118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655479-p4My/orca E -7592.944279625513
  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      -3.790064     -1.478469      5.760188
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655479-p4My/orca E -7593.010900520956
  N      -3.291940     -3.372809      1.900411
  C      -2.903424     -4.232869      0.797241
  C      -2.719086     -5.680860      1.255943
  N      -3.710042     -6.008145      2.281955
  C      -5.055843     -6.153570      1.704404
  C      -6.090892     -5.862349      2.781697
  N      -5.690320     -4.668266      3.510313
  Mo     -3.758430     -4.327554      3.609723
  N      -3.043849     -5.677892      4.926144
  C      -2.433639     -6.786136      4.219027
  C      -3.333909     -7.202996      3.051654
  H      -2.282050     -7.666448      4.865840
  H      -1.438817     -6.522188      3.823340
  H      -4.247291     -7.636503      3.472737
  H      -2.846575     -7.957384      2.412653
  H      -7.068297     -5.742713      2.294393
  H      -6.178036     -6.726977      3.468671
  H      -5.169283     -5.398608      0.922042
  H      -5.193242     -7.152421      1.259043
  H      -1.945595     -3.909011      0.348423
  H      -3.651650     -4.187914     -0.023169
  H      -1.725966     -5.777387      1.709361
  H      -2.779398     -6.372638      0.397774
  C      -4.178001     -1.057841      1.757461
  C      -2.960833     -1.985217      1.647205
  C      -1.845385     -1.479087      2.610224
  C      -0.698334     -2.438136      2.643868
  C      -0.806087     -3.635882      3.357745
  C       0.269958     -4.514371      3.409721
  C       1.435468     -4.241692      2.696346
  S       2.731447     -5.461258      2.720585
  C       4.222780     -4.500740      2.813850
  C       5.383701     -5.060439      2.278321
  C       6.588281     -4.374771      2.372015
  C       6.640157     -3.130204      2.992015
  C       5.481252     -2.579618      3.530653
  C       4.274318     -3.261915      3.452443
  C       1.529240     -3.082107      1.927332
  C       0.473835     -2.181701      1.929238
  C      -7.874385     -4.767501      4.740463
  C      -6.780503     -3.912363      4.078222
  C      -7.420939     -2.881163      3.081074
  C      -7.977919     -3.463394      1.820969
  C      -7.172093     -3.561824      0.681630
  C      -7.655486     -4.119029     -0.494004
  C      -8.970223     -4.577136     -0.551050
  S      -9.592508     -5.241161     -2.085396
  C     -10.363117     -6.756315     -1.560084
  C     -11.448691     -7.227842     -2.299960
  C     -12.057946     -8.425492     -1.947227
  C     -11.593663     -9.154139     -0.856601
  C     -10.505519     -8.684905     -0.126828
  C      -9.881720     -7.494347     -0.477945
  C      -9.801706     -4.451257      0.561560
  C      -9.303326     -3.903481      1.734589
  C      -4.714260     -5.783182      6.726635
  C      -3.226353     -5.872406      6.345756
  C      -2.427094     -4.870010      7.225646
  C      -0.946159     -4.857702      6.972933
  C      -0.176474     -6.012491      7.145278
  C       1.197154     -6.001035      6.957759
  C       1.841905     -4.808752      6.628589
  S       3.600976     -4.726049      6.372303
  C       4.262470     -5.816139      7.611520
  C       3.725647     -5.891116      8.897394
  C       4.313034     -6.727934      9.837684
  C       5.442290     -7.473682      9.511003
  C       5.985562     -7.381204      8.233609
  C       5.398193     -6.556695      7.281532
  C       1.091169     -3.651139      6.435984
  C      -0.288398     -3.684898      6.599326
  H      -4.685630     -1.233307      2.708578
  H      -3.872759     -0.009766      1.698229
  H      -4.881493     -1.258166      0.945431
  H      -2.559943     -1.882041      0.623476
