120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.150329829763
  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      -4.660441     -1.264008      6.053758
  H      -2.927261     -1.122555      5.896671
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.179023859364
  N      -3.303757     -3.382651      1.879355
  C      -2.923130     -4.248586      0.771690
  C      -2.739880     -5.696706      1.232104
  N      -3.730185     -6.025699      2.267016
  C      -5.083832     -6.171600      1.694177
  C      -6.111145     -5.879917      2.776597
  N      -5.704474     -4.680446      3.501696
  Mo     -3.770695     -4.334132      3.597289
  N      -3.044601     -5.690838      4.911070
  C      -2.442024     -6.807301      4.200007
  C      -3.349335     -7.225690      3.040030
  H      -2.287313     -7.687301      4.848911
  H      -1.447364     -6.550076      3.793837
  H      -4.262343     -7.658481      3.467091
  H      -2.867990     -7.982061      2.395669
  H      -7.092361     -5.762569      2.293723
  H      -6.195376     -6.746457      3.464634
  H      -5.201537     -5.417482      0.908591
  H      -5.222740     -7.172595      1.250280
  H      -1.965558     -3.929119      0.317618
  H      -3.674619     -4.203229     -0.047974
  H      -1.744022     -5.795614      1.682335
  H      -2.805411     -6.391688      0.374922
  C      -4.180311     -1.060980      1.738644
  C      -2.968025     -1.993326      1.621104
  C      -1.840449     -1.484434      2.569790
  C      -0.686805     -2.438351      2.606450
  C      -0.783986     -3.632674      3.331696
  C       0.295979     -4.510031      3.385158
  C       1.458680     -4.238345      2.662367
  S       2.758956     -5.453148      2.692475
  C       4.248520     -4.492339      2.814268
  C       5.417076     -5.046366      2.282817
  C       6.624525     -4.364820      2.403724
  C       6.672574     -3.128338      3.045010
  C       5.506239     -2.582736      3.578960
  C       4.296691     -3.261937      3.475417
  C       1.544244     -3.080675      1.884341
  C       0.483403     -2.182802      1.884151
  C      -7.878252     -4.769688      4.751543
  C      -6.787779     -3.915893      4.080548
  C      -7.427158     -2.875094      3.090889
  C      -7.998613     -3.443873      1.828283
  C      -7.201209     -3.542681      0.680374
  C      -7.696287     -4.097494     -0.494832
  C      -9.015405     -4.550931     -0.544391
  S      -9.647876     -5.211104     -2.076160
  C     -10.404533     -6.738238     -1.561913
  C     -11.496497     -7.206000     -2.299617
  C     -12.095796     -8.415454     -1.960328
  C     -11.616672     -9.160091     -0.884182
  C     -10.522858     -8.694511     -0.155852
  C      -9.908363     -7.492645     -0.494195
  C      -9.839640     -4.421242      0.576516
  C      -9.329246     -3.877203      1.748863
  C      -4.701559     -5.785499      6.733005
  C      -3.217228     -5.875647      6.337487
  C      -2.415191     -4.872280      7.215138
  C      -0.930925     -4.855756      6.970823
  C      -0.160460     -6.013372      7.138787
  C       1.217184     -6.000186      6.963591
  C       1.867842     -4.802438      6.655617
  S       3.629616     -4.713507      6.418010
  C       4.293258     -5.803312      7.657240
  C       3.759264     -5.883773      8.947046
  C       4.353600     -6.720805      9.886302
  C       5.487997     -7.461779      9.555961
  C       6.028841     -7.363706      8.275552
  C       5.433796     -6.539803      7.323956
  C       1.116592     -3.642117      6.465382
  C      -0.267649     -3.679005      6.612560
  H      -4.677075     -1.232165      2.700163
  H      -3.872048     -0.010092      1.671523
  H      -4.897095     -1.262043      0.934180
  H      -2.574888     -1.896198      0.592220
  H      -2.272013     -1.386520      3.571051
  H      -1.507980     -0.496689      2.224344
  H      -1.725450     -3.852968      3.874987
  H       0.265893     -5.403908      4.007034
  H       5.371619     -6.011151      1.779633
  H       7.531323     -4.801193      1.987667
  H       7.616664     -2.593593      3.132584
  H       5.537034     -1.623790      4.094180
  H       3.392427     -2.843362      3.913647
  H       2.438527     -2.878597      1.298619
  H       0.561878     -1.266635      1.298424
  H      -8.540007     -4.124826      5.340489
  H      -7.421150     -5.503528      5.424933
  H      -8.488034     -5.307170      4.017078
  H      -6.340920     -3.291579      4.869814
  H      -6.632493     -2.168587      2.826043
  H      -8.208272     -2.338191      3.646349
  H      -6.168533     -3.198992      0.728922
  H      -7.068007     -4.183840     -1.380267
  H     -11.870696     -6.616239     -3.135021
  H     -12.947433     -8.772871     -2.537016
  H     -12.092256    -10.101508     -0.615087
  H     -10.135896     -9.274747      0.680668
  H      -9.047840     -7.138065      0.070130
  H     -10.875353     -4.752366      0.527967
  H      -9.981012     -3.779582      2.616509
  H      -5.250066     -6.633034      6.303683
  H      -5.128454     -4.863253      6.324021
  H      -4.829526     -5.801990      7.822954
  H      -2.865622     -6.885300      6.617533
  H      -2.592965     -5.158461      8.263247
  H      -2.821831     -3.864673      7.065303
  H      -0.647349     -6.949722      7.411369
  H       1.791793     -6.914749      7.082038
  H       2.881453     -5.297460      9.209807
  H       3.931333     -6.785754     10.888121
  H       5.950453     -8.112005     10.296470
  H       6.915841     -7.937073      8.010645
  H       5.845015     -6.461065      6.318164
  H       1.622401     -2.712856      6.204293
  H      -0.837514     -2.761634      6.468557
  N      -3.808777     -2.704028      4.851146
  N      -3.832112     -1.695315      5.628066
  H      -4.710689     -1.348456      6.034161
  H      -2.972720     -1.186782      5.877420
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.196374608459
  N      -3.316848     -3.398126      1.867823
  C      -2.939993     -4.272219      0.752472
  C      -2.759096     -5.718479      1.214171
  N      -3.755802     -6.049542      2.260362
  C      -5.124348     -6.194164      1.690413
  C      -6.143750     -5.899060      2.777554
  N      -5.729679     -4.690450      3.502444
  Mo     -3.795056     -4.333980      3.601854
  N      -3.047812     -5.702931      4.901572
  C      -2.447514     -6.832391      4.189373
  C      -3.364695     -7.257413      3.041394
  H      -2.287166     -7.706657      4.845635
  H      -1.452900     -6.578503      3.774993
  H      -4.279025     -7.688937      3.472271
  H      -2.890712     -8.014185      2.390020
  H      -7.128668     -5.780685      2.298666
  H      -6.228626     -6.765009      3.467946
  H      -5.240905     -5.441127      0.899669
  H      -5.264367     -7.196738      1.248137
  H      -1.982377     -3.955740      0.297691
  H      -3.692542     -4.223037     -0.066392
  H      -1.763117     -5.822074      1.667395
  H      -2.828759     -6.419152      0.360830
  C      -4.181642     -1.065667      1.729224
  C      -2.973795     -2.000077      1.606277
  C      -1.837400     -1.486743      2.540211
  C      -0.670902     -2.428222      2.585493
  C      -0.750342     -3.616505      3.327714
  C       0.333124     -4.495249      3.392377
  C       1.496929     -4.226236      2.659762
  S       2.802978     -5.430957      2.706134
  C       4.284391     -4.458807      2.827327
  C       5.464909     -5.017389      2.312669
  C       6.674761     -4.329780      2.438929
  C       6.715531     -3.080230      3.065569
  C       5.537416     -2.528027      3.580733
  C       4.326286     -3.213599      3.474381
  C       1.571375     -3.070362      1.866322
  C       0.501412     -2.175591      1.856116
  C      -7.892437     -4.754859      4.770723
  C      -6.804745     -3.905126      4.094248
  C      -7.423971     -2.859348      3.104051
  C      -8.000354     -3.426741      1.839048
  C      -7.198163     -3.547620      0.691891
  C      -7.695922     -4.111645     -0.484759
  C      -9.025241     -4.550615     -0.540038
  S      -9.649497     -5.214207     -2.070460
  C     -10.427758     -6.733868     -1.566443
  C     -11.516438     -7.188887     -2.327101
  C     -12.136773     -8.398400     -2.004088
  C     -11.685314     -9.156935     -0.919715
  C     -10.596123     -8.703919     -0.166519
  C      -9.959717     -7.503402     -0.488875
  C      -9.854631     -4.397197      0.582039
  C      -9.340349     -3.846648      1.755283
  C      -4.698652     -5.770784      6.747037
  C      -3.218213     -5.868223      6.340162
  C      -2.411306     -4.860036      7.201611
  C      -0.922938     -4.846286      6.965018
  C      -0.154314     -6.010107      7.144337
  C       1.229235     -6.004431      6.979741
  C       1.892661     -4.806838      6.670636
  S       3.653705     -4.721871      6.442261
  C       4.315718     -5.810385      7.681664
  C       3.782752     -5.904272      8.977602
  C       4.386379     -6.744336      9.915188
  C       5.531408     -7.477239      9.580162
  C       6.071226     -7.366987      8.295229
  C       5.465618     -6.541201      7.343982
  C       1.143004     -3.640676      6.469643
  C      -0.248733     -3.672120      6.604956
  H      -4.668530     -1.228745      2.701791
  H      -3.871922     -0.011185      1.653855
  H      -4.913772     -1.266889      0.933097
  H      -2.586849     -1.914909      0.573245
  H      -2.267980     -1.379537      3.545354
  H      -1.511285     -0.497684      2.182700
  H      -1.684512     -3.833631      3.881385
  H       0.303152     -5.379743      4.033039
  H       5.428851     -5.991150      1.817871
  H       7.589285     -4.771754      2.036086
  H       7.660935     -2.540802      3.155625
  H       5.561204     -1.558845      4.085056
  H       3.414871     -2.788817      3.900485
  H       2.466329     -2.867882      1.275323
  H       0.572120     -1.262732      1.256854
  H      -8.549987     -4.105368      5.366849
  H      -7.435389     -5.495201      5.443357
  H      -8.515338     -5.292210      4.040120
  H      -6.343778     -3.285743      4.879757
  H      -6.616613     -2.162135      2.840282
  H      -8.199119     -2.304900      3.657935
  H      -6.157021     -3.217027      0.741583
  H      -7.059576     -4.216863     -1.366824
  H     -11.873606     -6.589738     -3.168283
  H     -12.984980     -8.743856     -2.599932
  H     -12.178104    -10.097186     -0.663055
  H     -10.229981     -9.294157      0.677265
  H      -9.103424     -7.160647      0.095185
  H     -10.897889     -4.715363      0.533010
  H      -9.996208     -3.732031      2.622823
  H      -5.262422     -6.619334      6.329136
  H      -5.127502     -4.844856      6.338451
  H      -4.817645     -5.778408      7.842301
  H      -2.866653     -6.878122      6.622751
  H      -2.593072     -5.135508      8.255457
  H      -2.820390     -3.851103      7.041510
  H      -0.649820     -6.946547      7.417712
  H       1.799805     -6.925144      7.106933
  H       2.897545     -5.324893      9.245753
  H       3.963712     -6.818125     10.920343
  H       6.001196     -8.129919     10.319317
  H       6.965242     -7.934110      8.025015
  H       5.876897     -6.457368      6.334435
  H       1.655178     -2.711059      6.206465
  H      -0.819164     -2.752208      6.450130
  N      -3.841168     -2.798328      4.796102
  N      -3.870518     -1.780136      5.591575
  H      -4.748201     -1.435554      6.001237
  H      -3.017302     -1.264569      5.847303
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.207512665811
  N      -3.333689     -3.413238      1.859337
  C      -2.968448     -4.294559      0.741317
  C      -2.788900     -5.738363      1.204912
  N      -3.783882     -6.069032      2.259585
  C      -5.160657     -6.215651      1.699051
  C      -6.171594     -5.914401      2.790951
  N      -5.754607     -4.697242      3.506818
  Mo     -3.820864     -4.326197      3.610820
  N      -3.045129     -5.705618      4.890733
  C      -2.452720     -6.841621      4.178408
  C      -3.381743     -7.275543      3.045612
  H      -2.284528     -7.707523      4.843695
  H      -1.461213     -6.589600      3.754018
  H      -4.294595     -7.705394      3.482257
  H      -2.916294     -8.031834      2.387223
  H      -7.160177     -5.798768      2.318272
  H      -6.253824     -6.775237      3.487570
  H      -5.276920     -5.468792      0.902056
  H      -5.301144     -7.221106      1.263204
  H      -2.012430     -3.981001      0.282162
  H      -3.725475     -4.241101     -0.072244
  H      -1.793441     -5.846152      1.658845
  H      -2.864777     -6.444830      0.356680
  C      -4.184825     -1.073453      1.728216
  C      -2.984510     -2.012242      1.591094
  C      -1.832044     -1.494367      2.499812
  C      -0.656769     -2.424442      2.540111
  C      -0.714873     -3.601598      3.300051
  C       0.366598     -4.483372      3.358925
  C       1.520445     -4.221409      2.605353
  S       2.828388     -5.420908      2.648647
  C       4.303756     -4.448721      2.813779
  C       5.492396     -4.991055      2.296604
  C       6.702455     -4.310058      2.462491
  C       6.737525     -3.080531      3.129387
  C       5.551620     -2.543323      3.645892
  C       4.340833     -3.223691      3.502007
  C       1.579674     -3.069918      1.800625
  C       0.506657     -2.177871      1.792037
  C      -7.909911     -4.752154      4.780706
  C      -6.826469     -3.900890      4.105635
  C      -7.433862     -2.850507      3.118384
  C      -8.013714     -3.409218      1.849929
  C      -7.212602     -3.537148      0.702377
  C      -7.712587     -4.106007     -0.472645
  C      -9.045204     -4.538911     -0.529741
  S      -9.664301     -5.199712     -2.059686
  C     -10.443898     -6.720773     -1.568193
  C     -11.525042     -7.171113     -2.344704
  C     -12.146754     -8.385917     -2.040914
  C     -11.707573     -9.154745     -0.957791
  C     -10.627865     -8.705302     -0.186729
  C      -9.988858     -7.500692     -0.490810
  C      -9.873837     -4.375761      0.593781
  C      -9.356422     -3.824023      1.765593
  C      -4.679323     -5.764151      6.756982
  C      -3.203690     -5.857087      6.336709
  C      -2.392796     -4.846916      7.188973
  C      -0.902486     -4.829632      6.962644
  C      -0.134721     -5.997228      7.133771
  C       1.250969     -5.990522      6.984525
  C       1.921282     -4.787777      6.702162
  S       3.681558     -4.696564      6.490352
  C       4.337322     -5.796422      7.720023
  C       3.801623     -5.913507      9.014562
  C       4.408435     -6.762082      9.943107
  C       5.561572     -7.482231      9.603179
  C       6.104423     -7.349891      8.320830
  C       5.494168     -6.517056      7.377365
  C       1.172236     -3.618228      6.510238
  C      -0.222302     -3.651747      6.626195
  H      -4.651597     -1.222603      2.713739
  H      -3.873534     -0.019490      1.638623
  H      -4.937536     -1.275177      0.951250
  H      -2.613030     -1.941929      0.551363
  H      -2.248445     -1.375017      3.510999
  H      -1.516134     -0.506475      2.128074
  H      -1.633342     -3.810226      3.876057
  H       0.341894     -5.355853      4.016586
  H       5.463952     -5.947376      1.767299
  H       7.621645     -4.740885      2.056762
  H       7.682659     -2.545576      3.249131
  H       5.569788     -1.590880      4.182463
  H       3.425023     -2.811790      3.932615
  H       2.467036     -2.870547      1.196410
  H       0.566242     -1.271481      1.180472
  H      -8.568183     -4.105423      5.381165
  H      -7.452709     -5.495765      5.450695
  H      -8.537253     -5.288423      4.051624
  H      -6.356520     -3.288363      4.890131
  H      -6.621677     -2.156140      2.859807
  H      -8.205233     -2.288218      3.671855
  H      -6.168746     -3.212918      0.750444
  H      -7.073643     -4.221239     -1.352333
  H     -11.877070     -6.564563     -3.183475
  H     -12.988238     -8.726230     -2.650094
  H     -12.202284    -10.098206     -0.715258
  H     -10.270992     -9.302490      0.656798
  H      -9.140033     -7.161851      0.107320
  H     -10.919551     -4.687783      0.546299
  H     -10.011358     -3.703844      2.633910
  H      -5.251333     -6.610507      6.344220
  H      -5.115512     -4.835672      6.359740
  H      -4.787345     -5.773872      7.854261
  H      -2.847364     -6.867236      6.613673
  H      -2.576752     -5.119187      8.244192
  H      -2.804772     -3.838204      7.029551
  H      -0.634446     -6.937775      7.387193
  H       1.819011     -6.914619      7.102597
  H       2.910907     -5.344219      9.288172
  H       3.982432     -6.852498     10.946044
  H       6.033750     -8.141722     10.335362
  H       7.003490     -7.907303      8.045017
  H       5.907768     -6.420833      6.369470
  H       1.686587     -2.684323      6.264822
  H      -0.793083     -2.730570      6.476478
  N      -3.859922     -2.873275      4.743861
  N      -3.887555     -1.849003      5.551143
  H      -4.761066     -1.506349      5.963927
  H      -3.037580     -1.333671      5.804238
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.203821582859
  N      -3.346263     -3.426851      1.857791
  C      -2.988663     -4.316966      0.737921
  C      -2.814993     -5.760026      1.203335
  N      -3.811354     -6.088683      2.264660
  C      -5.195479     -6.234429      1.709378
  C      -6.202667     -5.924789      2.802497
  N      -5.782863     -4.700193      3.514116
  Mo     -3.848612     -4.313587      3.629353
  N      -3.047319     -5.707569      4.889901
  C      -2.462637     -6.851560      4.178888
  C      -3.401132     -7.294271      3.057217
  H      -2.288342     -7.708826      4.853473
  H      -1.473480     -6.601857      3.746772
  H      -4.314047     -7.721324      3.496672
  H      -2.942784     -8.050936      2.394324
  H      -7.192480     -5.808782      2.332094
  H      -6.287055     -6.780925      3.503657
  H      -5.307340     -5.492713      0.907219
  H      -5.336954     -7.241747      1.278318
  H      -2.031759     -4.007819      0.278696
  H      -3.746224     -4.257475     -0.073422
  H      -1.821557     -5.872998      1.660302
  H      -2.895795     -6.472181      0.360317
  C      -4.177872     -1.079324      1.724293
  C      -2.985645     -2.023828      1.582087
  C      -1.822406     -1.500157      2.471202
  C      -0.639528     -2.419215      2.514132
  C      -0.680598     -3.583577      3.290713
  C       0.397895     -4.466769      3.353752
  C       1.545909     -4.213616      2.587292
  S       2.855935     -5.406552      2.639419
  C       4.324521     -4.429642      2.815230
  C       5.518817     -4.967437      2.304922
  C       6.727264     -4.286635      2.483583
  C       6.757469     -3.059624      3.154908
  C       5.566274     -2.525843      3.663772
  C       4.357689     -3.206560      3.508677
  C       1.593713     -3.069727      1.768873
  C       0.518699     -2.180830      1.753891
  C      -7.934636     -4.746446      4.787974
  C      -6.855605     -3.893283      4.115807
  C      -7.450746     -2.841785      3.128445
  C      -8.028679     -3.395834      1.856605
  C      -7.225675     -3.530955      0.711960
  C      -7.724297     -4.103729     -0.462161
  C      -9.058840     -4.531676     -0.524713
  S      -9.666590     -5.192448     -2.054743
  C     -10.449844     -6.712485     -1.574630
  C     -11.522337     -7.157015     -2.367204
  C     -12.148862     -8.373321     -2.080471
  C     -11.725819     -9.150502     -0.997086
  C     -10.656028     -8.706274     -0.208748
  C     -10.011506     -7.501025     -0.496224
  C      -9.889324     -4.359182      0.597267
  C      -9.372876     -3.805756      1.767926
  C      -4.666140     -5.749989      6.776037
  C      -3.196015     -5.845901      6.342953
  C      -2.376592     -4.836096      7.184209
  C      -0.885488     -4.820158      6.962649
  C      -0.120665     -5.990893      7.134354
  C       1.265286     -5.988485      6.992973
  C       1.943081     -4.786552      6.718239
  S       3.701000     -4.694869      6.512345
  C       4.353940     -5.796621      7.737916
  C       3.822271     -5.925399      9.033561
  C       4.434019     -6.776431      9.955739
  C       5.590428     -7.489608      9.610951
  C       6.129807     -7.346651      8.328475
  C       5.513556     -6.512191      7.390528
  C       1.196609     -3.614939      6.526065
  C      -0.198755     -3.645011      6.632947
  H      -4.632489     -1.214188      2.717798
  H      -3.863646     -0.026882      1.623173
  H      -4.944572     -1.279755      0.961360
