      1.842971
  C      -2.832051     -4.366121      0.821572
  C      -2.578649     -5.705881      1.468926
  N      -3.600397     -5.944244      2.508048
  C      -4.940628     -6.223999      1.951636
  C      -5.985079     -5.855348      2.979867
  N      -5.709901     -4.529041      3.514738
  Mo     -3.840411     -3.982013      3.606928
  N      -2.984356     -5.123641      4.970827
  C      -2.285665     -6.310274      4.498063
  C      -3.157062     -6.985193      3.462356
  H      -2.094932     -7.002938      5.331773
  H      -1.297844     -6.056049      4.078041
  H      -4.047497     -7.405254      3.947277
  H      -2.639342     -7.795260      2.921452
  H      -6.970411     -5.880227      2.491850
  H      -6.015842     -6.599414      3.798488
  H      -5.075503     -5.604238      1.057461
  H      -5.016158     -7.283342      1.652757
  H      -1.914009     -4.051576      0.297578
  H      -3.627451     -4.427357      0.052673
  H      -1.602336     -5.687041      1.972415
  H      -2.577045     -6.530696      0.735839
  C      -4.184068     -1.127586      1.400226
  C      -2.932468     -1.996050      1.444878
  C      -1.821551     -1.349688      2.304492
  C      -0.610143     -2.223792      2.444530
  C      -0.564810     -3.219806      3.429502
  C       0.533863     -4.071621      3.543898
  C       1.597651     -3.958174      2.640049
  S       2.965918     -5.085437      2.744317
  C       4.236435     -4.121103      3.531150
  C       5.472956     -4.760078      3.706851
  C       6.503432     -4.104576      4.375523
  C       6.323966     -2.804734      4.854405
  C       5.097612     -2.168680      4.661733
  C       4.050586     -2.820551      4.009387
  C       1.560370     -2.972422      1.645263
  C       0.472296     -2.107428      1.561603
  C      -7.900197     -4.632931      4.707158
  C      -6.866792     -3.758857      3.994991
  C      -7.489056     -2.895913      2.861414
  C      -7.931148     -3.658488      1.644553
  C      -7.060680     -3.833123      0.560553
  C      -7.402443     -4.636787     -0.524486
  C      -8.653978     -5.268303     -0.566961
  S      -9.049705     -6.209332     -2.015135
  C     -10.138112     -7.474902     -1.401419
  C     -11.314998     -7.739496     -2.111412
  C     -12.146133     -8.788476     -1.713078
  C     -11.822451     -9.556934     -0.594989
  C     -10.651745     -9.283265      0.119241
  C      -9.803122     -8.256611     -0.286957
  C      -9.555613     -5.063120      0.487465
  C      -9.190620     -4.275033      1.575191
  C      -4.566079     -4.749817      6.860934
  C      -3.113919     -4.960971      6.432597
  C      -2.195680     -3.872749      7.007970
  C      -0.708564     -4.140234      6.993316
  C      -0.171896     -5.422714      7.166211
  C       1.202767     -5.640657      7.234938
  C       2.093376     -4.563278      7.144047
  S       3.850915     -4.718270      7.268714
  C       4.110110     -6.474886      7.166787
  C       4.499062     -7.186666      8.306751
  C       4.771079     -8.553250      8.212694
  C       4.645276     -9.210434      6.988073
  C       4.251633     -8.497907      5.851483
  C       3.989811     -7.131622      5.934870
  C       1.571035     -3.270858      6.970333
  C       0.196168     -3.074243      6.893304
  H      -4.658219     -1.058865      2.388385
  H      -3.924620     -0.109651      1.076475
  H      -4.925250     -1.527657      0.697087
  H      -2.536196     -2.055484      0.416465
  H      -2.231918     -1.116255      3.298891
  H      -1.553670     -0.390581      1.837196
  H      -1.411158     -3.333218      4.120651
  H       0.589231     -4.797954      4.354137
  H       5.625151     -5.772860      3.329690
  H       7.457888     -4.614054      4.515020
  H       7.134542     -2.292710      5.373106
  H       4.943876     -1.153960      5.032472
  H       3.090963     -2.320764      3.883067
  H       2.394522     -2.881847      0.948681
  H       0.458786     -1.330224      0.794217
  H      -8.671060     -3.990160      5.153935
  H      -7.435231     -5.215378      5.513613
  H      -8.407241     -5.328829      4.026272
  H      -6.481458     -3.043105      4.732774
  H      -6.739521     -2.146760      2.569979
  H      -8.339151     -2.349352      3.299890
  H      -6.079489     -3.355342      0.584800
  H      -6.697005     -4.783994     -1.344496
  H     -11.580113     -7.119216     -2.968287
  H     -13.060184     -8.991338     -2.272510
  H     -12.479770    -10.367148     -0.278189
  H     -10.390562     -9.885727      0.990522
  H      -8.880019     -8.056252      0.257788
  H     -10.544151     -5.521302      0.454463
  H      -9.908165     -4.125250      2.384506
  H      -5.212107     -5.529738      6.437953
  H      -4.957291     -3.777266      6.533264
  H      -4.643043     -4.789641      7.956314
  H      -2.805828     -5.928252      6.863115
  H      -2.512714     -3.706040      8.053183
  H      -2.399053     -2.924439      6.484108
  H      -0.830747     -6.285462      7.276521
  H       1.583964     -6.652212      7.373704
  H       4.589294     -6.666667      9.260946
  H       5.080155     -9.104195      9.101854
  H       4.857470    -10.277861      6.916678
  H       4.157535     -9.007722      4.891378
  H       3.690152     -6.566929      5.051199
  H       2.248640     -2.419813      6.887547
  H      -0.185304     -2.060226      6.750976
  N      -4.110719     -2.480583      4.459481
  N      -4.444766     -1.407846      5.143775
  H      -4.251566     -1.434930      6.145405
  H      -4.271710     -0.511320      4.689314
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.102757827716
  N      -3.183758     -3.397906      1.850740
  C      -2.826093     -4.370039      0.831581
  C      -2.575600     -5.709870      1.480431
  N      -3.601547     -5.947223      2.515405
  C      -4.939766     -6.225697      1.953087
  C      -5.987824     -5.856811      2.977452
  N      -5.713496     -4.530512      3.511994
  Mo     -3.844838     -3.985743      3.613777
  N      -2.992054     -5.126501      4.980498
  C      -2.296602     -6.316668      4.512195
  C      -3.163917     -6.988785      3.471414
  H      -2.115890     -7.010455      5.347295
  H      -1.304423     -6.067902      4.098889
  H      -4.057183     -7.408775      3.951157
  H      -2.644145     -7.798967      2.932675
  H      -6.971715     -5.881723      2.486610
  H      -6.021114     -6.600338      3.796467
  H      -5.070242     -5.605330      1.058737
  H      -5.014963     -7.284827      1.653401
  H      -1.905225     -4.054464      0.313271
  H      -3.616663     -4.432205      0.057783
  H      -1.601177     -5.691369      1.987587
  H      -2.571706     -6.535263      0.748013
  C      -4.184211     -1.131597      1.408838
  C      -2.932728     -2.000291      1.452657
  C      -1.820273     -1.354695      2.310871
  C      -0.608735     -2.229265      2.447283
  C      -0.563546     -3.229519      3.427649
  C       0.535941     -4.080823      3.539113
  C       1.600146     -3.962733      2.636488
  S       2.970258     -5.087912      2.739385
  C       4.238285     -4.121602      3.527233
  C       5.477359     -4.757079      3.698660
  C       6.506054     -4.101330      4.369780
  C       6.322828     -2.804244      4.854892
  C       5.094050     -2.171804      4.666674
  C       4.048586     -2.824322      4.012507
  C       1.562498     -2.973021      1.645576
  C       0.473950     -2.108559      1.565154
  C      -7.903188     -4.635085      4.704616
  C      -6.870740     -3.760324      3.992173
  C      -7.493546     -2.898427      2.858281
  C      -7.934353     -3.662276      1.641722
  C      -7.062525     -3.836558      0.558625
  C      -7.402724     -4.640364     -0.526724
  C      -8.654179     -5.272003     -0.570763
  S      -9.049160     -6.210781     -2.020541
  C     -10.142120     -7.474116     -1.410213
  C     -11.320910     -7.731098     -2.119653
  C     -12.155721     -8.778247     -1.724233
  C     -11.833650     -9.552401     -0.609692
  C     -10.660887     -9.286254      0.104037
  C      -9.808739     -8.261486     -0.299257
  C      -9.556564     -5.067773      0.483046
  C      -9.193102     -4.279764      1.571372
  C      -4.563274     -4.738450      6.875098
  C      -3.112913     -4.953017      6.441857
  C      -2.191074     -3.861201      7.003613
  C      -0.704609     -4.132956      6.988851
  C      -0.170275     -5.415824      7.162773
  C       1.204096     -5.636641      7.233044
  C       2.096785     -4.561496      7.142168
  S       3.853711     -4.715903      7.270467
  C       4.115399     -6.472032      7.166114
  C       4.511733     -7.183534      8.303765
  C       4.785658     -8.549525      8.208015
  C       4.653862     -9.206706      6.983958
  C       4.253278     -8.494531      5.849723
  C       3.990222     -7.128535      5.934691
  C       1.576770     -3.268145      6.965327
  C       0.202610     -3.068767      6.887496
  H      -4.661780     -1.066818      2.395511
  H      -3.923599     -0.112386      1.090046
  H      -4.922893     -1.528512      0.701280
  H      -2.537617     -2.059180      0.423765
  H      -2.228407     -1.122465      3.306488
  H      -1.553098     -0.395032      1.844409
  H      -1.409354     -3.345418      4.118763
  H       0.591549     -4.809748      4.346944
  H       5.633073     -5.767368      3.316323
  H       7.462637     -4.607901      4.505080
  H       7.132106     -2.292117      5.375444
  H       4.936621     -1.159657      5.042799
  H       3.086874     -2.327365      3.890857
  H       2.396657     -2.879497      0.949402
  H       0.460192     -1.327987      0.801235
  H      -8.675111     -3.993285      5.150897
  H      -7.437353     -5.216587      5.511271
  H      -8.409086     -5.331925      4.023839
  H      -6.485101     -3.044383      4.729552
  H      -6.745240     -2.148222      2.566519
  H      -8.344260     -2.352830      3.296712
  H      -6.081754     -3.357946      0.583662
  H      -6.696211     -4.786787     -1.345920
  H     -11.584726     -7.106405     -2.973689
  H     -13.071371     -8.975155     -2.283145
  H     -12.493824    -10.361150     -0.295190
  H     -10.401050     -9.893334      0.972480
  H      -8.884159     -8.066669      0.244857
  H     -10.544967     -5.526152      0.449089
  H      -9.911588     -4.130871      2.379990
  H      -5.210613     -5.522442      6.461638
  H      -4.956652     -3.769141      6.540485
  H      -4.635821     -4.768862      7.971072
  H      -2.803443     -5.917113      6.878345
  H      -2.504564     -3.681808      8.047807
  H      -2.393502     -2.917866      6.470514
  H      -0.830352     -6.277551      7.272950
  H       1.582727     -6.648872      7.374215
  H       4.606482     -6.663513      9.257462
  H       5.100353     -9.100224      9.095310
  H       4.866954    -10.273834      6.911066
  H       4.154980     -9.004016      4.889909
  H       3.685892     -6.563796      5.052591
  H       2.255558     -2.418230      6.880650
  H      -0.176249     -2.054084      6.743068
  N      -4.114619     -2.483195      4.463969
  N      -4.446062     -1.404821      5.141296
  H      -4.251246     -1.426024      6.142613
  H      -4.269381     -0.512343      4.680612
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.105553679356
  N      -3.173171     -3.432112      1.890381
  C      -2.823098     -4.408503      0.862851
  C      -2.597188     -5.760594      1.502094
  N      -3.630480     -5.989444      2.538499
  C      -4.971953     -6.261887      1.966481
  C      -6.029137     -5.878167      2.980295
  N      -5.745428     -4.548327      3.524544
  Mo     -3.869093     -4.013818      3.647607
  N      -3.029374     -5.170418      5.017010
  C      -2.334727     -6.370751      4.551099
  C      -3.200297     -7.037508      3.498876
  H      -2.162250     -7.068039      5.385133
  H      -1.338383     -6.127118      4.143521
  H      -4.097832     -7.453950      3.974108
  H      -2.680375     -7.850818      2.964836
  H      -7.007752     -5.894912      2.478063
  H      -6.078344     -6.622948      3.797775
  H      -5.091729     -5.641682      1.070301
  H      -5.055977     -7.320743      1.667313
  H      -1.894397     -4.105850      0.350611
  H      -3.610247     -4.452698      0.084018
  H      -1.622502     -5.759064      2.009536
  H      -2.602544     -6.579701      0.762452
  C      -4.141247     -1.151723      1.440834
  C      -2.899137     -2.034303      1.488859
  C      -1.780848     -1.388644      2.346517
  C      -0.558007     -2.252598      2.474479
  C      -0.486452     -3.239394      3.466995
  C       0.616703     -4.087030      3.564592
  C       1.664365     -3.973963      2.643208
  S       3.033690     -5.103155      2.727717
  C       4.309862     -4.143167      3.510933
  C       5.542969     -4.789218      3.689436
  C       6.581496     -4.133248      4.345808
  C       6.412612     -2.826905      4.812796
  C       5.189038     -2.184546      4.619317
  C       4.134486     -2.835923      3.977065
  C       1.605889     -2.993108      1.643523
  C       0.509813     -2.134934      1.572806
  C      -7.952181     -4.643659      4.702177
  C      -6.909205     -3.774775      3.996062
  C      -7.522326     -2.906472      2.860269
  C      -7.954057     -3.665268      1.637364
  C      -7.072748     -3.836354      0.560872
  C      -7.409208     -4.626304     -0.536572
  C      -8.663841     -5.251126     -0.596108
  S      -9.052459     -6.180147     -2.054598
  C     -10.165026     -7.434254     -1.460253
  C     -11.337512     -7.679098     -2.185788
  C     -12.190970     -8.715223     -1.798814
  C     -11.892394     -9.491989     -0.678642
  C     -10.725375     -9.238712      0.050124
  C      -9.855578     -8.223953     -0.343251
  C      -9.574725     -5.051828      0.452287
  C      -9.216514     -4.274557      1.550824
  C      -4.600484     -4.798150      6.923316
  C      -3.149590     -5.000613      6.482124
  C      -2.238295     -3.893129      7.031341
  C      -0.746562     -4.139757      7.000073
  C      -0.181233     -5.406400      7.199871
  C       1.200236     -5.595869      7.249921
  C       2.067774     -4.505385      7.101745
  S       3.831174     -4.617052      7.200899
  C       4.130167     -6.369905      7.129195
  C       4.577923     -7.045107      8.270548
  C       4.876933     -8.408054      8.198334
  C       4.718862     -9.097709      6.994715
  C       4.267209     -8.421643      5.856764
  C       3.980904     -7.058358      5.917484
  C       1.516274     -3.228833      6.896827
  C       0.136110     -3.059773      6.849323
  H      -4.619955     -1.081268      2.426847
  H      -3.869325     -0.135744      1.119746
  H      -4.882351     -1.543784      0.732107
  H      -2.503709     -2.095264      0.460125
  H      -2.185520     -1.160621      3.344958
  H      -1.520143     -0.427249      1.879007
  H      -1.318250     -3.351806      4.173874
  H       0.684551     -4.815592      4.371930
  H       5.686363     -5.807442      3.322072
  H       7.533462     -4.647988      4.486618
  H       7.229286     -2.315245      5.323242
  H       5.043753     -1.164052      4.978990
  H       3.178721     -2.328631      3.846491
  H       2.426426     -2.904265      0.930168
  H       0.477043     -1.364646      0.798440
  H      -8.723315     -3.996840      5.143193
  H      -7.494255     -5.226893      5.512944
  H      -8.457202     -5.338556      4.018402
  H      -6.529915     -3.059794      4.738109
  H      -6.768724     -2.157989      2.576507
  H      -8.375730     -2.360389      3.293732
  H      -6.088805     -3.364375      0.599684
  H      -6.696503     -4.767811     -1.351815
  H     -11.581675     -7.053548     -3.045673
  H     -13.101465     -8.902787     -2.370186
  H     -12.566121    -10.293195     -0.371882
  H     -10.484030     -9.847537      0.923339
  H      -8.935775     -8.038885      0.213639
  H     -10.564811     -5.506549      0.406343
  H      -9.941201     -4.128391      2.355016
  H      -5.242017     -5.589251      6.513446
  H      -5.004479     -3.832527      6.588461
  H      -4.667118     -4.828769      8.019972
  H      -2.827751     -5.958902      6.922385
  H      -2.543883     -3.707780      8.077211
  H      -2.459149     -2.959454      6.488225
  H      -0.820446     -6.278573      7.349196
  H       1.603782     -6.594881      7.419169
  H       4.691006     -6.499871      9.208584
  H       5.230986     -8.931215      9.088097
  H       4.951938    -10.162315      6.940522
  H       4.149832     -8.956282      4.912317
  H       3.641059     -6.519158      5.031979
  H       2.175116     -2.367735      6.770258
  H      -0.267684     -2.057736      6.682184
  N      -4.130079     -2.504167      4.499915
  N      -4.457853     -1.425535      5.178064
  H      -4.265009     -1.448729      6.181791
  H      -4.273324     -0.530887      4.719346
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.106692570123
  N      -3.179247     -3.402653      1.906454
  C      -2.839092     -4.372170      0.862409
  C      -2.620370     -5.737117      1.481569
  N      -3.650821     -5.972974      2.523450
  C      -4.996559     -6.246626      1.951866
  C      -6.057517     -5.863012      2.966402
  N      -5.770685     -4.532498      3.524681
  Mo     -3.890340     -3.993808      3.659899
  N      -3.034650     -5.168632      5.011186
  C      -2.340204     -6.370211      4.532649
  C      -3.212266     -7.028786      3.475796
  H      -2.165666     -7.074989      5.359738
  H      -1.345330     -6.121116      4.123380
  H      -4.107015     -7.449270      3.953211
  H      -2.692792     -7.838027      2.935972
  H      -7.035050     -5.874774      2.462418
  H      -6.108650     -6.612067      3.779722
  H      -5.117319     -5.622755      1.057711
  H      -5.082158     -7.303995      1.649442
  H      -1.911605     -4.070486      0.348220
  H      -3.631641     -4.400936      0.088814
  H      -1.642365     -5.746689      1.983496
  H      -2.633585     -6.544211      0.729619
  C      -4.157371     -1.124680      1.471422
  C      -2.910268     -2.002495      1.503570
  C      -1.787562     -1.354338      2.352778
  C      -0.553470     -2.207048      2.445200
  C      -0.440260     -3.190543      3.437446
  C       0.665248     -4.038848      3.492930
  C       1.678973     -3.920417      2.534950
  S       3.052179     -5.047879      2.563732
  C       4.321129     -4.125487      3.402071
  C       5.548088     -4.784920      3.573369
  C       6.579230     -4.160687      4.271536
  C       6.408709     -2.872521      4.787484
  C       5.190663     -2.216782      4.602189
  C       4.142705     -2.837515      3.919478
  C       1.584877     -2.936077      1.540730
  C       0.481971     -2.083523      1.506913
  C      -7.975122     -4.644881      4.712287
  C      -6.940534     -3.768643      4.002585
  C      -7.563182     -2.897563      2.873294
  C      -7.990907     -3.653489      1.647440
  C      -7.110446     -3.808398      0.567419
  C      -7.443923     -4.589156     -0.537712
  C      -8.693208     -5.225392     -0.598865
  S      -9.075784     -6.146673     -2.064776
  C     -10.153784     -7.432695     -1.473470
  C     -11.339042     -7.685057     -2.175678
  C     -12.166049     -8.742337     -1.786532
  C     -11.826809     -9.534027     -0.688116
  C     -10.645766     -9.274965      0.016334
  C      -9.802905     -8.238124     -0.379522
  C      -9.603245     -5.043835      0.454035
  C      -9.248801     -4.272310      1.558519
  C      -4.588855     -4.819658      6.935655
  C      -3.141057     -5.020907      6.481153
  C      -2.224085     -3.920824      7.035635
  C      -0.733605     -4.171484      6.981417
  C      -0.170684     -5.441912      7.161254
  C       1.210702     -5.634591      7.203847
  C       2.080977     -4.544256      7.068305
  S       3.843393     -4.656629      7.194466
  C       4.145705     -6.410409      7.204860
  C       4.576427     -7.030481      8.383957
  C       4.883140     -8.394124      8.379508
  C       4.748793     -9.139263      7.206196
  C       4.315109     -8.517857      6.030100
  C       4.023802     -7.153855      6.022698
  C       1.532204     -3.265263      6.869034
  C       0.151413     -3.092584      6.830930
  H      -4.626432     -1.060979      2.462677
  H      -3.894626     -0.106666      1.149159
  H      -4.903384     -1.521140      0.769487
  H      -2.524430     -2.054788      0.470902
  H      -2.178478     -1.143267      3.360801
  H      -1.545120     -0.386387      1.888278
  H      -1.241699     -3.299188      4.173963
  H       0.761425     -4.773992      4.294417
  H       5.690393     -5.790313      3.171360
  H       7.526156     -4.686148      4.408289
  H       7.219273     -2.386015      5.331660
  H       5.043676     -1.211794      5.002828
  H       3.188587     -2.323597      3.800529
  H       2.381158     -2.842396      0.800728
  H       0.418488     -1.314493      0.732831
  H      -8.747610     -4.002837      5.157932
  H      -7.508348     -5.225347      5.520747
  H      -8.478570     -5.343159      4.030340
  H      -6.563454     -3.052855      4.746054
  H      -6.813470     -2.143735      2.591536
  H      -8.419524     -2.360095      3.311446