  H      -2.280395     -1.386736      3.608313
  H      -1.509569     -0.492592      2.273947
  H      -1.751699     -3.857948      3.891109
  H       0.233500     -5.413515      4.017678
  H       5.334082     -6.031038      1.794296
  H       7.488526     -4.814220      1.953587
  H       7.580881     -2.593324      3.059289
  H       5.515359     -1.614829      4.027307
  H       3.375979     -2.838843      3.890380
  H       2.424648     -2.880475      1.348518
  H       0.558756     -1.264656      1.352271
  H      -8.541667     -4.125492      5.320270
  H      -7.421632     -5.495928      5.417218
  H      -8.472210     -5.306451      4.002392
  H      -6.346177     -3.284183      4.869409
  H      -6.631497     -2.172713      2.816344
  H      -8.208350     -2.349744      3.626885
  H      -6.145257     -3.212580      0.736505
  H      -7.023796     -4.200991     -1.373442
  H     -11.808575     -6.651245     -3.146364
  H     -12.903473     -8.786268     -2.524537
  H     -12.075817    -10.085553     -0.577904
  H     -10.131091     -9.252227      0.719860
  H      -9.026724     -7.136219      0.087032
  H     -10.832544     -4.786998      0.505881
  H      -9.960067     -3.806912      2.594265
  H      -5.253807     -6.629765      6.292874
  H      -5.139641     -4.865089      6.314719
  H      -4.850539     -5.800724      7.811252
  H      -2.876569     -6.881275      6.626247
  H      -2.602647     -5.155938      8.270999
  H      -2.829018     -3.863712      7.076072
  H      -0.658901     -6.942947      7.431858
  H       1.772725     -6.911257      7.082924
  H       2.851972     -5.302001      9.155884
  H       3.889566     -6.789135     10.835560
  H       5.898716     -8.122722     10.251401
  H       6.867817     -7.957343      7.972522
  H       5.810999     -6.480072      6.280031
  H       1.593127     -2.727390      6.163438
  H      -0.856588     -2.770501      6.454550
  N      -3.798687     -2.666022      4.876080
  N      -3.820141     -1.643349      5.656363
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655479-p4My/orca E -7593.046717360085
  N      -3.297298     -3.378584      1.889380
  C      -2.908485     -4.241873      0.780275
  C      -2.723163     -5.689176      1.238428
  N      -3.717626     -6.018508      2.271811
  C      -5.073305     -6.163814      1.696691
  C      -6.103602     -5.871666      2.778124
  N      -5.699835     -4.671301      3.509443
  Mo     -3.766538     -4.328582      3.605507
  N      -3.042393     -5.682299      4.915303
  C      -2.428499     -6.797235      4.207096
  C      -3.333991     -7.218323      3.045506
  H      -2.273243     -7.674913      4.857138
  H      -1.433927     -6.532877      3.808732
  H      -4.247456     -7.652598      3.469503
  H      -2.848916     -7.973106      2.403651
  H      -7.083490     -5.752311      2.293282
  H      -6.189300     -6.736736      3.466028
  H      -5.188363     -5.408417      0.912350
  H      -5.211637     -7.163414      1.251649
  H      -1.951335     -3.917552      0.331088
  H      -3.657870     -4.195122     -0.039468
  H      -1.729093     -5.786766      1.692428
  H      -2.785048     -6.383202      0.381394
  C      -4.179075     -1.054431      1.745166
  C      -2.963561     -1.983703      1.634460
  C      -1.844158     -1.476341      2.591891
  C      -0.692334     -2.432259      2.629777
  C      -0.793158     -3.629501      3.350039
  C       0.284880     -4.510472      3.408828
  C       1.453037     -4.238475      2.692261
  S       2.750868     -5.454016      2.724387
  C       4.239572     -4.490195      2.822732
  C       5.406150     -5.050603      2.290220
  C       6.613859     -4.363093      2.388821
  C       6.664557     -3.115255      3.009938
  C       5.500284     -2.563285      3.545466
  C       4.290555     -3.247149      3.463163