  H      -2.622671     -1.969948      0.538626
  H      -2.230103     -1.366071      3.485216
  H      -1.513692     -0.515551      2.084336
  H      -1.585810     -3.783770      3.882413
  H       0.372999     -5.325114      4.028666
  H       5.497725     -5.920632      1.769974
  H       7.649188     -4.715675      2.082577
  H       7.701000     -2.524514      3.283692
  H       5.579444     -1.575880      4.204549
  H       3.439190     -2.797283      3.936129
  H       2.476363     -2.875237      1.156446
  H       0.570781     -1.283002      1.128966
  H      -8.595746     -4.103410      5.390501
  H      -7.477792     -5.491353      5.456767
  H      -8.563684     -5.283251      4.060296
  H      -6.381348     -3.284719      4.899252
  H      -6.634601     -2.149895      2.875564
  H      -8.220879     -2.272549      3.677896
  H      -6.180224     -3.212449      0.761021
  H      -7.081000     -4.227070     -1.337511
  H     -11.865559     -6.545275     -3.205681
  H     -12.982804     -8.707443     -2.703052
  H     -12.224777    -10.094573     -0.767265
  H     -10.311239     -9.309026      0.635613
  H      -9.170500     -7.167260      0.115700
  H     -10.936459     -4.665953      0.548645
  H     -10.029023     -3.679763      2.634471
  H      -5.249216     -6.593078      6.372360
  H      -5.106538     -4.819790      6.386571
  H      -4.763256     -5.757116      7.874609
  H      -2.839264     -6.857266      6.615942
  H      -2.559890     -5.103525      8.241228
  H      -2.788481     -3.827071      7.024663
  H      -0.624979     -6.930486      7.381722
  H       1.829279     -6.915311      7.110753
  H       2.929610     -5.361888      9.312459
  H       4.009768     -6.874417     10.958499
  H       6.066432     -8.151164     10.338358
  H       7.030465     -7.898407      8.047071
  H       5.925353     -6.411525      6.382674
  H       1.713626     -2.681614      6.284497
  H      -0.768078     -2.723400      6.481514
  N      -3.880788     -2.949453      4.693793
  N      -3.907819     -1.918288      5.513505
  H      -4.777055     -1.578257      5.927019
  H      -3.062261     -1.404379      5.764263
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.210707264063
  N      -3.368789     -3.423136      1.856491
  C      -3.026315     -4.307556      0.741586
  C      -2.835719     -5.742017      1.210960
  N      -3.820480     -6.076566      2.270132
  C      -5.201256     -6.230904      1.731845
  C      -6.192926     -5.927492      2.834975
  N      -5.778733     -4.699749      3.521055
  Mo     -3.852618     -4.311967      3.618429
  N      -3.037587     -5.686956      4.873751
  C      -2.456715     -6.820955      4.163566
  C      -3.401790     -7.270344      3.060052
  H      -2.273464     -7.673869      4.841501
  H      -1.472147     -6.569597      3.721547
  H      -4.308183     -7.700142      3.510660
  H      -2.948413     -8.025770      2.391881
  H      -7.190344     -5.824766      2.378097
  H      -6.259553     -6.778557      3.544649
  H      -5.325928     -5.495996      0.924748
  H      -5.340741     -7.242315      1.309171
  H      -2.078415     -3.992738      0.267344
  H      -3.797236     -4.256318     -0.058141
  H      -1.839784     -5.848788      1.664171
  H      -2.916002     -6.455993      0.369161
  C      -4.229749     -1.085470      1.763825
  C      -3.034110     -2.020247      1.583252
  C      -1.850536     -1.500196      2.443991
  C      -0.666423     -2.418156      2.451290
  C      -0.688202     -3.582676      3.232376
  C       0.390324     -4.470516      3.256368
  C       1.514768     -4.217183      2.454205
  S       2.826505     -5.411065      2.461467
  C       4.289423     -4.446738      2.736353
  C       5.499787     -4.959535      2.237270
  C       6.704412     -4.300213      2.504866
  C       6.713927     -3.115269      3.249722
  C       5.506045     -2.603707      3.742817
  C       4.300872     -3.267309      3.502584
  C       1.545537     -3.066767      1.643997
  C       0.471094     -2.176310      1.661772
  C      -7.923371     -4.739140      4.798007
  C      -6.838399     -3.891329      4.126389
  C      -7.426503     -2.834618      3.139564
  C      -8.007242     -3.380967      1.865265
  C      -7.200523     -3.528932      0.723832
  C      -7.695754     -4.116672     -0.444907
  C      -9.032788     -4.538015     -0.508573
  S      -9.644123     -5.198296     -2.039339
  C     -10.416162     -6.726558     -1.563149
  C     -11.479673     -7.183159     -2.361679
  C     -12.086058     -8.412868     -2.085592
  C     -11.655632     -9.188331     -1.003063
  C     -10.598618     -8.729399     -0.205352
  C      -9.971616     -7.512088     -0.484597
  C      -9.866865     -4.352792      0.608889
  C      -9.351886     -3.791325      1.777522
  C      -4.639318     -5.733078      6.765913
  C      -3.170342     -5.809556      6.324490
  C      -2.355851     -4.785285      7.152321
  C      -0.863397     -4.775684      6.943561
  C      -0.109082     -5.956131      7.091636
  C       1.279512     -5.957952      6.972451
  C       1.968931     -4.751953      6.751217
  S       3.731184     -4.670944      6.570552
  C       4.355391     -5.813460      7.775338
  C       3.796155     -5.974142      9.056111
  C       4.388066     -6.849810      9.969448
  C       5.551884     -7.554594      9.630877
  C       6.117889     -7.380543      8.363102
  C       5.519080     -6.524784      7.432077
  C       1.233338     -3.568999      6.584498
  C      -0.164762     -3.594744      6.659528
  H      -4.644483     -1.216944      2.775530
  H      -3.928457     -0.030662      1.645992
  H      -5.022887     -1.298126      1.031047
  H      -2.702873     -1.961110      0.529437
  H      -2.230731     -1.372697      3.469584
  H      -1.557160     -0.509553      2.059893
  H      -1.576872     -3.777680      3.851060
  H       0.388730     -5.329410      3.932843
  H       5.493660     -5.875860      1.640051
  H       7.639426     -4.709661      2.112317
  H       7.654539     -2.594419      3.445689
  H       5.502677     -1.687705      4.340440
  H       3.368692     -2.879980      3.920857
  H       2.413760     -2.869001      1.011353
  H       0.508318     -1.274454      1.040832
  H      -8.583556     -4.091826      5.397238
  H      -7.471039     -5.484893      5.469639
  H      -8.552914     -5.274038      4.068953
  H      -6.352712     -3.291027      4.910033
  H      -6.606956     -2.144522      2.890869
  H      -8.193323     -2.260850      3.689111
  H      -6.153059     -3.215429      0.774450
  H      -7.047717     -4.258311     -1.314545
  H     -11.832701     -6.569396     -3.195280
  H     -12.912844     -8.757024     -2.713162
  H     -12.140893    -10.141736     -0.779791
  H     -10.249022     -9.330170      0.639158
  H      -9.139681     -7.167260      0.133626
  H     -10.915894     -4.654405      0.558411
  H     -10.010472     -3.657261      2.641628
  H      -5.216589     -6.576560      6.353800
  H      -5.088785     -4.800476      6.391623
  H      -4.730887     -5.753702      7.865194
  H      -2.798774     -6.815294      6.598387
  H      -2.548064     -5.035377      8.212220
  H      -2.767097     -3.777781      6.979379
  H      -0.623361     -6.900525      7.299301
  H       1.835867     -6.892230      7.065932
  H       2.898170     -5.416055      9.330733
  H       3.942789     -6.972696     10.960890
  H       6.012199     -8.235634     10.351234
  H       7.022913     -7.928229      8.085746
  H       5.947076     -6.405214      6.432599
  H       1.759840     -2.631618      6.380945
  H      -0.726257     -2.665302      6.523004
  N      -3.872099     -2.902313      4.723189
  N      -3.890089     -1.877070      5.540700
  H      -4.758091     -1.533379      5.959273
  H      -3.038329     -1.366405      5.786275
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.209483111084
  N      -3.347679     -3.396544      1.913931
  C      -2.989750     -4.278950      0.810259
  C      -2.806485     -5.718675      1.281924
  N      -3.799949     -6.057247      2.315726
  C      -5.163870     -6.204745      1.762821
  C      -6.179492     -5.900530      2.851173
  N      -5.780078     -4.680756      3.544210
  Mo     -3.854967     -4.288515      3.668414
  N      -3.049230     -5.656646      4.937418
  C      -2.463525     -6.779205      4.236881
  C      -3.393026     -7.237124      3.111123
  H      -2.284567     -7.630486      4.917375
  H      -1.477228     -6.524045      3.805748
  H      -4.300430     -7.668927      3.549834
  H      -2.924112     -7.994637      2.458545
  H      -7.168535     -5.795971      2.379505
  H      -6.255495     -6.752813      3.554682
  H      -5.278159     -5.467728      0.962153
  H      -5.301453     -7.213160      1.334548
  H      -2.034987     -3.964228      0.347925
  H      -3.748695     -4.229665      0.000645
  H      -1.818162     -5.816757      1.746301
  H      -2.867909     -6.430143      0.437342
  C      -4.211899     -1.069974      1.809510
  C      -3.012835     -2.000513      1.645663
  C      -1.844402     -1.481751      2.525741
  C      -0.680437     -2.416714      2.542151
  C      -0.730670     -3.573090      3.317372
  C       0.335303     -4.457154      3.361173
  C       1.463293     -4.226891      2.573587
  S       2.765349     -5.431099      2.600937
  C       4.230371     -4.446613      2.748766
  C       5.431791     -5.010314      2.312905
  C       6.625248     -4.321154      2.484296
  C       6.630869     -3.057522      3.065203
  C       5.430257     -2.494205      3.488255
  C       4.236588     -3.185061      3.344734
  C       1.513421     -3.095371      1.756183
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  C      -6.858885     -3.888018      4.128764
  C      -7.446568     -2.847104      3.129795
  C      -7.990545     -3.413603      1.855810
  C      -7.160801     -3.561710      0.742423
  C      -7.623959     -4.147894     -0.427114
  C      -8.948626     -4.575952     -0.517855
  S      -9.525603     -5.237641     -2.059897
  C     -10.303144     -6.760435     -1.589645
  C     -11.343197     -7.221828     -2.400299
  C     -11.951643     -8.438920     -2.124777
  C     -11.544007     -9.197898     -1.033104
  C     -10.509480     -8.733945     -0.225503
  C      -9.882110     -7.527859     -0.503020
  C      -9.802471     -4.398718      0.573847
  C      -9.321081     -3.834331      1.743612
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  C      -3.192101     -5.774780      6.378878
  C      -2.361098     -4.741150      7.172542
  C      -0.878489     -4.781256      6.933325
  C      -0.152369     -5.966308      7.118356
  C       1.223537     -6.008242      6.966719
  C       1.925654     -4.839128      6.657154
  S       3.680225     -4.811288      6.411540
  C       4.307811     -5.909419      7.651001
  C       3.783853     -5.986914      8.942694
  C       4.370548     -6.828488      9.876109
  C       5.493912     -7.581499      9.544066
  C       6.025035     -7.490814      8.262233
  C       5.431916     -6.667811      7.313741
  C       1.217732     -3.654389      6.456768
  C      -0.165391     -3.638781      6.578010
  H      -4.641424     -1.201407      2.808194
  H      -3.914337     -0.020557      1.695327
  H      -4.987641     -1.285694      1.068201
  H      -2.663602     -1.933192      0.598968
  H      -2.233484     -1.353043      3.544137
  H      -1.536988     -0.498108      2.147485
  H      -1.626099     -3.767467      3.916291
  H       0.309561     -5.308008      4.030705
  H       5.427066     -5.990713      1.842902
  H       7.555038     -4.771361      2.145419
  H       7.563685     -2.513902      3.186189
  H       5.423384     -1.511965      3.954122
  H       3.306284     -2.750765      3.700336
  H       2.386090     -2.915963      1.133304
  H       0.516745     -1.301168      1.142365
  H      -8.626817     -4.094796      5.361294
  H      -7.508481     -5.467900      5.465940
  H      -8.555881     -5.276832      4.048377
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  H      -6.634965     -2.152325      2.889805
  H      -8.230164     -2.283853      3.657021
  H      -6.124145     -3.241942      0.813616
  H      -6.960391     -4.280308     -1.278152
  H     -11.676201     -6.620783     -3.242722
  H     -12.760673     -8.787686     -2.761598
  H     -12.029717    -10.143838     -0.810790
  H     -10.177977     -9.322005      0.626780
  H      -9.066545     -7.177579      0.123515
  H     -10.842453     -4.707030      0.500788
  H      -9.995630     -3.701797      2.586979
  H      -5.236478     -6.517730      6.407687
  H      -5.102422     -4.753397      6.424891
  H      -4.759126     -5.685939      7.904549
  H      -2.827358     -6.775657      6.676974
  H      -2.540747     -4.943349      8.240266
  H      -2.749732     -3.737849      6.962195
  H      -0.678586     -6.879592      7.387224
  H       1.762398     -6.945060      7.103765
  H       2.915814     -5.390549      9.210560
  H       3.952489     -6.887135     10.877956
  H       5.950861     -8.235778     10.281215
  H       6.899467     -8.076405      7.989800
  H       5.832883     -6.610148      6.304420
  H       1.755574     -2.745161      6.199970
  H      -0.703691     -2.707318      6.414042
  N      -3.853903     -2.829576      4.795143
  N      -3.872770     -1.809056      5.606546
  H      -4.741085     -1.467052      6.007980
  H      -3.021751     -1.314129      5.850139
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.213536727591
  N      -3.366465     -3.416439      1.909983
  C      -3.014708     -4.296344      0.807244
  C      -2.817539     -5.724841      1.284209
  N      -3.812224     -6.068996      2.317802
  C      -5.177707     -6.230171      1.769135
  C      -6.183070     -5.929925      2.860564
  N      -5.790155     -4.700767      3.535830
  Mo     -3.874767     -4.300157      3.658293
  N      -3.050925     -5.654687      4.918208
  C      -2.462087     -6.779383      4.222499
  C      -3.395755     -7.244976      3.117173
  H      -2.275767     -7.624199      4.910662
  H      -1.476644     -6.525832      3.783762
  H      -4.300561     -7.679195      3.564298
  H      -2.932160     -8.002321      2.457786
  H      -7.178409     -5.840683      2.395404
  H      -6.246796     -6.778349      3.573062
  H      -5.298825     -5.502339      0.957314
  H      -5.308920     -7.244865      1.349970
  H      -2.066007     -3.976296      0.335716
  H      -3.782164     -4.254974      0.002889
  H      -1.829036     -5.819312      1.753392
  H      -2.873729     -6.440408      0.441008
  C      -4.248589     -1.086480      1.835910
  C      -3.051311     -2.014005      1.641153
  C      -1.862729     -1.492777      2.491367
  C      -0.685762     -2.415416      2.484444
  C      -0.707805     -3.570422      3.275934
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  C       1.477194     -4.224077      2.469701
  S       2.786746     -5.422906      2.461965
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  C       5.463061     -4.995744      2.242851
  C       6.665638     -4.331255      2.488466
  C       6.673800     -3.112697      3.171737
  C       5.466026     -2.570630      3.621541
  C       4.262592     -3.239101      3.403802
  C       1.503446     -3.085511      1.649512
  C       0.438965     -2.187508      1.676407
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  C      -6.856732     -3.899257      4.132439
  C      -7.436881     -2.843881      3.142470
  C      -7.994215     -3.393831      1.862283
  C      -7.168292     -3.543819      0.738627
  C      -7.640327     -4.135046     -0.433409
  C      -8.972455     -4.559404     -0.518878
  S      -9.560731     -5.213943     -2.061081
  C     -10.340264     -6.741148     -1.598888
  C     -11.370694     -7.210105     -2.428231
  C     -11.974170     -8.440570     -2.165681
  C     -11.575390     -9.203370     -1.065433
  C     -10.554781     -8.729588     -0.235124
  C      -9.929957     -7.511483     -0.500877
  C      -9.823594     -4.378591      0.582420
  C      -9.331799     -3.813798      1.755934
  C      -4.646973     -5.674541      6.814095
  C      -3.180735     -5.752937      6.366035
  C      -2.352883     -4.711782      7.151904
  C      -0.864632     -4.747397      6.929927
  C      -0.137153     -5.940641      7.090303
  C       1.247289     -5.976192      6.957645
  C       1.957529     -4.793726      6.695883
  S       3.716148     -4.762788      6.467860
  C       4.337515     -5.882444      7.694906
  C       3.802254     -5.984214      8.988006
  C       4.390823     -6.839709      9.918000
  C       5.527963     -7.582268      9.582377
  C       6.069239     -7.468748      8.299913
  C       5.472359     -6.634257      7.353330
  C       1.248470     -3.598171      6.524128
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  H      -4.639649     -1.207715      2.855937
  H      -3.957375     -0.032849      1.701561
  H      -5.053621     -1.312550      1.122942
  H      -2.732490     -1.950213      0.583315
  H      -2.229125     -1.365557      3.521113
  H      -1.575373     -0.500488      2.110259
  H      -1.587702     -3.757485      3.906179
  H       0.363515     -5.312772      3.968910
  H       5.457653     -5.936961      1.689132
  H       7.600494     -4.763526      2.126092
  H       7.613419     -2.587619      3.350542
  H       5.460454     -1.625078      4.167524
  H       3.328639     -2.824385      3.783032
  H       2.364367     -2.900184      1.005380
  H       0.474599     -1.292379      1.049252
  H      -8.624879     -4.102882      5.370525
  H      -7.509468     -5.487807      5.468228
  H      -8.564242     -5.284673      4.048821
  H      -6.379682     -3.304489      4.924914
  H      -6.619880     -2.148375      2.908151
  H      -8.214312     -2.274475      3.679152
  H      -6.125132     -3.227636      0.805210
  H      -6.976348     -4.277270     -1.288374
  H     -11.701751     -6.604351     -3.274225
  H     -12.774580     -8.795184     -2.817993
  H     -12.058565    -10.158231     -0.852838
  H     -10.231635     -9.319220      0.625298
  H      -9.125728     -7.154199      0.143578
  H     -10.868992     -4.684130      0.514521
  H     -10.003758     -3.681214      2.607482
  H      -5.224786     -6.514156      6.401460
  H      -5.097657     -4.741104      6.447195
  H      -4.734577     -5.697734      7.911925
  H      -2.803731     -6.752130      6.657565
  H      -2.543871     -4.905830      8.222794
  H      -2.744459     -3.707051      6.937320
  H      -0.668721     -6.867119      7.320986
  H       1.785319     -6.919115      7.071144
  H       2.924804     -5.395943      9.259823
  H       3.963790     -6.916721     10.920017
  H       5.986307     -8.247072     10.316276
  H       6.952488     -8.048024      8.023686
  H       5.878119     -6.565131      6.341948
  H       1.790168     -2.676269      6.303585
  H      -0.684961     -2.650616      6.474640
  N      -3.881344     -2.859014      4.772271
  N      -3.904832     -1.836532      5.585104
  H      -4.779002     -1.490999      5.986842
  H      -3.051272     -1.333605      5.834281
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.213555905807
  N      -3.375174     -3.383358      1.901987
  C      -3.022896     -4.262100      0.790613
  C      -2.828201     -5.695757      1.261284
  N      -3.826321     -6.043230      2.296873
  C      -5.196463     -6.194696      1.744728
  C      -6.205998     -5.897118      2.836511
  N      -5.806723     -4.672954      3.531408
  Mo     -3.886516     -4.270049      3.655565
  N      -3.054694     -5.637741      4.906222
  C      -2.469629     -6.766352      4.202116
  C      -3.409115     -7.226079      3.094040
  H      -2.281966     -7.615215      4.884343
  H      -1.485404     -6.513023      3.761009
  H      -4.314279     -7.658661      3.542089
  H      -2.948801     -7.984707      2.434239
  H      -7.199288     -5.799826      2.368844
  H      -6.275277     -6.752528      3.539934
  H      -5.313393     -5.457414      0.940658
  H      -5.333188     -7.203548      1.314322
  H      -2.074763     -3.942466      0.318595
  H      -3.790801     -4.216128     -0.012581
  H      -1.839998     -5.789841      1.731298
  H      -2.880701     -6.408048      0.415403
  C      -4.249416     -1.048590      1.831819
  C      -3.054012     -1.978254      1.634689
  C      -1.864354     -1.462269      2.488309
  C      -0.694791     -2.395213      2.488084
  C      -0.729882     -3.552332      3.274893
  C       0.338766     -4.447743      3.300868
  C       1.456707     -4.220012      2.487813
  S       2.756891     -5.427683      2.490368
  C       4.233824     -4.471029      2.712189
  C       5.442841     -5.055290      2.303311
  C       6.650929     -4.391374      2.523486