  H      -6.130273     -3.328130      0.608194
  H      -6.733236     -4.713605     -1.357775
  H     -11.613257     -7.048884     -3.018784
  H     -13.087012     -8.935632     -2.339244
  H     -12.479438    -10.352321     -0.380058
  H     -10.372617     -9.895750      0.871805
  H      -8.872463     -8.047613      0.157778
  H     -10.589496     -5.506708      0.406919
  H      -9.973032     -4.138750      2.365622
  H      -5.234900     -5.603484      6.517792
  H      -4.992278     -3.847905      6.615954
  H      -4.648263     -4.866650      8.032135
  H      -2.816847     -5.984501      6.907884
  H      -2.517622     -3.747649      8.087018
  H      -2.447475     -2.981830      6.503052
  H      -0.812084     -6.314261      7.304668
  H       1.611775     -6.635443      7.359144
  H       4.670308     -6.442416      9.298031
  H       5.223422     -8.873987      9.298800
  H       4.987930    -10.204149      7.205105
  H       4.219244     -9.095722      5.108704
  H       3.704919     -6.656123      5.105181
  H       2.193107     -2.404400      6.746750
  H      -0.250871     -2.087932      6.675664
  N      -4.139606     -2.482122      4.529758
  N      -4.455916     -1.406711      5.217371
  H      -4.256197     -1.436984      6.220321
  H      -4.267633     -0.509212      4.763902
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.107549401589
  N      -3.132046     -3.445753      1.962992
  C      -2.786470     -4.439800      0.939710
  C      -2.603862     -5.800684      1.582263
  N      -3.655376     -6.002473      2.611484
  C      -4.994578     -6.275807      2.020808
  C      -6.076376     -5.855489      3.001661
  N      -5.787365     -4.512614      3.538507
  Mo     -3.901957     -3.988098      3.711297
  N      -3.061058     -5.144734      5.092108
  C      -2.374347     -6.367176      4.648667
  C      -3.241251     -7.040397      3.593978
  H      -2.219131     -7.055235      5.492570
  H      -1.372317     -6.134666      4.246099
  H      -4.147112     -7.440150      4.068886
  H      -2.720820     -7.866862      3.082738
  H      -7.041260     -5.867646      2.475674
  H      -6.152967     -6.583242      3.831579
  H      -5.088537     -5.669458      1.110845
  H      -5.088098     -7.337941      1.740913
  H      -1.844915     -4.160452      0.439937
  H      -3.566325     -4.465901      0.154174
  H      -1.634027     -5.818226      2.100347
  H      -2.618345     -6.616904      0.841125
  C      -4.105483     -1.182153      1.457417
  C      -2.857009     -2.058400      1.520717
  C      -1.744589     -1.393168      2.364856
  C      -0.509235     -2.242225      2.466246
  C      -0.382137     -3.194796      3.485310
  C       0.721560     -4.044173      3.548583
  C       1.728702     -3.946723      2.582042
  S       3.116499     -5.056419      2.647706
  C       4.352295     -4.098995      3.497141
  C       5.578735     -4.740915      3.729521
  C       6.588310     -4.078207      4.424457
  C       6.394530     -2.771228      4.882442
  C       5.175379     -2.135637      4.642050
  C       4.150263     -2.792732      3.958235
  C       1.622829     -2.991442      1.560676
  C       0.514240     -2.146435      1.511011
  C      -8.018601     -4.579618      4.681627
  C      -6.962495     -3.730492      3.970777
  C      -7.551917     -2.883377      2.805051
  C      -7.957470     -3.668546      1.589222
  C      -7.052994     -3.861151      0.534770
  C      -7.369428     -4.667624     -0.557818
  C      -8.624446     -5.290734     -0.631726
  S      -8.987985     -6.248648     -2.080088
  C     -10.110967     -7.490917     -1.478676
  C     -11.278983     -7.743927     -2.209534
  C     -12.142043     -8.767568     -1.808560
  C     -11.856038     -9.524574     -0.671039
  C     -10.692065     -9.264946      0.061074
  C      -9.813535     -8.262042     -0.344985
  C      -9.556924     -5.072074      0.394144
  C      -9.220035     -4.275596      1.486484
  C      -4.623856     -4.740750      6.996660
  C      -3.173835     -4.968814      6.559915
  C      -2.250018     -3.866445      7.099641
  C      -0.762236     -4.134197      7.045274
  C      -0.211915     -5.407635      7.238303
  C       1.168057     -5.616461      7.260912
  C       2.048407     -4.538880      7.094310
  S       3.813087     -4.672398      7.169492
  C       4.099523     -6.424306      7.027915
  C       4.570896     -7.138875      8.135861
  C       4.860209     -8.500831      8.010948
  C       4.666212     -9.149855      6.789658
  C       4.191379     -8.434246      5.685215
  C       3.918230     -7.070966      5.797234
  C       1.512164     -3.255932      6.885104
  C       0.133072     -3.067304      6.866220
  H      -4.584128     -1.097760      2.442426
  H      -3.841585     -0.171900      1.113008
  H      -4.843162     -1.597611      0.757628
  H      -2.462167     -2.135588      0.493630
  H      -2.140367     -1.174143      3.369650
  H      -1.504646     -0.431726      1.885595
  H      -1.164613     -3.278180      4.240487
  H       0.822072     -4.762999      4.364310
  H       5.737822     -5.761094      3.373648
  H       7.535747     -4.588827      4.606161
  H       7.187806     -2.255457      5.425030
  H       5.009641     -1.116735      4.997590
  H       3.195917     -2.291703      3.795393
  H       2.414340     -2.912741      0.814038
  H       0.440650     -1.401267      0.714716
  H      -8.793259     -3.919101      5.095091
  H      -7.571630     -5.141758      5.514056
  H      -8.514157     -5.291700      4.008187
  H      -6.595913     -2.998030      4.704130
  H      -6.788909     -2.143590      2.520701
  H      -8.413583     -2.329354      3.210006
  H      -6.068192     -3.391211      0.587547
  H      -6.640898     -4.821374     -1.356893
  H     -11.511155     -7.134720     -3.084458
  H     -13.049078     -8.961548     -2.383512
  H     -12.536568    -10.316307     -0.354359
  H     -10.460098     -9.859025      0.947054
  H      -8.896776     -8.071666      0.214850
  H     -10.546224     -5.527015      0.335897
  H      -9.960553     -4.114682      2.273449
  H      -5.275199     -5.524812      6.586831
  H      -5.009268     -3.769688      6.651851
  H      -4.694809     -4.766483      8.093089
  H      -2.861006     -5.925216      7.008683
  H      -2.540436     -3.674235      8.148334
  H      -2.463635     -2.936443      6.548528
  H      -0.861692     -6.271215      7.396133
  H       1.559176     -6.620576      7.419524
  H       4.708603     -6.625469      9.088613
  H       5.232515     -9.055525      8.873881
  H       4.890074    -10.213841      6.695686
  H       4.048495     -8.936756      4.726657
  H       3.567296     -6.498061      4.936942
  H       2.181285     -2.407334      6.726690
  H      -0.259921     -2.061598      6.695414
  N      -4.148316     -2.448003      4.546721
  N      -4.466678     -1.354371      5.201241
  H      -4.282866     -1.360196      6.207914
  H      -4.261757     -0.469547      4.729868
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.108140431076
  N      -3.113494     -3.429386      1.970951
  C      -2.775351     -4.415015      0.940831
  C      -2.591542     -5.778301      1.573934
  N      -3.641688     -5.988794      2.599250
  C      -4.975869     -6.266988      2.007146
  C      -6.060063     -5.854989      2.986106
  N      -5.780193     -4.513572      3.524637
  Mo     -3.898248     -3.981084      3.708428
  N      -3.048093     -5.139103      5.080057
  C      -2.357274     -6.354637      4.629473
  C      -3.224621     -7.026384      3.576999
  H      -2.198114     -7.044871      5.470208
  H      -1.358274     -6.114455      4.225640
  H      -4.128879     -7.427976      4.053211
  H      -2.703011     -7.850730      3.062943
  H      -7.024266     -5.869808      2.458765
  H      -6.133114     -6.583243      3.815626
  H      -5.070854     -5.661009      1.097322
  H      -5.062924     -7.329875      1.727899
  H      -1.835574     -4.132579      0.439344
  H      -3.560277     -4.433517      0.159972
  H      -1.622412     -5.798738      2.092437
  H      -2.606292     -6.588564      0.826359
  C      -4.102114     -1.168420      1.472769
  C      -2.849860     -2.040217      1.530117
  C      -1.734068     -1.375756      2.370058
  C      -0.495351     -2.222606      2.446891
  C      -0.344732     -3.169330      3.468255
  C       0.756914     -4.022444      3.507056
  C       1.738122     -3.935026      2.512812
  S       3.127216     -5.045702      2.545232
  C       4.336813     -4.142329      3.488078
  C       5.546974     -4.807280      3.740506
  C       6.541171     -4.179599      4.488069
  C       6.346418     -2.887094      4.983815
  C       5.144121     -2.228203      4.723281
  C       4.136364     -2.847906      3.981185
  C       1.607932     -2.985988      1.489015
  C       0.501192     -2.137277      1.463120
  C      -7.998175     -4.604690      4.686263
  C      -6.957064     -3.743261      3.968541
  C      -7.563968     -2.894082      2.812920
  C      -7.972998     -3.671769      1.593615
  C      -7.079474     -3.839010      0.526119
  C      -7.395314     -4.641778     -0.568728
  C      -8.640319     -5.285094     -0.632698
  S      -9.002715     -6.240147     -2.082836
  C     -10.113304     -7.491574     -1.477437
  C     -11.285024     -7.751042     -2.199345
  C     -12.137221     -8.781725     -1.794157
  C     -11.837033     -9.538681     -0.660577
  C     -10.669582     -9.272370      0.063185
  C      -9.801605     -8.262478     -0.347583
  C      -9.564320     -5.089585      0.404982
  C      -9.227194     -4.297076      1.499846
  C      -4.622224     -4.754069      6.978043
  C      -3.169063     -4.973260      6.548316
  C      -2.254143     -3.869739      7.102604
  C      -0.763438     -4.122791      7.046941
  C      -0.200767     -5.392421      7.234369
  C       1.180533     -5.589226      7.246913
  C       2.049727     -4.503550      7.075545
  S       3.815016     -4.630943      7.114579
  C       4.093822     -6.385600      7.008139
  C       4.667289     -7.058953      8.093273
  C       4.952340     -8.423382      7.990759
  C       4.652132     -9.116301      6.816308
  C       4.072333     -8.442508      5.736022
  C       3.801416     -7.077387      5.824011
  C       1.502052     -3.223177      6.885790
  C       0.121376     -3.046759      6.875907
  H      -4.573359     -1.083985      2.460924
  H      -3.845045     -0.158259      1.123237
  H      -4.843368     -1.589331      0.780344
  H      -2.460217     -2.115565      0.500983
  H      -2.120008     -1.171478      3.381126
  H      -1.504670     -0.407710      1.899090
  H      -1.108941     -3.243318      4.244591
  H       0.873574     -4.739133      4.320299
  H       5.705474     -5.817439      3.357369
  H       7.475573     -4.708015      4.685020
  H       7.126831     -2.399230      5.568944
  H       4.980396     -1.217928      5.103359
  H       3.198402     -2.325761      3.793034
  H       2.380929     -2.913138      0.722879
  H       0.408441     -1.398095      0.663449
  H      -8.774623     -3.952849      5.110003
  H      -7.537495     -5.165248      5.512028
  H      -8.493426     -5.319281      4.015630
  H      -6.588268     -3.011640      4.701562
  H      -6.810425     -2.145264      2.528689
  H      -8.427593     -2.351682      3.229141
  H      -6.101915     -3.354344      0.571590
  H      -6.674140     -4.777472     -1.377428
  H     -11.527904     -7.141810     -3.071228
  H     -13.047151     -8.981144     -2.362376
  H     -12.509507    -10.335697     -0.340311
  H     -10.426587     -9.866545      0.945986
  H      -8.881498     -8.066890      0.205360
  H     -10.546490     -5.560674      0.354738
  H      -9.960593     -4.154960      2.296861
  H      -5.268112     -5.538191      6.560321
  H      -5.008979     -3.783034      6.636171
  H      -4.699499     -4.785864      8.073863
  H      -2.854858     -5.931332      6.991850
  H      -2.547881     -3.694050      8.152960
  H      -2.475432     -2.934552      6.562456
  H      -0.841865     -6.261710      7.393163
  H       1.582710     -6.591833      7.395741
  H       4.887804     -6.511723      9.010876
  H       5.405431     -8.945223      8.835236
  H       4.873132    -10.182145      6.740067
  H       3.843486     -8.980354      4.814124
  H       3.365762     -6.539267      4.980185
  H       2.163051     -2.368375      6.730357
  H      -0.281450     -2.043333      6.715342
  N      -4.148864     -2.445512      4.555350
  N      -4.465083     -1.357232      5.218413
  H      -4.279267     -1.371295      6.224468
  H      -4.258262     -0.469141      4.754549
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.108471197464
  N      -3.102300     -3.415781      2.008513
  C      -2.765444     -4.396501      0.978982
  C      -2.594161     -5.760208      1.608453
  N      -3.653305     -5.970470      2.619213
  C      -4.976964     -6.244961      2.013350
  C      -6.067982     -5.837641      2.981132
  N      -5.795675     -4.500112      3.519569
  Mo     -3.918231     -3.969419      3.726494
  N      -3.068325     -5.121144      5.096868
  C      -2.385404     -6.338457      4.650279
  C      -3.251806     -7.006292      3.599769
  H      -2.233524     -7.026952      5.493675
  H      -1.384861     -6.104359      4.248628
  H      -4.161378     -7.398701      4.073012
  H      -2.733472     -7.836409      3.090355
  H      -7.027812     -5.851416      2.445037
  H      -6.147291     -6.565430      3.810401
  H      -5.061285     -5.638366      1.103346
  H      -5.060804     -7.308404      1.733229
  H      -1.819655     -4.116020      0.487043
  H      -3.545957     -4.405160      0.192931
  H      -1.630626     -5.789234      2.135365
  H      -2.608173     -6.567053      0.856666
  C      -4.099014     -1.155918      1.506408
  C      -2.845933     -2.025900      1.568752
  C      -1.730144     -1.364360      2.412415
  C      -0.489221     -2.210187      2.470590
  C      -0.319100     -3.149824      3.495731
  C       0.784157     -4.002668      3.518931
  C       1.741532     -3.926200      2.499061
  S       3.137859     -5.028810      2.504736
  C       4.361201     -4.109245      3.414926
  C       5.580871     -4.763042      3.648317
  C       6.592779     -4.114758      4.352664
  C       6.406762     -2.812338      4.823235
  C       5.193947     -2.165452      4.584289
  C       4.168251     -2.805777      3.886218
  C       1.585970     -2.989167      1.469076
  C       0.481721     -2.137806      1.461981
  C      -8.008565     -4.600650      4.681639
  C      -6.972470     -3.733318      3.964374
  C      -7.584600     -2.884720      2.811554
  C      -7.991728     -3.659202      1.589650
  C      -7.102827     -3.809562      0.516524
  C      -7.414669     -4.609987     -0.580387
  C      -8.651859     -5.267324     -0.641453
  S      -9.010705     -6.216023     -2.096356
  C     -10.071957     -7.507741     -1.487697
  C     -11.257742     -7.779463     -2.180690
  C     -12.070960     -8.841045     -1.776829
  C     -11.718119     -9.617225     -0.672283
  C     -10.536711     -9.338693      0.023072
  C      -9.707123     -8.297532     -0.387634
  C      -9.572434     -5.088364      0.401840
  C      -9.238957     -4.298115      1.498910
  C      -4.631221     -4.694206      6.996965
  C      -3.183513     -4.937953      6.562245
  C      -2.249810     -3.841581      7.099318
  C      -0.763646     -4.122669      7.047406
  C      -0.226807     -5.399587      7.259355
  C       1.149256     -5.622493      7.286002
  C       2.040069     -4.557685      7.102586
  S       3.800319     -4.717729      7.185267
  C       4.046191     -6.475365      7.059378
  C       4.546299     -7.180285      8.160098
  C       4.812817     -8.547133      8.045622
  C       4.567436     -9.210990      6.842502
  C       4.062961     -8.504955      5.745398
  C       3.811641     -7.137573      5.845978
  C       1.519406     -3.271252      6.883150
  C       0.142731     -3.067948      6.861212
  H      -4.571151     -1.069858      2.493371
  H      -3.842693     -0.146557      1.154167
  H      -4.838559     -1.579483      0.814284
  H      -2.454811     -2.103209      0.540206
  H      -2.111413     -1.178157      3.427824
  H      -1.507451     -0.387859      1.956055
  H      -1.068524     -3.214439      4.290847
  H       0.916815     -4.712611      4.335197
  H       5.733224     -5.780681      3.283524
  H       7.534819     -4.634630      4.534466
  H       7.201480     -2.307988      5.373850
  H       5.036111     -1.147901      4.947008
  H       3.222404     -2.292157      3.715702
  H       2.341122     -2.924278      0.684810
  H       0.370758     -1.407264      0.656943
  H      -8.787219     -3.953508      5.108571
  H      -7.543792     -5.160953      5.504792
  H      -8.501619     -5.315986      4.010584
  H      -6.603861     -3.002550      4.697606
  H      -6.836796     -2.130201      2.529726
  H      -8.450925     -2.349264      3.231421
  H      -6.131797     -3.312637      0.558616
  H      -6.696500     -4.732440     -1.393655
  H     -11.542016     -7.155742     -3.029375
  H     -12.992305     -9.049763     -2.322654
  H     -12.360621    -10.438557     -0.352352
  H     -10.252352     -9.947829      0.882860
  H      -8.775663     -8.091971      0.142296
  H     -10.549805     -5.569295      0.353305
  H      -9.969857     -4.168426      2.300166
  H      -5.291194     -5.471678      6.590025
  H      -5.003886     -3.721038      6.648880
  H      -4.704066     -4.714723      8.093418
  H      -2.880168     -5.895334      7.014363
  H      -2.539745     -3.649373      8.147531
  H      -2.456840     -2.908961      6.548246
  H      -0.884996     -6.251957      7.434915
  H       1.531296     -6.629322      7.459162
  H       4.723882     -6.655597      9.099690
  H       5.208034     -9.093890      8.903174
  H       4.773519    -10.278979      6.756761
  H       3.879165     -9.019387      4.800466
  H       3.439628     -6.574343      4.988271
  H       2.198573     -2.433932      6.714201
  H      -0.239541     -2.059559      6.682525
  N      -4.178038     -2.436511      4.574965
  N      -4.499536     -1.348863      5.236117
  H      -4.323361     -1.363252      6.243567
  H      -4.291647     -0.460069      4.775008
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.109127343974
  N      -3.074222     -3.415384      2.032939
  C      -2.735303     -4.404122      1.010384
  C      -2.576620     -5.764816      1.649102
  N      -3.646844     -5.962965      2.651696
  C      -4.965938     -6.240118      2.034014
  C      -6.066928     -5.821674      2.986390
  N      -5.795857     -4.479582      3.516717
  Mo     -3.919439     -3.951785      3.741466
  N      -3.072069     -5.088667      5.124669
  C      -2.391378     -6.314025      4.694999
  C      -3.255886     -6.989412      3.647047
  H      -2.248972     -6.994266      5.547213
  H      -1.386533     -6.088773      4.297872
  H      -4.169846     -7.371325      4.120448
  H      -2.739132     -7.828813      3.151174
  H      -7.021189     -5.836955      2.439998
  H      -6.157835     -6.542458      3.820713
  H      -5.039488     -5.641471      1.117350
  H      -5.049687     -7.305991      1.762415
  H      -1.784325     -4.131495      0.523980
  H      -3.510170     -4.412826      0.218730
  H      -1.617230     -5.795938      2.183604
  H      -2.588757     -6.575804      0.901549
  C      -4.080021     -1.163299      1.505402
  C      -2.824101     -2.028124      1.578875
  C      -1.712070     -1.359135      2.420180
  C      -0.466197     -2.198587      2.466350
  C      -0.275160     -3.126427      3.498270
  C       0.828760     -3.978461      3.509385
  C       1.769350     -3.908179      2.473533
  S       3.176560     -4.997456      2.469683
  C       4.368134     -4.099321      3.442091
  C       5.563434     -4.773434      3.736465
  C       6.550269     -4.141235      4.489733
  C       6.361692     -2.836372      4.952976
  C       5.171754     -2.170763      4.656734
  C       4.172324     -2.793780      3.906636
  C       1.593357     -2.982070      1.436952
  C       0.484921     -2.135679      1.438517
  C      -8.014953     -4.562039      4.671964
  C      -6.975830     -3.706402      3.944516
  C      -7.581974     -2.881984      2.771826
  C      -7.971503     -3.682872      1.561228
  C      -7.067642     -3.853935      0.503613
  C      -7.361695     -4.680241     -0.579155
  C      -8.595843     -5.343314     -0.642177
  S      -8.932650     -6.323353     -2.081716
  C     -10.038118     -7.576818     -1.471312
  C     -11.205847     -7.847137     -2.194969
  C     -12.052571     -8.880843     -1.787227
  C     -11.750923     -9.630157     -0.649372
  C     -10.587476     -9.352893      0.076393
  C      -9.724736     -8.339921     -0.336947
  C      -9.530825     -5.145120      0.384842
  C      -9.214463     -4.330274      1.469117
  C      -4.643561     -4.647785      7.019289
  C      -3.194838     -4.895799      6.589208
  C      -2.258282     -3.803160      7.129801
  C      -0.774416     -4.095847      7.084922
  C      -0.250086     -5.378644      7.292511
  C       1.123610     -5.615594      7.314479