  C       1.542438     -3.077927      1.916015
  C       0.482589     -2.177612      1.912777
  C      -7.878054     -4.761699      4.753578
  C      -6.788317     -3.905986      4.086573
  C      -7.423463     -2.871284      3.092010
  C      -7.985656     -3.452131      1.830672
  C      -7.180939     -3.556405      0.687593
  C      -7.668829     -4.116741     -0.489640
  C      -8.988382     -4.571978     -0.545826
  S      -9.609152     -5.237143     -2.078537
  C     -10.383258     -6.753082     -1.559546
  C     -11.469506     -7.219988     -2.308582
  C     -12.085168     -8.421344     -1.964505
  C     -11.628053     -9.159334     -0.872930
  C     -10.539552     -8.695040     -0.133262
  C      -9.908988     -7.501360     -0.475575
  C      -9.819425     -4.438821      0.571745
  C      -9.316005     -3.888697      1.745490
  C      -4.715049     -5.779722      6.726065
  C      -3.227496     -5.870326      6.343176
  C      -2.428917     -4.866995      7.220176
  C      -0.944623     -4.852758      6.973208
  C      -0.174799     -6.011425      7.147767
  C       1.202824     -6.001951      6.966731
  C       1.854641     -4.807255      6.642742
  S       3.614048     -4.724228      6.395372
  C       4.276658     -5.814325      7.633596
  C       3.741955     -5.898044      8.924558
  C       4.336225     -6.737879      9.862871
  C       5.471536     -7.479424      9.531128
  C       6.012848     -7.378782      8.249934
  C       5.418234     -6.551432      7.299150
  C       1.103540     -3.645812      6.447776
  C      -0.281589     -3.678236      6.603705
  H      -4.686690     -1.223762      2.700283
  H      -3.871716     -0.004088      1.682348
  H      -4.888554     -1.254614      0.934632
  H      -2.564521     -1.886058      0.609153
  H      -2.277414     -1.378725      3.591847
  H      -1.509289     -0.489013      2.250388
  H      -1.738554     -3.851675      3.887125
  H       0.247549     -5.407011      4.025586
  H       5.359603     -6.023461      1.804193
  H       7.517624     -4.804039      1.972468
  H       7.607493     -2.577217      3.080501
  H       5.532866     -1.596047      4.043510
  H       3.389123     -2.822284      3.900058
  H       2.439276     -2.875794      1.335070
  H       0.565147     -1.260660      1.329923
  H      -8.543344     -4.118301      5.339288
  H      -7.422515     -5.493744      5.429065
  H      -8.483432     -5.301647      4.017669
  H      -6.348268     -3.279512      4.876583
  H      -6.629819     -2.164677      2.826331
  H      -8.208081     -2.333906      3.640802
  H      -6.149743     -3.210512      0.740026
  H      -7.035661     -4.203828     -1.370830
  H     -11.825983     -6.637237     -3.155826
  H     -12.930908     -8.777314     -2.549624
  H     -12.115492    -10.093152     -0.601040
  H     -10.170200     -9.269298      0.714530
  H      -9.054050     -7.148199      0.097484
  H     -10.854015     -4.771281      0.519048
  H      -9.972510     -3.787432      2.608440
  H      -5.260247     -6.627818      6.295287
  H      -5.144108     -4.860005      6.314967
  H      -4.848814     -5.794571      7.813817
  H      -2.877251     -6.879282      6.624066
  H      -2.608603     -5.153104      8.267134
  H      -2.832017     -3.859050      7.069530
  H      -0.661450     -6.944321      7.430777
  H       1.776677     -6.915741      7.092743
  H       2.864172     -5.312707      9.188182
  H       3.913670     -6.804886     10.863786
  H       5.933390     -8.130897     10.270025
  H       6.899387     -7.951362      7.984093
  H       5.830591     -6.470440      6.294782
  H       1.609241     -2.719735      6.178126
  H      -0.850999     -2.761587      6.456908
  N      -3.820759     -2.700062      4.856151
  N      -3.846295     -1.796231      5.552104