  C       6.667033     -3.134439      3.133663
  C       5.460579     -2.551382      3.534215
  C       4.250258     -3.214590      3.337216
  C       1.491695     -3.085033      1.661431
  C       0.433919     -2.178923      1.682088
  C      -7.954678     -4.745355      4.807119
  C      -6.877440     -3.882342      4.144539
  C      -7.480876     -2.828269      3.166703
  C      -8.037690     -3.380048      1.886669
  C      -7.216191     -3.515275      0.757579
  C      -7.691448     -4.095957     -0.419053
  C      -9.019705     -4.533882     -0.499845
  S      -9.606756     -5.191225     -2.040406
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  C     -11.336748     -7.256703     -2.405986
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  C     -10.428584     -8.766310     -0.241933
  C      -9.854835     -7.522297     -0.504129
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  C      -4.637367     -5.656437      6.815760
  C      -3.175843     -5.748969      6.357717
  C      -2.332664     -4.722952      7.151269
  C      -0.843530     -4.773296      6.929070
  C      -0.129376     -5.975636      7.081954
  C       1.253593     -6.028105      6.939218
  C       1.977745     -4.854806      6.672092
  S       3.735111     -4.844104      6.436281
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  H      -4.639090     -1.167306      2.852780
  H      -3.957081      0.004135      1.693452
  H      -5.056577     -1.274353      1.121497
  H      -2.732717     -1.909015      0.578211
  H      -2.235321     -1.329412      3.515565
  H      -1.565353     -0.475043      2.103378
  H      -1.614781     -3.738292      3.897137
  H       0.323191     -5.302851      3.978066
  H       5.433049     -6.029575      1.810361
  H       7.584478     -4.857415      2.202328
  H       7.611327     -2.612522      3.295301
  H       5.460854     -1.574618      4.022042
  H       3.316516     -2.763052      3.675349
  H       2.354996     -2.908456      1.018515
  H       0.477886     -1.286421      1.051763
  H      -8.632763     -4.110006      5.395840
  H      -7.497662     -5.478930      5.486121
  H      -8.565552     -5.292422      4.074645
  H      -6.401068     -3.285302      4.935423
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  H      -8.263586     -2.275478      3.712634
  H      -6.175072     -3.191494      0.820758
  H      -7.032268     -4.219869     -1.280534
  H     -11.701740     -6.657540     -3.242541
  H     -12.687203     -8.889124     -2.789137
  H     -11.888433    -10.244127     -0.850148
  H     -10.069028     -9.352121      0.606418
  H      -9.053992     -7.141637      0.131221
  H     -10.908255     -4.686342      0.544775
  H     -10.041116     -3.688673      2.639382
  H      -5.230809     -6.478054      6.388944
  H      -5.076574     -4.709201      6.471073
  H      -4.718563     -5.702281      7.913151
  H      -2.808719     -6.754407      6.639661
  H      -2.526572     -4.917564      8.221486
  H      -2.709768     -3.712758      6.937297
  H      -0.670375     -6.895899      7.315769
  H       1.779838     -6.976669      7.049823
  H       2.902403     -5.435790      9.225910
  H       3.927795     -6.915857     10.930720
  H       5.976458     -8.232642     10.387246
  H       6.982890     -8.060539      8.109569
  H       5.927130     -6.614159      6.385589
  H       1.835724     -2.734936      6.285815
  H      -0.638449     -2.677277      6.481653
  N      -3.882826     -2.847909      4.754118
  N      -3.907259     -1.823916      5.570827
  H      -4.784056     -1.460919      5.947955
  H      -3.053383     -1.330365      5.830943
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.214800784532
  N      -3.381817     -3.369527      1.919920
  C      -3.036789     -4.238772      0.804618
  C      -2.828168     -5.670263      1.271328
  N      -3.824326     -6.033060      2.298482
  C      -5.191124     -6.192610      1.750950
  C      -6.200122     -5.904244      2.846265
  N      -5.811295     -4.677762      3.533939
  Mo     -3.897993     -4.262904      3.662404
  N      -3.044342     -5.621489      4.900736
  C      -2.455591     -6.742411      4.196537
  C      -3.396673     -7.208933      3.093091
  H      -2.261056     -7.589065      4.880009
  H      -1.473434     -6.486127      3.752721
  H      -4.295702     -7.648335      3.545713
  H      -2.935504     -7.965191      2.430760
  H      -7.197038     -5.819481      2.383488
  H      -6.256976     -6.760218      3.549882
  H      -5.315914     -5.458356      0.946196
  H      -5.323376     -7.202729      1.321235
  H      -2.095942     -3.911839      0.321944
  H      -3.813788     -4.197193      0.009480
  H      -1.840917     -5.754898      1.743548
  H      -2.868030     -6.379383      0.421596
  C      -4.274801     -1.038556      1.892048
  C      -3.081700     -1.961187      1.659296
  C      -1.873704     -1.450736      2.488791
  C      -0.711428     -2.389894      2.457833
  C      -0.735745     -3.541897      3.251383
  C       0.324576     -4.445730      3.245176
  C       1.417053     -4.233820      2.396303
  S       2.702266     -5.457719      2.350056
  C       4.187503     -4.537037      2.654983
  C       5.390629     -5.104408      2.210599
  C       6.604188     -4.476557      2.487536
  C       6.632677     -3.271486      3.191862
  C       5.432295     -2.704112      3.625852
  C       4.215776     -3.332477      3.370497
  C       1.439734     -3.102005      1.568375
  C       0.394084     -2.185184      1.619313
  C      -7.957109     -4.771107      4.814413
  C      -6.882324     -3.898664      4.160839
  C      -7.490486     -2.836963      3.196539
  C      -8.043138     -3.380117      1.912370
  C      -7.219029     -3.505505      0.786048
  C      -7.687029     -4.083902     -0.392365
  C      -9.011674     -4.527598     -0.478932
  S      -9.596142     -5.169357     -2.027077
  C     -10.285813     -6.746967     -1.595111
  C     -11.282372     -7.259565     -2.438477
  C     -11.816734     -8.524768     -2.199809
  C     -11.380994     -9.282390     -1.111307
  C     -10.394472     -8.765853     -0.267572
  C      -9.839506     -7.510577     -0.508163
  C      -9.860166     -4.375747      0.627499
  C      -9.373385     -3.819272      1.805543
  C      -4.613711     -5.653186      6.818759
  C      -3.154750     -5.725647      6.352433
  C      -2.315813     -4.687201      7.129453
  C      -0.827068     -4.744657      6.911787
  C      -0.118688     -5.952816      7.033340
  C       1.263887     -6.005427      6.898541
  C       1.992397     -4.827701      6.672190
  S       3.749880     -4.819884      6.435656
  C       4.357470     -5.899661      7.704250
  C       3.788739     -5.981108      8.983141
  C       4.365227     -6.803013      9.948526
  C       5.522748     -7.532571      9.662720
  C       6.095970     -7.440917      8.393650
  C       5.512756     -6.639452      7.412609
  C       1.303465     -3.616594      6.546946
  C      -0.087250     -3.588217      6.648170
  H      -4.624838     -1.149184      2.926995
  H      -3.993890      0.013588      1.734426
  H      -5.104866     -1.275305      1.213624
  H      -2.788286     -1.882064      0.595135
  H      -2.219507     -1.322861      3.525063
  H      -1.582657     -0.460373      2.107200
  H      -1.604712     -3.721452      3.897284
  H       0.318417     -5.299017      3.921542
  H       5.371877     -6.035756      1.642676
  H       7.532688     -4.929281      2.137332
  H       7.581670     -2.776944      3.398883
  H       5.441408     -1.767159      4.184312
  H       3.286409     -2.892757      3.730212
  H       2.285065     -2.936836      0.900187
  H       0.428085     -1.295592      0.986131
  H      -8.643404     -4.143634      5.400563
  H      -7.499224     -5.502583      5.493734
  H      -8.559371     -5.319439      4.077421
  H      -6.404045     -3.313447      4.958781
  H      -6.690450     -2.120752      2.968655
  H      -8.276006     -2.293294      3.746400
  H      -6.180961     -3.177253      0.852371
  H      -7.023527     -4.201258     -1.250002
  H     -11.642872     -6.660394     -3.275692
  H     -12.590983     -8.912525     -2.862901
  H     -11.808721    -10.266223     -0.918749
  H     -10.043803     -9.349671      0.584591
  H      -9.062235     -7.119247      0.147610
  H     -10.899611     -4.697765      0.559746
  H     -10.043089     -3.708400      2.660491
  H      -5.202724     -6.465759      6.372296
  H      -5.060649     -4.699930      6.503224
  H      -4.689657     -5.727986      7.914042
  H      -2.773539     -6.725793      6.635319
  H      -2.513891     -4.854257      8.203232
  H      -2.690745     -3.682015      6.894966
  H      -0.663049     -6.877174      7.234516
  H       1.787170     -6.958331      6.985648
  H       2.894641     -5.403143      9.216367
  H       3.911772     -6.863917     10.938769
  H       5.971964     -8.169873     10.424446
  H       6.995415     -8.010077      8.155637
  H       5.945273     -6.588389      6.412894
  H       1.858492     -2.695595      6.365624
  H      -0.611901     -2.637711      6.535127
  N      -3.878040     -2.833387      4.765833
  N      -3.908352     -1.814031      5.585480
  H      -4.788878     -1.450907      5.951313
  H      -3.056239     -1.322113      5.847708
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.215039584624
  N      -3.385831     -3.373935      1.957956
  C      -3.027281     -4.249338      0.861849
  C      -2.812952     -5.668107      1.351241
  N      -3.825000     -6.029956      2.355865
  C      -5.177609     -6.202623      1.793438
  C      -6.198610     -5.911119      2.872612
  N      -5.828817     -4.676513      3.539727
  Mo     -3.928550     -4.248363      3.689426
  N      -3.067242     -5.571888      4.944234
  C      -2.478441     -6.702423      4.267889
  C      -3.408952     -7.187897      3.172062
  H      -2.289422     -7.534923      4.970523
  H      -1.492481     -6.459445      3.825081
  H      -4.311876     -7.619789      3.625559
  H      -2.943827     -7.956265      2.525402
  H      -7.191895     -5.843887      2.398632
  H      -6.254898     -6.758557      3.587375
  H      -5.296233     -5.481740      0.974935
  H      -5.300287     -7.219848      1.376150
  H      -2.084939     -3.921899      0.381763
  H      -3.798262     -4.225851      0.059045
  H      -1.835334     -5.737468      1.845685
  H      -2.825591     -6.386788      0.507977
  C      -4.306969     -1.052483      1.922080
  C      -3.107381     -1.966477      1.689788
  C      -1.897268     -1.441148      2.508901
  C      -0.727117     -2.371695      2.481398
  C      -0.741804     -3.511429      3.296395
  C       0.323738     -4.412220      3.291066
  C       1.409612     -4.206351      2.431073
  S       2.712495     -5.413339      2.398465
  C       4.183471     -4.457257      2.665116
  C       5.403258     -5.060383      2.320750
  C       6.606173     -4.404461      2.582714
  C       6.608048     -3.135242      3.167769
  C       5.391356     -2.531841      3.497044
  C       4.184131     -3.187641      3.259022
  C       1.423937     -3.083969      1.589052
  C       0.371990     -2.171668      1.632606
  C      -7.986551     -4.752419      4.799850
  C      -6.899465     -3.890286      4.150920
  C      -7.488863     -2.832047      3.170453
  C      -8.029397     -3.383273      1.883512
  C      -7.191266     -3.525679      0.768285
  C      -7.645420     -4.122602     -0.407536
  C      -8.971211     -4.563007     -0.505010
  S      -9.542933     -5.220884     -2.052401
  C     -10.235930     -6.795934     -1.612643
  C     -11.205353     -7.329236     -2.476513
  C     -11.735145     -8.597032     -2.235241
  C     -11.324812     -9.335604     -1.122465
  C     -10.368565     -8.796970     -0.256630
  C      -9.816647     -7.539295     -0.499949
  C      -9.833748     -4.393762      0.588968
  C      -9.360096     -3.821630      1.766523
  C      -4.612248     -5.510402      6.879834
  C      -3.161836     -5.624530      6.397128
  C      -2.283697     -4.579139      7.113187
  C      -0.800130     -4.707586      6.883267
  C      -0.139038     -5.940960      7.024527
  C       1.239677     -6.052162      6.873611
  C       2.012006     -4.910378      6.608839
  S       3.763661     -4.989293      6.334269
  C       4.348563     -6.071617      7.613393
  C       3.790124     -6.115462      8.899799
  C       4.351124     -6.940925      9.873289
  C       5.483181     -7.711157      9.587707
  C       6.045542     -7.657829      8.310348
  C       5.476153     -6.854314      7.321356
  C       1.371079     -3.673719      6.468174
  C      -0.017321     -3.586735      6.585177
  H      -4.641181     -1.145658      2.964607
  H      -4.036654     -0.000248      1.740831
  H      -5.143783     -1.309985      1.258023
  H      -2.825079     -1.893193      0.621684
  H      -2.237598     -1.308547      3.546874
  H      -1.618521     -0.447697      2.123814
  H      -1.605609     -3.680443      3.953493
  H       0.329476     -5.254117      3.982614
  H       5.406173     -6.042310      1.842567
  H       7.548099     -4.886016      2.312378
  H       7.549458     -2.618931      3.361844
  H       5.378945     -1.543835      3.961733
  H       3.240846     -2.717598      3.537544
  H       2.268473     -2.921919      0.917168
  H       0.397958     -1.288981      0.987788
  H      -8.680917     -4.115478      5.367449
  H      -7.540331     -5.476313      5.496528
  H      -8.579697     -5.309298      4.060535
  H      -6.421777     -3.306111      4.950816
  H      -6.682665     -2.119294      2.948147
  H      -8.278411     -2.278224      3.705403
  H      -6.151956     -3.199785      0.842331
  H      -6.968712     -4.257237     -1.253455
  H     -11.549127     -6.743748     -3.331772
  H     -12.487712     -9.001233     -2.915105
  H     -11.750082    -10.321349     -0.927798
  H     -10.038748     -9.365003      0.615759
  H      -9.062839     -7.130763      0.173747
  H     -10.874057     -4.714333      0.511946
  H     -10.040545     -3.698129      2.612641
  H      -5.225953     -6.312919      6.446954
  H      -5.039368     -4.547799      6.561176
  H      -4.676572     -5.571429      7.977817
  H      -2.795601     -6.622702      6.705972
  H      -2.478257     -4.675447      8.197184
  H      -2.624375     -3.573753      6.828940
  H      -0.717012     -6.839339      7.252306
  H       1.726719     -7.023879      6.978049
  H       2.916309     -5.505716      9.133193
  H       3.905466     -6.972265     10.869702
  H       5.920516     -8.351107     10.355752
  H       6.924097     -8.260468      8.071582
  H       5.897825     -6.836296      6.314321
  H       1.960204     -2.778623      6.261456
  H      -0.505739     -2.617787      6.453972
  N      -3.911176     -2.790226      4.780732
  N      -3.971472     -1.764315      5.587033
  H      -4.867583     -1.401698      5.921793
  H      -3.128241     -1.257632      5.858047
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.216348461655
  N      -3.400366     -3.343836      1.945633
  C      -3.051740     -4.212911      0.836153
  C      -2.828758     -5.636086      1.314198
  N      -3.835834     -6.008905      2.323530
  C      -5.193883     -6.178328      1.766411
  C      -6.212652     -5.896469      2.852855
  N      -5.839944     -4.665046      3.533806
  Mo     -3.936794     -4.229269      3.678450
  N      -3.056323     -5.563608      4.914771
  C      -2.471407     -6.693227      4.225937
  C      -3.410648     -7.172708      3.131123
  H      -2.277683     -7.530792      4.920864
  H      -1.488338     -6.447982      3.778449
  H      -4.309720     -7.607409      3.589167
  H      -2.950010     -7.938555      2.478704
  H      -7.207943     -5.827481      2.383342
  H      -6.264246     -6.750563      3.559601
  H      -5.317443     -5.449004      0.956404
  H      -5.319190     -7.190729      1.338929
  H      -2.116705     -3.881204      0.345360
  H      -3.832855     -4.186173      0.043736
  H      -1.848772     -5.701471      1.804202
  H      -2.838482     -6.349109      0.466351
  C      -4.319794     -1.019111      1.931452
  C      -3.124012     -1.933190      1.680969
  C      -1.904370     -1.414866      2.490932
  C      -0.743314     -2.356218      2.455686
  C      -0.760840     -3.495505      3.270123
  C       0.299139     -4.402806      3.260151
  C       1.376626     -4.209393      2.387631
  S       2.666667     -5.428839      2.339215
  C       4.143030     -4.502364      2.670798
  C       5.361712     -5.114122      2.338018
  C       6.567299     -4.481113      2.639222
  C       6.574526     -3.227649      3.256756
  C       5.359642     -2.616214      3.576354
  C       4.148752     -3.247650      3.295577
  C       1.388994     -3.091562      1.539467
  C       0.347181     -2.169119      1.593458
  C      -7.984797     -4.775181      4.816620
  C      -6.913804     -3.894887      4.166508
  C      -7.524509     -2.832329      3.204166
  C      -8.067441     -3.378433      1.916167
  C      -7.236163     -3.501878      0.793867
  C      -7.694257     -4.088063     -0.385672
  C      -9.016013     -4.540622     -0.477719
  S      -9.592689     -5.189760     -2.026141
  C     -10.234945     -6.788909     -1.598237
  C     -11.168571     -7.356319     -2.479438
  C     -11.660014     -8.640375     -2.245165
  C     -11.245496     -9.363448     -1.124017
  C     -10.324149     -8.791768     -0.242038
  C      -9.811403     -7.516296     -0.476841
  C      -9.871448     -4.391766      0.624547
  C      -9.394631     -3.827625      1.804165
  C      -4.570766     -5.508810      6.875991
  C      -3.128696     -5.626335      6.371295
  C      -2.237496     -4.587607      7.082441
  C      -0.754732     -4.725808      6.849044
  C      -0.108133     -5.970522      6.947513
  C       1.268776     -6.092155      6.793341
  C       2.055382     -4.951481      6.570329
  S       3.806849     -5.044107      6.300954
  C       4.382874     -6.076364      7.624591
  C       3.806684     -6.082026      8.903746
  C       4.359522     -6.870038      9.911922
  C       5.500313     -7.641321      9.668311
  C       6.079879     -7.626642      8.397917
  C       5.520227     -6.859675      7.375361
  C       1.429621     -3.703367      6.473476
  C       0.042166     -3.604349      6.593015
  H      -4.635474     -1.105570      2.979917
  H      -4.053616      0.031561      1.737349
  H      -5.167978     -1.280851      1.284533
  H      -2.852741     -1.851359      0.610809
  H      -2.237511     -1.279739      3.530735
  H      -1.618867     -0.424887      2.102720
  H      -1.622635     -3.662718      3.929606
  H       0.302511     -5.244926      3.951914
  H       5.362003     -6.084650      1.837909
  H       7.507606     -4.969311      2.376844
  H       7.518263     -2.730252      3.483704
  H       5.350882     -1.640094      4.064776
  H       3.206833     -2.769370      3.563696
  H       2.225292     -2.940852      0.855467
  H       0.372999     -1.289553      0.944962
  H      -8.687494     -4.150636      5.387309
  H      -7.525342     -5.492695      5.510727
  H      -8.570875     -5.340480      4.078448
  H      -6.436033     -3.314570      4.968760
  H      -6.729256     -2.107480      2.982434
  H      -8.317008     -2.295421      3.751267
  H      -6.199623     -3.167321      0.863049
  H      -7.023413     -4.204032     -1.238544
  H     -11.514757     -6.785078     -3.342829
  H     -12.384925     -9.070697     -2.938299
  H     -11.639971    -10.362720     -0.935927
  H      -9.991566     -9.346952      0.637046
  H      -9.085009     -7.081500      0.210209
  H     -10.908568     -4.722416      0.552164
  H     -10.069547     -3.719373      2.656271
  H      -5.200452     -6.287024      6.422983
  H      -4.989169     -4.530675      6.596587
  H      -4.622036     -5.607811      7.971488
  H      -2.762513     -6.627567      6.669533
  H      -2.430024     -4.675501      8.167309
  H      -2.569743     -3.581275      6.792661
  H      -0.695886     -6.869459      7.143854
  H       1.743915     -7.071703      6.864679
  H       2.925697     -5.471641      9.104523
  H       3.899955     -6.871329     10.902060
  H       5.931142     -8.251473     10.463220
  H       6.965706     -8.229975      8.191745
  H       5.957377     -6.871447      6.375548
  H       2.030151     -2.808186      6.304376
  H      -0.434180     -2.625891      6.497466
  N      -3.906301     -2.787268      4.766615
  N      -3.974294     -1.765260      5.581126
  H      -4.873876     -1.390357      5.889204
  H      -3.135292     -1.254637      5.852007
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.217178347720
  N      -3.413496     -3.317613      1.933462