  C       2.024849     -4.559494      7.129559
  S       3.784225     -4.740887      7.190168
  C       4.013987     -6.491849      6.972902
  C       4.595400     -7.240719      8.002487
  C       4.849955     -8.601626      7.812446
  C       4.511538     -9.216426      6.605856
  C       3.925200     -8.466777      5.580514
  C       3.685739     -7.104688      5.754933
  C       1.516589     -3.266142      6.921388
  C       0.141865     -3.048736      6.905002
  H      -4.554975     -1.068781      2.490327
  H      -3.826291     -0.157103      1.142606
  H      -4.816359     -1.597145      0.815918
  H      -2.430755     -2.112945      0.551656
  H      -2.090609     -1.183434      3.438954
  H      -1.498890     -0.378103      1.968682
  H      -1.004692     -3.178659      4.310168
  H       0.976690     -4.680172      4.331275
  H       5.715601     -5.794717      3.381608
  H       7.473486     -4.676602      4.717835
  H       7.136087     -2.345119      5.543179
  H       5.011397     -1.151735      5.014280
  H       3.244087     -2.264983      3.691072
  H       2.335995     -2.921857      0.640294
  H       0.357431     -1.414497      0.627316
  H      -8.797710     -3.908816      5.081820
  H      -7.553760     -5.105497      5.508618
  H      -8.502114     -5.291490      4.011687
  H      -6.611827     -2.961594      4.665703
  H      -6.834852     -2.128933      2.483039
  H      -8.455241     -2.343473      3.173237
  H      -6.099542     -3.351176      0.546734
  H      -6.632516     -4.817301     -1.380338
  H     -11.450024     -7.243870     -3.070579
  H     -12.959671     -9.088737     -2.356896
  H     -12.419387    -10.429650     -0.327006
  H     -10.343234     -9.941250      0.962687
  H      -8.807299     -8.135530      0.217321
  H     -10.505881     -5.630537      0.333846
  H      -9.956394     -4.186336      2.257822
  H      -5.304016     -5.425561      6.613269
  H      -5.013813     -3.674990      6.667544
  H      -4.719478     -4.665139      8.115560
  H      -2.896550     -5.852919      7.046338
  H      -2.552042     -3.609359      8.176831
  H      -2.456363     -2.869860      6.577123
  H      -0.916812     -6.225435      7.465110
  H       1.495398     -6.626555      7.481810
  H       4.845044     -6.754644      8.946561
  H       5.308533     -9.182387      8.614400
  H       4.708220    -10.279914      6.461191
  H       3.667651     -8.942659      4.632467
  H       3.248079     -6.508917      4.951569
  H       2.203886     -2.435297      6.751945
  H      -0.230834     -2.035668      6.732222
  N      -4.178988     -2.408783      4.574259
  N      -4.496973     -1.310558      5.219926
  H      -4.321238     -1.311146      6.227779
  H      -4.284545     -0.428980      4.746700
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.109289635403
  N      -3.061728     -3.434572      2.074201
  C      -2.723319     -4.435528      1.060479
  C      -2.587437     -5.793533      1.711004
  N      -3.673078     -5.970559      2.703780
  C      -4.988462     -6.245879      2.071084
  C      -6.099208     -5.808794      3.005319
  N      -5.822648     -4.460902      3.524499
  Mo     -3.945294     -3.946386      3.769397
  N      -3.103525     -5.064843      5.168857
  C      -2.432977     -6.304952      4.762376
  C      -3.300153     -6.986725      3.718920
  H      -2.304310     -6.973850      5.626309
  H      -1.421826     -6.097758      4.369767
  H      -4.221349     -7.349292      4.193660
  H      -2.791910     -7.841300      3.240536
  H      -7.047656     -5.824550      2.448729
  H      -6.205608     -6.520521      3.845677
  H      -5.046511     -5.656930      1.146639
  H      -5.076516     -7.313930      1.809213
  H      -1.764174     -4.177398      0.582198
  H      -3.488905     -4.441415      0.260043
  H      -1.633313     -5.832481      2.254789
  H      -2.601013     -6.610224      0.969623
  C      -4.060597     -1.183497      1.516790
  C      -2.808249     -2.051477      1.603861
  C      -1.695859     -1.382349      2.442448
  C      -0.450015     -2.222676      2.474700
  C      -0.239568     -3.135047      3.515911
  C       0.860804     -3.990198      3.516898
  C       1.782871     -3.935296      2.464478
  S       3.191703     -5.022685      2.451445
  C       4.368851     -4.148581      3.463049
  C       5.527899     -4.855851      3.818149
  C       6.503914     -4.242441      4.600706
  C       6.337752     -2.925337      5.038210
  C       5.181851     -2.227950      4.684802
  C       4.195657     -2.830387      3.900946
  C       1.589200     -3.023234      1.418284
  C       0.479828     -2.177022      1.426591
  C      -8.046282     -4.530534      4.673385
  C      -7.002354     -3.680092      3.946201
  C      -7.604185     -2.855847      2.770274
  C      -7.988710     -3.654735      1.556776
  C      -7.084280     -3.813091      0.497336
  C      -7.372678     -4.636073     -0.589720
  C      -8.601491     -5.309417     -0.654950
  S      -8.930184     -6.282064     -2.101505
  C      -9.979615     -7.583741     -1.492991
  C     -11.164839     -7.863848     -2.184113
  C     -11.968034     -8.933993     -1.781367
  C     -11.604826     -9.711242     -0.680590
  C     -10.423516     -9.424847      0.012461
  C      -9.604238     -8.374658     -0.396891
  C      -9.537622     -5.123145      0.373748
  C      -9.227298     -4.310290      1.461545
  C      -4.665908     -4.586602      7.066492
  C      -3.221059     -4.845833      6.630871
  C      -2.274936     -3.751147      7.149273
  C      -0.793351     -4.053273      7.096669
  C      -0.273907     -5.336438      7.316447
  C       1.098843     -5.582291      7.320687
  C       2.004029     -4.535385      7.099741
  S       3.764262     -4.724420      7.133377
  C       3.997992     -6.468495      6.867988
  C       4.663018     -7.224446      7.840440
  C       4.926689     -8.577552      7.608749
  C       4.513600     -9.178817      6.418762
  C       3.844522     -8.421989      5.450482
  C       3.596745     -7.067158      5.664333
  C       1.499969     -3.241849      6.881987
  C       0.126465     -3.014869      6.887517
  H      -4.539692     -1.074572      2.498296
  H      -3.801079     -0.183329      1.141896
  H      -4.795914     -1.623106      0.829453
  H      -2.412367     -2.147599      0.578424
  H      -2.070228     -1.217898      3.465387
  H      -1.486713     -0.396600      1.998989
  H      -0.944768     -3.167988      4.345763
  H       1.021400     -4.680619      4.347049
  H       5.658770     -5.888976      3.489837
  H       7.398976     -4.803465      4.875246
  H       7.102289     -2.449659      5.653721
  H       5.038325     -1.199635      5.022436
  H       3.294980     -2.275226      3.638708
  H       2.317658     -2.975186      0.607639
  H       0.338059     -1.467185      0.607505
  H      -8.829519     -3.874865      5.078377
  H      -7.589042     -5.072541      5.513614
  H      -8.532134     -5.261562      4.013512
  H      -6.637771     -2.934444      4.665961
  H      -6.857131     -2.100662      2.484797
  H      -8.479277     -2.318269      3.168995
  H      -6.121203     -3.299859      0.540679
  H      -6.643284     -4.762758     -1.392734
  H     -11.456899     -7.239698     -3.030036
  H     -12.889199     -9.149112     -2.325404
  H     -12.238961    -10.539798     -0.361952
  H     -10.131202    -10.034834      0.869203
  H      -8.673201     -8.162239      0.130906
  H     -10.509449     -5.614533      0.320491
  H      -9.970443     -4.175348      2.250820
  H      -5.331656     -5.368999      6.677455
  H      -5.036953     -3.617653      6.703829
  H      -4.733808     -4.587914      8.163327
  H      -2.924932     -5.797196      7.102034
  H      -2.559183     -3.540871      8.196032
  H      -2.471925     -2.825390      6.584609
  H      -0.943532     -6.176129      7.513934
  H       1.466200     -6.591839      7.502004
  H       4.969618     -6.750267      8.773928
  H       5.449493     -9.163326      8.366640
  H       4.716864    -10.236263      6.241746
  H       3.530880     -8.885541      4.513069
  H       3.099336     -6.466996      4.899785
  H       2.189861     -2.418151      6.687451
  H      -0.242480     -2.001752      6.706721
  N      -4.196896     -2.391469      4.581817
  N      -4.504577     -1.277541      5.206603
  H      -4.329298     -1.260563      6.214481
  H      -4.281941     -0.407320      4.716982
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.109392609437
  N      -3.038130     -3.470084      2.097633
  C      -2.697981     -4.473256      1.085806
  C      -2.567571     -5.830371      1.739290
  N      -3.660146     -6.003666      2.726219
  C      -4.971161     -6.284640      2.085332
  C      -6.089124     -5.847249      3.011219
  N      -5.817450     -4.496888      3.528635
  Mo     -3.942319     -3.977085      3.781898
  N      -3.099109     -5.083349      5.188303
  C      -2.425715     -6.325431      4.790760
  C      -3.291192     -7.013971      3.749368
  H      -2.298195     -6.989060      5.658749
  H      -1.413428     -6.119973      4.400682
  H      -4.214399     -7.370145      4.225135
  H      -2.784952     -7.873617      3.278226
  H      -7.033913     -5.867003      2.448965
  H      -6.200334     -6.557808      3.851669
  H      -5.024430     -5.698924      1.158412
  H      -5.054462     -7.353462      1.825731
  H      -1.736343     -4.218023      0.610912
  H      -3.459449     -4.478612      0.281761
  H      -1.616502     -5.870603      2.288213
  H      -2.577993     -6.648428      0.999586
  C      -4.037717     -1.220978      1.520622
  C      -2.785971     -2.087841      1.620713
  C      -1.676629     -1.416355      2.460322
  C      -0.426978     -2.251908      2.483747
  C      -0.197470     -3.151506      3.532229
  C       0.904037     -4.004263      3.525554
  C       1.809671     -3.960228      2.458729
  S       3.218866     -5.047402      2.430416
  C       4.409694     -4.172033      3.425270
  C       5.593592     -4.862202      3.727870
  C       6.589380     -4.238638      4.476936
  C       6.416191     -2.930085      4.936873
  C       5.235492     -2.249625      4.635808
  C       4.231768     -2.860438      3.881105
  C       1.597883     -3.060041      1.405621
  C       0.486166     -2.216197      1.420723
  C      -8.044332     -4.573974      4.671387
  C      -7.002014     -3.719847      3.946093
  C      -7.604714     -2.897888      2.768241
  C      -7.983656     -3.694839      1.551522
  C      -7.075915     -3.847500      0.494037
  C      -7.358284     -4.669140     -0.595714
  C      -8.585532     -5.344994     -0.667128
  S      -8.905592     -6.314657     -2.117384
  C     -10.048649     -7.551243     -1.542975
  C     -11.193800     -7.807723     -2.307200
  C     -12.067963     -8.829949     -1.928240
  C     -11.816036     -9.581295     -0.779332
  C     -10.675484     -9.317397     -0.012853
  C      -9.785592     -8.316021     -0.396739
  C      -9.525483     -5.164001      0.359164
  C      -9.220428     -4.353529      1.450432
  C      -4.689086     -4.623106      7.066873
  C      -3.236972     -4.865732      6.649022
  C      -2.310889     -3.760649      7.181261
  C      -0.824413     -4.040702      7.150490
  C      -0.287688     -5.315788      7.380447
  C       1.088703     -5.539588      7.402815
  C       1.979828     -4.478280      7.189967
  S       3.742219     -4.640906      7.246505
  C       4.011935     -6.371366      6.932879
  C       4.711420     -7.132588      7.876627
  C       5.010610     -8.471320      7.606711
  C       4.598048     -9.054668      6.407795
  C       3.894193     -8.292740      5.468261
  C       3.610883     -6.951669      5.719736
  C       1.458411     -3.193392      6.965640
  C       0.081304     -2.988170      6.953386
  H      -4.521106     -1.100889      2.498537
  H      -3.775934     -0.225237      1.135714
  H      -4.770845     -1.667336      0.835371
  H      -2.385070     -2.189829      0.597743
  H      -2.049781     -1.261916      3.485318
  H      -1.473608     -0.426018      2.024187
  H      -0.887581     -3.175180      4.374615
  H       1.075922     -4.686385      4.359663
  H       5.728816     -5.889915      3.384934
  H       7.503941     -4.786527      4.710812
  H       7.195121     -2.447305      5.528338
  H       5.087851     -1.227123      4.988935
  H       3.315288     -2.316181      3.652622
  H       2.314067     -3.019393      0.583760
  H       0.330625     -1.515881      0.595902
  H      -8.831953     -3.921734      5.073363
  H      -7.587555     -5.113357      5.513644
  H      -8.524585     -5.307981      4.010705
  H      -6.641900     -2.972261      4.666025
  H      -6.860187     -2.138952      2.485673
  H      -8.482819     -2.363858      3.164996
  H      -6.114676     -3.331301      0.541347
  H      -6.626014     -4.792690     -1.396595
  H     -11.399043     -7.202935     -3.191806
  H     -12.956913     -9.027508     -2.529495
  H     -12.505311    -10.372155     -0.480010
  H     -10.470401     -9.907203      0.882462
  H      -8.886079     -8.121839      0.189467
  H     -10.495717     -5.658274      0.301599
  H      -9.966438     -4.222758      2.237674
  H      -5.341615     -5.413036      6.670393
  H      -5.067893     -3.657803      6.701521
  H      -4.768796     -4.626258      8.162864
  H      -2.937390     -5.814220      7.123573
  H      -2.613093     -3.555926      8.224143
  H      -2.512132     -2.836512      6.615477
  H      -0.946630     -6.165163      7.572401
  H       1.470620     -6.542692      7.592288
  H       5.016843     -6.674167      8.818430
  H       5.560221     -9.060377      8.342756
  H       4.829020    -10.100907      6.201002
  H       3.583465     -8.740334      4.522122
  H       3.094282     -6.347244      4.971925
  H       2.138138     -2.359066      6.780761
  H      -0.301395     -1.980868      6.768883
  N      -4.199106     -2.421592      4.589152
  N      -4.507616     -1.306133      5.211120
  H      -4.329287     -1.285705      6.218279
  H      -4.286463     -0.437302      4.718454
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.109517058726
  N      -3.041489     -3.432353      2.091495
  C      -2.703066     -4.426530      1.071436
  C      -2.573107     -5.789396      1.712643
  N      -3.664748     -5.970223      2.698097
  C      -4.974453     -6.243762      2.054896
  C      -6.090621     -5.819225      2.987437
  N      -5.818098     -4.476748      3.520305
  Mo     -3.943268     -3.955428      3.771456
  N      -3.095933     -5.072107      5.166104
  C      -2.429821     -6.313418      4.755483
  C      -3.299135     -6.990518      3.710929
  H      -2.301107     -6.984679      5.616920
  H      -1.418576     -6.108608      4.364148
  H      -4.223317     -7.345729      4.185500
  H      -2.798376     -7.848379      3.230820
  H      -7.035461     -5.831213      2.425224
  H      -6.202144     -6.540649      3.818190
  H      -5.027936     -5.646233      1.135650
  H      -5.056787     -7.309149      1.781834
  H      -1.741502     -4.167365      0.598469
  H      -3.464555     -4.424220      0.267465
  H      -1.622328     -5.836613      2.260812
  H      -2.585334     -6.601024      0.966089
  C      -4.037341     -1.177870      1.527455
  C      -2.787047     -2.046758      1.625159
  C      -1.676578     -1.381426      2.468816
  C      -0.423532     -2.212857      2.483042
  C      -0.186637     -3.118521      3.524731
  C       0.918774     -3.966762      3.508080
  C       1.820185     -3.912704      2.437534
  S       3.232917     -4.994809      2.395746
  C       4.409055     -4.140860      3.425773
  C       5.549269     -4.866690      3.803368
  C       6.530108     -4.261544      4.586854
  C       6.385817     -2.935588      5.004459
  C       5.248872     -2.219367      4.627804
  C       4.260142     -2.812140      3.840000
  C       1.600423     -3.006094      1.391816
  C       0.485887     -2.166576      1.417275
  C      -8.044298     -4.552705      4.664706
  C      -7.002759     -3.700725      3.936372
  C      -7.605463     -2.889057      2.752552
  C      -7.982975     -3.699980      1.544458
  C      -7.070459     -3.874312      0.494494
  C      -7.353018     -4.708191     -0.585724
  C      -8.584685     -5.375951     -0.655003
  S      -8.903998     -6.359909     -2.095464
  C     -10.032344     -7.602442     -1.505836
  C     -11.194633     -7.852331     -2.245755
  C     -12.058690     -8.879263     -1.857131
  C     -11.779621     -9.641788     -0.722088
  C     -10.622021     -9.384305      0.020397
  C      -9.742159     -8.378320     -0.373876
  C      -9.527623     -5.176279      0.364780
  C      -9.222414     -4.353862      1.446863
  C      -4.676640     -4.612793      7.050888
  C      -3.227511     -4.863555      6.628461
  C      -2.293559     -3.766830      7.163161
  C      -0.809368     -4.058009      7.133155
  C      -0.282393     -5.336690      7.365749
  C       1.091894     -5.570157      7.391738
  C       1.990486     -4.515858      7.179228
  S       3.750509     -4.694734      7.236313
  C       3.999044     -6.429221      6.930855
  C       4.734096     -7.182630      7.853474
  C       5.016802     -8.525341      7.586638
  C       4.551709     -9.120963      6.413293
  C       3.811340     -8.367015      5.495865
  C       3.543537     -7.022337      5.743801
  C       1.479611     -3.227992      6.950054
  C       0.104138     -3.012506      6.935291
  H      -4.522313     -1.059980      2.504641
  H      -3.773229     -0.181147      1.146533
  H      -4.770306     -1.619827      0.839770
  H      -2.385278     -2.143518      0.602087
  H      -2.047930     -1.237392      3.495439
  H      -1.476685     -0.386087      2.042984
  H      -0.875258     -3.150784      4.371194
  H       1.095443     -4.653740      4.336019
  H       5.661675     -5.907036      3.492073
  H       7.410542     -4.836594      4.878741
  H       7.152956     -2.466781      5.621790
  H       5.123951     -1.183115      4.947841
  H       3.378247     -2.240223      3.551486
  H       2.313392     -2.956365      0.567826
  H       0.325132     -1.460993      0.598169
  H      -8.833195     -3.899677      5.062768
  H      -7.588117     -5.087668      5.509677
  H      -8.523084     -5.290141      4.007029
  H      -6.643165     -2.949061      4.652349
  H      -6.861050     -2.133094      2.462881
  H      -8.483694     -2.351103      3.143705
  H      -6.105929     -3.365167      0.540086
  H      -6.617875     -4.846975     -1.381270
  H     -11.420920     -7.238903     -3.119091
  H     -12.961040     -9.071726     -2.439594
  H     -12.460966    -10.436371     -0.414962
  H     -10.395689     -9.982906      0.904556
  H      -8.829356     -8.189256      0.192973
  H     -10.500897     -5.664707      0.308909
  H      -9.971313     -4.208274      2.228624
  H      -5.335989     -5.395225      6.651438
  H      -5.049248     -3.642574      6.692828
  H      -4.753557     -4.621984      8.147169
  H      -2.933172     -5.816305      7.097051
  H      -2.595295     -3.561511      8.205902
  H      -2.487343     -2.839428      6.599702
  H      -0.947641     -6.180566      7.557238
  H       1.467339     -6.576140      7.583416
  H       5.080734     -6.714989      8.776146
  H       5.595121     -9.107819      8.305594
  H       4.769430    -10.170446      6.209356
  H       3.459125     -8.823831      4.569039
  H       3.000989     -6.424756      5.009781
  H       2.165736     -2.399410      6.764897
  H      -0.270804     -2.002869      6.747914
  N      -4.201882     -2.410675      4.594270
  N      -4.511196     -1.302792      5.229259
  H      -4.329150     -1.292739      6.235646
  H      -4.294943     -0.428410      4.744909
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.109561201174
  N      -3.046323     -3.448774      2.089318
  C      -2.710235     -4.458030      1.083342
  C      -2.582630     -5.811919      1.743316
  N      -3.673427     -5.975643      2.732554
  C      -4.984271     -6.255532      2.094288
  C      -6.098886     -5.815369      3.021620
  N      -5.822918     -4.466513      3.537124
  Mo     -3.946711     -3.945444      3.778472
  N      -3.101239     -5.045121      5.188422
  C      -2.438258     -6.293411      4.794093
  C      -3.309037     -6.982632      3.758860
  H      -2.311662     -6.953714      5.664455
  H      -1.426194     -6.096207      4.400510
  H      -4.233713     -7.329336      4.238687
  H      -2.810377     -7.848003      3.290111
  H      -7.044407     -5.832790      2.460581
  H      -6.211169     -6.525522      3.862067
  H      -5.037152     -5.670538      1.167108
  H      -5.068786     -7.324494      1.835823
  H      -1.748585     -4.207263      0.606063
  H      -3.472373     -4.465904      0.279867
  H      -1.631433     -5.853793      2.291127
  H      -2.597819     -6.634182      1.008479
  C      -4.041274     -1.203479      1.497195
  C      -2.790746     -2.071199      1.601933
  C      -1.676543     -1.395088      2.431784
  C      -0.423483     -2.226794      2.454486
  C      -0.181419     -3.116069      3.509330
  C       0.924973     -3.963910      3.501038
  C       1.820593     -3.927448      2.424677
  S       3.232492     -5.011040      2.392586
  C       4.398401     -4.160283      3.436638
  C       5.534094     -4.886987      3.826136
  C       6.505189     -4.283519      4.623142
  C       6.354949     -2.959019      5.043220
  C       5.222405     -2.242031      4.654774
  C       4.243858     -2.832949      3.853048
  C       1.595011     -3.037789      1.365678
  C       0.481034     -2.197543      1.383863
  C      -8.048708     -4.533922      4.681561
  C      -7.005228     -3.685837      3.951649
  C      -7.606409     -2.870429      2.769412
  C      -7.983515     -3.674941      1.557241
  C      -7.075074     -3.831521      0.501050
  C      -7.357037     -4.655554     -0.586487
  C      -8.583696     -5.332668     -0.656001
  S      -8.901869     -6.304779     -2.104535
  C      -9.973078     -7.594216     -1.509308
  C     -11.153470     -7.859405     -2.214404
  C     -11.973288     -8.920940     -1.822847
  C     -11.631767     -9.703700     -0.719062
  C     -10.455840     -9.431479     -0.011479
  C      -9.619954     -8.390210     -0.409645
  C      -9.522988     -5.150397      0.370363
  C      -9.218950     -4.335800      1.458682
  C      -4.688548     -4.566209      7.064994
  C      -3.238596     -4.825866      6.648963
  C      -2.300368     -3.732544      7.182707
  C      -0.819201     -4.037245      7.160868
  C      -0.306709     -5.322387      7.387807
  C       1.064691     -5.570115      7.417516
  C       1.975079     -4.524101      7.215752
  S       3.732631     -4.723220      7.276241
  C       3.964668     -6.444870      6.895991
  C       4.704880     -7.239829      7.778840
  C       4.977087     -8.571790      7.453836
  C       4.496275     -9.116117      6.262027
  C       3.750491     -8.320919      5.384684
  C       3.493518     -6.986060      5.690546
  C       1.478827     -3.228962      6.995591
  C       0.105687     -2.999377      6.975487
  H      -4.522028     -1.070210      2.474749
  H      -3.778790     -0.212715      1.099828
  H      -4.777634     -1.656064      0.819659
  H      -2.393195     -2.182941      0.578739
  H      -2.043993     -1.234617      3.457422
  H      -1.477275     -0.406510      1.990103
  H      -0.866572     -3.136412      4.359207
  H       1.106871     -4.637332      4.339724
  H       5.650157     -5.926720      3.514230
  H       7.382195     -4.859091      4.924245
  H       7.114064     -2.491865      5.671688
  H       5.093002     -1.206811      4.976415
  H       3.365507     -2.260662      3.554414
  H       2.303528     -3.001317      0.537112
  H       0.316190     -1.505283      0.554259
  H      -8.834931     -3.878035      5.080299
  H      -7.593304     -5.070147      5.526197
  H      -8.530884     -5.269897      4.024682
  H      -6.642629     -2.935075      4.667154
  H      -6.862055     -2.113130      2.483063
  H      -8.484752     -2.333881      3.162356
  H      -6.114433     -3.314816      0.546739
  H      -6.625039     -4.779759     -1.387316
  H     -11.428442     -7.230788     -3.062653
  H     -12.890195     -9.124991     -2.378048
  H     -12.278627    -10.525690     -0.409387
  H     -10.180657    -10.045809      0.847722
  H      -8.692680     -8.189164      0.129120
  H     -10.492780     -5.645699      0.314582
  H      -9.965198     -4.203358      2.245358
  H      -5.349807     -5.347797      6.667145
  H      -5.055844     -3.596589      6.700560
  H      -4.769756     -4.569341      8.161113
  H      -2.950956     -5.777648      7.123950
  H      -2.605767     -3.520314      8.223027
  H      -2.483232     -2.806015      6.614170
  H      -0.981728     -6.161018      7.568606
  H       1.428681     -6.581047      7.602346
  H       5.063739     -6.812778      8.716399
  H       5.559643     -9.186363      8.142062
  H       4.705121    -10.157659      6.012941
  H       3.384146     -8.737630      4.444500
  H       2.943861     -6.356804      4.988933
  H       2.174073     -2.405813      6.821052
  H      -0.257993     -1.984657      6.793353
  N      -4.200693     -2.388865      4.579238
  N      -4.505711     -1.270553      5.198262
  H      -4.320920     -1.246409      6.204081
  H      -4.285752     -0.404493      4.700557
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.109537236074
  N      -3.047055     -3.454519      2.099431
  C      -2.699241     -4.468026      1.101353
  C      -2.570431     -5.818274      1.769028
  N      -3.666183     -5.980249      2.753657
  C      -4.972864     -6.267856      2.109510
  C      -6.093567     -5.828585      3.030144
  N      -5.824003     -4.477833      3.543669
  Mo     -3.951055     -3.946798      3.787803
  N      -3.103171     -5.033944      5.205942
  C      -2.437982     -6.284093      4.821265
  C      -3.304336     -6.980916      3.787616
  H      -2.312261     -6.938819      5.696308
  H      -1.424949     -6.087769      4.428941
  H      -4.230212     -7.325620      4.266551
  H      -2.803283     -7.848572      3.325720
  H      -7.036395     -5.850048      2.464681
  H      -6.208290     -6.537198      3.871729
  H      -5.023460     -5.686041      1.180092
  H      -5.051441     -7.338085      1.853895
  H      -1.735679     -4.215409      0.628944
  H      -3.455741     -4.484302      0.292578
  H      -1.621911     -5.854565      2.322008
  H      -2.579188     -6.644699      1.038661
  C      -4.052665     -1.218008      1.497377
  C      -2.797341     -2.077866      1.607076
  C      -1.689934     -1.393270      2.437928
  C      -0.432008     -2.217099      2.466472
  C      -0.183753     -3.099493      3.525902
  C       0.929495     -3.938690      3.522825
  C       1.824259     -3.901509      2.445424
  S       3.240262     -4.978983      2.413214
  C       4.401454     -4.126254      3.460575
  C       5.541837     -4.847328      3.845923
  C       6.506546     -4.242760      4.649672
  C       6.345469     -2.922778      5.079779
  C       5.207751     -2.211419      4.695857
  C       4.234779     -2.804015      3.888882
  C       1.592209     -3.018664      1.382246
  C       0.472695     -2.186283      1.396317
  C      -8.054600     -4.547854      4.679207
  C      -7.011051     -3.699527      3.949802
  C      -7.609986     -2.892328      2.761160
  C      -7.980035     -3.703830      1.551344
  C      -7.066709     -3.863155      0.499726
  C      -7.342313     -4.692067     -0.585690
  C      -8.567330     -5.372292     -0.657915
  S      -8.876855     -6.349396     -2.105050
  C      -9.997584     -7.603694     -1.525762
  C     -11.147126     -7.871912     -2.279039
  C     -12.002869     -8.908029     -1.896104
  C     -11.728012     -9.661797     -0.754215
  C     -10.582941     -9.386417      0.001168
  C      -9.711306     -8.371021     -0.387026
  C      -9.510915     -5.188425      0.364163
  C      -9.213150     -4.368686      1.450578
  C      -4.669001     -4.520534      7.093672
  C      -3.225376     -4.795066      6.664344
  C      -2.271520     -3.702388      7.169401
  C      -0.794526     -4.023988      7.128864
  C      -0.295424     -5.312806      7.362821
  C       1.072734     -5.576672      7.383202
  C       1.994393     -4.544473      7.162420
  S       3.749933     -4.758502      7.238912
  C       3.980665     -6.481577      6.866393
  C       4.690809     -7.278365      7.772186
  C       4.971235     -8.610760      7.455896
  C       4.529060     -9.154119      6.248837
  C       3.815009     -8.356420      5.347551
  C       3.551235     -7.021066      5.645053
  C       1.511402     -3.247109      6.925155
  C       0.140676     -3.000557      6.916445
  H      -4.537147     -1.084030      2.473296
  H      -3.795185     -0.226940      1.097493
  H      -4.784767     -1.677078      0.819461
  H      -2.396765     -2.190346      0.585070
  H      -2.060990     -1.231250      3.462311
  H      -1.495128     -0.404774      1.993853
  H      -0.869200     -3.121287      4.374187
  H       1.117368     -4.606002      4.366812
  H       5.665163     -5.884340      3.528212
  H       7.387109     -4.814191      4.948366
  H       7.099387     -2.455170      5.714229
  H       5.068643     -1.180669      5.027548
  H       3.349862     -2.238115      3.597070
  H       2.300205     -2.981504      0.553153
  H       0.303405     -1.499008      0.563416
  H      -8.845018     -3.893056      5.071392
  H      -7.601054     -5.078610      5.528384
  H      -8.531359     -5.288627      4.023622
  H      -6.653837     -2.944036      4.663077
  H      -6.866656     -2.134129      2.473858
  H      -8.491494     -2.356375      3.147887
  H      -6.107458     -3.343886      0.547066
  H      -6.606838     -4.817248     -1.383248
  H     -11.370276     -7.265217     -3.157912
  H     -12.895492     -9.114690     -2.488733
  H     -12.402876    -10.463833     -0.451928
  H     -10.359944     -9.978364      0.890709
  H      -8.807794     -8.167890      0.189699
  H     -10.479357     -5.686127      0.306573
  H      -9.963142     -4.234973      2.233539
  H      -5.339564     -5.303456      6.714361
  H      -5.035259     -3.553963      6.720542
  H      -4.737496     -4.508165      8.190618
  H      -2.938124     -5.742382      7.148941
  H      -2.559414     -3.472084      8.210930
  H      -2.453293     -2.782391      6.590238
  H      -0.978822     -6.140545      7.562535
  H       1.425362     -6.588478      7.578319
  H       5.019560     -6.852669      8.721342
  H       5.529507     -9.226360      8.163126
  H       4.743785    -10.196064      6.006347
  H       3.480020     -8.771414      4.394902
  H       3.029093     -6.390463      4.923967
  H       2.214989     -2.434328      6.734792
  H      -0.212411     -1.983653      6.725691
  N      -4.213320     -2.388106      4.578901
  N      -4.522388     -1.265466      5.189111
  H      -4.341894     -1.234852      6.195548
  H      -4.298580     -0.403200      4.686641
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.109602673661
  N      -3.036798     -3.458124      2.097235
  C      -2.691878     -4.464073      1.089742
  C      -2.572781     -5.822105      1.744160
  N      -3.671315     -5.988061      2.725783
  C      -4.979004     -6.263256      2.077151
  C      -6.099926     -5.827376      2.999926
  N      -5.824924     -4.482452      3.527371
  Mo     -3.948994     -3.962278      3.778229
  N      -3.110540     -5.067384      5.189124
  C      -2.446622     -6.315086      4.793234
  C      -3.314269     -6.999831      3.751463
  H      -2.322188     -6.978629      5.661510
  H      -1.432913     -6.116439      4.403605
  H      -4.242227     -7.345020      4.226157
  H      -2.815992     -7.865141      3.282547
  H      -7.041248     -5.838968      2.431942
  H      -6.220213     -6.543705      3.834039
  H      -5.025289     -5.671525      1.153651
  H      -5.062441     -7.330167      1.810267
  H      -1.725419     -4.212656      0.622789
  H      -3.445945     -4.467405      0.278785
  H      -1.625327     -5.869556      2.298437
  H      -2.584581     -6.640927      1.005478
  C      -4.022194     -1.206647      1.512193
  C      -2.774360     -2.077894      1.619443
  C      -1.667000     -1.410011      2.463077
  C      -0.415697     -2.243558      2.490583
  C      -0.178976     -3.134651      3.544729
  C       0.927583     -3.980542      3.541580
  C       1.831394     -3.940574      2.473280
  S       3.239123     -5.029324      2.448154
  C       4.421172     -4.164118      3.461652
  C       5.572418     -4.878373      3.826522
  C       6.559296     -4.260617      4.592160
  C       6.408672     -2.934543      5.006941
  C       5.260187     -2.229456      4.643631
  C       4.266428     -2.834260      3.871610
  C       1.612639     -3.048685      1.414635
  C       0.496588     -2.210731      1.426416
  C      -8.057928     -4.550274      4.659434
  C      -7.009648     -3.702201      3.936375
  C      -7.603830     -2.886262      2.750944
  C      -7.984758     -3.691902      1.540219
  C      -7.074564     -3.862878      0.487525
  C      -7.361697     -4.689233     -0.597276
  C      -8.595462     -5.353497     -0.668015
  S      -8.919608     -6.329107     -2.113021
  C     -10.034229     -7.583786     -1.523208
  C     -11.194530     -7.846406     -2.262178
  C     -12.046995     -8.882767     -1.872567
  C     -11.758384     -9.642276     -0.737773
  C     -10.602790     -9.372292      0.003386
  C      -9.734409     -8.356704     -0.391789
  C      -9.535724     -5.157130      0.354866
  C      -9.226521     -4.340881      1.440644
  C      -4.698198     -4.589262      7.065533
  C      -3.247739     -4.845748      6.649382
  C      -2.311820     -3.746230      7.175052
  C      -0.828052     -4.041735      7.150884
  C      -0.304441     -5.319974      7.394611
  C       1.069460     -5.556318      7.424549
  C       1.971092     -4.505872      7.202543
  S       3.731104     -4.686165      7.276332
  C       3.991595     -6.406039      6.907472
  C       4.763042     -7.176110      7.785888
  C       5.061466     -8.504297      7.467960
  C       4.576156     -9.070255      6.288042
  C       3.799444     -8.299687      5.415291
  C       3.516439     -6.968499      5.713748
  C       1.463399     -3.219038      6.961161
  C       0.088048     -3.000030      6.944283
  H      -4.509729     -1.077636      2.487170
  H      -3.754869     -0.214042      1.122722
  H      -4.755049     -1.652993      0.826952
  H      -2.368911     -2.183234      0.598709
  H      -2.043157     -1.255417      3.486886
  H      -1.461907     -0.418744      2.029860
  H      -0.868150     -3.161350      4.388677
  H       1.102657     -4.657004      4.378692
  H       5.688515     -5.919590      3.519921
  H       7.448630     -4.826770      4.874459
  H       7.179969     -2.456719      5.612202
  H       5.130804     -1.192863      4.960821
  H       3.376420     -2.271187      3.590269
  H       2.327185     -3.008941      0.591359
  H       0.337458     -1.515967      0.597670
  H      -8.845295     -3.893975      5.055205
  H      -7.607851     -5.088796      5.505620
  H      -8.537887     -5.284336      3.998665
  H      -6.650804     -2.952361      4.654862
  H      -6.854350     -2.134067      2.463637
  H      -8.479590     -2.343396      3.140848
  H      -6.107954     -3.357311      0.534757
  H      -6.628038     -4.825809     -1.394674
  H     -11.428387     -7.235384     -3.135251
  H     -12.947824     -9.085030     -2.454173
  H     -12.430658    -10.444390     -0.430043
  H     -10.368958     -9.968579      0.887227
  H      -8.822897     -8.158112      0.173825
  H     -10.510021     -5.643490      0.298732
  H      -9.973540     -4.198065      2.224785
  H      -5.357529     -5.374157      6.670616
  H      -5.068942     -3.621723      6.698728
  H      -4.778139     -4.589568      8.161689
  H      -2.956284     -5.794551      7.127693
  H      -2.614372     -3.527652      8.214961
  H      -2.500786     -2.824995      6.600248
  H      -0.972283     -6.160550      7.592746
  H       1.442168     -6.560989      7.626641
  H       5.124856     -6.733256      8.715039
  H       5.667773     -9.099168      8.153009
  H       4.805260    -10.108915      6.044720
  H       3.429896     -8.732052      4.483397
  H       2.944425     -6.357817      5.013657
  H       2.151766     -2.393567      6.769635
  H      -0.284254     -1.991311      6.746975
  N      -4.206425     -2.410519      4.583756
  N      -4.515167     -1.295006      5.206585
  H      -4.335295     -1.276027      6.213436
  H      -4.290846     -0.426890      4.714357
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.109586300198
  N      -3.055573     -3.444027      2.081220
  C      -2.716707     -4.448116      1.071092
  C      -2.592753     -5.806596      1.722954
  N      -3.683926     -5.973679      2.711370
  C      -4.995192     -6.247169      2.071019
  C      -6.109265     -5.813108      3.002136
  N      -5.830600     -4.469941      3.530443
  Mo     -3.953507     -3.950468      3.769553
  N      -3.107630     -5.059043      5.173485
  C      -2.448717     -6.307062      4.771094
  C      -3.321755     -6.987616      3.731992
  H      -2.323449     -6.973445      5.636953
  H      -1.436214     -6.110216      4.378282
  H      -4.247324     -7.333985      4.210339
  H      -2.825984     -7.851707      3.257932
  H      -7.054561     -5.822800      2.440309
  H      -6.223802     -6.530965      3.835698
  H      -5.047386     -5.653941      1.148925
  H      -5.080448     -7.313758      1.803262
  H      -1.753265     -4.195295      0.598554
  H      -3.475997     -4.451025      0.264798
  H      -1.641797     -5.855037      2.270699
  H      -2.610239     -6.624424      0.983270
  C      -4.043328     -1.191661      1.503661
  C      -2.795384     -2.063882      1.602941
  C      -1.680041     -1.396101      2.437168
  C      -0.428058     -2.229093      2.454605
  C      -0.183923     -3.123414      3.504427
  C       0.923270     -3.969720      3.490559
  C       1.819448     -3.925423      2.414914
  S       3.231635     -5.008109      2.375361
  C       4.395723     -4.169745      3.431319
  C       5.533581     -4.898806      3.809526
  C       6.506049     -4.302313      4.610007
  C       6.355463     -2.982541      5.044212
  C       5.220769     -2.262894      4.667063
  C       4.240410     -2.846963      3.862589
  C       1.592478     -3.029680      1.361448
  C       0.476468     -2.192372      1.384209
  C      -8.055198     -4.539667      4.677711
  C      -7.011833     -3.690148      3.949429
  C      -7.612525     -2.872574      2.769096
  C      -7.990440     -3.676958      1.556963
  C      -7.078913     -3.842029      0.504625
  C      -7.361523     -4.667628     -0.581558
  C      -8.592006     -5.337580     -0.653968
  S      -8.910524     -6.311573     -2.100990
  C      -9.996038     -7.589353     -1.506464
  C     -11.168052     -7.857190     -2.224381
  C     -11.997849     -8.910634     -1.832005
  C     -11.674865     -9.682350     -0.714967
  C     -10.507360     -9.407385      0.005372
  C      -9.661453     -8.374402     -0.393184
  C      -9.533703     -5.147283      0.368525
  C      -9.228802     -4.331865      1.456015
  C      -4.683560     -4.582363      7.057865
  C      -3.235487     -4.840694      6.635037
  C      -2.295980     -3.744692      7.161548
  C      -0.813519     -4.046896      7.141693
  C      -0.297623     -5.329889      7.374732
  C       1.074444     -5.571631      7.419021
  C       1.982498     -4.522101      7.225967
  S       3.739211     -4.710621      7.329408
  C       3.995715     -6.427626      6.947032
  C       4.732833     -7.214387      7.840102
  C       5.031126     -8.540851      7.515853
  C       4.579272     -9.089049      6.314457
  C       3.836416     -8.302170      5.427092
  C       3.554086     -6.972390      5.732341
  C       1.483141     -3.230691      6.991742
  C       0.109046     -3.006425      6.958902
  H      -4.525379     -1.063871      2.481166
  H      -3.777911     -0.198585      1.113906
  H      -4.780069     -1.637018      0.821951
  H      -2.398141     -2.169619      0.579010
  H      -2.046909     -1.240362      3.463735
  H      -1.478445     -0.405197      2.001581
  H      -0.869046     -3.152830      4.353661
  H       1.104648     -4.648617      4.324746
  H       5.650556     -5.934733      3.485684
  H       7.384925     -4.879669      4.902137
  H       7.115773     -2.521123      5.675487
  H       5.091128     -1.231249      4.999939
  H       3.359951     -2.273397      3.572779
  H       2.301448     -2.986200      0.533600
  H       0.311002     -1.494930      0.559052
  H      -8.840210     -3.884304      5.079706
  H      -7.599318     -5.079312      5.519939
  H      -8.539181     -5.272784      4.018974
  H      -6.647784     -2.941846      4.666832
  H      -6.866838     -2.116638      2.482797
  H      -8.489985     -2.334697      3.162278
  H      -6.114741     -3.332400      0.553299
  H      -6.626970     -4.798709     -1.378925
  H     -11.428648     -7.237005     -3.083328
  H     -12.908131     -9.116827     -2.397224
  H     -12.329725    -10.497808     -0.404814
  H     -10.246753    -10.013159      0.875138
  H      -8.740520     -8.171447      0.155762
  H     -10.505832     -5.637862      0.311059
  H      -9.977041     -4.193892      2.239833
  H      -5.345529     -5.365605      6.664356
  H      -5.054432     -3.614051      6.693641
  H      -4.759333     -4.583971      8.154341
  H      -2.944723     -5.791643      7.109456
  H      -2.599724     -3.525288      8.200863
  H      -2.479859     -2.821427      6.587800
  H      -0.970514     -6.170369      7.554013
  H       1.441266     -6.580379      7.610960
  H       5.068642     -6.785530      8.785374
  H       5.610923     -9.148358      8.212641
  H       4.808407    -10.126385      6.065753
  H       3.494136     -8.720325      4.478495
  H       3.012045     -6.348535      5.020177
  H       2.176724     -2.405666      6.819280
  H      -0.256716     -1.993621      6.770540
  N      -4.204024     -2.400180      4.580088
  N      -4.505008     -1.283972      5.205876
  H      -4.313391     -1.265803      6.210512
  H      -4.281757     -0.416840      4.711483
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.109589200163