  C      -3.075673     -4.183447      0.818506
  C      -2.848992     -5.607973      1.291503
  N      -3.853045     -5.985898      2.300664
  C      -5.212823     -6.150022      1.747870
  C      -6.228959     -5.871721      2.838411
  N      -5.850461     -4.646666      3.526604
  Mo     -3.946911     -4.209663      3.662306
  N      -3.051144     -5.543553      4.885639
  C      -2.477150     -6.677257      4.193890
  C      -3.426470     -7.150813      3.104328
  H      -2.286027     -7.517215      4.886523
  H      -1.494360     -6.439381      3.741845
  H      -4.323989     -7.581142      3.569170
  H      -2.973641     -7.920110      2.450652
  H      -7.224927     -5.798237      2.371591
  H      -6.280767     -6.729892      3.539881
  H      -5.338136     -5.415720      0.942913
  H      -5.343452     -7.159241      1.314502
  H      -2.145383     -3.851766      0.318954
  H      -3.864139     -4.155223      0.033473
  H      -1.868085     -5.669960      1.779918
  H      -2.855049     -6.317845      0.441010
  C      -4.326558     -0.989758      1.928288
  C      -3.135000     -1.907484      1.669919
  C      -1.907226     -1.391656      2.472212
  C      -0.749311     -2.336789      2.426750
  C      -0.764019     -3.476676      3.239792
  C       0.291171     -4.389291      3.215027
  C       1.358423     -4.200719      2.329857
  S       2.643658     -5.424564      2.263913
  C       4.116467     -4.521395      2.667674
  C       5.338074     -5.137462      2.353786
  C       6.540391     -4.524812      2.703727
  C       6.542882     -3.288421      3.354935
  C       5.325865     -2.673569      3.656952
  C       4.116873     -3.283912      3.324982
  C       1.366200     -3.083038      1.481653
  C       0.330351     -2.154850      1.550118
  C      -7.978004     -4.766779      4.839351
  C      -6.917174     -3.882849      4.177911
  C      -7.543135     -2.817547      3.228018
  C      -8.103534     -3.362027      1.946338
  C      -7.290510     -3.481099      0.810258
  C      -7.768092     -4.062640     -0.364210
  C      -9.089837     -4.518288     -0.435082
  S      -9.691291     -5.171177     -1.972917
  C     -10.225327     -6.813677     -1.559169
  C     -11.181817     -7.400248     -2.402565
  C     -11.600241     -8.711451     -2.179275
  C     -11.086665     -9.446055     -1.107811
  C     -10.140762     -8.856999     -0.264713
  C      -9.702665     -7.552002     -0.488256
  C      -9.927434     -4.372814      0.680953
  C      -9.432349     -3.810705      1.853938
  C      -4.536994     -5.458912      6.863800
  C      -3.102867     -5.601025      6.343855
  C      -2.190671     -4.569776      7.039401
  C      -0.708479     -4.725202      6.806269
  C      -0.076144     -5.978990      6.875972
  C       1.300215     -6.111160      6.725536
  C       2.100404     -4.974240      6.536880
  S       3.854750     -5.086817      6.291233
  C       4.393247     -6.116782      7.632791
  C       3.750213     -6.157247      8.878767
  C       4.272019     -6.942693      9.905278
  C       5.445695     -7.677953      9.713417
  C       6.090731     -7.629215      8.475870
  C       5.564870     -6.863245      7.435161
  C       1.489252     -3.717381      6.468619
  C       0.102446     -3.606246      6.584285
  H      -4.634484     -1.068274      2.979253
  H      -4.058879      0.058349      1.723373
  H      -5.180061     -1.253429      1.289876
  H      -2.871862     -1.821650      0.598089
  H      -2.232590     -1.257451      3.514511
  H      -1.621062     -0.402557      2.082822
  H      -1.620465     -3.641220      3.906698
  H       0.298446     -5.233535      3.903854
  H       5.343239     -6.096613      1.832528
  H       7.482606     -5.016423      2.455628
  H       7.484550     -2.807807      3.622058
  H       5.312748     -1.710898      4.170941
  H       3.173192     -2.802709      3.579586
  H       2.193595     -2.938196      0.785907
  H       0.351435     -1.275922      0.900919
  H      -8.678338     -4.144504      5.415046
  H      -7.508322     -5.479968      5.530781
  H      -8.567498     -5.336834      4.107961
  H      -6.430591     -3.305387      4.976946
  H      -6.751859     -2.091338      2.996921
  H      -8.329488     -2.284587      3.787306
  H      -6.253525     -3.145579      0.862448
  H      -7.111961     -4.172612     -1.229030
  H     -11.602550     -6.823097     -3.227910
  H     -12.344229     -9.155790     -2.842419
  H     -11.422719    -10.467877     -0.928764
  H      -9.730614     -9.420513      0.575211
  H      -8.957354     -7.103624      0.168192
  H     -10.964709     -4.705537      0.624625
  H     -10.093431     -3.705425      2.716936
  H      -5.186146     -6.215757      6.402906
  H      -4.936986     -4.468017      6.603862
  H      -4.580245     -5.575072      7.957727
  H      -2.749347     -6.606133      6.643232
  H      -2.381311     -4.636899      8.126066
  H      -2.510080     -3.563545      6.735272
  H      -0.673164     -6.876363      7.047305
  H       1.764901     -7.096894      6.774754
  H       2.842161     -5.575692      9.039645
  H       3.760699     -6.970891     10.869101
  H       5.851497     -8.286310     10.522478
  H       7.003488     -8.203800      8.309772
  H       6.056344     -6.846762      6.461090
  H       2.101131     -2.824941      6.330505
  H      -0.361728     -2.620062      6.514427
  N      -3.895353     -2.766254      4.751017
  N      -3.985141     -1.748378      5.568708
  H      -4.893910     -1.365675      5.839476
  H      -3.157049     -1.214829      5.827075
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.218541038001
  N      -3.416744     -3.315065      1.907989
  C      -3.085841     -4.172370      0.784349
  C      -2.852885     -5.600460      1.244985
  N      -3.852226     -5.991732      2.251490
  C      -5.212607     -6.152804      1.701670
  C      -6.229208     -5.886596      2.795916
  N      -5.847172     -4.672549      3.499600
  Mo     -3.944389     -4.226169      3.626232
  N      -3.026785     -5.560337      4.828787
  C      -2.461964     -6.696481      4.132179
  C      -3.421386     -7.159274      3.045903
  H      -2.276706     -7.542916      4.818118
  H      -1.478125     -6.464395      3.678938
  H      -4.316734     -7.586816      3.517121
  H      -2.974516     -7.930488      2.390737
  H      -7.224256     -5.806907      2.329291
  H      -6.282188     -6.752165      3.487715
  H      -5.341621     -5.408515      0.906737
  H      -5.346236     -7.156290      1.256252
  H      -2.160120     -3.836659      0.279809
  H      -3.879781     -4.141066      0.005172
  H      -1.870804     -5.656041      1.732145
  H      -2.850885     -6.302533      0.388229
  C      -4.333746     -0.991448      1.902827
  C      -3.137383     -1.906136      1.648829
  C      -1.909789     -1.383611      2.454314
  C      -0.744841     -2.322230      2.402656
  C      -0.749944     -3.468518      3.206562
  C       0.307229     -4.377546      3.163801
  C       1.368271     -4.175969      2.275510
  S       2.664805     -5.387361      2.198679
  C       4.116451     -4.495396      2.692641
  C       5.347994     -5.119618      2.437850
  C       6.534490     -4.519721      2.853812
  C       6.513652     -3.288932      3.516053
  C       5.288066     -2.667912      3.760709
  C       4.092325     -3.264548      3.360229
  C       1.367624     -3.051473      1.436255
  C       0.327381     -2.128641      1.519018
  C      -7.954457     -4.813430      4.842828
  C      -6.906359     -3.921188      4.172519
  C      -7.548352     -2.845460      3.242649
  C      -8.128234     -3.377461      1.963960
  C      -7.338687     -3.474262      0.809197
  C      -7.840934     -4.035506     -0.365470
  C      -9.162220     -4.494380     -0.414672
  S      -9.799756     -5.137682     -1.942997
  C     -10.313146     -6.785476     -1.522608
  C     -11.256671     -7.388758     -2.369044
  C     -11.667033     -8.700173     -2.134868
  C     -11.156428     -9.420042     -1.051810
  C     -10.221430     -8.815395     -0.208353
  C      -9.792873     -7.508633     -0.440984
  C      -9.976538     -4.369552      0.720336
  C      -9.458667     -3.824438      1.891392
  C      -4.475755     -5.432371      6.825832
  C      -3.052288     -5.615972      6.288603
  C      -2.111631     -4.599428      6.968840
  C      -0.628031     -4.765778      6.739779
  C      -0.000907     -6.023558      6.771694
  C       1.377099     -6.154020      6.630278
  C       2.182948     -5.014418      6.492037
  S       3.943557     -5.141193      6.289613
  C       4.440349     -6.126309      7.681358
  C       3.764651     -6.126500      8.910400
  C       4.254886     -6.884181      9.973029
  C       5.426524     -7.633545      9.833663
  C       6.104213     -7.624029      8.612553
  C       5.613445     -6.882913      7.537938
  C       1.576356     -3.754467      6.456093
  C       0.189000     -3.642702      6.562818
  H      -4.651558     -1.065405      2.950672
  H      -4.066794      0.055471      1.691068
  H      -5.181194     -1.261234      1.259261
  H      -2.873376     -1.811496      0.578241
  H      -2.235976     -1.256514      3.497098
  H      -1.627908     -0.393420      2.065661
  H      -1.602798     -3.640339      3.875630
  H       0.324219     -5.229444      3.842272
  H       5.372527     -6.078866      1.917471
  H       7.484080     -5.018097      2.651987
  H       7.443880     -2.819556      3.837029
  H       5.255391     -1.710358      4.283122
  H       3.141572     -2.778309      3.572518
  H       2.189107     -2.900102      0.735120
  H       0.338637     -1.245482      0.875559
  H      -8.650371     -4.197518      5.430184
  H      -7.470356     -5.525812      5.524841
  H      -8.548613     -5.384559      4.116413
  H      -6.412682     -3.348865      4.971170
  H      -6.760247     -2.117381      3.005976
  H      -8.327795     -2.321419      3.819053
  H      -6.302337     -3.134090      0.843316
  H      -7.205726     -4.124263     -1.247978
  H     -11.671332     -6.825205     -3.206624
  H     -12.401413     -9.157398     -2.799797
  H     -11.485987    -10.442463     -0.865234
  H      -9.812853     -9.366851      0.640167
  H      -9.056598     -7.047770      0.216600
  H     -11.013536     -4.705110      0.679481
  H     -10.102154     -3.733543      2.769004
  H      -5.150107     -6.163245      6.360010
  H      -4.848097     -4.427458      6.581089
  H      -4.510881     -5.562136      7.918291
  H      -2.723094     -6.628201      6.589462
  H      -2.299088     -4.646273      8.057051
  H      -2.418100     -3.593335      6.649248
  H      -0.599946     -6.925133      6.906822
  H       1.839191     -7.142082      6.647953
  H       2.857530     -5.534649      9.031078
  H       3.718423     -6.880230     10.923381
  H       5.806400     -8.220955     10.670122
  H       7.017401     -8.208062      8.487385
  H       6.135317     -6.892408      6.579405
  H       2.193978     -2.861277      6.357014
  H      -0.269593     -2.652358      6.525402
  N      -3.868353     -2.780573      4.723717
  N      -4.030684     -1.777630      5.549244
  H      -4.965049     -1.420614      5.769774
  H      -3.237100     -1.198342      5.816372
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.220150328995
  N      -3.422822     -3.303334      1.888199
  C      -3.096264     -4.167718      0.767368
  C      -2.859076     -5.593279      1.233626
  N      -3.855613     -5.984662      2.241768
  C      -5.216098     -6.152144      1.695257
  C      -6.233429     -5.885775      2.789222
  N      -5.850611     -4.672119      3.491041
  Mo     -3.948526     -4.211984      3.605665
  N      -3.013829     -5.532557      4.804507
  C      -2.454725     -6.679687      4.119452
  C      -3.421102     -7.145546      3.041440
  H      -2.277090     -7.523107      4.810842
  H      -1.468508     -6.457654      3.664775
  H      -4.314983     -7.565507      3.522576
  H      -2.977640     -7.925487      2.394026
  H      -7.226927     -5.805631      2.320246
  H      -6.288405     -6.749222      3.483811
  H      -5.349282     -5.407886      0.900142
  H      -5.349443     -7.156248      1.251289
  H      -2.172780     -3.834398      0.257997
  H      -3.893015     -4.141973     -0.009181
  H      -1.876168     -5.638112      1.721900
  H      -2.850160     -6.298477      0.379524
  C      -4.350498     -0.987642      1.854539
  C      -3.145861     -1.899098      1.617115
  C      -1.922641     -1.358097      2.421316
  C      -0.747041     -2.286714      2.378458
  C      -0.736533     -3.425973      3.193726
  C       0.326280     -4.327637      3.149944
  C       1.381572     -4.122489      2.255878
  S       2.691552     -5.320238      2.186400
  C       4.117734     -4.424064      2.741122
  C       5.355413     -5.068297      2.576310
  C       6.522154     -4.467725      3.042194
  C       6.478163     -3.215933      3.664944
  C       5.248154     -2.576165      3.818787
  C       4.069301     -3.172890      3.367442
  C       1.370821     -3.002254      1.410134
  C       0.320854     -2.088648      1.489396
  C      -7.941730     -4.820629      4.853606
  C      -6.905246     -3.924886      4.169417
  C      -7.558621     -2.851935      3.241455
  C      -8.150053     -3.385029      1.967953
  C      -7.373328     -3.479913      0.804186
  C      -7.888399     -4.043573     -0.364655
  C      -9.209937     -4.503421     -0.398120
  S      -9.873324     -5.154159     -1.913907
  C     -10.344402     -6.812293     -1.481795
  C     -11.292952     -7.433970     -2.310167
  C     -11.676016     -8.751763     -2.065659
  C     -11.133152     -9.460763     -0.990396
  C     -10.192014     -8.838649     -0.166923
  C      -9.790635     -7.524501     -0.409967
  C     -10.012022     -4.378732      0.745838
  C      -9.481272     -3.832892      1.911197
  C      -4.411134     -5.318732      6.833439
  C      -3.006914     -5.563308      6.265861
  C      -2.021501     -4.563093      6.903295
  C      -0.543700     -4.774292      6.671593
  C       0.050503     -6.047759      6.684944
  C       1.426347     -6.208785      6.542842
  C       2.260436     -5.087632      6.422910
  S       4.019920     -5.277644      6.241954
  C       4.455436     -6.250737      7.663477
  C       3.735717     -6.236001      8.867181
  C       4.181181     -6.989928      9.952811
  C       5.349544     -7.751477      9.861829
  C       6.071793     -7.755637      8.665657
  C       5.627473     -7.017780      7.568930
  C       1.685256     -3.812755      6.401858
  C       0.300781     -3.668562      6.507962
  H      -4.680516     -1.047154      2.899749
  H      -4.087951      0.057325      1.626254
  H      -5.190599     -1.274045      1.207319
  H      -2.877985     -1.808968      0.547454
  H      -2.252774     -1.225908      3.462252
  H      -1.647901     -0.371515      2.019141
  H      -1.586356     -3.596863      3.865191
  H       0.356485     -5.177316      3.831328
  H       5.398473     -6.046331      2.092627
  H       7.476191     -4.981848      2.911347
  H       7.394133     -2.746591      4.025344
  H       5.195750     -1.602427      4.309408
  H       3.113944     -2.669785      3.509113
  H       2.189030     -2.850163      0.704991
  H       0.320781     -1.209803      0.839400
  H      -8.636770     -4.206782      5.444335
  H      -7.443055     -5.524401      5.534690
  H      -8.536534     -5.401933      4.135291
  H      -6.410659     -3.344901      4.962681
  H      -6.771328     -2.125564      2.995520
  H      -8.334549     -2.329436      3.823743
  H      -6.336965     -3.136798      0.826193
  H      -7.265212     -4.130939     -1.256156
  H     -11.731028     -6.880071     -3.142657
  H     -12.415279     -9.223081     -2.715732
  H     -11.442794    -10.488100     -0.795259
  H      -9.756755     -9.381223      0.674454
  H      -9.049138     -7.050262      0.231988
  H     -11.049585     -4.714413      0.715149
  H     -10.115300     -3.741409      2.795934
  H      -5.120281     -6.028642      6.386618
  H      -4.751434     -4.303215      6.587622
  H      -4.426048     -5.439921      7.927566
  H      -2.708414     -6.580977      6.580330
  H      -2.197118     -4.568741      7.994549
  H      -2.300723     -3.558642      6.550331
  H      -0.569842     -6.937676      6.804533
  H       1.865287     -7.207814      6.542423
  H       2.829709     -5.635814      8.951089
  H       3.610320     -6.973621     10.883182
  H       5.692926     -8.337348     10.715337
  H       6.983907     -8.348745      8.577632
  H       6.186389     -7.036175      6.631126
  H       2.327414     -2.935627      6.314114
  H      -0.132258     -2.666025      6.483475
  N      -3.851367     -2.752784      4.695714
  N      -4.141736     -1.769269      5.512971
  H      -5.112958     -1.467964      5.655883
  H      -3.412498     -1.123964      5.810419
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.221590221088
  N      -3.421185     -3.299265      1.898383
  C      -3.097072     -4.167340      0.777805
  C      -2.863764     -5.593432      1.244297
  N      -3.866389     -5.985235      2.246618
  C      -5.224192     -6.151510      1.692751
  C      -6.246715     -5.885749      2.781915
  N      -5.864533     -4.675771      3.490103
  Mo     -3.961227     -4.211231      3.606406
  N      -3.028771     -5.527714      4.804162
  C      -2.471410     -6.683094      4.128901
  C      -3.436739     -7.145979      3.049128
  H      -2.306726     -7.524979      4.825200
  H      -1.479593     -6.469222      3.681544
  H      -4.333122     -7.560428      3.530894
  H      -2.993658     -7.929908      2.405559
  H      -7.236223     -5.798053      2.305272
  H      -6.311290     -6.750558      3.474339
  H      -5.353306     -5.403816      0.899153
  H      -5.355634     -7.154578      1.245958
  H      -2.170923     -3.836562      0.271911
  H      -3.892110     -4.138748     -0.000441
  H      -1.883062     -5.637458      1.739058
  H      -2.849487     -6.297882      0.389669
  C      -4.350505     -0.986905      1.855137
  C      -3.141463     -1.897445      1.628082
  C      -1.925339     -1.350524      2.437732
  C      -0.744299     -2.271998      2.394418
  C      -0.720124     -3.407596      3.216793
  C       0.342087     -4.309527      3.159952
  C       1.388757     -4.101985      2.254030
  S       2.697966     -5.301122      2.164943
  C       4.119901     -4.417840      2.749643
  C       5.355003     -5.075840      2.611149
  C       6.518438     -4.484334      3.095932
  C       6.475329     -3.227563      3.711085
  C       5.249249     -2.574089      3.836446
  C       4.072152     -3.161586      3.364910
  C       1.371786     -2.978505      1.412581
  C       0.318053     -2.068739      1.498847
  C      -7.954005     -4.833435      4.849972
  C      -6.917818     -3.932856      4.169992
  C      -7.568497     -2.855191      3.245058
  C      -8.160357     -3.381576      1.969070
  C      -7.380771     -3.479744      0.807375
  C      -7.895005     -4.042752     -0.362670
  C      -9.219067     -4.495682     -0.399167
  S      -9.890437     -5.145078     -1.913493
  C     -10.341139     -6.809031     -1.479817
  C     -11.284319     -7.442539     -2.306580
  C     -11.650514     -8.765341     -2.060973
  C     -11.097192     -9.467460     -0.985602
  C     -10.162080     -8.833469     -0.164005
  C      -9.776805     -7.514089     -0.408724
  C     -10.024099     -4.367946      0.743327
  C      -9.493421     -3.825335      1.910676
  C      -4.379950     -5.243299      6.862170
  C      -2.994232     -5.531307      6.266266
  C      -1.979490     -4.538802      6.865005
  C      -0.508061     -4.781522      6.634524
  C       0.064105     -6.064383      6.637410
  C       1.438445     -6.244519      6.491030
  C       2.288973     -5.134655      6.375399
  S       4.044230     -5.365307      6.184629
  C       4.472916     -6.295756      7.637083
  C       3.763960     -6.232065      8.845679
  C       4.207650     -6.958608      9.951512
  C       5.363167     -7.741192      9.876103
  C       6.075703     -7.793607      8.674283
  C       5.633420     -7.083764      7.558145
  C       1.733771     -3.850957      6.366236
  C       0.352379     -3.686657      6.476683
  H      -4.691129     -1.043106      2.897722
  H      -4.090199      0.058437      1.624380
  H      -5.184709     -1.280499      1.202077
  H      -2.865183     -1.806948      0.560638
  H      -2.258668     -1.222334      3.478482
  H      -1.656562     -0.364057      2.031144
  H      -1.564671     -3.575709      3.895846
  H       0.381300     -5.164317      3.835384
  H       5.396938     -6.057994      2.134942
  H       7.470160     -5.008613      2.986480