  N      -3.050672     -3.468570      2.087140
  C      -2.707436     -4.484590      1.090329
  C      -2.577172     -5.833808      1.759846
  N      -3.667967     -5.993148      2.750039
  C      -4.977526     -6.281501      2.113211
  C      -6.093559     -5.841456      3.038842
  N      -5.820999     -4.491042      3.550830
  Mo     -3.946380     -3.957276      3.781937
  N      -3.094687     -5.043996      5.199888
  C      -2.431219     -6.294298      4.812690
  C      -3.302109     -6.992255      3.783778
  H      -2.300773     -6.948463      5.687095
  H      -1.420478     -6.097686      4.415381
  H      -4.226363     -7.334827      4.267407
  H      -2.803901     -7.860968      3.320975
  H      -7.038617     -5.862254      2.477551
  H      -6.205000     -6.549663      3.881059
  H      -5.032735     -5.700354      1.183645
  H      -5.057065     -7.351802      1.858999
  H      -1.745364     -4.233696      0.614083
  H      -3.466967     -4.501564      0.284495
  H      -1.626256     -5.870598      2.308545
  H      -2.590471     -6.661233      1.030850
  C      -4.051654     -1.231210      1.479954
  C      -2.798113     -2.093960      1.590303
  C      -1.687600     -1.408680      2.416512
  C      -0.430627     -2.233892      2.446474
  C      -0.180880     -3.111081      3.509525
  C       0.932182     -3.949903      3.508510
  C       1.828782     -3.915364      2.432681
  S       3.249445     -4.987362      2.411865
  C       4.402878     -4.125277      3.460516
  C       5.531782     -4.847444      3.876617
  C       6.491818     -4.233293      4.679152
  C       6.336962     -2.902904      5.077906
  C       5.210731     -2.190292      4.663504
  C       4.243409     -2.791885      3.856349
  C       1.595648     -3.037352      1.365702
  C       0.474009     -2.207357      1.375840
  C      -8.050858     -4.562173      4.686546
  C      -7.005991     -3.712372      3.960985
  C      -7.603175     -2.896181      2.777223
  C      -7.978094     -3.698278      1.562507
  C      -7.067231     -3.853384      0.508066
  C      -7.347910     -4.673602     -0.582678
  C      -8.576216     -5.347341     -0.658182
  S      -8.893981     -6.310712     -2.112671
  C     -10.006718     -7.573527     -1.536575
  C     -11.167005     -7.829848     -2.277350
  C     -12.017412     -8.871711     -1.898441
  C     -11.726767     -9.643036     -0.772336
  C     -10.571147     -9.379318     -0.029016
  C      -9.704733     -8.358206     -0.413852
  C      -9.517521     -5.166616      0.366477
  C      -9.214437     -4.356564      1.458583
  C      -4.666116     -4.539259      7.082732
  C      -3.220392     -4.809277      6.658891
  C      -2.273212     -3.713696      7.171148
  C      -0.794031     -4.028854      7.147792
  C      -0.289355     -5.313479      7.395685
  C       1.080244     -5.569122      7.428527
  C       1.996832     -4.532726      7.206209
  S       3.752811     -4.742006      7.278685
  C       3.983750     -6.462327      6.895635
  C       4.762404     -7.245248      7.756327
  C       5.040660     -8.574744      7.426723
  C       4.527597     -9.130036      6.253500
  C       3.743029     -8.347123      5.399195
  C       3.480112     -7.014402      5.708729
  C       1.508766     -3.239370      6.960350
  C       0.136825     -3.000778      6.940165
  H      -4.532422     -1.090751      2.456519
  H      -3.793416     -0.242816      1.073969
  H      -4.787195     -1.692022      0.807248
  H      -2.399782     -2.210792      0.568018
  H      -2.056566     -1.241162      3.440503
  H      -1.491449     -0.422477      1.967944
  H      -0.866097     -3.131829      4.359398
  H       1.118963     -4.613760      4.353515
  H       5.650839     -5.891707      3.581646
  H       7.363832     -4.805145      5.001047
  H       7.087238     -2.427591      5.710855
  H       5.077671     -1.150777      4.969266
  H       3.369411     -2.224226      3.536954
  H       2.304718     -3.000823      0.537596
  H       0.304360     -1.523386      0.540330
  H      -8.838921     -3.907348      5.083372
  H      -7.597834     -5.098919      5.532055
  H      -8.530399     -5.297851      4.027341
  H      -6.646748     -2.961614      4.678300
  H      -6.856918     -2.139658      2.493627
  H      -8.481913     -2.358666      3.167890
  H      -6.105643     -3.338664      0.557836
  H      -6.614325     -4.796261     -1.382286
  H     -11.402414     -7.209696     -3.143510
  H     -12.918365     -9.069026     -2.481474
  H     -12.397673    -10.449361     -0.472851
  H     -10.335894     -9.984728      0.848165
  H      -8.793299     -8.163995      0.153333
  H     -10.488436     -5.659236      0.306328
  H      -9.962859     -4.224851      2.243302
  H      -5.333379     -5.322113      6.697687
  H      -5.032398     -3.572145      6.711041
  H      -4.739189     -4.530816      8.179393
  H      -2.932746     -5.756567      7.142613
  H      -2.571833     -3.481253      8.209075
  H      -2.451952     -2.795662      6.587730
  H      -0.969484     -6.143928      7.593772
  H       1.438661     -6.578551      7.632171
  H       5.146433     -6.811061      8.680541
  H       5.653107     -9.178972      8.097925
  H       4.740965    -10.169829      6.001190
  H       3.351435     -8.771069      4.472546
  H       2.902293     -6.395090      5.021322
  H       2.209082     -2.424869      6.766655
  H      -0.220589     -1.987503      6.738833
  N      -4.205093     -2.398250      4.572202
  N      -4.512685     -1.276476      5.184798
  H      -4.327343     -1.246709      6.190307
  H      -4.291540     -0.413652      4.682164
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.109591513567
  N      -3.033000     -3.451328      2.099428
  C      -2.680672     -4.463695      1.101310
  C      -2.564059     -5.817044      1.765424
  N      -3.667315     -5.976786      2.742492
  C      -4.970936     -6.258465      2.089040
  C      -6.096972     -5.819496      3.003783
  N      -5.826127     -4.472092      3.526202
  Mo     -3.952559     -3.945043      3.779463
  N      -3.115867     -5.037645      5.201195
  C      -2.451761     -6.288665      4.817030
  C      -3.315280     -6.980641      3.777329
  H      -2.331822     -6.945872      5.690949
  H      -1.436126     -6.093678      4.430480
  H      -4.245457     -7.320967      4.251096
  H      -2.815919     -7.850140      3.317229
  H      -7.035438     -5.834471      2.430978
  H      -6.221038     -6.532031      3.840657
  H      -5.013743     -5.672271      1.161874
  H      -5.050444     -7.327229      1.828071
  H      -1.711663     -4.214053      0.638628
  H      -3.429752     -4.473748      0.285650
  H      -1.619389     -5.860944      2.324590
  H      -2.572330     -6.640829      1.032156
  C      -4.021213     -1.206026      1.498151
  C      -2.772028     -2.074275      1.612821
  C      -1.666934     -1.399715      2.453826
  C      -0.413077     -2.229520      2.485859
  C      -0.168255     -3.108836      3.548436
  C       0.942653     -3.949945      3.549587
  C       1.839721     -3.919660      2.474607
  S       3.248753     -5.006492      2.448085
  C       4.418456     -4.155005      3.487215
  C       5.561379     -4.876263      3.864025
  C       6.538168     -4.267996      4.650056
  C       6.385045     -2.945185      5.073941
  C       5.244323     -2.233331      4.699328
  C       4.261112     -2.828383      3.906627
  C       1.611697     -3.040134      1.407734
  C       0.493831     -2.204887      1.417140
  C      -8.060186     -4.539610      4.655966
  C      -7.013371     -3.692476      3.929794
  C      -7.608144     -2.883319      2.740187
  C      -7.986512     -3.695172      1.532957
  C      -7.076024     -3.866580      0.480667
  C      -7.359867     -4.698505     -0.600519
  C      -8.590473     -5.369104     -0.667778
  S      -8.909518     -6.353078     -2.108094
  C     -10.012342     -7.614536     -1.510424
  C     -11.169438     -7.894397     -2.247935
  C     -12.011488     -8.936474     -1.850972
  C     -11.715655     -9.684674     -0.710586
  C     -10.563187     -9.397597      0.029032
  C      -9.705096     -8.376136     -0.373285
  C      -9.531215     -5.172514      0.354540
  C      -9.225401     -4.349943      1.436526
  C      -4.699187     -4.533099      7.076042
  C      -3.251459     -4.804366      6.659312
  C      -2.303813     -3.711604      7.176338
  C      -0.824921     -4.028311      7.152290
  C      -0.322147     -5.315972      7.389092
  C       1.047240     -5.573531      7.420889
  C       1.965771     -4.536239      7.207484
  S       3.721605     -4.744853      7.298436
  C       3.966397     -6.452935      6.871697
  C       4.732664     -7.255149      7.725843
  C       5.027237     -8.573056      7.364784
  C       4.543080     -9.098263      6.165776
  C       3.771867     -8.295730      5.317258
  C       3.493479     -6.974016      5.658464
  C       1.479177     -3.240642      6.970558
  C       0.107251     -3.000081      6.951378
  H      -4.510651     -1.070911      2.471463
  H      -3.755357     -0.215651      1.102063
  H      -4.752424     -1.658572      0.815097
  H      -2.365334     -2.185520      0.593162
  H      -2.043484     -1.240597      3.476790
  H      -1.464172     -0.409975      2.015906
  H      -0.854850     -3.130810      4.395092
  H       1.125047     -4.616470      4.394347
  H       5.677989     -5.915789      3.552197
  H       7.420819     -4.839662      4.942071
  H       7.147977     -2.475158      5.695716
  H       5.112901     -1.199348      5.024062
  H       3.376874     -2.260761      3.616147
  H       2.321019     -3.007535      0.579614
  H       0.327960     -1.520004      0.581524
  H      -8.849625     -3.883447      5.047847
  H      -7.609456     -5.072805      5.505199
  H      -8.537716     -5.278159      3.998440
  H      -6.656813     -2.938515      4.645098
  H      -6.859925     -2.130907      2.450071
  H      -8.485408     -2.340480      3.126831
  H      -6.111681     -3.356624      0.525413
  H      -6.625880     -4.835022     -1.397619
  H     -11.409044     -7.292170     -3.125570
  H     -12.909956     -9.152159     -2.431427
  H     -12.379913    -10.491331     -0.397314
  H     -10.323779     -9.985054      0.917295
  H      -8.795857     -8.164077      0.191193
  H     -10.503237     -5.663702      0.301168
  H      -9.972890     -4.207304      2.220288
  H      -5.365412     -5.315518      6.687849
  H      -5.063164     -3.565496      6.702905
  H      -4.777512     -4.524863      8.172331
  H      -2.967539     -5.752822      7.143211
  H      -2.602484     -3.482309      8.215052
  H      -2.480675     -2.791847      6.595367
  H      -1.003671     -6.147222      7.580548
  H       1.403708     -6.584365      7.617976
  H       5.093255     -6.845507      8.670620
  H       5.629244     -9.192241      8.031882
  H       4.768517    -10.129291      5.888922
  H       3.403079     -8.695210      4.370450
  H       2.927187     -6.339206      4.975675
  H       2.180969     -2.425051      6.786107
  H      -0.248848     -1.984607      6.758737
  N      -4.214282     -2.389044      4.573146
  N      -4.523230     -1.267434      5.185910
  H      -4.345125     -1.241368      6.193014
  H      -4.291448     -0.404606      4.687733
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.109656011242
  N      -3.050231     -3.457451      2.090506
  C      -2.705687     -4.466409      1.086558
  C      -2.584440     -5.822134      1.745017
  N      -3.679730     -5.985088      2.730124
  C      -4.988572     -6.262978      2.085954
  C      -6.106998     -5.826461      3.011002
  N      -5.831061     -4.481435      3.536467
  Mo     -3.955114     -3.956797      3.777378
  N      -3.111015     -5.057031      5.189583
  C      -2.449839     -6.306505      4.795177
  C      -3.320293     -6.993443      3.757839
  H      -2.324746     -6.968048      5.664901
  H      -1.436783     -6.110167      4.402938
  H      -4.247177     -7.336459      4.236090
  H      -2.823595     -7.860452      3.290249
  H      -7.049777     -5.838267      2.445207
  H      -6.225154     -6.541864      3.846210
  H      -5.038059     -5.673185      1.161394
  H      -5.071333     -7.330643      1.821709
  H      -1.740008     -4.215394      0.617714
  H      -3.460881     -4.473358      0.276516
  H      -1.635498     -5.868337      2.296633
  H      -2.598897     -6.643154      1.008794
  C      -4.038860     -1.208996      1.501467
  C      -2.790009     -2.079129      1.607121
  C      -1.679190     -1.407708      2.443660
  C      -0.426336     -2.239214      2.468183
  C      -0.180825     -3.125208      3.524788
  C       0.928155     -3.968616      3.518100
  C       1.825029     -3.931104      2.443214
  S       3.235981     -5.015413      2.411694
  C       4.405727     -4.165098      3.451703
  C       5.544938     -4.889628      3.833757
  C       6.521958     -4.282853      4.620766
  C       6.373570     -2.957749      5.039102
  C       5.236856     -2.242573      4.658945
  C       4.252766     -2.836507      3.866437
  C       1.596961     -3.044064      1.382618
  C       0.479107     -2.208854      1.398279
  C      -8.061916     -4.549848      4.671997
  C      -7.014663     -3.701181      3.948299
  C      -7.609155     -2.883962      2.764372
  C      -7.985454     -3.688177      1.551454
  C      -7.072044     -3.854674      0.500890
  C      -7.354148     -4.679303     -0.586315
  C      -8.585987     -5.346570     -0.661720
  S      -8.904125     -6.318590     -2.110328
  C     -10.010500     -7.582460     -1.524432
  C     -11.172926     -7.845423     -2.259682
  C     -12.018540     -8.888512     -1.873288
  C     -11.720951     -9.654608     -0.745346
  C     -10.563069     -9.384452     -0.007827
  C      -9.701463     -8.362004     -0.399983
  C      -9.529361     -5.154870      0.359068
  C      -9.225028     -4.340464      1.447565
  C      -4.686751     -4.566954      7.072203
  C      -3.239231     -4.829459      6.649550
  C      -2.297033     -3.731347      7.166552
  C      -0.815175     -4.036761      7.145413
  C      -0.301126     -5.318631      7.390133
  C       1.070666     -5.563026      7.430026
  C       1.980125     -4.517830      7.217599
  S       3.737292     -4.709191      7.316534
  C       3.996026     -6.423427      6.924205
  C       4.766703     -7.203151      7.795074
  C       5.069990     -8.526076      7.460973
  C       4.590110     -9.078458      6.272430
  C       3.813987     -8.298607      5.407503
  C       3.526431     -6.972159      5.721942
  C       1.482449     -3.228164      6.971535
  C       0.108504     -3.000681      6.945075
  H      -4.523111     -1.077068      2.477581
  H      -3.774078     -0.217412      1.107621
  H      -4.773838     -1.658464      0.820478
  H      -2.389100     -2.187864      0.584942
  H      -2.050381     -1.249353      3.468499
  H      -1.476928     -0.417777      2.006010
  H      -0.865970     -3.151754      4.373013
  H       1.109984     -4.641100      4.357369
  H       5.659127     -5.930094      3.523929
  H       7.401894     -4.856843      4.916352
  H       7.137129     -2.488520      5.660672
  H       5.109116     -1.206792      4.979444
  H       3.371263     -2.266467      3.572618
  H       2.306154     -3.005604      0.554674
  H       0.312968     -1.518093      0.567596
  H      -8.848556     -3.893839      5.069723
  H      -7.610403     -5.089137      5.516883
  H      -8.543058     -5.283221      4.011371
  H      -6.654470     -2.952216      4.667019
  H      -6.860513     -2.130023      2.479856
  H      -8.486651     -2.343557      3.153905
  H      -6.106982     -3.346646      0.551659
  H      -6.618258     -4.811674     -1.382299
  H     -11.413810     -7.229422     -3.127351
  H     -12.921200     -9.090905     -2.451988
  H     -12.388081    -10.461942     -0.440085
  H     -10.322268     -9.985876      0.870641
  H      -8.788112     -8.163044      0.162690
  H     -10.502377     -5.643383      0.299304
  H      -9.974645     -4.201222      2.229870
  H      -5.350195     -5.351610      6.683874
  H      -5.056782     -3.600262      6.702876
  H      -4.761337     -4.562268      8.168746
  H      -2.948663     -5.777545      7.129902
  H      -2.597727     -3.502851      8.204821
  H      -2.479928     -2.812897      6.585098
  H      -0.975283     -6.155298      7.582839
  H       1.436251     -6.569935      7.633216
  H       5.124362     -6.771889      8.731251
  H       5.675680     -9.127712      8.140648
  H       4.822773    -10.113251      6.016469
  H       3.448816     -8.719485      4.468662
  H       2.957067     -6.354393      5.026118
  H       2.177295     -2.407134      6.785084
  H      -0.256080     -1.989415      6.746442
  N      -4.209621     -2.403333      4.579164
  N      -4.513865     -1.284405      5.198932
  H      -4.326633     -1.262041      6.204400
  H      -4.287568     -0.419447      4.702008
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.109659370874
  N      -3.048867     -3.452816      2.084250
  C      -2.702655     -4.465091      1.084555
  C      -2.579372     -5.817959      1.748277
  N      -3.674457     -5.978695      2.733629
  C      -4.982488     -6.260558      2.090350
  C      -6.101246     -5.822858      3.014090
  N      -5.827126     -4.476133      3.535294
  Mo     -3.952117     -3.947159      3.773568
  N      -3.107380     -5.041657      5.189958
  C      -2.445729     -6.292097      4.799923
  C      -3.314846     -6.983158      3.764670
  H      -2.320810     -6.950585      5.671965
  H      -1.432659     -6.096681      4.407602
  H      -4.241740     -7.325242      4.243543
  H      -2.817218     -7.851310      3.300160
  H      -7.044013     -5.837544      2.448410
  H      -6.218378     -6.535833      3.851505
  H      -5.032778     -5.674000      1.163864
  H      -5.063512     -7.329252      1.829784
  H      -1.737260     -4.214378      0.614947
  H      -3.457676     -4.476400      0.274369
  H      -1.630568     -5.860731      2.300281
  H      -2.592621     -6.641817      1.015213
  C      -4.038240     -1.207189      1.486370
  C      -2.789047     -2.076345      1.595861
  C      -1.678471     -1.400765      2.429583
  C      -0.424934     -2.231222      2.458996
  C      -0.179438     -3.112323      3.519772
  C       0.931520     -3.953646      3.518512
  C       1.829887     -3.918964      2.444406
  S       3.245067     -4.997965      2.420320
  C       4.403236     -4.145830      3.471803
  C       5.543164     -4.865996      3.860110
  C       6.510256     -4.257494      4.658182
  C       6.351273     -2.935060      5.080955
  C       5.213974     -2.224299      4.694379
  C       4.239696     -2.820031      3.891211
  C       1.601119     -3.037228      1.379549
  C       0.481861     -2.203949      1.390223
  C      -8.056860     -4.545303      4.672461
  C      -7.011466     -3.696600      3.946221
  C      -7.608167     -2.881889      2.761577
  C      -7.985812     -3.688189      1.550504
  C      -7.074696     -3.853853      0.497878
  C      -7.357747     -4.680128     -0.587735
  C      -8.588279     -5.350202     -0.659330
  S      -8.907611     -6.324906     -2.105821
  C     -10.001673     -7.596198     -1.512903
  C     -11.165555     -7.869226     -2.242062
  C     -12.001278     -8.918072     -1.849852
  C     -11.692435     -9.679921     -0.722093
  C     -10.533182     -9.399634      0.009445
  C      -9.681330     -8.371351     -0.388602
  C      -9.529572     -5.159299      0.363486
  C      -9.224372     -4.342882      1.450211
  C      -4.681391     -4.538850      7.070791
  C      -3.235277     -4.810229      6.649176
  C      -2.286737     -3.717368      7.165135
  C      -0.807648     -4.034822      7.145728
  C      -0.305472     -5.321765      7.387653
  C       1.063754     -5.578583      7.427553
  C       1.982658     -4.541196      7.218721
  S       3.737645     -4.750612      7.315146
  C       3.978900     -6.462796      6.904160
  C       4.748745     -7.256996      7.762646
  C       5.039714     -8.578830      7.413835
  C       4.548169     -9.116035      6.223105
  C       3.772576     -8.321913      5.370857
  C       3.497345     -6.996402      5.699810
  C       1.497089     -3.246384      6.976005
  C       0.125278     -3.006482      6.948959
  H      -4.522606     -1.071339      2.461831
  H      -3.773905     -0.217134      1.088391
  H      -4.772994     -1.659828      0.807297
  H      -2.388017     -2.188997      0.574154
  H      -2.050010     -1.237347      3.453384
  H      -1.476463     -0.412869      1.987277
  H      -0.866356     -3.136267      4.367398
  H       1.114306     -4.621085      4.361811
  H       5.665474     -5.904481      3.546815
  H       7.390752     -4.828056      4.958645
  H       7.107031     -2.464473      5.710946
  H       5.077903     -1.190749      5.018570
  H       3.357334     -2.253760      3.592860
  H       2.311502     -3.000623      0.552561
  H       0.315775     -1.516880      0.556508
  H      -8.844058     -3.889613      5.069604
  H      -7.603827     -5.082240      5.517960
  H      -8.537575     -5.280654      4.013760
  H      -6.651586     -2.945925      4.663313
  H      -6.860507     -2.127906      2.474821
  H      -8.485508     -2.341474      3.151434
  H      -6.110634     -3.343766      0.545742
  H      -6.623582     -4.811718     -1.385414
  H     -11.415286     -7.256555     -3.109567
  H     -12.905116     -9.128348     -2.423856
  H     -12.351916    -10.491776     -0.412285
  H     -10.283641     -9.997643      0.887784
  H      -8.766913     -8.164343      0.169403
  H     -10.501743     -5.649834      0.306610
  H      -9.972473     -4.204130      2.234039
  H      -5.349019     -5.320515      6.683722
  H      -5.045914     -3.570884      6.699369
  H      -4.756403     -4.531537      8.167304
  H      -2.950249     -5.759173      7.131199
  H      -2.586918     -3.485152      8.202698
  H      -2.461999     -2.798413      6.582098
  H      -0.987342     -6.152944      7.576704
  H       1.420173     -6.589373      7.627247
  H       5.115601     -6.837754      8.700705
  H       5.644947     -9.191560      8.083919
  H       4.771170    -10.150034      5.955705
  H       3.398094     -8.730866      4.430438
  H       2.928317     -6.367920      5.013459
  H       2.199467     -2.431391      6.791792
  H      -0.230049     -1.991557      6.752280
  N      -4.208881     -2.391562      4.569958
  N      -4.514227     -1.270749      5.185969
  H      -4.328069     -1.245478      6.191540
  H      -4.286788     -0.407419      4.686803
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.109661958826
  N      -3.045777     -3.459455      2.088861
  C      -2.697209     -4.471583      1.089633
  C      -2.574809     -5.824609      1.753363
  N      -3.671626     -5.985768      2.736859
  C      -4.978434     -6.268709      2.091175
  C      -6.099440     -5.831495      3.012653
  N      -5.826968     -4.484529      3.534540
  Mo     -3.952722     -3.954265      3.776118
  N      -3.108492     -5.047532      5.193925
  C      -2.445502     -6.297771      4.805344
  C      -3.312930     -6.989581      3.769025
  H      -2.321822     -6.955966      5.677815
  H      -1.431815     -6.101986      4.414631
  H      -4.240336     -7.331795      4.246813
  H      -2.814239     -7.857786      3.305762
  H      -7.041078     -5.846575      2.445162
  H      -6.217908     -6.544529      3.849838
  H      -5.027363     -5.682341      1.164485
  H      -5.058197     -7.337513      1.830634
  H      -1.730939     -4.220467      0.622064
  H      -3.450594     -4.483017      0.277939
  H      -1.626851     -5.867378      2.306869
  H      -2.586676     -6.648277      1.020051
  C      -4.035525     -1.213716      1.491630
  C      -2.786161     -2.082647      1.600918
  C      -1.676225     -1.407319      2.435543
  C      -0.422655     -2.237586      2.464230
  C      -0.175925     -3.117383      3.525669
  C       0.934827     -3.958667      3.523982
  C       1.831565     -3.925996      2.448670
  S       3.244522     -5.007799      2.423381
  C       4.407045     -4.156786      3.470960
  C       5.536340     -4.885640      3.873688
  C       6.506549     -4.279106      4.669386
  C       6.360989     -2.950036      5.075872
  C       5.234036     -2.230587      4.675212
  C       4.256992     -2.824223      3.873859
  C       1.601775     -3.045497      1.382994
  C       0.482786     -2.211746      1.394225
  C      -8.057330     -4.556847      4.670278
  C      -7.012320     -3.706344      3.945604
  C      -7.609223     -2.890035      2.761997
  C      -7.987826     -3.694251      1.549775
  C      -7.077748     -3.857655      0.495878
  C      -7.361887     -4.681647     -0.591232
  C      -8.592641     -5.351300     -0.663221
  S      -8.913819     -6.322173     -2.111941
  C     -10.019565     -7.586000     -1.524658
  C     -11.180076     -7.853153     -2.261338
  C     -12.024791     -8.896334     -1.873246
  C     -11.728250     -9.658272     -0.742248
  C     -10.572350     -9.383807     -0.003211
  C      -9.711610     -8.361290     -0.396996
  C      -9.532944     -5.162520      0.360915
  C      -9.226611     -4.348508      1.449163
  C      -4.684019     -4.546475      7.074022
  C      -3.237124     -4.814497      6.652862
  C      -2.291621     -3.718160      7.167079
  C      -0.811283     -4.030505      7.148800
  C      -0.304018     -5.315056      7.393543
  C       1.066319     -5.566311      7.434660
  C       1.981146     -4.525626      7.223222
  S       3.737001     -4.726853      7.323078
  C       3.989135     -6.436509      6.908528
  C       4.772922     -7.224313      7.760368
  C       5.073632     -8.543055      7.408093
  C       4.578007     -9.083897      6.220697
  C       3.788540     -8.296212      5.375197
  C       3.503551     -6.973587      5.707373
  C       1.490372     -3.233316      6.977867
  C       0.117599     -2.998896      6.950208
  H      -4.520334     -1.078655      2.467023
  H      -3.771309     -0.223351      1.094377
  H      -4.769897     -1.666093      0.811977
  H      -2.384753     -2.194600      0.579274
  H      -2.048057     -1.245212      3.459511
  H      -1.474395     -0.418877      1.994335
  H      -0.861623     -3.140822      4.373985
  H       1.118124     -4.625461      4.367548
  H       5.647659     -5.929284      3.573738
  H       7.378660     -4.856425      4.981189
  H       7.119062     -2.480950      5.704211
  H       5.108558     -1.191743      4.986507
  H       3.383135     -2.251061      3.563853
  H       2.310799     -3.010526      0.554758
  H       0.315650     -1.525830      0.559753
  H      -8.845241     -3.902359      5.067986
  H      -7.604108     -5.094491      5.515271
  H      -8.537124     -5.291791      4.010430
  H      -6.653322     -2.956467      4.663968
  H      -6.861500     -2.135742      2.476066
  H      -8.486294     -2.350015      3.152968
  H      -6.113653     -3.347566      0.543863
  H      -6.628508     -4.811596     -1.389928
  H     -11.420167     -7.240352     -3.131473
  H     -12.925949     -9.102060     -2.453098
  H     -12.394712    -10.465670     -0.435734
  H     -10.332431     -9.981943      0.877727
  H      -8.799844     -8.158876      0.166930
  H     -10.505294     -5.652678      0.303799
  H      -9.974022     -4.211293      2.233927
  H      -5.349510     -5.330540      6.688047
  H      -5.051220     -3.580072      6.701209
  H      -4.759109     -4.537854      8.170511
  H      -2.949598     -5.761968      7.136292
  H      -2.592505     -3.484682      8.204155
  H      -2.469599     -2.801047      6.582003
  H      -0.982607     -6.148453      7.584745
  H       1.426707     -6.575111      7.637763
  H       5.142920     -6.802603      8.696101
  H       5.689580     -9.150652      8.073077
  H       4.808486    -10.115582      5.950686
  H       3.410615     -8.707737      4.437262
  H       2.923345     -6.350048      5.025835
  H       2.189592     -2.415925      6.792193
  H      -0.241688     -1.985765      6.751453
  N      -4.210922     -2.398510      4.571786
  N      -4.516699     -1.276925      5.186378
  H      -4.331235     -1.250711      6.192087
  H      -4.288047     -0.414237      4.686596
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.109665610528
  N      -3.052173     -3.459231      2.090850
  C      -2.705726     -4.471786      1.091256
  C      -2.584311     -5.824935      1.754887
  N      -3.680146     -5.984790      2.739740
  C      -4.988195     -6.265766      2.095632
  C      -6.107542     -5.827595      3.018600
  N      -5.832571     -4.481480      3.541249
  Mo     -3.957307     -3.952801      3.779394
  N      -3.112558     -5.047284      5.196063
  C      -2.451219     -6.298027      4.806303
  C      -3.321177     -6.989052      3.771480
  H      -2.326203     -6.956302      5.678553
  H      -1.438130     -6.102954      4.413553
  H      -4.248260     -7.330068      4.250752
  H      -2.824218     -7.857888      3.307554
  H      -7.049729     -5.840801      2.451835
  H      -6.226416     -6.541107      3.855316
  H      -5.037542     -5.678778      1.169273
  H      -5.069762     -7.334312      1.834568
  H      -1.739567     -4.221885      0.622812
  H      -3.459879     -4.482297      0.280278
  H      -1.635703     -5.868918      2.307229
  H      -2.598099     -6.648555      1.021540
  C      -4.040641     -1.213028      1.494172
  C      -2.791785     -2.082773      1.602849
  C      -1.681176     -1.408895      2.437678
  C      -0.428456     -2.240656      2.466194
  C      -0.182110     -3.121075      3.527378
  C       0.927645     -3.963610      3.524929
  C       1.823986     -3.931620      2.449332
  S       3.235308     -5.015496      2.422613
  C       4.402244     -4.163220      3.464217
  C       5.539641     -4.887355      3.852245
  C       6.514262     -4.278927      4.640996
  C       6.365160     -2.952620      5.055120
  C       5.230145     -2.237813      4.669112
  C       4.248520     -2.833377      3.874812
  C       1.594746     -3.050558      1.384023
  C       0.476623     -2.215647      1.395874
  C      -8.065116     -4.548974      4.673276
  C      -7.016735     -3.700817      3.950648
  C      -7.608999     -2.884249      2.765170
  C      -7.982758     -3.689141      1.551954
  C      -7.067429     -3.855409      0.503060
  C      -7.347104     -4.680651     -0.584297
  C      -8.578366     -5.348722     -0.661588
  S      -8.893687     -6.321210     -2.110524
  C      -9.998932     -7.586583     -1.525697
  C     -11.159078     -7.852781     -2.263353
  C     -12.003442     -8.897163     -1.877746
  C     -11.706941     -9.661372     -0.748250
  C     -10.551348     -9.387983     -0.008337
  C      -9.690929     -8.364224     -0.399652
  C      -9.523683     -5.157196      0.357454
  C      -9.221769     -4.342201      1.446172
  C      -4.685227     -4.545628      7.078648
  C      -3.239068     -4.814069      6.655103
  C      -2.292340     -3.717684      7.167221
  C      -0.812025     -4.030365      7.146848
  C      -0.304743     -5.314758      7.392729
  C       1.065600     -5.566085      7.433087
  C       1.980422     -4.525722      7.219627
  S       3.736263     -4.726944      7.321950
  C       3.988987     -6.437189      6.910202
  C       4.771801     -7.223464      7.764371
  C       5.073260     -8.542710      7.414630
  C       4.579521     -9.085540      6.227350
  C       3.791147     -8.299310      5.379455
  C       3.505324     -6.976261      5.709196
  C       1.489641     -3.233904      6.971860
  C       0.116794     -2.999304      6.945140
  H      -4.524775     -1.077714      2.469896
  H      -3.776029     -0.222811      1.096827
  H      -4.775753     -1.664955      0.814947
  H      -2.390726     -2.194927      0.581094
  H      -2.052945     -1.246555      3.461672
  H      -1.478171     -0.420626      1.996613
  H      -0.867318     -3.144637      4.375845
  H       1.110376     -4.631090      4.368127
  H       5.654039     -5.928838      3.546044
  H       7.392679     -4.852686      4.941488
  H       7.126799     -2.482081      5.678051
  H       5.101914     -1.201126      4.986447
  H       3.368297     -2.263845      3.576234
  H       2.303409     -3.016176      0.555449
  H       0.309857     -1.529442      0.561554
  H      -8.852333     -3.892635      5.069309
  H      -7.614852     -5.087525      5.519287
  H      -8.545259     -5.282889      4.012527
  H      -6.657790     -2.951376      4.669498
  H      -6.859642     -2.130570      2.481799
  H      -8.487265     -2.343615      3.152626
  H      -6.102858     -3.346579      0.555298
  H      -6.609823     -4.812818     -1.379021
  H     -11.399209     -7.238272     -3.132285
  H     -12.904329     -9.102042     -2.458329
  H     -12.373148    -10.469708     -0.443638
  H     -10.311374     -9.987905      0.871382
  H      -8.779339     -8.162769      0.164961
  H     -10.496325     -5.646248      0.296083
  H      -9.972866     -4.203039      2.227072
  H      -5.351623     -5.329520      6.693869
  H      -5.052715     -3.579141      6.706367
  H      -4.758423     -4.536899      8.175261
  H      -2.950915     -5.761508      7.138266
  H      -2.591402     -3.483421      8.204655
  H      -2.471032     -2.800985      6.581726
  H      -0.983314     -6.147755      7.585911
  H       1.426067     -6.574564      7.637348
  H       5.140332     -6.800238      8.700012
  H       5.688373     -9.149133      8.081471
  H       4.810619    -10.117607      5.959312
  H       3.414768     -8.712278      4.441523
  H       2.926401     -6.353737      5.025716
  H       2.188963     -2.417042      6.784073
  H      -0.242587     -1.986465      6.745072
  N      -4.212662     -2.396802      4.575389
  N      -4.516879     -1.275405      5.191082
  H      -4.329527     -1.249831      6.196487
  H      -4.288423     -0.412548      4.691447
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.109668093729
  N      -3.050424     -3.456218      2.086308
  C      -2.702705     -4.468238      1.086677
  C      -2.580439     -5.821504      1.749979
  N      -3.676389     -5.982500      2.734456
  C      -4.983987     -6.264286      2.089939
  C      -6.103854     -5.827375      3.012880
  N      -5.830002     -4.481298      3.536117
  Mo     -3.955284     -3.951075      3.774727
  N      -3.110474     -5.045563      5.191474
  C      -2.448421     -6.295899      4.801615
  C      -3.317222     -6.986921      3.765893
  H      -2.323958     -6.954545      5.673648
  H      -1.435090     -6.100363      4.409795
  H      -4.244332     -7.328884      4.244429
  H      -2.819335     -7.855154      3.301829
  H      -7.045887     -5.841021      2.445922
  H      -6.222322     -6.541314      3.849283
  H      -5.033575     -5.677050      1.163805
  H      -5.064592     -7.332818      1.828529
  H      -1.736511     -4.217411      0.618801
  H      -3.456443     -4.479157      0.275316
  H      -1.631965     -5.864963      2.302565
  H      -2.593421     -6.644895      1.016362
  C      -4.038041     -1.209256      1.490289
  C      -2.789522     -2.079471      1.599174
  C      -1.679063     -1.405900      2.434507
  C      -0.426426     -2.237695      2.463729
  C      -0.180999     -3.118402      3.524806
  C       0.929080     -3.960582      3.523299
  C       1.826873     -3.927592      2.448857
  S       3.239537     -5.009802      2.423903
  C       4.402435     -4.158266      3.470609
  C       5.539755     -4.881687      3.860309
  C       6.511236     -4.273637      4.653279
  C       6.359066     -2.948460      5.069901
  C       5.224215     -2.234374      4.682105
  C       4.245732     -2.829548      3.883640
  C       1.598434     -3.046205      1.383632
  C       0.479862     -2.211894      1.394461
  C      -8.061209     -4.551371      4.670730
  C      -7.014567     -3.701962      3.947064
  C      -7.609239     -2.885109      2.762879
  C      -7.986264     -3.689714      1.550463
  C      -7.073709     -3.856114      0.499187
  C      -7.356478     -4.681055     -0.587589
  C      -8.588121     -5.348776     -0.661759
  S      -8.907324     -6.321566     -2.109637
  C     -10.007979     -7.588908     -1.520428
  C     -11.169461     -7.858845     -2.254594
  C     -12.010292     -8.904707     -1.865293
  C     -11.708953     -9.666641     -0.735545
  C     -10.552078     -9.389444      0.000939
  C      -9.695161     -8.364190     -0.394090
  C      -9.530728     -5.157115      0.359750
  C      -9.225802     -4.342242      1.447713
  C      -4.683516     -4.543031      7.073188
  C      -3.237362     -4.812745      6.650537
  C      -2.289941     -3.717516      7.163795
  C      -0.810047     -4.032414      7.146187
  C      -0.305110     -5.317683      7.392298
  C       1.064751     -5.570946      7.435565
  C       1.981466     -4.531773      7.224810
  S       3.736729     -4.735875      7.330116
  C       3.988172     -6.445063      6.913572
  C       4.771067     -7.233732      7.765504
  C       5.072199     -8.552098      7.412291
  C       4.577976     -9.091860      6.223804
  C       3.789406     -8.303341      5.378253
  C       3.503937     -6.981081      5.711418
  C       1.493096     -3.239091      6.976909
  C       0.120656     -3.002504      6.947429
  H      -4.522854     -1.074616      2.465740
  H      -3.772841     -0.218781      1.093971
  H      -4.772767     -1.660349      0.810137
  H      -2.388110     -2.191216      0.577514
  H      -2.051264     -1.243464      3.458294
  H      -1.475652     -0.417657      1.993576
  H      -0.867225     -3.142537      4.372554
  H       1.111059     -4.628154      4.366561
  H       5.656557     -5.922291      3.552045
  H       7.389586     -4.846829      4.955039
  H       7.118217     -2.478228      5.696083
  H       5.093642     -1.198559      5.001316
  H       3.365611     -2.260599      3.583678
  H       2.308207     -3.010937      0.556052
  H       0.313896     -1.525233      0.560362
  H      -8.848476     -3.895908      5.068110
  H      -7.609264     -5.089815      5.515907
  H      -8.541594     -5.285470      4.010378
  H      -6.655367     -2.952635      4.665914
  H      -6.860336     -2.131605      2.477928
  H      -8.486482     -2.344295      3.152374
  H      -6.108760     -3.347848      0.549170
  H      -6.621223     -4.813450     -1.384148
  H     -11.413376     -7.246094     -3.123708
  H     -12.912228     -9.112538     -2.443186
  H     -12.372416    -10.476137     -0.428051
  H     -10.308365     -9.987544      0.880865
  H      -8.782611     -8.159694      0.167867
  H     -10.503637     -5.645951      0.300882
  H      -9.974848     -4.202927      2.230547
  H      -5.350387     -5.326260      6.687867
  H      -5.049878     -3.576171      6.700720
  H      -4.757440     -4.534348      8.169750
  H      -2.950494     -5.760641      7.133538
  H      -2.590339     -3.482362      8.200635
  H      -2.466276     -2.800723      6.577708
  H      -0.985228     -6.149889      7.583250
  H       1.423413     -6.580087      7.639808
  H       5.140023     -6.813019      8.702112
  H       5.687411     -9.160290      8.077422
  H       4.808788    -10.123274      5.953058
  H       3.412651     -8.713800      4.439377
  H       2.925093     -6.356784      5.029527
  H       2.193990     -2.423161      6.791077
  H      -0.236822     -1.989015      6.747270
  N      -4.211809     -2.395583      4.571264
  N      -4.516519     -1.274336      5.187088
  H      -4.329265     -1.249015      6.192509
  H      -4.287658     -0.411420      4.687747
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.109669649339
  N      -3.051312     -3.456588      2.086186
  C      -2.702951     -4.469342      1.087550
  C      -2.580337     -5.821994      1.752028
  N      -3.676327     -5.982534      2.736463
  C      -4.983652     -6.265426      2.091984
  C      -6.103870     -5.828459      3.014439
  N      -5.830522     -4.482139      3.537136
  Mo     -3.956175     -3.950293      3.774962
  N      -3.110773     -5.043151      5.192721
  C      -2.448473     -6.293686      4.804011
  C      -3.316987     -6.985842      3.768857
  H      -2.324119     -6.951550      5.676651
  H      -1.435106     -6.098367      4.412205
  H      -4.244044     -7.327596      4.247633
  H      -2.818787     -7.854380      3.305689
  H      -7.045733     -5.842534      2.447199
  H      -6.222411     -6.542045      3.851127
  H      -5.033371     -5.678886      1.165422
  H      -5.063666     -7.334195      1.831350
  H      -1.736675     -4.218552      0.619827
  H      -3.456425     -4.481215      0.275959
  H      -1.631897     -5.864768      2.304708
  H      -2.593046     -6.645947      1.019032
  C      -4.038482     -1.209779      1.488773
  C      -2.790167     -2.080217      1.598167
  C      -1.679483     -1.406428      2.433074
  C      -0.427080     -2.238580      2.462890
  C      -0.181405     -3.118004      3.524974
  C       0.928626     -3.960278      3.524159
  C       1.825999     -3.928877      2.449301
  S       3.238497     -5.011306      2.425115
  C       4.400746     -4.160222      3.472928
  C       5.535979     -4.885040      3.866102
  C       6.506918     -4.277449      4.660100
  C       6.356226     -2.951366      5.074344
  C       5.223378     -2.235919      4.683206
  C       4.245473     -2.830619      3.883680
  C       1.597224     -3.048851      1.383026
  C       0.478815     -2.214307      1.393263
  C      -8.062004     -4.552769      4.671086
  C      -7.015300     -3.703028      3.947923
  C      -7.609624     -2.885913      2.763748
  C      -7.986101     -3.690277      1.551011
  C      -7.073211     -3.856147      0.499952
  C      -7.355486     -4.680843     -0.587139
  C      -8.586964     -5.348779     -0.661864
  S      -8.905745     -6.321046     -2.110202
  C     -10.006218     -7.588859     -1.521647
  C     -11.167160     -7.859239     -2.256492
  C     -12.007775     -8.905474     -1.867739
  C     -11.706778     -9.667350     -0.737867
  C     -10.550441     -9.389712     -0.000703
  C      -9.693725     -8.364080     -0.395179
  C      -9.529920     -5.157619      0.359422
  C      -9.225476     -4.343035      1.447728
  C      -4.683067     -4.538007      7.074399
  C      -3.237202     -4.808903      6.651557
  C      -2.288931     -3.713857      7.163623
  C      -0.809337     -4.030318      7.147188
  C      -0.305897     -5.316036      7.394189