  H       7.389474     -2.765785      4.086771
  H       5.196606     -1.595553      4.318550
  H       3.119287     -2.645485      3.479631
  H       2.185610     -2.824198      0.702186
  H       0.309673     -1.189488      0.848720
  H      -8.650616     -4.224488      5.444289
  H      -7.450901     -5.538878      5.527017
  H      -8.546148     -5.413582      4.127929
  H      -6.428100     -3.352825      4.967548
  H      -6.775992     -2.132874      3.002236
  H      -8.343533     -2.332367      3.828635
  H      -6.342444     -3.141389      0.833804
  H      -7.271101     -4.135800     -1.253622
  H     -11.731018     -6.893634     -3.138352
  H     -12.385950     -9.246085     -2.709253
  H     -11.395296    -10.498390     -0.789050
  H      -9.718240     -9.370253      0.677170
  H      -9.039510     -7.030658      0.232019
  H     -11.063585     -4.698228      0.708580
  H     -10.129019     -3.731667      2.794575
  H      -5.116023     -5.941208      6.439289
  H      -4.699905     -4.221720      6.614630
  H      -4.371087     -5.354019      7.957570
  H      -2.715305     -6.551501      6.592661
  H      -2.144987     -4.510619      7.957721
  H      -2.239770     -3.539050      6.480805
  H      -0.570328     -6.946365      6.748730
  H       1.863225     -7.249863      6.478902
  H       2.866948     -5.616450      8.918677
  H       3.644479     -6.903527     10.885634
  H       5.704339     -8.306361     10.744844
  H       6.978009     -8.403901      8.597560
  H       6.184835     -7.140272      6.616870
  H       2.390972     -2.984873      6.276147
  H      -0.065937     -2.677333      6.455559
  N      -3.854255     -2.747217      4.700799
  N      -4.322826     -1.811505      5.498160
  H      -5.328016     -1.594202      5.529185
  H      -3.694174     -1.092486      5.850733
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.222665501824
  N      -3.419868     -3.291576      1.894639
  C      -3.100024     -4.166274      0.777646
  C      -2.860714     -5.588039      1.253455
  N      -3.864316     -5.976948      2.257287
  C      -5.221420     -6.148557      1.703555
  C      -6.243181     -5.879044      2.792494
  N      -5.865969     -4.663953      3.497261
  Mo     -3.962431     -4.192695      3.606923
  N      -3.028278     -5.498899      4.811983
  C      -2.468545     -6.658439      4.145480
  C      -3.431484     -7.132034      3.067503
  H      -2.304560     -7.492802      4.851165
  H      -1.476103     -6.447045      3.699244
  H      -4.326156     -7.546920      3.551725
  H      -2.986829     -7.917272      2.426629
  H      -7.233811     -5.794608      2.316413
  H      -6.305613     -6.742030      3.487060
  H      -5.352114     -5.406054      0.905734
  H      -5.348760     -7.154809      1.262770
  H      -2.176770     -3.835387      0.266134
  H      -3.898980     -4.143659      0.003503
  H      -1.880643     -5.627383      1.749491
  H      -2.844904     -6.297841      0.403276
  C      -4.354129     -0.978670      1.851840
  C      -3.145901     -1.887927      1.620367
  C      -1.929529     -1.339638      2.424283
  C      -0.748232     -2.257380      2.372090
  C      -0.712539     -3.385156      3.204109
  C       0.345657     -4.290374      3.137598
  C       1.378517     -4.091529      2.213838
  S       2.683551     -5.293991      2.104788
  C       4.100867     -4.426973      2.725327
  C       5.334524     -5.091569      2.609459
  C       6.491294     -4.508665      3.119636
  C       6.442450     -3.254278      3.738382
  C       5.218076     -2.593705      3.841500
  C       4.047823     -3.172602      3.344313
  C       1.351794     -2.973057      1.367231
  C       0.301627     -2.061210      1.461513
  C      -7.951903     -4.845758      4.860110
  C      -6.922470     -3.932758      4.186151
  C      -7.582651     -2.850282      3.274495
  C      -8.178379     -3.370934      1.998944
  C      -7.404068     -3.453965      0.832979
  C      -7.917742     -4.015385     -0.337125
  C      -9.236688     -4.482047     -0.369331
  S      -9.907349     -5.130484     -1.883712
  C     -10.305870     -6.810357     -1.462165
  C     -11.214913     -7.474665     -2.302265
  C     -11.534458     -8.811051     -2.066128
  C     -10.968643     -9.496041     -0.986589
  C     -10.069179     -8.830811     -0.150224
  C      -9.730079     -7.497538     -0.385608
  C     -10.037379     -4.369452      0.777851
  C      -9.506784     -3.828177      1.945243
  C      -4.360378     -5.198405      6.883762
  C      -2.979990     -5.480308      6.273723
  C      -1.961193     -4.476288      6.843946
  C      -0.494905     -4.747576      6.615664
  C       0.045558     -6.043809      6.613889
  C       1.414524     -6.257836      6.467217
  C       2.291539     -5.168727      6.355551
  S       4.039684     -5.438314      6.157349
  C       4.458155     -6.361053      7.616755
  C       3.716926     -6.321254      8.806260
  C       4.151930     -7.038270      9.921324
  C       5.330781     -7.787091      9.874394
  C       6.074650     -7.817081      8.691247
  C       5.640913     -7.117706      7.565493
  C       1.769048     -3.871324      6.353419
  C       0.392220     -3.673068      6.464622
  H      -4.681649     -1.030774      2.898619
  H      -4.100241      0.066610      1.615636
  H      -5.194653     -1.277536      1.209931
  H      -2.872976     -1.801622      0.551365
  H      -2.256871     -1.215299      3.467544
  H      -1.667865     -0.351331      2.017405
  H      -1.545561     -3.544611      3.897562
  H       0.392102     -5.141323      3.816662
  H       5.380358     -6.070560      2.127808
  H       7.442085     -5.037366      3.027378
  H       7.351244     -2.799607      4.134598
  H       5.161172     -1.616886      4.326031
  H       3.095170     -2.651430      3.441017
  H       2.157209     -2.823347      0.646525
  H       0.285871     -1.186346      0.806068
  H      -8.651550     -4.247557      5.461403
  H      -7.443382     -5.554551      5.529305
  H      -8.541524     -5.422169      4.133562
  H      -6.436125     -3.359206      4.990142
  H      -6.795422     -2.121676      3.033632
  H      -8.356282     -2.334820      3.866617
  H      -6.369722     -3.104819      0.857412
  H      -7.297197     -4.100032     -1.231040
  H     -11.672938     -6.938718     -3.136010
  H     -12.243266     -9.316221     -2.724980
  H     -11.230393    -10.537981     -0.797686
  H      -9.617207     -9.353743      0.695010
  H      -9.020193     -6.989134      0.267138
  H     -11.073123     -4.710905      0.746497
  H     -10.138002     -3.747313      2.833277
  H      -5.099446     -5.901346      6.474724
  H      -4.688389     -4.178455      6.641130
  H      -4.335566     -5.306874      7.978737
  H      -2.692227     -6.495727      6.608625
  H      -2.123098     -4.417802      7.935931
  H      -2.213543     -3.485053      6.434157
  H      -0.611399     -6.909319      6.720712
  H       1.814257     -7.273301      6.451362
  H       2.800453     -5.732599      8.857215
  H       3.563311     -7.001981     10.840293
  H       5.665335     -8.344627     10.750316
  H       6.994806     -8.402111      8.636424
  H       6.215698     -7.158698      6.638038
  H       2.447799     -3.021722      6.262463
  H      -0.002416     -2.654566      6.444414
  N      -3.862893     -2.721228      4.692505
  N      -4.416179     -1.808460      5.469037
  H      -5.423566     -1.614236      5.410768
  H      -3.839301     -1.046088      5.817648
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.223699375060
  N      -3.428796     -3.281800      1.917297
  C      -3.115191     -4.159814      0.801554
  C      -2.881772     -5.580223      1.282029
  N      -3.892317     -5.958723      2.285506
  C      -5.249223     -6.118438      1.727979
  C      -6.267375     -5.842590      2.817596
  N      -5.888514     -4.629066      3.527965
  Mo     -3.979954     -4.169645      3.635349
  N      -3.066489     -5.483641      4.847317
  C      -2.512402     -6.646524      4.181202
  C      -3.470909     -7.118037      3.098491
  H      -2.355300     -7.476906      4.893466
  H      -1.517678     -6.441670      3.739059
  H      -4.369605     -7.530631      3.577029
  H      -3.029245     -7.901343      2.453642
  H      -7.257897     -5.748389      2.342608
  H      -6.336210     -6.708444      3.507568
  H      -5.372146     -5.376180      0.928822
  H      -5.379805     -7.124601      1.288230
  H      -2.191165     -3.831642      0.289082
  H      -3.915664     -4.133673      0.029839
  H      -1.903575     -5.630324      1.779684
  H      -2.874892     -6.292956      0.434179
  C      -4.349785     -0.958801      1.883860
  C      -3.150158     -1.874610      1.645868
  C      -1.931727     -1.342442      2.449164
  C      -0.759012     -2.265883      2.380183
  C      -0.722070     -3.390079      3.216362
  C       0.324566     -4.308368      3.138594
  C       1.345209     -4.124450      2.197032
  S       2.635161     -5.341116      2.063869
  C       4.068654     -4.496204      2.682059
  C       5.298993     -5.160806      2.542964
  C       6.464267     -4.584862      3.043957
  C       6.424573     -3.338389      3.677158
  C       5.202275     -2.676622      3.805389
  C       4.025912     -3.248478      3.317342
  C       1.316529     -3.008218      1.348786
  C       0.279094     -2.084455      1.454530
  C      -7.988765     -4.824281      4.870588
  C      -6.951319     -3.905115      4.217344
  C      -7.601839     -2.817165      3.308236
  C      -8.183916     -3.337084      2.026469
  C      -7.390450     -3.431774      0.874153
  C      -7.885022     -4.000908     -0.299779
  C      -9.204220     -4.465194     -0.351149
  S      -9.841714     -5.120153     -1.875703
  C     -10.185469     -6.818771     -1.482984
  C     -11.078313     -7.497849     -2.327808
  C     -11.350514     -8.848834     -2.115015
  C     -10.752424     -9.533882     -1.053673
  C      -9.870151     -8.853863     -0.210414
  C      -9.578614     -7.505937     -0.422748
  C     -10.023770     -4.342269      0.781839
  C      -9.511674     -3.793868      1.954073
  C      -4.387633     -5.195562      6.929185
  C      -3.008879     -5.453603      6.308606
  C      -1.994427     -4.437850      6.864577
  C      -0.534192     -4.729650      6.624676
  C      -0.022180     -6.037760      6.614479
  C       1.338970     -6.284337      6.453766
  C       2.238573     -5.214919      6.333344
  S       3.977101     -5.500112      6.097880
  C       4.448942     -6.372846      7.570040
  C       3.758875     -6.280579      8.787160
  C       4.233176     -6.959996      9.909479
  C       5.401839     -7.723150      9.841411
  C       6.093874     -7.807694      8.630133
  C       5.619676     -7.146385      7.497615
  C       1.746228     -3.905476      6.341825
  C       0.375765     -3.675450      6.469297
  H      -4.662258     -1.015435      2.934940
  H      -4.093777      0.087342      1.655907
  H      -5.199468     -1.247628      1.250675
  H      -2.876426     -1.795357      0.576018
  H      -2.252081     -1.227979      3.495958
  H      -1.670445     -0.349240      2.053053
  H      -1.541597     -3.535707      3.928067
  H       0.369165     -5.157449      3.820386
  H       5.336712     -6.131433      2.044292
  H       7.413216     -5.112809      2.932912
  H       7.339131     -2.889448      4.066582
  H       5.153657     -1.705660      4.302038
  H       3.074675     -2.728174      3.431852
  H       2.114612     -2.866154      0.618479
  H       0.264578     -1.211337      0.796964
  H      -8.691927     -4.232944      5.474516
  H      -7.490231     -5.545260      5.533970
  H      -8.575143     -5.387011      4.131139
  H      -6.473699     -3.345045      5.035205
  H      -6.812671     -2.086719      3.077782
  H      -8.378468     -2.300565      3.895858
  H      -6.355429     -3.087643      0.916516
  H      -7.248876     -4.098612     -1.181268
  H     -11.563395     -6.961538     -3.145774
  H     -12.046740     -9.365531     -2.778043
  H     -10.976018    -10.587770     -0.883326
  H      -9.394735     -9.377180      0.621442
  H      -8.881904     -6.986169      0.234954
  H     -11.059398     -4.682212      0.736579
  H     -10.156728     -3.706747      2.831368
  H      -5.123488     -5.911363      6.536559
  H      -4.734102     -4.179791      6.692820
  H      -4.346396     -5.300806      8.023933
  H      -2.703229     -6.464901      6.640389
  H      -2.150577     -4.371636      7.956804
  H      -2.247215     -3.448697      6.451975
  H      -0.699264     -6.886200      6.727197
  H       1.714069     -7.308854      6.434774
  H       2.850983     -5.680496      8.854389
  H       3.684457     -6.882658     10.850188
  H       5.768116     -8.250487     10.723233
  H       7.004574     -8.405304      8.559176
  H       6.151671     -7.232079      6.548208
  H       2.441600     -3.070597      6.240291
  H       0.001470     -2.649296      6.452784
  N      -3.902513     -2.700786      4.720974
  N      -4.504986     -1.798710      5.486360
  H      -5.501872     -1.600085      5.349045
  H      -3.953532     -1.009751      5.820156
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.224441699528
  N      -3.434339     -3.285680      1.923326
  C      -3.121413     -4.162750      0.806937
  C      -2.887382     -5.583013      1.288241
  N      -3.899278     -5.960038      2.291610
  C      -5.256610     -6.116334      1.734287
  C      -6.274657     -5.840221      2.824205
  N      -5.897427     -4.627287      3.539270
  Mo     -3.987470     -4.168283      3.645105
  N      -3.077669     -5.484645      4.857563
  C      -2.525623     -6.650090      4.192275
  C      -3.481249     -7.120338      3.106052
  H      -2.372535     -7.479327      4.906700
  H      -1.529205     -6.449282      3.752390
  H      -4.381594     -7.533069      3.581096
  H      -3.039219     -7.902992      2.461110
  H      -7.265225     -5.744969      2.349889
  H      -6.343814     -6.708147      3.511320
  H      -5.377900     -5.374543      0.934895
  H      -5.389128     -7.122177      1.294293
  H      -2.198887     -3.833622      0.292467
  H      -3.923401     -4.137294      0.037044
  H      -1.909788     -5.634137      1.786165
  H      -2.881231     -6.296385      0.440825
  C      -4.353877     -0.960458      1.887288
  C      -3.155405     -1.876715      1.650771
  C      -1.936167     -1.349085      2.455745
  C      -0.766655     -2.275860      2.378050
  C      -0.729199     -3.398464      3.215710
  C       0.311183     -4.323288      3.131433
  C       1.322165     -4.150191      2.178143
  S       2.602845     -5.374969      2.033458
  C       4.047981     -4.545001      2.647168
  C       5.274308     -5.208837      2.480137
  C       6.448342     -4.641258      2.970509
  C       6.420217     -3.405142      3.623032
  C       5.200929     -2.744298      3.781354
  C       4.017024     -3.307089      3.302676
  C       1.290720     -3.037388      1.325780
  C       0.261740     -2.105235      1.439863
  C      -7.999872     -4.845350      4.878849
  C      -6.964656     -3.915792      4.237204
  C      -7.618878     -2.817335      3.342489
  C      -8.201731     -3.325493      2.056293
  C      -7.412120     -3.398178      0.899383
  C      -7.906920     -3.955779     -0.279616
  C      -9.221627     -4.432812     -0.330892
  S      -9.854420     -5.080486     -1.859587
  C     -10.147407     -6.792321     -1.485441
  C     -11.001540     -7.496124     -2.349084
  C     -11.231031     -8.856774     -2.148260
  C     -10.628089     -9.527210     -1.080650
  C      -9.784600     -8.822520     -0.218158
  C      -9.535958     -7.464419     -0.417975
  C     -10.037132     -4.331577      0.806424
  C      -9.525999     -3.791112      1.982640
  C      -4.383754     -5.183798      6.941522
  C      -3.007550     -5.443499      6.318911
  C      -1.993167     -4.419065      6.859779
  C      -0.530393     -4.709117      6.622142
  C      -0.012966     -6.015871      6.611511
  C       1.349335     -6.258628      6.455902
  C       2.245924     -5.186834      6.340711
  S       3.987581     -5.456566      6.118298
  C       4.450610     -6.346877      7.581788
  C       3.712998     -6.322744      8.773998
  C       4.178292     -7.011013      9.894511
  C       5.383811     -7.716185      9.849233
  C       6.121888     -7.733845      8.662733
  C       5.658093     -7.062917      7.531787
  C       1.749281     -3.878940      6.350126
  C       0.377952     -3.652938      6.473056
  H      -4.662459     -1.016145      2.939415
  H      -4.097183      0.085396      1.659291
  H      -5.205575     -1.247431      1.256922
  H      -2.880305     -1.801232      0.580998
  H      -2.254767     -1.241442      3.503866
  H      -1.674804     -0.352659      2.067582
  H      -1.540681     -3.537701      3.938240
  H       0.355328     -5.169929      3.815988
  H       5.302760     -6.172191      1.966991
  H       7.394463     -5.168850      2.837246
  H       7.341161     -2.963264      4.005195
  H       5.161774     -1.781489      4.294162
  H       3.068731     -2.788878      3.441526
  H       2.081364     -2.903251      0.586054
  H       0.245996     -1.234949      0.778769
  H      -8.702505     -4.262781      5.491731
  H      -7.501012     -5.574950      5.532197
  H      -8.587634     -5.398256      4.133338
  H      -6.490101     -3.368641      5.065228
  H      -6.833735     -2.079849      3.118823
  H      -8.395204     -2.309506      3.937853
  H      -6.380473     -3.044444      0.941740
  H      -7.274265     -4.036235     -1.165185
  H     -11.490528     -6.971938     -3.172476
  H     -11.897230     -9.392937     -2.826321
  H     -10.817661    -10.589190     -0.920214
  H      -9.306614     -9.334448      0.619172
  H      -8.869196     -6.924829      0.254948
  H     -11.069307     -4.681857      0.761787
  H     -10.168240     -3.720295      2.863323
  H      -5.121543     -5.902494      6.558893
  H      -4.731970     -4.169082      6.701456
  H      -4.337183     -5.281711      8.036950
  H      -2.695914     -6.450142      6.656699
  H      -2.149457     -4.334918      7.950650
  H      -2.249104     -3.436584      6.433986
  H      -0.686672     -6.866210      6.722982
  H       1.727421     -7.282096      6.439263
  H       2.775283     -5.768559      8.822975
  H       3.592829     -6.987184     10.815599
  H       5.743075     -8.250650     10.729541
  H       7.061943     -8.285926      8.609659
  H       6.227178     -7.096628      6.600763
  H       2.441257     -3.041222      6.255054
  H       0.000154     -2.627985      6.459279
  N      -3.920980     -2.701732      4.729346
  N      -4.533358     -1.798126      5.492976
  H      -5.514022     -1.572311      5.290676
  H      -3.980103     -0.993525      5.785064
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.225162594463
  N      -3.451581     -3.277878      1.922174
  C      -3.145683     -4.153890      0.803392
  C      -2.915725     -5.575806      1.282463
  N      -3.923505     -5.947347      2.291499
  C      -5.285810     -6.096665      1.744444
  C      -6.297854     -5.816734      2.839855
  N      -5.915257     -4.605180      3.556118
  Mo     -4.002043     -4.151955      3.651646
  N      -3.096278     -5.477177      4.857366
  C      -2.549278     -6.645284      4.190946
  C      -3.507081     -7.109236      3.104246
  H      -2.402155     -7.475989      4.904878
  H      -1.550938     -6.450356      3.751855
  H      -4.408561     -7.520729      3.577961
  H      -3.067182     -7.892180      2.458714
  H      -7.289798     -5.718112      2.370227
  H      -6.367224     -6.685177      3.526177
  H      -5.408569     -5.355542      0.944829
  H      -5.428044     -7.101833      1.305632
  H      -2.225242     -3.827373      0.284204
  H      -3.951453     -4.125751      0.037615
  H      -1.935872     -5.631393      1.775073
  H      -2.917338     -6.289142      0.434954
  C      -4.363983     -0.949825      1.876245
  C      -3.167430     -1.869100      1.645510
  C      -1.946321     -1.347149      2.454221
  C      -0.778767     -2.277787      2.367319
  C      -0.740040     -3.399552      3.205427
  C       0.293824     -4.330977      3.114052
  C       1.294835     -4.167175      2.150241
  S       2.570136     -5.395504      1.998957
  C       4.015556     -4.576911      2.628061
  C       5.238494     -5.246701      2.467211
  C       6.412038     -4.687972      2.969053
  C       6.386407     -3.455358      3.627555
  C       5.169495     -2.789537      3.782301
  C       3.986242     -3.343375      3.292678
  C       1.260442     -3.057260      1.293673
  C       0.238763     -2.117591      1.415585
  C      -8.015200     -4.832734      4.902953
  C      -6.982618     -3.900201      4.261946