  C       1.063636     -5.570619      7.438581
  C       1.981515     -4.532432      7.227963
  S       3.736376     -4.738474      7.335697
  C       3.987738     -6.445926      6.912558
  C       4.776717     -7.235402      7.758185
  C       5.078938     -8.552047      7.399626
  C       4.579728     -9.089592      6.212211
  C       3.785014     -8.300361      5.373112
  C       3.498419     -6.979680      5.711463
  C       1.494690     -3.239415      6.979096
  C       0.122487     -3.001431      6.948635
  H      -4.523318     -1.074604      2.464127
  H      -3.773055     -0.219547      1.092007
  H      -4.773276     -1.661029      0.808807
  H      -2.388853     -2.192693      0.576548
  H      -2.051647     -1.243239      3.456739
  H      -1.475723     -0.418521      1.991552
  H      -0.867399     -3.141265      4.373030
  H       1.110802     -4.626689      4.368309
  H       5.651524     -5.926349      3.559758
  H       7.383617     -4.851727      4.964573
  H       7.114924     -2.481472      5.701326
  H       5.093961     -1.199408      5.000621
  H       3.366934     -2.260648      3.581063
  H       2.306651     -3.014751      0.555102
  H       0.312640     -1.528696      0.558346
  H      -8.849493     -3.897513      5.068366
  H      -7.610164     -5.091229      5.516308
  H      -8.542067     -5.286866      4.010499
  H      -6.656450     -2.953854      4.667106
  H      -6.860614     -2.132327      2.479312
  H      -8.487055     -2.345263      3.153040
  H      -6.108415     -3.347629      0.550368
  H      -6.620009     -4.812828     -1.383558
  H     -11.410839     -7.246543     -3.125710
  H     -12.909292     -9.113634     -2.446162
  H     -12.370089    -10.477131     -0.430802
  H     -10.306988     -9.987758      0.879329
  H      -8.781595     -8.159239      0.167329
  H     -10.502732     -5.646590      0.300071
  H      -9.974780     -4.204069      2.230376
  H      -5.350509     -5.321225      6.690044
  H      -5.049025     -3.571330      6.701105
  H      -4.756635     -4.528242      8.170973
  H      -2.950804     -5.756572      7.135285
  H      -2.589404     -3.476834      8.200007
  H      -2.464038     -2.797763      6.576063
  H      -0.986978     -6.147471      7.585012
  H       1.421206     -6.579993      7.643654
  H       5.149593     -6.816675      8.694136
  H       5.698880     -9.160731      8.059895
  H       4.811318    -10.119737      5.937355
  H       3.404220     -8.708891      4.435023
  H       2.914805     -6.354853      5.034166
  H       2.196629     -2.424423      6.793169
  H      -0.233828     -1.987685      6.747726
  N      -4.212992     -2.394197      4.570172
  N      -4.517457     -1.272214      5.184914
  H      -4.329729     -1.245987      6.190233
  H      -4.287957     -0.409938      4.684740
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.109671806216
  N      -3.054435     -3.456308      2.085356
  C      -2.704587     -4.469839      1.088001
  C      -2.580742     -5.821665      1.753986
  N      -3.676553     -5.982316      2.738526
  C      -4.983417     -6.267462      2.094252
  C      -6.104336     -5.831384      3.016241
  N      -5.832173     -4.484995      3.539032
  Mo     -3.958724     -3.948983      3.774808
  N      -3.111648     -5.039359      5.193807
  C      -2.448272     -6.289715      4.806463
  C      -3.316152     -6.983913      3.772166
  H      -2.323533     -6.946524      5.679858
  H      -1.435019     -6.094063      4.414497
  H      -4.242827     -7.326035      4.251405
  H      -2.816973     -7.852509      3.310155
  H      -7.045863     -5.845970      2.448432
  H      -6.222893     -6.545027      3.852869
  H      -5.033811     -5.681672      1.167257
  H      -5.061974     -7.336540      1.834417
  H      -1.738260     -4.218583      0.620658
  H      -3.457608     -4.483338      0.276035
  H      -1.632201     -5.863070      2.306595
  H      -2.592767     -6.646266      1.021691
  C      -4.039813     -1.208870      1.487157
  C      -2.792242     -2.080322      1.596915
  C      -1.681117     -1.407403      2.432005
  C      -0.429726     -2.241113      2.463038
  C      -0.184563     -3.118975      3.526541
  C       0.924791     -3.962106      3.526968
  C       1.821962     -3.933540      2.451902
  S       3.233093     -5.017745      2.428991
  C       4.396221     -4.167358      3.476400
  C       5.529135     -4.894196      3.872492
  C       6.500978     -4.287159      4.665805
  C       6.353407     -2.959652      5.076572
  C       5.222767     -2.242199      4.682681
  C       4.244019     -2.836306      3.883733
  C       1.593651     -3.055205      1.384126
  C       0.476006     -2.219587      1.393211
  C      -8.064748     -4.557354      4.670914
  C      -7.017487     -3.706602      3.949756
  C      -7.610434     -2.888020      2.765915
  C      -7.985944     -3.691244      1.552141
  C      -7.071971     -3.856882      0.502004
  C      -7.353576     -4.680630     -0.586016
  C      -8.585391     -5.347669     -0.662587
  S      -8.903670     -6.318625     -2.111970
  C     -10.004277     -7.586995     -1.524850
  C     -11.163745     -7.858334     -2.261678
  C     -12.004385     -8.904989     -1.874124
  C     -11.704943     -9.666356     -0.743495
  C     -10.550097     -9.387750     -0.004362
  C      -9.693319     -8.361692     -0.397600
  C      -9.529386     -5.156699      0.357808
  C      -9.225624     -4.343175      1.447071
  C      -4.682457     -4.530623      7.075881
  C      -3.237083     -4.803014      6.652326
  C      -2.287548     -3.707906      7.162027
  C      -0.808332     -4.026755      7.148385
  C      -0.307130     -5.312720      7.399274
  C       1.061918     -5.568975      7.446798
  C       1.981524     -4.532503      7.234801
  S       3.735684     -4.740961      7.349268
  C       3.989587     -6.445011      6.915224
  C       4.792383     -7.233089      7.749279
  C       5.099417     -8.546147      7.382009
  C       4.591345     -9.082192      6.197653
  C       3.782743     -8.294560      5.370429
  C       3.491206     -6.977178      5.717186
  C       1.497028     -3.239603      6.981549
  C       0.125129     -2.999687      6.948628
  H      -4.524965     -1.073705      2.462353
  H      -3.773441     -0.218713      1.090860
  H      -4.774696     -1.659297      0.806738
  H      -2.390892     -2.193365      0.575375
  H      -2.053676     -1.243199      3.455359
  H      -1.475783     -0.420004      1.990072
  H      -0.870417     -3.141014      4.374736
  H       1.106356     -4.627076      4.372352
  H       5.642108     -5.936583      3.568918
  H       7.375766     -4.863071      4.972678
  H       7.112772     -2.490159      5.703046
  H       5.095851     -1.204569      4.997433
  H       3.367296     -2.264802      3.578759
  H       2.302836     -3.023213      0.555911
  H       0.310282     -1.535279      0.557134
  H      -8.852642     -3.902606      5.068224
  H      -7.613504     -5.096540      5.516007
  H      -8.544148     -5.290859      4.009193
  H      -6.659588     -2.958328      4.670359
  H      -6.860658     -2.134586      2.483054
  H      -8.488040     -2.347393      3.154813
  H      -6.106898     -3.349023      0.553993
  H      -6.617333     -4.812570     -1.381734
  H     -11.406301     -7.246044     -3.131501
  H     -12.904743     -9.113858     -2.454097
  H     -12.368307    -10.476445     -0.437368
  H     -10.307833     -9.985361      0.876295
  H      -8.782363     -8.156123      0.166532
  H     -10.502434     -5.645011      0.296928
  H      -9.975654     -4.204275      2.229034
  H      -5.350763     -5.313995      6.693300
  H      -5.048131     -3.564348      6.701349
  H      -4.755087     -4.519143      8.172493
  H      -2.951075     -5.750252      7.137138
  H      -2.588372     -3.466837      8.197365
  H      -2.460495     -2.793555      6.571110
  H      -0.989658     -6.142701      7.591183
  H       1.417916     -6.578189      7.655524
  H       5.172321     -6.816132      8.683204
  H       5.730059     -9.153421      8.033389
  H       4.826546    -10.109709      5.916143
  H       3.394681     -8.701431      4.434594
  H       2.896880     -6.353617      5.048194
  H       2.200670     -2.426431      6.794173
  H      -0.229467     -1.985994      6.744466
  N      -4.216221     -2.392179      4.568383
  N      -4.520223     -1.269248      5.181909
  H      -4.331235     -1.241979      6.187000
  H      -4.289519     -0.407827      4.680748
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.109673069076
  N      -3.056627     -3.455373      2.085642
  C      -2.706290     -4.469151      1.088679
  C      -2.581553     -5.820604      1.755267
  N      -3.677122     -5.981481      2.740007
  C      -4.983814     -6.267783      2.095952
  C      -6.105028     -5.832185      3.017819
  N      -5.833423     -4.485790      3.540699
  Mo     -3.960476     -3.947690      3.775393
  N      -3.112329     -5.036843      5.194729
  C      -2.448298     -6.287003      4.807930
  C      -3.315912     -6.982279      3.774112
  H      -2.323157     -6.943305      5.681649
  H      -1.435182     -6.091050      4.415750
  H      -4.242262     -7.324845      4.253660
  H      -2.816157     -7.850764      3.312507
  H      -7.046431     -5.847018      2.449774
  H      -6.223541     -6.545906      3.854386
  H      -5.034646     -5.682343      1.168761
  H      -5.061645     -7.337007      1.836476
  H      -1.740110     -4.217561      0.621235
  H      -3.459350     -4.483422      0.276772
  H      -1.632864     -5.861204      2.307688
  H      -2.593235     -6.645500      1.023290
  C      -4.040793     -1.207308      1.487671
  C      -2.793740     -2.079496      1.597288
  C      -1.682130     -1.407496      2.432517
  C      -0.431451     -2.242314      2.463605
  C      -0.186681     -3.120042      3.527320
  C       0.921989     -3.964085      3.527679
  C       1.818803     -3.936751      2.452293
  S       3.228865     -5.022350      2.429144
  C       4.393211     -4.172784      3.475855
  C       5.525835     -4.900442      3.871282
  C       6.498761     -4.294007      4.663710
  C       6.352585     -2.966275      5.074258
  C       5.222228     -2.248001      4.681054
  C       4.242376     -2.841513      3.883004
  C       1.590874     -3.058575      1.384301
  C       0.473969     -2.221969      1.393490
  C      -8.066820     -4.558661      4.671152
  C      -7.018980     -3.707608      3.951194
  C      -7.610781     -2.888409      2.767263
  C      -7.985063     -3.691299      1.552907
  C      -7.069843     -3.857189      0.503903
  C      -7.350464     -4.680716     -0.584563
  C      -8.582447     -5.347224     -0.662697
  S      -8.899623     -6.317854     -2.112568
  C      -9.999934     -7.586898     -1.526371
  C     -11.158816     -7.858533     -2.264027
  C     -11.999230     -8.905690     -1.877351
  C     -11.700174     -9.667296     -0.746775
  C     -10.545915     -9.388406     -0.006837
  C      -9.689344     -8.361834     -0.399188
  C      -9.527618     -5.156025      0.356582
  C      -9.224850     -4.342800      1.446324
  C      -4.682901     -4.526976      7.076820
  C      -3.237659     -4.799862      6.653138
  C      -2.287701     -3.704782      7.162196
  C      -0.808657     -4.024626      7.149664
  C      -0.308428     -5.310604      7.402635
  C       1.060409     -5.567634      7.451163
  C       1.980749     -4.532046      7.237889
  S       3.734614     -4.741566      7.354807
  C       3.989534     -6.444147      6.916118
  C       4.799156     -7.231195      7.744623
  C       5.108212     -8.542691      7.373624
  C       4.595437     -9.078509      6.191176
  C       3.780020     -8.291990      5.369634
  C       3.486373     -6.976039      5.719977
  C       1.497259     -3.239269      6.982383
  C       0.125501     -2.998466      6.948703
  H      -4.526132     -1.072444      2.462806
  H      -3.773744     -0.217080      1.092010
  H      -4.775758     -1.656927      0.806799
  H      -2.392502     -2.192657      0.575722
  H      -2.054692     -1.243127      3.455844
  H      -1.475887     -0.420234      1.990711
  H      -0.872191     -3.141409      4.375807
  H       1.103231     -4.628827      4.373331
  H       5.637702     -5.942996      3.567898
  H       7.373256     -4.870601      4.970129
  H       7.112797     -2.497241      5.700046
  H       5.096387     -1.210199      4.995675
  H       3.365885     -2.269355      3.578572
  H       2.299771     -3.027519      0.555806
  H       0.308558     -1.537809      0.557230
  H      -8.854922     -3.904017      5.068218
  H      -7.616179     -5.098204      5.516344
  H      -8.545842     -5.291852      4.008814
  H      -6.661624     -2.959779      4.672533
  H      -6.860561     -2.135011      2.485471
  H      -8.488713     -2.347837      3.155497
  H      -6.104614     -3.349740      0.557206
  H      -6.613324     -4.812897     -1.379409
  H     -11.401122     -7.246072     -3.133799
  H     -12.899131     -9.114759     -2.457963
  H     -12.363375    -10.477772     -0.441322
  H     -10.303928     -9.986186      0.873783
  H      -8.778844     -8.156061      0.165606
  H     -10.500775     -5.643957      0.294413
  H      -9.975727     -4.203691      2.227437
  H      -5.351505     -5.310322      6.694686
  H      -5.048439     -3.560766      6.702013
  H      -4.755274     -4.515087      8.173441
  H      -2.951897     -5.747014      7.138253
  H      -2.588771     -3.462266      8.197120
  H      -2.459747     -2.791037      6.570074
  H      -0.991571     -6.139838      7.595582
  H       1.415739     -6.576694      7.661766
  H       5.182850     -6.814690      8.677222
  H       5.744132     -9.149042      8.020726
  H       4.832167    -10.104883      5.906824
  H       3.388176     -8.698439      4.435193
  H       2.886879     -6.353282      5.054905
  H       2.201632     -2.426998      6.793884
  H      -0.228367     -1.984860      6.742908
  N      -4.218281     -2.390548      4.568310
  N      -4.521910     -1.267221      5.181387
  H      -4.332278     -1.239522      6.186357
  H      -4.290805     -0.406140      4.679799
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.109674784455
  N      -3.059579     -3.452908      2.086185
  C      -2.708888     -4.466524      1.089125
  C      -2.582079     -5.817655      1.755977
  N      -3.676929     -5.979641      2.741332
  C      -4.983512     -6.267737      2.097918
  C      -6.104953     -5.833167      3.020011
  N      -5.834366     -4.486707      3.543023
  Mo     -3.962172     -3.945655      3.776402
  N      -3.112344     -5.033683      5.195547
  C      -2.446752     -6.283000      4.808749
  C      -3.313870     -6.979741      3.775453
  H      -2.320270     -6.938913      5.682554
  H      -1.434104     -6.085784      4.415985
  H      -4.239481     -7.323706      4.255439
  H      -2.812985     -7.847539      3.313786
  H      -7.046370     -5.848640      2.451973
  H      -6.222877     -6.547089      3.856493
  H      -5.035376     -5.682653      1.170569
  H      -5.060175     -7.337126      1.838781
  H      -1.743343     -4.214007      0.620914
  H      -3.462573     -4.481816      0.277830
  H      -1.633002     -5.856800      2.307859
  H      -2.593101     -6.642758      1.024221
  C      -4.042385     -1.203832      1.489652
  C      -2.795927     -2.076934      1.598517
  C      -1.683543     -1.406368      2.433939
  C      -0.433868     -2.242748      2.464771
  C      -0.190111     -3.121207      3.528130
  C       0.917438     -3.966715      3.528026
  C       1.814036     -3.940377      2.452470
  S       3.222268     -5.028360      2.428620
  C       4.389301     -4.179788      3.473115
  C       5.521732     -4.908628      3.866931
  C       6.496669     -4.303065      4.657530
  C       6.352766     -2.974988      5.067802
  C       5.222650     -2.255508      4.676142
  C       4.240751     -2.848174      3.879966
  C       1.587139     -3.061500      1.384819
  C       0.471444     -2.223289      1.394526
  C      -8.068893     -4.560804      4.671533
  C      -7.020438     -3.709117      3.953240
  C      -7.610938     -2.889106      2.769282
  C      -7.983684     -3.691468      1.554130
  C      -7.067014     -3.857387      0.506401
  C      -7.346454     -4.680474     -0.582732
  C      -8.578571     -5.346480     -0.662767
  S      -8.894334     -6.316670     -2.113273
  C      -9.993942     -7.586790     -1.528134
  C     -11.151710     -7.859608     -2.267129
  C     -11.991549     -8.907562     -1.881384
  C     -11.693077     -9.668820     -0.750413
  C     -10.539956     -9.388754     -0.009157
  C      -9.683921     -8.361367     -0.400557
  C      -9.525091     -5.155301      0.355282
  C      -9.223538     -4.342553      1.445691
  C      -4.683815     -4.524520      7.077331
  C      -3.238428     -4.797180      6.653988
  C      -2.288587     -3.702184      7.163581
  C      -0.809618     -4.022425      7.151475
  C      -0.309836     -5.307996      7.407558
  C       1.058898     -5.565495      7.455919
  C       1.979550     -4.530874      7.239162
  S       3.733348     -4.740915      7.356122
  C       3.988832     -6.443008      6.916236
  C       4.804346     -7.227891      7.741100
  C       5.114737     -8.538735      7.369069
  C       4.597561     -9.076272      6.189298
  C       3.776315     -8.291975      5.371494
  C       3.481203     -6.976597      5.722778
  C       1.496524     -3.238547      6.980674
  C       0.124827     -2.997176      6.947374
  H      -4.527828     -1.069751      2.464830
  H      -3.774570     -0.213337      1.095174
  H      -4.777531     -1.652179      0.808123
  H      -2.394985     -2.189812      0.576811
  H      -2.055992     -1.241907      3.457303
  H      -1.476145     -0.419235      1.992398
  H      -0.875366     -3.141893      4.376795
  H       1.098004     -4.631830      4.373512
  H       5.631848     -5.951430      3.563783
  H       7.370926     -4.880636      4.962787
  H       7.114560     -2.506626      5.692170
  H       5.098552     -1.217436      4.990561
  H       3.364454     -2.275029      3.576818
  H       2.295880     -3.031244      0.556159
  H       0.306838     -1.538597      0.558539
  H      -8.857370     -3.906453      5.068338
  H      -7.619007     -5.100867      5.516799
  H      -8.547329     -5.293571      4.008302
  H      -6.663925     -2.961864      4.675602
  H      -6.860292     -2.135611      2.488861
  H      -8.489325     -2.348756      3.156782
  H      -6.101622     -3.350384      0.561331
  H      -6.608275     -4.812736     -1.376600
  H     -11.393628     -7.247421     -3.137204
  H     -12.890573     -9.117528     -2.463032
  H     -12.355845    -10.479919     -0.445673
  H     -10.298397     -9.986230      0.871788
  H      -8.774298     -8.154685      0.165316
  H     -10.498307     -5.642916      0.291571
  H      -9.975380     -4.203399      2.225867
  H      -5.352356     -5.307618      6.694569
  H      -5.049276     -3.558087      6.703063
  H      -4.756422     -4.513303      8.173944
  H      -2.952863     -5.744517      7.138851
  H      -2.590022     -3.459489      8.198354
  H      -2.460246     -2.788505      6.571241
  H      -0.993258     -6.136367      7.603228
  H       1.413964     -6.574098      7.669168
  H       5.191628     -6.810225      8.671707
  H       5.755210     -9.143320      8.013330
  H       4.835316    -10.102201      5.904207
  H       3.380920     -8.699603      4.439067
  H       2.877161     -6.355530      5.060297
  H       2.201246     -2.427179      6.789607
  H      -0.228751     -1.983948      6.739257
  N      -4.220873     -2.388435      4.569162
  N      -4.524435     -1.265201      5.182424
  H      -4.334520     -1.237557      6.187345
  H      -4.293508     -0.404020      4.680922
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.109677299583
  N      -3.062265     -3.449387      2.087791
  C      -2.711187     -4.462586      1.090380
  C      -2.581436     -5.813346      1.757386
  N      -3.675387     -5.976992      2.743485
  C      -4.981757     -6.267497      2.100759
  C      -6.103618     -5.834107      3.022950
  N      -5.834617     -4.487319      3.545735
  Mo     -3.963453     -3.942990      3.778343
  N      -3.111657     -5.029589      5.197140
  C      -2.443652     -6.277584      4.810281
  C      -3.309857     -6.976298      3.777485
  H      -2.315240     -6.933014      5.684139
  H      -1.431671     -6.078374      4.416822
  H      -4.234483     -7.322403      4.257857
  H      -2.807284     -7.843013      3.315608
  H      -7.045052     -5.850805      2.454934
  H      -6.220620     -6.548053      3.859556
  H      -5.034847     -5.683010      1.173125
  H      -5.056850     -7.337133      1.842192
  H      -1.746650     -4.208658      0.620919
  H      -3.465902     -4.479221      0.280073
  H      -1.631889     -5.850427      2.308625
  H      -2.591412     -6.638710      1.025914
  C      -4.043938     -1.199129      1.493657
  C      -2.798045     -2.073151      1.601113
  C      -1.684522     -1.404315      2.436485
  C      -0.435894     -2.242330      2.466068
  C      -0.193070     -3.122464      3.528266
  C       0.913109     -3.969795      3.526589
  C       1.809063     -3.943844      2.450495