  C      -7.641565     -2.798017      3.373843
  C      -8.227353     -3.303241      2.087297
  C      -7.442306     -3.367467      0.926263
  C      -7.940782     -3.921294     -0.252882
  C      -9.252830     -4.407183     -0.299162
  S      -9.886018     -5.062350     -1.824321
  C     -10.077167     -6.792644     -1.469371
  C     -10.915285     -7.529702     -2.320390
  C     -11.068681     -8.902631     -2.131637
  C     -10.403729     -9.553615     -1.089241
  C      -9.575370     -8.816238     -0.239608
  C      -9.403609     -7.444645     -0.427042
  C     -10.062801     -4.314605      0.841773
  C      -9.549837     -3.773357      2.017175
  C      -4.378158     -5.161509      6.950146
  C      -3.009096     -5.433632      6.318936
  C      -1.982808     -4.412709      6.842762
  C      -0.520372     -4.711424      6.602188
  C      -0.006028     -6.019603      6.578252
  C       1.355630     -6.265543      6.422449
  C       2.256814     -5.197208      6.322259
  S       3.998972     -5.467281      6.108502
  C       4.450216     -6.358818      7.574954
  C       3.702903     -6.335484      8.761452
  C       4.157890     -7.026142      9.884770
  C       5.361738     -7.734279      9.847619
  C       6.109078     -7.751141      8.666934
  C       5.656782     -7.076423      7.533866
  C       1.764020     -3.887439      6.342938
  C       0.393137     -3.657684      6.464883
  H      -4.675336     -1.002503      2.927651
  H      -4.102080      0.094631      1.647261
  H      -5.215435     -1.233340      1.244588
  H      -2.889594     -1.799031      0.576461
  H      -2.265416     -1.249728      3.503243
  H      -1.683105     -0.346831      2.077549
  H      -1.541185     -3.530836      3.940252
  H       0.340000     -5.173428      3.803448
  H       5.265590     -6.208267      1.950526
  H       7.355891     -5.220516      2.839795
  H       7.306876     -3.020238      4.018310
  H       5.132382     -1.830514      4.302113
  H       3.039693     -2.823126      3.432721
  H       2.043325     -2.930779      0.544525
  H       0.221267     -1.249969      0.751165
  H      -8.711287     -4.251571      5.524492
  H      -7.514539     -5.567254      5.549196
  H      -8.610740     -5.379967      4.159509
  H      -6.507361     -3.359467      5.094093
  H      -6.860313     -2.056260      3.148697
  H      -8.416476     -2.294109      3.973892
  H      -6.412194     -3.009290      0.964901
  H      -7.313079     -3.992957     -1.142498
  H     -11.451549     -7.022500     -3.124771
  H     -11.723359     -9.464504     -2.799948
  H     -10.532811    -10.625976     -0.938533
  H      -9.049650     -9.312809      0.578098
  H      -8.748251     -6.879165      0.235430
  H     -11.092683     -4.672123      0.801311
  H     -10.188739     -3.708216      2.900605
  H      -5.124355     -5.876689      6.578451
  H      -4.720568     -4.145302      6.708494
  H      -4.323409     -5.253959      8.046087
  H      -2.698200     -6.439245      6.658034
  H      -2.134372     -4.309100      7.932455
  H      -2.234868     -3.434109      6.404894
  H      -0.681055     -6.869706      6.680308
  H       1.729533     -7.290275      6.395680
  H       2.766620     -5.778875      8.803997
  H       3.565248     -7.002797     10.801165
  H       5.713005     -8.270766     10.729853
  H       7.048696     -8.304483      8.620493
  H       6.234795     -7.108028      6.608271
  H       2.458060     -3.050508      6.260312
  H       0.018845     -2.631273      6.463365
  N      -3.936091     -2.688910      4.734019
  N      -4.550758     -1.778196      5.500117
  H      -5.516237     -1.529958      5.244136
  H      -3.989524     -0.959705      5.738733
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.225798161448
  N      -3.472412     -3.275013      1.922664
  C      -3.174049     -4.159372      0.807725
  C      -2.956444     -5.581707      1.293144
  N      -3.960196     -5.934127      2.311816
  C      -5.328830     -6.074716      1.777094
  C      -6.333877     -5.779863      2.875830
  N      -5.943357     -4.564905      3.584553
  Mo     -4.025114     -4.123046      3.668492
  N      -3.137386     -5.456611      4.878461
  C      -2.593582     -6.632623      4.219935
  C      -3.550151     -7.093484      3.131218
  H      -2.459524     -7.462221      4.937518
  H      -1.590354     -6.447617      3.786529
  H      -4.455730     -7.499740      3.601947
  H      -3.109578     -7.881564      2.492393
  H      -7.326488     -5.678133      2.408754
  H      -6.406926     -6.642918      3.568807
  H      -5.450747     -5.339299      0.971513
  H      -5.486117     -7.081798      1.347151
  H      -2.252498     -3.843161      0.285048
  H      -3.981074     -4.129762      0.043015
  H      -1.973642     -5.644252      1.779770
  H      -2.971836     -6.300797      0.450751
  C      -4.370799     -0.943218      1.840116
  C      -3.176279     -1.870016      1.630727
  C      -1.958723     -1.349577      2.447306
  C      -0.792825     -2.285097      2.361184
  C      -0.752622     -3.399228      3.209330
  C       0.275838     -4.337221      3.119880
  C       1.269599     -4.188701      2.146981
  S       2.541022     -5.421482      2.005361
  C       3.991489     -4.594203      2.611578
  C       5.215288     -5.256672      2.431191
  C       6.393873     -4.689151      2.911962
  C       6.372376     -3.454198      3.566219
  C       5.153617     -2.796410      3.741449
  C       3.965254     -3.359827      3.275335
  C       1.233375     -3.087807      1.277707
  C       0.216396     -2.141324      1.397152
  C      -8.047882     -4.783533      4.929653
  C      -7.012168     -3.856699      4.285622
  C      -7.667043     -2.759788      3.387235
  C      -8.242021     -3.274108      2.098846
  C      -7.446780     -3.343824      0.944377
  C      -7.935814     -3.904238     -0.235544
  C      -9.246226     -4.396004     -0.288367
  S      -9.866074     -5.075762     -1.809056
  C      -9.954016     -6.814300     -1.450886
  C     -10.737702     -7.604971     -2.305711
  C     -10.807994     -8.984148     -2.111778
  C     -10.113679     -9.589141     -1.060538
  C      -9.339070     -8.798596     -0.207683
  C      -9.250258     -7.419589     -0.400058
  C     -10.064409     -4.299516      0.845331
  C      -9.562833     -3.746771      2.021271
  C      -4.403157     -5.120750      6.978550
  C      -3.040335     -5.410722      6.342204
  C      -2.002689     -4.397932      6.856211
  C      -0.541192     -4.704122      6.619283
  C      -0.026172     -6.011431      6.580989
  C       1.336348     -6.254860      6.422356
  C       2.237866     -5.186459      6.333017
  S       3.979839     -5.451613      6.111812
  C       4.429254     -6.396109      7.545701
  C       3.676559     -6.426604      8.729207
  C       4.132473     -7.158754      9.825997
  C       5.342073     -7.855680      9.765687
  C       6.095207     -7.817092      8.588853
  C       5.642761     -7.100102      7.482064
  C       1.743344     -3.876834      6.366462
  C       0.372917     -3.648974      6.491835
  H      -4.698119     -0.987522      2.887552
  H      -4.098073      0.098330      1.608337
  H      -5.216263     -1.223806      1.198923
  H      -2.887512     -1.814888      0.564362
  H      -2.285134     -1.259051      3.494764
  H      -1.690941     -0.347123      2.079460
  H      -1.543114     -3.516583      3.958553
  H       0.323775     -5.170109      3.820962
  H       5.240277     -6.220174      1.917395
  H       7.338595     -5.216906      2.767737
  H       7.296827     -3.011085      3.938771
  H       5.120221     -1.836571      4.260544
  H       3.017629     -2.846896      3.434701
  H       2.010157     -2.973749      0.520053
  H       0.198125     -1.280999      0.722955
  H      -8.735967     -4.194973      5.553510
  H      -7.549666     -5.519433      5.576691
  H      -8.652094     -5.329555      4.191860
  H      -6.540224     -3.312806      5.118266
  H      -6.886826     -2.016958      3.160043
  H      -8.446216     -2.253308      3.979380
  H      -6.417222     -2.984151      0.988972
  H      -7.302962     -3.976552     -1.121609
  H     -11.296558     -7.135523     -3.117978
  H     -11.421303     -9.587763     -2.783397
  H     -10.177838    -10.666988     -0.905683
  H      -8.790875     -9.258950      0.616855
  H      -8.635648     -6.812137      0.264781
  H     -11.092513     -4.662227      0.799468
  H     -10.209554     -3.676350      2.898806
  H      -5.156888     -5.835795      6.621754
  H      -4.739166     -4.105127      6.726236
  H      -4.342339     -5.199097      8.075854
  H      -2.733524     -6.416972      6.682253
  H      -2.153422     -4.279120      7.944469
  H      -2.247430     -3.420798      6.408090
  H      -0.699617     -6.864837      6.671396
  H       1.709944     -7.279497      6.382367
  H       2.736019     -5.878898      8.790283
  H       3.535635     -7.177575     10.740057
  H       5.693869     -8.425167     10.627076
  H       7.040310     -8.359784      8.524468
  H       6.226884     -7.086769      6.559193
  H       2.435464     -3.037792      6.288782
  H      -0.002253     -2.622500      6.500180
  N      -3.959999     -2.655850      4.736657
  N      -4.576715     -1.725045      5.498848
  H      -5.533840     -1.466482      5.209896
  H      -4.004021     -0.899475      5.694372
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.226380025541
  N      -3.501002     -3.265258      1.915815
  C      -3.218160     -4.152708      0.798353
  C      -3.001222     -5.576444      1.282469
  N      -3.994019     -5.923220      2.311727
  C      -5.369057     -6.059732      1.793238
  C      -6.363943     -5.759867      2.900395
  N      -5.965294     -4.543899      3.603662
  Mo     -4.046274     -4.102081      3.670300
  N      -3.150847     -5.437462      4.870130
  C      -2.613880     -6.619019      4.213199
  C      -3.579048     -7.079890      3.131534
  H      -2.481354     -7.448310      4.931107
  H      -1.611806     -6.439567      3.775101
  H      -4.481691     -7.484132      3.609662
  H      -3.141668     -7.872338      2.495427
  H      -7.360204     -5.659323      2.440471
  H      -6.432175     -6.620481      3.596902
  H      -5.497241     -5.325868      0.987063
  H      -5.538371     -7.066719      1.367029
  H      -2.301507     -3.841849      0.264283
  H      -4.033608     -4.121986      0.042200
  H      -2.013110     -5.639050      1.759114
  H      -3.025376     -6.296469      0.441332
  C      -4.391325     -0.929951      1.825923
  C      -3.200920     -1.862838      1.616301
  C      -1.978168     -1.342866      2.426742
  C      -0.813553     -2.280420      2.334876
  C      -0.762759     -3.388440      3.190769
  C       0.264395     -4.328021      3.093506
  C       1.245097     -4.185076      2.106803
  S       2.520844     -5.412333      1.956531
  C       3.952027     -4.591609      2.613915
  C       5.177385     -5.262795      2.477775
  C       6.341195     -4.703331      3.001352
  C       6.304622     -3.467916      3.654897
  C       5.084789     -2.802155      3.785127
  C       3.909673     -3.356923      3.275581
  C       1.197613     -3.090057      1.230293
  C       0.181797     -2.143511      1.355981
  C      -8.056305     -4.761074      4.971588
  C      -7.027288     -3.835441      4.315267
  C      -7.690664     -2.740595      3.420818
  C      -8.268588     -3.256548      2.134438
  C      -7.475339     -3.323996      0.978764
  C      -7.965322     -3.885179     -0.199889
  C      -9.273307     -4.383589     -0.248892
  S      -9.895524     -5.083795     -1.760751
  C      -9.868651     -6.828817     -1.418163
  C     -10.602519     -7.659263     -2.280060
  C     -10.587702     -9.041567     -2.098037
  C      -9.855662     -9.612572     -1.053153
  C      -9.129979     -8.783264     -0.194515
  C      -9.127262     -7.399334     -0.373847
  C     -10.090307     -4.287605      0.885397
  C      -9.588593     -3.731201      2.060220
  C      -4.381077     -5.074997      6.988460
  C      -3.031681     -5.386108      6.333624
  C      -1.973870     -4.382356      6.820900
  C      -0.520473     -4.715030      6.575693
  C      -0.032206     -6.030238      6.519109
  C       1.324824     -6.297345      6.353003
  C       2.247922     -5.247238      6.274138
  S       3.981788     -5.558623      6.042042
  C       4.419437     -6.468039      7.503825
  C       3.688977     -6.426136      8.700787
  C       4.136230     -7.136883      9.815198
  C       5.315349     -7.884322      9.759514
  C       6.047266     -7.917315      8.569185
  C       5.603455     -7.221604      7.445535
  C       1.779764     -3.928074      6.325365
  C       0.414170     -3.675108      6.458881
  H      -4.720344     -0.965166      2.873245
  H      -4.113345      0.108226      1.584904
  H      -5.238438     -1.211219      1.186662
  H      -2.916986     -1.810234      0.548825
  H      -2.301040     -1.255847      3.475446
  H      -1.709432     -0.340319      2.060466
  H      -1.542553     -3.497655      3.951794
  H       0.321740     -5.156390      3.799692
  H       5.215227     -6.227375      1.967015
  H       7.286593     -5.238222      2.891542
  H       7.217774     -3.030734      4.060640
  H       5.039447     -1.841677      4.302213
  H       2.960540     -2.835917      3.399986
  H       1.963916     -2.982375      0.461188
  H       0.154603     -1.288136      0.675896
  H      -8.736622     -4.169122      5.600788
  H      -7.550563     -5.493618      5.616746
  H      -8.668833     -5.310924      4.243631
  H      -6.547893     -3.288540      5.141797
  H      -6.913916     -1.996158      3.188412
  H      -8.469241     -2.236806      4.015981
  H      -6.446503     -2.962512      1.020308
  H      -7.334453     -3.952701     -1.087710
  H     -11.188888     -7.218900     -3.089198
  H     -11.163427     -9.675533     -2.774962
  H      -9.852772    -10.693645     -0.908126
  H      -8.553096     -9.216028      0.625424
  H      -8.550618     -6.761753      0.296333
  H     -11.116501     -4.655735      0.841657
  H     -10.233964     -3.661624      2.938744
  H      -5.147695     -5.780515      6.639842
  H      -4.706441     -4.055647      6.738031
  H      -4.308050     -5.152909      8.084696
  H      -2.731392     -6.393892      6.675986
  H      -2.110236     -4.237301      7.908051
  H      -2.208082     -3.409765      6.356509
  H      -0.720748     -6.873099      6.598690
  H       1.677437     -7.328410      6.297267
  H       2.772918     -5.838292      8.758985
  H       3.556438     -7.098689     10.739578
  H       5.660077     -8.436912     10.634584
  H       6.968803     -8.499493      8.507920
  H       6.171816     -7.263415      6.514157
  H       2.489000     -3.101867      6.258161
  H       0.060134     -2.641560      6.482466
  N      -3.958136     -2.627898      4.725414
  N      -4.569430     -1.682997      5.484383
  H      -5.510029     -1.409892      5.158652
  H      -3.987521     -0.854906      5.633776
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.227147465618
  N      -3.524343     -3.262294      1.918096
  C      -3.261523     -4.158453      0.799443
  C      -3.055369     -5.586470      1.281712
  N      -4.036749     -5.919951      2.324918
  C      -5.418660     -6.049393      1.821860
  C      -6.402346     -5.736465      2.935430
  N      -5.993115     -4.516165      3.626959
  Mo     -4.071419     -4.081558      3.683219
  N      -3.186982     -5.426238      4.879510
  C      -2.653531     -6.614830      4.227313
  C      -3.621739     -7.075226      3.147097
  H      -2.528460     -7.444004      4.946211
  H      -1.650434     -6.439432      3.791247
  H      -4.523528     -7.477657      3.628611
  H      -3.183343     -7.871538      2.515676
  H      -7.400967     -5.635184      2.480693
  H      -6.469513     -6.590063      3.640716
  H      -5.549557     -5.319250      1.012552
  H      -5.603032     -7.057344      1.403539
  H      -2.345571     -3.859498      0.257470
  H      -4.082832     -4.120078      0.049644
  H      -2.060528     -5.657915      1.744903
  H      -3.098895     -6.307212      0.442506
  C      -4.390225     -0.916958      1.801777
  C      -3.207801     -1.865831      1.608311
  C      -1.985721     -1.347774      2.418098
  C      -0.824361     -2.288844      2.329581
  C      -0.761618     -3.384986      3.200307
  C       0.264026     -4.325924      3.099213
  C       1.235010     -4.191748      2.100448
  S       2.512262     -5.419445      1.949898
  C       3.940333     -4.585391      2.595037
  C       5.169117     -5.254042      2.462943
  C       6.330440     -4.688038      2.984435
  C       6.289481     -3.447017      3.628781
  C       5.067294     -2.784071      3.751826
  C       3.893076     -3.346282      3.245888
  C       1.179544     -3.104583      1.214906
  C       0.161794     -2.160169      1.339947
  C      -8.080477     -4.705014      5.002826
  C      -7.049516     -3.791897      4.331569
  C      -7.710249     -2.705074      3.424982
  C      -8.286721     -3.226444      2.139868
  C      -7.486467     -3.303176      0.990034
  C      -7.968115     -3.875271     -0.186158
  C      -9.274690     -4.376277     -0.238416
  S      -9.890310     -5.117092     -1.736485
  C      -9.759302     -6.858735     -1.389407
  C     -10.401123     -7.732717     -2.282394
  C     -10.308351     -9.111557     -2.098311
  C      -9.588791     -9.638482     -1.021540
  C      -8.955536     -8.766729     -0.132885
  C      -9.031475     -7.384404     -0.313050
  C     -10.100832     -4.267626      0.888480
  C      -9.607188     -3.698900      2.062183
  C      -4.402093     -5.046075      7.007932
  C      -3.058629     -5.369873      6.344700
  C      -1.993778     -4.369713      6.821873
  C      -0.544724     -4.710761      6.579052
  C      -0.067370     -6.027473      6.514658
  C       1.289295     -6.301102      6.347965
  C       2.219322     -5.255967      6.273710
  S       3.947847     -5.590790      6.024267
  C       4.391040     -6.521123      7.472469
  C       3.693003     -6.470256      8.687771
  C       4.150267     -7.202539      9.784249
  C       5.307745     -7.979901      9.693001
  C       6.008645     -8.020795      8.484101
  C       5.553993     -7.304192      7.377953
  C       1.759474     -3.934159      6.333088
  C       0.396044     -3.674098      6.469013
  H      -4.739155     -0.941817      2.843056
  H      -4.096816      0.116280      1.557527
  H      -5.230881     -1.193227      1.150394
  H      -2.917871     -1.822605      0.542205
  H      -2.310503     -1.259768      3.465993
  H      -1.711842     -0.347823      2.049188
  H      -1.531089     -3.483678      3.973211
  H       0.327975     -5.149622      3.809986
  H       5.211278     -6.221953      1.959106
  H       7.277507     -5.221169      2.878795
  H       7.200937     -3.003340      4.031447
  H       5.018703     -1.818924      4.260298
  H       2.941935     -2.825628      3.363777
  H       1.938733     -3.004209      0.437660
  H       0.127123     -1.311487      0.651677
  H      -8.750660     -4.100995      5.631722
  H      -7.573004     -5.433573      5.651640
  H      -8.702329     -5.259005      4.285954
  H      -6.564919     -3.231363      5.146124
  H      -6.929643     -1.967179      3.186438
  H      -8.489270     -2.193963      4.013573
  H      -6.457580     -2.942794      1.034625
  H      -7.331292     -3.949041     -1.069470
  H     -10.976156     -7.329308     -3.118564
  H     -10.813243     -9.778708     -2.799675
  H      -9.525355    -10.717611     -0.875301
  H      -8.389839     -9.163435      0.712941
  H      -8.527538     -6.714369      0.382448
  H     -11.125753     -4.638676      0.840777
  H     -10.258343     -3.621439      2.935885
  H      -5.170326     -5.757114      6.672242
  H      -4.728953     -4.030928      6.742242
  H      -4.321951     -5.107712      8.103979
  H      -2.763709     -6.379730      6.687621
  H      -2.124051     -4.216624      7.908975
  H      -2.224875     -3.398169      6.352320
  H      -0.760653     -6.867870      6.585564
  H       1.635365     -7.334363      6.284245
  H       2.794481     -5.859048      8.774740
  H       3.595402     -7.156716     10.723657
  H       5.659461     -8.549555     10.554313
  H       6.912904     -8.626121      8.394266
  H       6.097252     -7.351667      6.431883
  H       2.474951     -3.112363      6.266237
  H       0.049530     -2.638221      6.497510
  N      -3.958326     -2.601264      4.728912
  N      -4.561635     -1.639599      5.486522
  H      -5.507282     -1.372477      5.177864
  H      -3.971851     -0.815772      5.623461
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.227954665780