  S       3.215245     -5.034496      2.424694
  C       4.385321     -4.187835      3.467294
  C       5.517250     -4.918476      3.859257
  C       6.494322     -4.314545      4.648446
  C       6.353176     -2.986256      5.059053
  C       5.223643     -2.264962      4.669133
  C       4.239549     -2.856045      3.874478
  C       1.583120     -3.063265      1.384032
  C       0.468927     -2.223108      1.395376
  C      -8.070403     -4.563115      4.672150
  C      -7.021502     -3.710633      3.955490
  C      -7.610818     -2.890136      2.771363
  C      -7.981615     -3.692252      1.555485
  C      -7.063213     -3.858244      0.509285
  C      -7.341115     -4.681080     -0.580457
  C      -8.573268     -5.346743     -0.662601
  S      -8.887195     -6.316580     -2.113764
  C      -9.986269     -7.587742     -1.529943
  C     -11.143061     -7.861260     -2.270238
  C     -11.982475     -8.909986     -1.885696
  C     -11.684593     -9.671363     -0.754644
  C     -10.532463     -9.390620     -0.012120
  C      -9.676819     -8.362440     -0.402302
  C      -9.521405     -5.155522      0.353941
  C      -9.221420     -4.343080      1.444980
  C      -4.685595     -4.522596      7.077797
  C      -3.239698     -4.794414      6.655664
  C      -2.290624     -3.699595      7.167206
  C      -0.811665     -4.019596      7.154584
  C      -0.311856     -5.304477      7.414017
  C       1.056860     -5.562252      7.460755
  C       1.977444     -4.528613      7.239135
  S       3.731358     -4.738740      7.353704
  C       3.986257     -6.441105      6.914664
  C       4.805593     -7.224274      7.737411
  C       5.115725     -8.535270      7.365808
  C       4.594593     -9.074719      6.188627
  C       3.769649     -8.292131      5.372962
  C       3.474704     -6.976577      5.723772
  C       1.494391     -3.236885      6.977671
  C       0.122705     -2.995200      6.945938
  H      -4.529377     -1.066248      2.468975
  H      -3.775417     -0.208188      1.100764
  H      -4.779331     -1.645910      0.811349
  H      -2.397777     -2.185447      0.579089
  H      -2.056388     -1.240211      3.460136
  H      -1.476211     -0.417133      1.995505
  H      -0.877657     -3.142555      4.377464
  H       1.093238     -4.636034      4.371317
  H       5.625278     -5.961426      3.555885
  H       7.368111     -4.893558      4.952304
  H       7.116655     -2.519190      5.682327
  H       5.101592     -1.226732      4.983823
  H       3.363689     -2.281395      3.572895
  H       2.291423     -3.033370      0.554985
  H       0.305017     -1.537136      0.560303
  H      -8.859422     -3.909193      5.068588
  H      -7.621227     -5.103543      5.517561
  H      -8.548090     -5.295615      4.008086
  H      -6.666030     -2.963803      4.678805
  H      -6.860001     -2.136307      2.492291
  H      -8.489884     -2.350239      3.157952
  H      -6.097717     -3.351595      0.566020
  H      -6.601690     -4.813419     -1.373150
  H     -11.384578     -7.248985     -3.140363
  H     -12.880735     -9.120465     -2.468337
  H     -12.347046    -10.483060     -0.450818
  H     -10.291338     -9.988157      0.868902
  H      -8.767958     -8.155222      0.164597
  H     -10.494624     -5.642897      0.288495
  H      -9.974449     -4.203831      2.223993
  H      -5.353630     -5.305163      6.693080
  H      -5.050888     -3.555608      6.704840
  H      -4.759264     -4.513183      8.174358
  H      -2.954466     -5.742169      7.139892
  H      -2.592562     -3.458498      8.202204
  H      -2.462511     -2.785179      6.576061
  H      -0.995262     -6.131956      7.613566
  H       1.412010     -6.570250      7.676644
  H       5.196068     -6.805164      8.666031
  H       5.759133     -9.138549      8.008369
  H       4.832153    -10.100796      5.903915
  H       3.371193     -8.701173      4.442463
  H       2.867892     -6.356682      5.062739
  H       2.199051     -2.426296      6.783094
  H      -0.230969     -1.982490      6.735509
  N      -4.223776     -2.385802      4.571060
  N      -4.527584     -1.262912      5.184686
  H      -4.337731     -1.235373      6.189605
  H      -4.297591     -0.401391      4.683374
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.109678470043
  N      -3.064696     -3.444339      2.089555
  C      -2.713419     -4.456776      1.091398
  C      -2.580114     -5.807283      1.758159
  N      -3.672858     -5.973134      2.745273
  C      -4.979106     -6.266231      2.103508
  C      -6.101241     -5.834195      3.026030
  N      -5.834093     -4.486930      3.548377
  Mo     -3.963976     -3.939468      3.780564
  N      -3.110324     -5.025135      5.198666
  C      -2.439227     -6.271252      4.811091
  C      -3.304362     -6.971953      3.778696
  H      -2.308091     -6.926408      5.684703
  H      -1.428206     -6.069204      4.416663
  H      -4.227818     -7.320724      4.259425
  H      -2.799861     -7.837200      3.316165
  H      -7.042841     -5.852473      2.458310
  H      -6.216851     -6.548097      3.862887
  H      -5.033728     -5.682374      1.175594
  H      -5.052500     -7.336119      1.845546
  H      -1.750225     -4.201073      0.620217
  H      -3.469576     -4.474785      0.282460
  H      -1.629966     -5.842088      2.308538
  H      -2.588963     -6.632775      1.026832
  C      -4.045664     -1.192843      1.498734
  C      -2.800217     -2.067700      1.604119
  C      -1.685243     -1.400624      2.439059
  C      -0.437590     -2.240187      2.466784
  C      -0.195692     -3.122657      3.527267
  C       0.909129     -3.971746      3.523505
  C       1.804472     -3.945461      2.446924
  S       3.208611     -5.038756      2.418743
  C       4.381837     -4.194402      3.459663
  C       5.512521     -4.927462      3.850738
  C       6.491650     -4.325515      4.638893
  C       6.353879     -2.996791      5.049287
  C       5.225657     -2.273065      4.660144
  C       4.239514     -2.862182      3.866571
  C       1.579471     -3.062559      1.382174
  C       0.466757     -2.220486      1.395670
  C      -8.070921     -4.565103      4.672963
  C      -7.021996     -3.711515      3.957726
  C      -7.610720     -2.890841      2.773512
  C      -7.979542     -3.692867      1.556998
  C      -7.059717     -3.858216      0.511936
  C      -7.335932     -4.680928     -0.578341
  C      -8.567672     -5.347159     -0.662124
  S      -8.879437     -6.317070     -2.113707
  C      -9.976949     -7.589886     -1.530589
  C     -11.132183     -7.866032     -2.272354
  C     -11.970234     -8.916014     -1.888282
  C     -11.672599     -9.676050     -0.756257
  C     -10.522064     -9.392671     -0.012272
  C      -9.667734     -8.363210     -0.401950
  C      -9.517123     -5.156657      0.353316
  C      -9.218875     -4.344290      1.444869
  C      -4.687904     -4.521876      7.077598
  C      -3.241251     -4.792570      6.657382
  C      -2.293255     -3.698421      7.172513
  C      -0.814255     -4.017670      7.158137
  C      -0.313958     -5.301642      7.421111
  C       1.054813     -5.559597      7.464596
  C       1.974968     -4.527014      7.236381
  S       3.729226     -4.737101      7.345246
  C       3.981638     -6.441076      6.910828
  C       4.800502     -7.223367      7.734853
  C       5.107966     -8.535901      7.366475
  C       4.584686     -9.077587      6.191260
  C       3.760319     -8.295810      5.374256
  C       3.468014     -6.978804      5.721876
  C       1.491413     -3.236004      6.972157
  C       0.119689     -2.994148      6.943476
  H      -4.530609     -1.061155      2.474428
  H      -3.776746     -0.201440      1.107265
  H      -4.781619     -1.638150      0.816056
  H      -2.401046     -2.179138      0.581578
  H      -2.056114     -1.236912      3.463156
  H      -1.476292     -0.413357      1.998586
  H      -0.879656     -3.142558      4.376951
  H       1.088888     -4.639640      4.366983
  H       5.617979     -5.970740      3.547588
  H       7.364428     -4.906410      4.942066
  H       7.118967     -2.531325      5.671788
  H       5.106148     -1.234480      4.974626
  H       3.364719     -2.285543      3.565704
  H       2.287362     -3.032481      0.552779
  H       0.303543     -1.532718      0.561944
  H      -8.860593     -3.911846      5.069200
  H      -7.622168     -5.105823      5.518404
  H      -8.547796     -5.297441      4.008129
  H      -6.667657     -2.964930      4.681852
  H      -6.860186     -2.136316      2.495560
  H      -8.490623     -2.351797      3.159376
  H      -6.094441     -3.351257      0.570115
  H      -6.595466     -4.812781     -1.370142
  H     -11.373572     -7.254791     -3.143240
  H     -12.867277     -9.128537     -2.472055
  H     -12.334012    -10.488729     -0.452792
  H     -10.281122     -9.989118      0.869539
  H      -8.760100     -8.153896      0.166134
  H     -10.489984     -5.644575      0.286583
  H      -9.972882     -4.205578      2.223032
  H      -5.355244     -5.303275      6.689351
  H      -5.052614     -3.553781      6.706990
  H      -4.763447     -4.515687      8.174058
  H      -2.956676     -5.741164      7.140356
  H      -2.595587     -3.461053      8.208257
  H      -2.465957     -2.782248      6.584333
  H      -0.997084     -6.128130      7.625775
  H       1.410397     -6.566901      7.683055
  H       5.192683     -6.802366      8.661887
  H       5.750996     -9.138621      8.009940
  H       4.820197    -10.104837      5.909086
  H       3.360280     -8.706712      4.445262
  H       2.861670     -6.359437      5.059916
  H       2.195593     -2.426115      6.772960
  H      -0.234436     -1.982094      6.730682
  N      -4.226341     -2.382723      4.573848
  N      -4.530741     -1.260758      5.188620
  H      -4.341403     -1.233960      6.193627
  H      -4.302328     -0.398398      4.688091
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.109679799305
  N      -3.065143     -3.440883      2.091225
  C      -2.713308     -4.452718      1.092649
  C      -2.577154     -5.802975      1.759283
  N      -3.669033     -5.970612      2.747096
  C      -4.975084     -6.265988      2.105948
  C      -6.097645     -5.834911      3.028440
  N      -5.832397     -4.486947      3.549971
  Mo     -3.963149     -3.937263      3.782521
  N      -3.108465     -5.022069      5.200447
  C      -2.434253     -6.266354      4.812353
  C      -3.298173     -6.968928      3.780187
  H      -2.300626     -6.921178      5.685795
  H      -1.424092     -6.061530      4.417204
  H      -4.220731     -7.319926      4.261044
  H      -2.791902     -7.832942      3.317281
  H      -7.039311     -5.854922      2.460883
  H      -6.212002     -6.548475      3.865774
  H      -5.030813     -5.682863      1.177666
  H      -5.046990     -7.336145      1.848717
  H      -1.751131     -4.195451      0.620294
  H      -3.470428     -4.471997      0.284623
  H      -1.626600     -5.835924      2.309086
  H      -2.584994     -6.628610      1.028117
  C      -4.046348     -1.188705      1.503213
  C      -2.801009     -2.063919      1.606540
  C      -1.684777     -1.397891      2.440692
  C      -0.437515     -2.238120      2.466321
  C      -0.195615     -3.122586      3.525161
  C       0.908634     -3.972407      3.519258
  C       1.803279     -3.945026      2.442105
  S       3.206652     -5.039301      2.411686
  C       4.381075     -4.196786      3.452762
  C       5.510223     -4.931735      3.844701
  C       6.490037     -4.331217      4.633118
  C       6.354468     -3.002081      5.042914
  C       5.227762     -2.276477      4.652904
  C       4.240982     -2.864163      3.859078
  C       1.578245     -3.060167      1.378996
  C       0.466185     -2.217261      1.394672
  C      -8.069799     -4.567396      4.673613
  C      -7.021310     -3.712810      3.958972
  C      -7.610191     -2.892396      2.774691
  C      -7.977893     -3.694609      1.557973
  C      -7.057295     -3.859610      0.513526
  C      -7.332532     -4.682396     -0.576942
  C      -8.564001     -5.349040     -0.661557
  S      -8.874621     -6.318904     -2.113413
  C      -9.972467     -7.591800     -1.531072
  C     -11.127532     -7.867524     -2.273252
  C     -11.965821     -8.917533     -1.889789
  C     -11.668596     -9.678039     -0.757977
  C     -10.518211     -9.395108     -0.013589
  C      -9.663646     -8.365615     -0.402655
  C      -9.514202     -5.158809      0.353218
  C      -9.216935     -4.346398      1.444998
  C      -4.689898     -4.522531      7.077334
  C      -3.242413     -4.791980      6.659248
  C      -2.295717     -3.698410      7.178129
  C      -0.816610     -4.016400      7.161540
  C      -0.315413     -5.299474      7.427203
  C       1.053465     -5.557232      7.467187
  C       1.972861     -4.525269      7.233149
  S       3.727508     -4.734947      7.336398
  C       3.976984     -6.440816      6.907253
  C       4.792044     -7.223606      7.734469
  C       5.095884     -8.538043      7.369758
  C       4.572730     -9.080825      6.195000
  C       3.752232     -8.298439      5.374660
  C       3.463625     -6.979675      5.718686
  C       1.488397     -3.235011      6.966841
  C       0.116557     -2.993385      6.941338
  H      -4.530453     -1.057806      2.479404
  H      -3.777573     -0.196975      1.112462
  H      -4.782975     -1.633222      0.820730
  H      -2.403112     -2.174614      0.583425
  H      -2.054479     -1.234732      3.465318
  H      -1.475908     -0.410421      2.000638
  H      -0.878888     -3.143061      4.375394
  H       1.088659     -4.641811      4.361505
  H       5.613979     -5.975343      3.542087
  H       7.361646     -4.913540      4.936921
  H       7.120080     -2.537803      5.665658
  H       5.109884     -1.237565      4.966904
  H       3.367389     -2.286038      3.557568
  H       2.285622     -3.029251      0.549190
  H       0.302931     -1.527970      0.562213
  H      -8.860000     -3.914789      5.069877
  H      -7.620970     -5.108141      5.518990
  H      -8.546103     -5.299803      4.008445
  H      -6.667865     -2.966134      4.683442
  H      -6.860178     -2.137225      2.497105
  H      -8.490688     -2.354089      3.160227
  H      -6.092171     -3.352420      0.572450
  H      -6.591485     -4.813975     -1.368244
  H     -11.368610     -7.255917     -3.143968
  H     -12.862749     -9.129705     -2.473865
  H     -12.330213    -10.490726     -0.454982
  H     -10.277589     -9.991919      0.868062
  H      -8.756141     -8.156614      0.165747
  H     -10.486883     -5.646990      0.285793
  H      -9.971544     -4.207905      2.222616
  H      -5.356381     -5.302710      6.685228
  H      -5.053984     -3.553302      6.709119
  H      -4.767604     -4.519734      8.173658
  H      -2.958404     -5.741334      7.141096
  H      -2.598262     -3.465513      8.214829
  H      -2.469688     -2.780238      6.593457
  H      -0.998034     -6.125292      7.636354
  H       1.409807     -6.563877      7.687401
  H       5.184036     -6.801498      8.661068
  H       5.735970     -9.141317      8.015624
  H       4.805458    -10.109491      5.915668
  H       3.352483     -8.710393      4.446009
  H       2.860458     -6.359712      5.054355
  H       2.191779     -2.425474      6.763418
  H      -0.238326     -1.981964      6.726789
  N      -4.227636     -2.381009      4.576145
  N      -4.532942     -1.259943      5.191897
  H      -4.344029     -1.233686      6.196969
  H      -4.306352     -0.396801      4.691948
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655490-9IPB/orca E -7594.109681592111
  N      -3.065756     -3.436948      2.092580
  C      -2.713460     -4.448293      1.093686
  C      -2.575541     -5.798504      1.760012
  N      -3.666748     -5.967395      2.748372
  C      -4.972728     -6.264178      2.107713
  C      -6.095490     -5.833821      3.030270
  N      -5.831559     -4.485405      3.551313
  Mo     -3.962825     -3.934361      3.784203
  N      -3.107928     -5.019079      5.202081
  C      -2.431208     -6.261784      4.813150
  C      -3.294284     -6.965547      3.781089
  H      -2.295401     -6.916518      5.686282
  H      -1.421807     -6.054596      4.417353
  H      -4.216252     -7.318027      4.262011
  H      -2.786849     -7.828678      3.317814
  H      -7.037225     -5.854965      2.462863
  H      -6.208933     -6.547180      3.867909
  H      -5.029232     -5.681508      1.179205
  H      -5.043690     -7.334500      1.850948
  H      -1.751874     -4.189948      0.620738
  H      -3.471092     -4.468276      0.286138
  H      -1.624663     -5.830528      2.309313
  H      -2.582942     -6.624068      1.028770
  C      -4.046955     -1.184046      1.507151
  C      -2.801842     -2.059805      1.608415
  C      -1.684216     -1.394888      2.441637
  C      -0.437282     -2.235734      2.465029
  C      -0.194865     -3.121824      3.522428
  C       0.909085     -3.971958      3.514447
  C       1.802933     -3.943471      2.436658
  S       3.205836     -5.038309      2.404033
  C       4.380758     -4.198195      3.446548
  C       5.507627     -4.935522      3.840485
  C       6.487779     -4.336730      4.629843
  C       6.354671     -3.007074      5.038697
  C       5.230140     -2.279104      4.646766
  C       4.243174     -2.864990      3.851874
  C       1.577340     -3.057110      1.374936
  C       0.465601     -2.213766      1.392711
  C      -8.069266     -4.567756      4.674254
  C      -7.021214     -3.712280      3.960084
  C      -7.610403     -2.892240      2.775741
  C      -7.976755     -3.694755      1.558822
  C      -7.055484     -3.858716      0.514784
  C      -7.329297     -4.681837     -0.575783
  C      -8.559944     -5.349970     -0.660886
  S      -8.868612     -6.320737     -2.112544
  C      -9.964822     -7.594930     -1.529893
  C     -11.118806     -7.873536     -2.272656
  C     -11.955597     -8.924519     -1.888561
  C     -11.657975     -9.683114     -0.755575
  C     -10.508694     -9.397271     -0.010582
  C      -9.655604     -8.366788     -0.400241
  C      -9.510773     -5.160867      0.353499
  C      -9.214965     -4.347986      1.445337
  C      -4.692543     -4.522288      7.076986
  C      -3.244454     -4.791445      6.660918
  C      -2.298393     -3.698997      7.183492
  C      -0.819273     -4.016272      7.164806
  C      -0.317574     -5.298630      7.433337
  C       1.051309     -5.556538      7.470195
  C       1.970243     -4.525412      7.230356
  S       3.725186     -4.735519      7.328333
  C       3.971157     -6.442899      6.902689
  C       4.781951     -7.227403      7.732344
  C       5.081760     -8.543435      7.369868
  C       4.558754     -9.085818      6.194888
  C       3.742503     -8.301625      5.371974
  C       3.458006     -6.981421      5.713824
  C       1.485298     -3.235852      6.961785
  C       0.113386     -2.994068      6.939202
  H      -4.529714     -1.053297      2.484005
  H      -3.778359     -0.192271      1.116398
  H      -4.784670     -1.628077      0.825513
  H      -2.405365     -2.169925      0.584683
  H      -2.052627     -1.232283      3.466830
  H      -1.475413     -0.407195      2.002044
  H      -0.877439     -3.143349      4.373196
  H       1.089579     -4.642624      4.355553
  H       5.609366     -5.979579      3.538726
  H       7.357657     -4.920838      4.935178
  H       7.120501     -2.544214      5.662225
  H       5.114203     -1.239748      4.960005
  H       3.371360     -2.285077      3.548655
  H       2.284039     -3.025294      0.544586
  H       0.301964     -1.523280      0.561317
  H      -8.859883     -3.915726      5.070641
  H      -7.620308     -5.108577      5.519504
  H      -8.545111     -5.300179      4.008763
  H      -6.668519     -2.965466      4.684782
  H      -6.861083     -2.136250      2.498521
  H      -8.491634     -2.354912      3.160960
  H      -6.090939     -3.350445      0.574185
  H      -6.587714     -4.812616     -1.366718
  H     -11.360217     -7.263412     -3.144318
  H     -12.851682     -9.138967     -2.473099
  H     -12.318436    -10.496572     -0.452131
  H     -10.267782     -9.992580      0.872004
  H      -8.748942     -8.155469      0.168652
  H     -10.482795     -5.650322      0.285777
  H      -9.970080     -4.210457      2.222639
  H      -5.358685     -5.300766      6.680991
  H      -5.055347     -3.551690      6.711119
  H      -4.772402     -4.522820      8.173153
  H      -2.961513     -5.741708      7.141648
  H      -2.600912     -3.470455      8.221170
  H      -2.473209     -2.778781      6.602311
  H      -0.999982     -6.123526      7.646873
  H       1.408175     -6.562597      7.692356
  H       5.173709     -6.805386      8.659076
  H       5.718580     -9.148155      8.017601
  H       4.788386    -10.115648      5.917273
  H       3.343003     -8.713476      4.443173
  H       2.858231     -6.360057      5.047704
  H       2.188164     -2.426947      6.754095
  H      -0.241936     -1.983214      6.722706
  N      -4.228620     -2.378765      4.578458
  N      -4.534417     -1.258621      5.195556
  H      -4.345778     -1.233393      6.200688
  H      -4.308815     -0.394713      4.696516