  N      -3.569888     -3.258144      1.925881
  C      -3.339964     -4.167699      0.808726
  C      -3.138098     -5.595270      1.296106
  N      -4.105688     -5.913972      2.357576
  C      -5.495135     -6.039770      1.872800
  C      -6.462049     -5.709030      2.995522
  N      -6.036802     -4.481848      3.668121
  Mo     -4.112974     -4.053573      3.704272
  N      -3.226341     -5.398013      4.899304
  C      -2.704937     -6.596191      4.252716
  C      -3.685671     -7.063864      3.185369
  H      -2.578124     -7.418869      4.978753
  H      -1.705648     -6.427158      3.806938
  H      -4.582313     -7.460667      3.680898
  H      -3.255082     -7.866362      2.556488
  H      -7.466504     -5.607952      2.552037
  H      -6.523752     -6.553506      3.711980
  H      -5.632025     -5.316525      1.058367
  H      -5.691162     -7.050654      1.466964
  H      -2.431100     -3.882667      0.247297
  H      -4.175287     -4.124915      0.075228
  H      -2.135854     -5.673369      1.742301
  H      -3.203373     -6.319854      0.461923
  C      -4.410130     -0.902211      1.791640
  C      -3.240477     -1.868747      1.600532
  C      -2.006351     -1.353846      2.390665
  C      -0.852687     -2.302967      2.301743
  C      -0.774440     -3.380186      3.194921
  C       0.245796     -4.326410      3.090372
  C       1.199752     -4.212788      2.071865
  S       2.476058     -5.444222      1.922038
  C       3.905499     -4.612946      2.568556
  C       5.134043     -5.284447      2.437715
  C       6.296525     -4.719511      2.957065
  C       6.257524     -3.476578      3.598695
  C       5.037036     -2.810201      3.718179
  C       3.861204     -3.371130      3.213243
  C       1.131013     -3.142443      1.167936
  C       0.116113     -2.195175      1.292644
  C      -8.113550     -4.630481      5.061649
  C      -7.081072     -3.735001      4.369137
  C      -7.740092     -2.659071      3.449787
  C      -8.312510     -3.198456      2.171471
  C      -7.505149     -3.286356      1.027677
  C      -7.976609     -3.874103     -0.144064
  C      -9.279387     -4.382536     -0.196063
  S      -9.886775     -5.155584     -1.681246
  C      -9.582706     -6.880361     -1.359398
  C     -10.115299     -7.796983     -2.281692
  C      -9.892138     -9.162945     -2.116552
  C      -9.147197     -9.636361     -1.031637
  C      -8.623693     -8.722849     -0.114331
  C      -8.833031     -7.351339     -0.273212
  C     -10.112851     -4.266356      0.925394
  C      -9.629845     -3.678730      2.094343
  C      -4.416261     -4.993979      7.041510
  C      -3.081964     -5.327962      6.363470
  C      -2.005768     -4.331045      6.821579
  C      -0.563778     -4.692096      6.570455
  C      -0.111610     -6.016437      6.493717
  C       1.239785     -6.312349      6.317125
  C       2.186583     -5.281505      6.242351
  S       3.906034     -5.649811      5.974818
  C       4.352067     -6.588742      7.416039
  C       3.658884     -6.545986      8.633621
  C       4.121065     -7.285712      9.723027
  C       5.278747     -8.061705      9.622229
  C       5.974692     -8.095280      8.410044
  C       5.514364     -7.372047      7.310468
  C       1.751003     -3.952873      6.315663
  C       0.393787     -3.670445      6.463601
  H      -4.755691     -0.910788      2.834232
  H      -4.107035      0.124606      1.533904
  H      -5.256687     -1.177198      1.146567
  H      -2.960097     -1.838866      0.530983
  H      -2.317435     -1.249618      3.441316
  H      -1.729159     -0.361609      2.003843
  H      -1.529469     -3.461441      3.983384
  H       0.319343     -5.140400      3.811436
  H       5.174501     -6.252851      1.934881
  H       7.242607     -5.254563      2.852753
  H       7.169673     -3.034127      4.001181
  H       4.990075     -1.842423      4.221871
  H       2.911924     -2.845696      3.324711
  H       1.878589     -3.057318      0.377615
  H       0.070736     -1.359139      0.589584
  H      -8.776543     -4.013253      5.685330
  H      -7.605360     -5.352187      5.717624
  H      -8.741769     -5.190998      4.355673
  H      -6.584587     -3.161148      5.166838
  H      -6.957201     -1.926167      3.203326
  H      -8.519751     -2.139607      4.030382
  H      -6.478727     -2.918917      1.073196
  H      -7.334177     -3.953532     -1.022923
  H     -10.706877     -7.437169     -3.126249
  H     -10.312673     -9.863539     -2.840605
  H      -8.980573    -10.706524     -0.901705
  H      -8.041006     -9.076443      0.739125
  H      -8.415378     -6.648103      0.447360
  H     -11.134834     -4.644914      0.875798
  H     -10.285944     -3.594146      2.963684
  H      -5.190279     -5.704964      6.717990
  H      -4.743339     -3.979959      6.770804
  H      -4.323569     -5.048225      8.136414
  H      -2.792675     -6.338776      6.708164
  H      -2.123831     -4.169274      7.909033
  H      -2.233369     -3.361141      6.347954
  H      -0.819107     -6.844492      6.561801
  H       1.567847     -7.350975      6.245408
  H       2.759568     -5.936535      8.728071
  H       3.569792     -7.246099     10.664877
  H       5.633847     -8.637070     10.478344
  H       6.878235     -8.700382      8.312301
  H       6.051981     -7.414415      6.360762
  H       2.481322     -3.144261      6.247172
  H       0.066412     -2.628719      6.500615
  N      -3.966367     -2.562739      4.733644
  N      -4.555103     -1.586250      5.484579
  H      -5.496419     -1.315457      5.173106
  H      -3.957863     -0.764294      5.597302
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.228971366852
  N      -3.601189     -3.288835      1.931600
  C      -3.417061     -4.214682      0.816495
  C      -3.213738     -5.641137      1.308556
  N      -4.162161     -5.946951      2.394831
  C      -5.559367     -6.079809      1.930258
  C      -6.507287     -5.726091      3.062124
  N      -6.066885     -4.486486      3.705731
  Mo     -4.142021     -4.056563      3.724520
  N      -3.245695     -5.398118      4.920246
  C      -2.733203     -6.603665      4.278596
  C      -3.727997     -7.088161      3.229240
  H      -2.594161     -7.415255      5.015022
  H      -1.741828     -6.433641      3.816795
  H      -4.614474     -7.483044      3.743891
  H      -3.305081     -7.893871      2.600108
  H      -7.519859     -5.631238      2.636750
  H      -6.555589     -6.556457      3.795286
  H      -5.707183     -5.370091      1.106696
  H      -5.757927     -7.097582      1.544100
  H      -2.521830     -3.944253      0.226001
  H      -4.273832     -4.167021      0.109444
  H      -2.201906     -5.728641      1.729846
  H      -3.309132     -6.368551      0.479903
  C      -4.413492     -0.920980      1.779917
  C      -3.258815     -1.906865      1.589083
  C      -2.010049     -1.392138      2.351137
  C      -0.860280     -2.343722      2.263217
  C      -0.751898     -3.391256      3.187783
  C       0.268198     -4.336509      3.082468
  C       1.199242     -4.245985      2.039574
  S       2.484830     -5.471906      1.895984
  C       3.910620     -4.634581      2.544748
  C       5.142986     -5.301860      2.421398
  C       6.301685     -4.730069      2.940789
  C       6.254730     -3.484735      3.577669
  C       5.032134     -2.821587      3.688581
  C       3.860334     -3.389081      3.181158
  C       1.103884     -3.202365      1.109066
  C       0.084346     -2.259903      1.229419
  C      -8.132949     -4.591805      5.112733
  C      -7.098105     -3.713591      4.402238
  C      -7.756672     -2.638210      3.479428
  C      -8.347600     -3.172733      2.207187
  C      -7.550676     -3.262527      1.055214
  C      -8.033323     -3.846788     -0.114105
  C      -9.335736     -4.355202     -0.152714
  S      -9.958261     -5.145810     -1.622688
  C      -9.509293     -6.848853     -1.363919
  C      -9.966914     -7.767025     -2.325264
  C      -9.642853     -9.117365     -2.210726
  C      -8.865464     -9.574610     -1.141155
  C      -8.417475     -8.660433     -0.186076
  C      -8.733490     -7.303825     -0.291306
  C     -10.159338     -4.239325      0.977031
  C      -9.666931     -3.648892      2.141280
  C      -4.421259     -4.978789      7.068742
  C      -3.089288     -5.308060      6.382032
  C      -2.014148     -4.301487      6.823471
  C      -0.573319     -4.669322      6.567762
  C      -0.134064     -5.999313      6.497180
  C       1.214545     -6.309067      6.318233
  C       2.167991     -5.284172      6.231361
  S       3.883321     -5.666582      5.959390
  C       4.335005     -6.596789      7.401882
  C       3.640623     -6.554688      8.617681
  C       4.108488     -7.286933      9.709688
  C       5.272537     -8.053601      9.611708
  C       5.968478     -8.088916      8.399313
  C       5.501679     -7.374267      7.296762
  C       1.745553     -3.952271      6.299627
  C       0.391950     -3.657140      6.452717
  H      -4.750021     -0.914645      2.825461
  H      -4.102319      0.099684      1.510077
  H      -5.267865     -1.192971      1.144296
  H      -2.992877     -1.893222      0.514670
  H      -2.298980     -1.260465      3.405268
  H      -1.736194     -0.410683      1.934914
  H      -1.486882     -3.453240      3.995828
  H       0.360773     -5.134976      3.818653
  H       5.188054     -6.270874      1.920234
  H       7.250531     -5.260824      2.842052
  H       7.163615     -3.038230      3.983040
  H       4.978629     -1.850854      4.185697
  H       2.909690     -2.865193      3.282040
  H       1.836450     -3.132974      0.303250
  H       0.016911     -1.444169      0.504572
  H      -8.789606     -3.966520      5.734779
  H      -7.625777     -5.313592      5.769082
  H      -8.765861     -5.150197      4.409730
  H      -6.583577     -3.131771      5.181890
  H      -6.967500     -1.914263      3.226096
  H      -8.526152     -2.109573      4.065311
  H      -6.523785     -2.895263      1.091823
  H      -7.397741     -3.926494     -0.997979
  H     -10.578304     -7.420113     -3.161077
  H     -10.005040     -9.818956     -2.964602
  H      -8.616521    -10.632933     -1.053495
  H      -7.812578     -8.999694      0.657774
  H      -8.376805     -6.601207      0.460999
  H     -11.180580     -4.620350      0.936123
  H     -10.314958     -3.564670      3.016564
  H      -5.190989     -5.700851      6.759651
  H      -4.761854     -3.971930      6.786009
  H      -4.318101     -5.018352      8.162928
  H      -2.798887     -6.316286      6.731298
  H      -2.125981     -4.137013      7.911283
  H      -2.249198     -3.335298      6.348661
  H      -0.848929     -6.818208      6.574640
  H       1.534093     -7.350781      6.255204
  H       2.735206     -5.953274      8.708744
  H       3.556633     -7.247990     10.651148
  H       5.631931     -8.622520     10.470290
  H       6.875621     -8.688678      8.303989
  H       6.035904     -7.418954      6.345186
  H       2.484033     -3.152648      6.220590
  H       0.075214     -2.611990      6.484932
  N      -3.959274     -2.554558      4.738251
  N      -4.505793     -1.560057      5.486335
  H      -5.455454     -1.282542      5.212554
  H      -3.892973     -0.748032      5.590311
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.229746068432
  N      -3.646471     -3.273463      1.953320
  C      -3.501404     -4.202563      0.835517
  C      -3.299919     -5.629402      1.324328
  N      -4.235321     -5.929031      2.426279
  C      -5.638615     -6.061001      1.978222
  C      -6.572488     -5.693338      3.118364
  N      -6.114190     -4.451716      3.748445
  Mo     -4.186331     -4.027259      3.752782
  N      -3.278076     -5.375819      4.937501
  C      -2.779174     -6.583531      4.289825
  C      -3.791799     -7.069150      3.257612
  H      -2.628867     -7.391356      5.028347
  H      -1.794932     -6.415871      3.810478
  H      -4.671170     -7.459478      3.787646
  H      -3.383109     -7.876506      2.621898
  H      -7.590785     -5.594807      2.706795
  H      -6.615311     -6.518212      3.857765
  H      -5.792747     -5.356438      1.151443
  H      -5.840973     -7.081032      1.601002
  H      -2.619941     -3.941204      0.220785
  H      -4.376589     -4.147188      0.152239
  H      -2.282431     -5.728815      1.727836
  H      -3.417890     -6.354308      0.496047
  C      -4.439882     -0.900344      1.805485
  C      -3.295824     -1.895549      1.602547
  C      -2.029429     -1.388773      2.341988
  C      -0.885599     -2.347126      2.237997
  C      -0.754788     -3.379397      3.176761
  C       0.256975     -4.331548      3.058532
  C       1.158974     -4.262716      1.989375
  S       2.437370     -5.494093      1.830614
  C       3.871064     -4.674095      2.485385
  C       5.099096     -5.344181      2.345343
  C       6.263488     -4.784272      2.864846
  C       6.225408     -3.549200      3.521403
  C       5.006600     -2.883218      3.651549
  C       3.830120     -3.438343      3.142258
  C       1.041781     -3.234854      1.044249
  C       0.029168     -2.286013      1.176231
  C      -8.184134     -4.503540      5.157971
  C      -7.135369     -3.653341      4.434448
  C      -7.777182     -2.590626      3.486833
  C      -8.350403     -3.155742      2.220832
  C      -7.531651     -3.285609      1.087480
  C      -7.997173     -3.895229     -0.075447
  C      -9.301660     -4.398098     -0.122816
  S      -9.901492     -5.223512     -1.581214
  C      -9.333317     -6.890848     -1.334711
  C      -9.645433     -7.811066     -2.351030
  C      -9.225895     -9.135368     -2.246039
  C      -8.494242     -9.564149     -1.132928
  C      -8.190948     -8.648618     -0.124058
  C      -8.605407     -7.317765     -0.217932
  C     -10.144075     -4.248495      0.988402
  C      -9.670667     -3.626616      2.143857
  C      -4.431020     -4.949880      7.093009
  C      -3.105630     -5.284764      6.396731
  C      -2.020554     -4.284793      6.829533
  C      -0.580246     -4.659053      6.562701
  C      -0.145696     -5.991599      6.477269
  C       1.200413     -6.306472      6.290836
  C       2.157687     -5.284860      6.213356
  S       3.872816     -5.663786      5.939813
  C       4.313299     -6.623490      7.364651
  C       3.593221     -6.621637      8.566346
  C       4.049452     -7.373920      9.649863
  C       5.226126     -8.121215      9.556300
  C       5.946439     -8.117874      8.357644
  C       5.492252     -7.382545      7.263575
  C       1.742035     -3.951993      6.296676
  C       0.389738     -3.651913      6.455945
  H      -4.756951     -0.888941      2.857174
  H      -4.126707      0.117778      1.528214
  H      -5.306171     -1.168299      1.184946
  H      -3.046717     -1.889258      0.523846
  H      -2.294829     -1.244011      3.400628
  H      -1.758729     -0.411712      1.912593
  H      -1.466094     -3.425708      4.006277
  H       0.365467     -5.120063      3.803633
  H       5.135690     -6.305978      1.829323
  H       7.209892     -5.316560      2.752356
  H       7.138780     -3.113522      3.928670
  H       4.959229     -1.920646      4.164797
  H       2.882109     -2.914011      3.259048
  H       1.752927     -3.181706      0.218259
  H      -0.057033     -1.483598      0.438590
  H      -8.838283     -3.861101      5.764632
  H      -7.690784     -5.221644      5.828343
  H      -8.818017     -5.063574      4.457180
  H      -6.611399     -3.064374      5.202596
  H      -6.981349     -1.874920      3.229750
  H      -8.550437     -2.046494      4.053024
  H      -6.503187     -2.923871      1.134081
  H      -7.345961     -3.999857     -0.945027
  H     -10.217536     -7.485522     -3.222562
  H      -9.474609     -9.839131     -3.042647
  H      -8.168304    -10.602135     -1.054723
  H      -7.624617     -8.965676      0.754559
  H      -8.363293     -6.614030      0.578477
  H     -11.165811     -4.627367      0.939480
  H     -10.334077     -3.514692      3.004406
  H      -5.208051     -5.665201      6.788244
  H      -4.767830     -3.939874      6.816250
  H      -4.319460     -4.993523      8.186734
  H      -2.820025     -6.294351      6.744275
  H      -2.125822     -4.120585      7.917989
  H      -2.254994     -3.317750      6.357104
  H      -0.864237     -6.806929      6.550306
  H       1.515097     -7.348595      6.216379
  H       2.677191     -6.036034      8.652707
  H       3.478126     -7.366625     10.580394
  H       5.576890     -8.705484     10.408212
  H       6.863706     -8.702733      8.266659
  H       6.045155     -7.396927      6.321797
  H       2.484082     -3.155584      6.225642
  H       0.078398     -2.605442      6.501882
  N      -3.972037     -2.525185      4.762092
  N      -4.483558     -1.524071      5.513741
  H      -5.436948     -1.231663      5.260033
  H      -3.858160     -0.720462      5.610515
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.230327265798
  N      -3.623388     -3.288427      1.961223
  C      -3.481804     -4.223543      0.849657
  C      -3.277987     -5.644535      1.348316
  N      -4.219570     -5.940717      2.448243
  C      -5.618161     -6.090855      1.990436
  C      -6.565506     -5.712677      3.117723
  N      -6.114457     -4.464132      3.740896
  Mo     -4.187233     -4.024445      3.760437
  N      -3.268343     -5.363149      4.956472
  C      -2.758604     -6.569102      4.315417
  C      -3.768891     -7.070546      3.289535
  H      -2.596602     -7.368081      5.061097
  H      -1.776704     -6.396027      3.830309
  H      -4.646721     -7.460283      3.822877
  H      -3.357817     -7.879821      2.658084
  H      -7.581525     -5.621578      2.700093
  H      -6.608676     -6.530851      3.864639
  H      -5.769725     -5.399050      1.152678
  H      -5.804433     -7.117436      1.624657
  H      -2.604817     -3.963636      0.228584
  H      -4.360730     -4.175698      0.170346
  H      -2.262695     -5.743046      1.756929
  H      -3.393010     -6.373245      0.522520
  C      -4.426433     -0.923519      1.791761
  C      -3.276031     -1.912149      1.598671
  C      -2.009400     -1.395451      2.334020
  C      -0.859474     -2.349637      2.230948
  C      -0.708495     -3.361084      3.189330
  C       0.304237     -4.312988      3.076948
  C       1.188256     -4.265259      1.992688
  S       2.469103     -5.492944      1.841626
  C       3.899697     -4.668888      2.498748
  C       5.131912     -5.324756      2.343845
  C       6.295226     -4.755732      2.856898
  C       6.250258     -3.527000      3.523766
  C       5.025594     -2.875597      3.672711
  C       3.851527     -3.439349      3.168765
  C       1.050919     -3.259669      1.025792
  C       0.036474     -2.310770      1.152002
  C      -8.199003     -4.508704      5.138054
  C      -7.141127     -3.664814      4.421300
  C      -7.774036     -2.596358      3.472854
  C      -8.360454     -3.158546      2.211731
  C      -7.549256     -3.314778      1.075233
  C      -8.032884     -3.923206     -0.081167
  C      -9.348690     -4.400747     -0.119309
  S      -9.966378     -5.219316     -1.572685
  C      -9.406574     -6.891331     -1.350073
  C      -9.626624     -7.769650     -2.425891
  C      -9.218789     -9.098711     -2.336422
  C      -8.587497     -9.573095     -1.181093
  C      -8.375065     -8.699463     -0.113797
  C      -8.781177     -7.364878     -0.190514
  C     -10.182524     -4.221841      0.992962
  C      -9.690924     -3.600596      2.141299
  C      -4.430668     -4.934076      7.103343
  C      -3.102038     -5.270924      6.414965
  C      -2.016704     -4.274638      6.854761
  C      -0.572783     -4.643335      6.587606
  C      -0.127332     -5.972932      6.486948
  C       1.219857     -6.277600      6.297703
  C       2.171153     -5.250215      6.236646
  S       3.891406     -5.601403      5.963042
  C       4.328288     -6.598273      7.362799
  C       3.595318     -6.631787      8.557401
  C       4.043234     -7.410611      9.625967
  C       5.223833     -8.150292      9.523966
  C       5.956475     -8.111820      8.333485
  C       5.511707     -7.348801      7.254657
  C       1.747109     -3.920833      6.336335
  C       0.391713     -3.630864      6.495192
  H      -4.736563     -0.907573      2.845666
  H      -4.121058      0.095362      1.506982
  H      -5.293343     -1.201773      1.177012
  H      -3.025598     -1.916804      0.520508
  H      -2.269430     -1.238739      3.392105
  H      -1.746781     -0.420021      1.894842
  H      -1.403053     -3.393152      4.032735
  H       0.427046     -5.084784      3.838132
  H       5.172454     -6.282504      1.819965
  H       7.246686     -5.276300      2.731921
  H       7.163098     -3.085531      3.926329
  H       4.972058     -1.918691      4.195870
  H       2.898477     -2.928322      3.300842
  H       1.748148     -3.222403      0.187201
  H      -0.066970     -1.527547      0.396109
  H      -8.855917     -3.864856      5.739827
  H      -7.717461     -5.233037      5.809995
  H      -8.829518     -5.060955      4.427643
  H      -6.616915     -3.082484      5.195128
  H      -6.972496     -1.887865      3.212892
  H      -8.538541     -2.043401      4.042229
  H      -6.513471     -2.973660      1.115269
  H      -7.387403     -4.045253     -0.952581
  H     -10.116519     -7.406656     -3.332225
  H      -9.394271     -9.769651     -3.179567
  H      -8.267354    -10.613968     -1.116836
  H      -7.889011     -9.052746      0.798431
  H      -8.614774     -6.695389      0.653372
  H     -11.211900     -4.581072      0.952538
  H     -10.348643     -3.467326      3.003316
  H      -5.208879     -5.646509      6.796738
  H      -4.763926     -3.922628      6.827840
  H      -4.323675     -4.978848      8.198434
  H      -2.817985     -6.279634      6.766607
  H      -2.128178     -4.114988      7.943043
  H      -2.248486     -3.306162      6.383319
  H      -0.842216     -6.793047      6.548649
  H       1.540647     -7.316232      6.208323
  H       2.676420     -6.052206      8.649423
  H       3.462335     -7.431199     10.550375
  H       5.569096     -8.755069     10.363929
  H       6.877578     -8.690023      8.237305
  H       6.075109     -7.335192      6.319112
  H       2.483498     -3.118529      6.279600
  H       0.073258     -2.586912      6.554841
  N      -3.978645     -2.514802      4.762473
  N      -4.483392     -1.513630      5.503146
  H      -5.441121     -1.219414      5.255394
  H      -3.859961     -0.709036      5.606624
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.230615023990
  N      -3.654574     -3.330841      1.978392
  C      -3.528973     -4.280731      0.878157
  C      -3.331458     -5.695452      1.395997
  N      -4.267437     -5.969972      2.506371
  C      -5.668174     -6.133613      2.060541
  C      -6.612531     -5.730378      3.182749
  N      -6.157336     -4.469598      3.780417
  Mo     -4.226222     -4.032205      3.788887
  N      -3.297191     -5.356870      4.998770
  C      -2.790303     -6.571224      4.370039
  C      -3.810113     -7.086456      3.362468
  H      -2.617977     -7.358903      5.124861
  H      -1.813395     -6.406217      3.870751
  H      -4.685738     -7.464220      3.908173
  H      -3.406551     -7.907638      2.741146
  H      -7.629829     -5.647678      2.766774
  H      -6.652500     -6.533357      3.946582
  H      -5.824324     -5.463278      1.206558
  H      -5.854217     -7.168767      1.720299
  H      -2.658207     -4.033929      0.244003
  H      -4.414716     -4.239526      0.206389
  H      -2.314834     -5.794558      1.801455
  H      -3.454968     -6.435618      0.581643
  C      -4.450754     -0.968255      1.782413
  C      -3.304315     -1.960507      1.589909
  C      -2.028302     -1.440789      2.309044
  C      -0.884158     -2.403155      2.196969
  C      -0.715343     -3.392683      3.174606
  C       0.286116     -4.356254      3.061087
  C       1.141414     -4.341873      1.954213
  S       2.411911     -5.576404      1.800488
  C       3.846081     -4.748976      2.444497
  C       5.072988     -5.416422      2.310739
  C       6.237880     -4.842665      2.815964
  C       6.199169     -3.598102      3.451785
  C       4.977755     -2.935932      3.582213
  C       3.802512     -3.504334      3.088064
  C       0.986142     -3.358579      0.966287
  C      -0.017840     -2.398615      1.093681
  C      -8.245144     -4.495491      5.178969
  C      -7.181379     -3.663017      4.458539
  C      -7.809657     -2.587753      3.512655
  C      -8.406083     -3.151063      2.258473
  C      -7.610887     -3.299468      1.109583
  C      -8.109147     -3.908753     -0.038465
  C      -9.423674     -4.393616     -0.057443
  S     -10.049602     -5.212942     -1.504299
  C      -9.286304     -6.811924     -1.380234
  C      -9.443769     -7.672133     -2.480485
  C      -8.885949     -8.948482     -2.453169
  C      -8.161307     -9.384568     -1.338550
  C      -8.007996     -8.528173     -0.247249
  C      -8.567164     -7.248309     -0.259378
  C     -10.241567     -4.217917      1.064974
  C      -9.736163     -3.593716      2.205198
  C      -4.432845     -4.884581      7.147624
  C      -3.114617     -5.247194      6.453785
  C      -2.016370     -4.252967      6.864229
  C      -0.577681     -4.633375      6.587102
  C      -0.135831     -5.964880      6.500251
  C       1.206867     -6.277368      6.301705
  C       2.162947     -5.257486      6.219034
  S       3.879669     -5.612518      5.929731
  C       4.333577     -6.579452      7.347332
  C       3.642564     -6.546398      8.568002
  C       4.099467     -7.304041      9.647812
  C       5.248875     -8.089058      9.531973
  C       5.941155     -8.114731      8.317831
  C       5.487410     -7.372339      7.228727
  C       1.743733     -3.923966      6.301611
  C       0.390179     -3.626200      6.469470
  H      -4.743441     -0.938366      2.840931
  H      -4.146325      0.046171      1.479965
  H      -5.327830     -1.252124      1.185798
  H      -3.061844     -1.983101      0.510949
  H      -2.276991     -1.275590      3.368096
  H      -1.766341     -0.468328      1.862846
  H      -1.382819     -3.397560      4.039234
  H       0.421481     -5.108070      3.839178
  H       5.108800     -6.387334      1.811629
  H       7.186349     -5.372226      2.707547
  H       7.113617     -3.152556      3.845595
  H       4.928999     -1.967663      4.084070
  H       2.851193     -2.986746      3.209573
  H       1.660581     -3.347153      0.108852
  H      -0.135475     -1.634735      0.320609
  H      -8.892499     -3.842259      5.780566
  H      -7.771956     -5.224242      5.851696
  H      -8.885623     -5.041885      4.472565
  H      -6.653294     -3.088595      5.236372
  H      -7.009663     -1.879560      3.247947
  H      -8.568073     -2.031407      4.086533
  H      -6.577338     -2.950367      1.133836
  H      -7.477251     -4.026047     -0.920126
  H     -10.001166     -7.335657     -3.357335
  H      -9.013772     -9.606349     -3.314782
  H      -7.721013    -10.382402     -1.324713
  H      -7.449862     -8.854008      0.633019
  H      -8.446406     -6.591858      0.603954
  H     -11.269209     -4.583600      1.040994
  H     -10.381689     -3.462809      3.076583
  H      -5.220864     -5.595834      6.865826
  H      -4.759569     -3.875387      6.857846
  H      -4.314928     -4.908280      8.242612
  H      -2.829298     -6.249698      6.824009
  H      -2.115174     -4.066960      7.949106
  H      -2.243848     -3.292890      6.371765
  H      -0.853481     -6.782088      6.580007
  H       1.521380     -7.318678      6.219593
  H       2.750204     -5.929635      8.671405
  H       3.551076     -7.272754     10.591323
  H       5.602199     -8.677180     10.380151
  H       6.838619     -8.727179      8.211700
  H       6.021363     -7.408122      6.277094
  H       2.480964     -3.123728      6.227910
  H       0.075271     -2.580704      6.518812
  N      -4.013613     -2.510035      4.769358
  N      -4.509662     -1.498060      5.499358
  H      -5.473107     -1.204041      5.268531
  H      -3.883673     -0.695144      5.600702
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.230993002416
  N      -3.642444     -3.310424      2.003980
  C      -3.522701     -4.254889      0.896715
  C      -3.325103     -5.673943      1.405906
  N      -4.258635     -5.953993      2.516775
  C      -5.658639     -6.124114      2.071460
  C      -6.605370     -5.725607      3.193043
  N      -6.154836     -4.465273      3.791671
  Mo     -4.223931     -4.021552      3.806401
  N      -3.287060     -5.347284      5.010660
  C      -2.775218     -6.557534      4.375257
  C      -3.796219     -7.072842      3.369107
  H      -2.595671     -7.348457      5.124658
  H      -1.801327     -6.386223      3.873358
  H      -4.670045     -7.453126      3.916165
  H      -3.392287     -7.892849      2.745698
  H      -7.620308     -5.642738      2.773206
  H      -6.647345     -6.529148      3.956382
  H      -5.817337     -5.454680      1.216527
  H      -5.841672     -7.160170      1.732005
  H      -2.654276     -4.005405      0.260356
  H      -4.411094     -4.209681      0.228088
  H      -2.307738     -5.773643      1.810106
  H      -3.448430     -6.410591      0.588607
  C      -4.438467     -0.943951      1.827719
  C      -3.294086     -1.936409      1.621966
  C      -2.017087     -1.422849      2.340741
  C      -0.875377     -2.384292      2.210977
  C      -0.691542     -3.373676      3.185531
  C       0.304335     -4.340229      3.053334
  C       1.141193     -4.326555      1.932037
  S       2.406503     -5.562885      1.753716
  C       3.840470     -4.748534      2.414158
  C       5.061784     -5.431363      2.302750
  C       6.224637     -4.870371      2.826970
  C       6.190376     -3.622717      3.457128
  C       4.974708     -2.945050      3.563558
  C       3.800750     -3.501017      3.052166
  C       0.973066     -3.340190      0.949337
  C      -0.026936     -2.379169      1.094018
  C      -8.256933     -4.486811      5.167793
  C      -7.185793     -3.657082      4.454852
  C      -7.803277     -2.591677      3.492183
  C      -8.387167     -3.162656      2.234013
  C      -7.576328     -3.342217      1.099972
  C      -8.067900     -3.957729     -0.047813
  C      -9.391701     -4.417703     -0.083803
  S     -10.015196     -5.229019     -1.538126
  C      -9.300010     -6.851303     -1.410609
  C      -9.433662     -7.689099     -2.531081
  C      -8.920517     -8.984194     -2.499918
  C      -8.261707     -9.460784     -1.361846
  C      -8.129524     -8.625879     -0.251087
  C      -8.646940     -7.328767     -0.266515
  C     -10.222562     -4.214645      1.024154
  C      -9.723076     -3.585325      2.165349
  C      -4.420792     -4.882240      7.162242
  C      -3.101930     -5.238296      6.466114
  C      -2.010545     -4.234342      6.873750
  C      -0.571067     -4.605755      6.599129
  C      -0.124101     -5.934755      6.517794
  C       1.220447     -6.242705      6.324591
  C       2.173630     -5.219892      6.240582
  S       3.891595     -5.572801      5.952924
  C       4.339221     -6.571541      7.352139
  C       3.651759     -6.555865      8.575176
  C       4.104956     -7.336875      9.639355
  C       5.248805     -8.127941      9.507070
  C       5.938838     -8.134854      8.291664
  C       5.487438     -7.369774      7.217247
  C       1.748317     -3.887089      6.316395
  C       0.393241     -3.593896      6.480263
  H      -4.724368     -0.918191      2.888102
  H      -4.135361      0.071284      1.526709
  H      -5.319965     -1.225665      1.236800
  H      -3.054322     -1.951509      0.542420
  H      -2.262687     -1.272798      3.402681
  H      -1.756354     -0.444628      1.906708
  H      -1.343066     -3.377269      4.062148
  H       0.448713     -5.093110      3.827357
  H       5.094879     -6.404439      1.808119
  H       7.168224     -5.412026      2.736642
  H       7.103440     -3.186152      3.863872
  H       4.929784     -1.974210      4.060857
  H       2.853458     -2.971467      3.156548
  H       1.633433     -3.328474      0.080984
  H      -0.154944     -1.613848      0.324041
  H      -8.911186     -3.827780      5.755704
  H      -7.790879     -5.208276      5.853424
  H      -8.889894     -5.041832      4.461250
  H      -6.668545     -3.076512      5.235607
  H      -6.998812     -1.887815      3.230111
  H      -8.567816     -2.029285      4.052239
  H      -6.537686     -3.009386      1.135052
  H      -7.425526     -4.096109     -0.918973
  H      -9.936904     -7.319924     -3.427192
  H      -9.029804     -9.623970     -3.377578
  H      -7.854754    -10.472622     -1.344792
  H      -7.622097     -8.983753      0.647211
  H      -8.542706     -6.689995      0.610313
  H     -11.256564     -4.561033      0.988833
  H     -10.380098     -3.431407      3.024244
  H      -5.204195     -5.600363      6.883351
  H      -4.754787     -3.875812      6.871107
  H      -4.301635     -4.902419      8.256761
  H      -2.807289     -6.237894      6.838779
  H      -2.107748     -4.043519      7.957986
  H      -2.244429     -3.277699      6.376764
  H      -0.838836     -6.754556      6.598854
  H       1.538775     -7.283902      6.245500
  H       2.764582     -5.933739      8.692568
  H       3.558762     -7.318850     10.584510
  H       5.599205     -8.734848     10.343072
  H       6.831774     -8.751437      8.172071
  H       6.019742     -7.391699      6.264269
  H       2.482381     -3.083379      6.241462
  H       0.074113     -2.549608      6.525305
  N      -4.016194     -2.503806      4.795396
  N      -4.522475     -1.498864      5.529500
  H      -5.483015     -1.206443      5.295416
  H      -3.902490     -0.693297      5.639504
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231160581156
  N      -3.647866     -3.308609      2.031747
  C      -3.524760     -4.260455      0.930229
  C      -3.332233     -5.676576      1.449237
  N      -4.273715     -5.947049      2.554862
  C      -5.669628     -6.120772      2.098156
  C      -6.626489     -5.714647      3.207778
  N      -6.180241     -4.452002      3.805113
  Mo     -4.249630     -4.007774      3.830694
  N      -3.314426     -5.321280      5.048666
  C      -2.799618     -6.536054      4.423807
  C      -3.818196     -7.059815      3.419459
  H      -2.620582     -7.322467      5.178184
  H      -1.825041     -6.367195      3.923586
  H      -4.694917     -7.432082      3.967519
  H      -3.413776     -7.887643      2.806735
  H      -7.636025     -5.631701      2.773300
  H      -6.680083     -6.514087      3.974491
  H      -5.820794     -5.458028      1.236234
  H      -5.851297     -7.159609      1.765678
  H      -2.652150     -4.017017      0.297199
  H      -4.409200     -4.217648      0.256280
  H      -2.317562     -5.771887      1.861668
  H      -3.448579     -6.419212      0.636788
  C      -4.436605     -0.939361      1.833918
  C      -3.295633     -1.938782      1.639284
  C      -2.018809     -1.426535      2.357808
  C      -0.881700     -2.394065      2.233001
  C      -0.693288     -3.372368      3.218090
  C       0.297550     -4.345226      3.088201
  C       1.124934     -4.349092      1.958881
  S       2.384818     -5.593269      1.786361
  C       3.830621     -4.779589      2.422327
  C       5.048668     -5.467983      2.296249
  C       6.222550     -4.905502      2.793855
  C       6.203006     -3.651583      3.412912
  C       4.991206     -2.968648      3.532320
  C       3.806254     -3.524885      3.045766
  C       0.951091     -3.374511      0.965517
  C      -0.043350     -2.407054      1.108071
  C      -8.295979     -4.459548      5.160555
  C      -7.214445     -3.636929      4.454147
  C      -7.816773     -2.577061      3.478150
  C      -8.383684     -3.158076      2.217230
  C      -7.553735     -3.356956      1.100556
  C      -8.028537     -3.984018     -0.047210
  C      -9.353372     -4.440060     -0.099701
  S      -9.956409     -5.269972     -1.552473
  C      -9.212876     -6.879886     -1.412326
  C      -9.264053     -7.700658     -2.552035
  C      -8.729061     -8.987074     -2.511623
  C      -8.128697     -9.470940     -1.344781
  C      -8.076409     -8.652041     -0.214939
  C      -8.617202     -7.364705     -0.239527
  C     -10.203268     -4.218139      0.990344
  C      -9.720424     -3.574921      2.131603
  C      -4.446120     -4.841030      7.201302
  C      -3.129637     -5.203729      6.503492
  C      -2.036013     -4.199122      6.907317
  C      -0.598401     -4.567380      6.625891
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  C       1.196706     -6.194839      6.329409
  C       2.145049     -5.167115      6.237633
  S       3.860234     -5.514138      5.926048
  C       4.318322     -6.566325      7.282289
  C       3.647116     -6.592226      8.513737
  C       4.109787     -7.414666      9.541728
  C       5.247992     -8.206455      9.365324
  C       5.921643     -8.172282      8.141024
  C       5.459213     -7.365869      7.101543
  C       1.715073     -3.836950      6.325383
  C       0.361341     -3.550527      6.503171
  H      -4.722890     -0.896818      2.893480
  H      -4.130762      0.069939      1.516491
  H      -5.319845     -1.228757      1.248149
  H      -3.052759     -1.962885      0.560495
  H      -2.267404     -1.275409      3.419187
  H      -1.752534     -0.450249      1.922796
  H      -1.335772     -3.362713      4.100932
  H       0.446372     -5.088945      3.871739
  H       5.070981     -6.446240      1.811138
  H       7.162560     -5.451810      2.692775
  H       7.124257     -3.213809      3.799817
  H       4.958726     -1.991701      4.019042
  H       2.863527     -2.988476      3.156198
  H       1.603610     -3.376164      0.090923
  H      -0.174054     -1.650249      0.329878
  H      -8.953867     -3.792055      5.735416
  H      -7.838911     -5.175038      5.858855
  H      -8.923968     -5.020887      4.454732
  H      -6.705660     -3.051922      5.237107
  H      -7.006506     -1.877783      3.221112
  H      -8.588233     -2.008611      4.022846
  H      -6.513902     -3.028833      1.149274
  H      -7.371818     -4.138129     -0.905317
  H      -9.719840     -7.324689     -3.470618
  H      -8.775015     -9.613699     -3.404461
  H      -7.704755    -10.475808     -1.319582
  H      -7.614638     -9.016498      0.705394
  H      -8.574932     -6.738869      0.651889
  H     -11.237488     -4.562814      0.943261
  H     -10.390772     -3.408550      2.977966
  H      -5.231688     -5.558265      6.923800
  H      -4.777173     -3.834425      6.907444
  H      -4.326959     -4.858913      8.295661
  H      -2.836827     -6.202444      6.879182
  H      -2.127494     -4.009695      7.992584
  H      -2.272131     -3.242328      6.411789
  H      -0.858670     -6.716983      6.620367
  H       1.518569     -7.234039      6.243517
  H       2.764510     -5.970122      8.665865
  H       3.576153     -7.428502     10.494360
  H       5.605636     -8.846266     10.173449
  H       6.809178     -8.789088      7.986073
  H       5.977911     -7.355902      6.140405
  H       2.444954     -3.029290      6.247346
  H       0.038838     -2.507534      6.554199
  N      -4.048414     -2.482216      4.811618
  N      -4.568636     -1.474672      5.534282
  H      -5.524913     -1.185363      5.285914
  H      -3.952216     -0.667206      5.649153
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231302636270
  N      -3.642638     -3.313291      2.042948
  C      -3.511173     -4.273866      0.949455
  C      -3.315505     -5.684019      1.482236
  N      -4.262166     -5.945840      2.585160
  C      -5.653858     -6.131545      2.119584
  C      -6.620994     -5.720274      3.218503
  N      -6.184044     -4.453744      3.813571
  Mo     -4.255472     -4.000407      3.840922
  N      -3.310079     -5.291420      5.074544
  C      -2.789386     -6.509205      4.461583
  C      -3.806498     -7.048329      3.463384
  H      -2.604923     -7.288378      5.222473
  H      -1.816099     -6.339717      3.959881
  H      -4.683064     -7.413957      4.015896
  H      -3.401250     -7.883567      2.861818
  H      -7.625982     -5.640797      2.771686
  H      -6.681941     -6.515770      3.988301
  H      -5.802321     -5.478514      1.249906
  H      -5.828863     -7.174675      1.796894
  H      -2.636118     -4.032573      0.319007
  H      -4.392077     -4.239996      0.270916
  H      -2.302635     -5.767860      1.901237
  H      -3.422426     -6.435952      0.677536
  C      -4.439111     -0.946547      1.826124
  C      -3.297040     -1.945880      1.637055
  C      -2.019564     -1.429073      2.350467
  C      -0.880649     -2.394242      2.222334
  C      -0.675616     -3.361368      3.214460
  C       0.311816     -4.336752      3.078866
  C       1.121117     -4.353534      1.936679
  S       2.377885     -5.600799      1.757041
  C       3.834153     -4.793222      2.378559
  C       5.043208     -5.499958      2.262801
  C       6.225870     -4.943211      2.744912
  C       6.224647     -3.677349      3.339189
  C       5.022514     -2.976254      3.447058
  C       3.828610     -3.525552      2.974770
  C       0.931203     -3.389646      0.936431
  C      -0.060210     -2.420185      1.084554
  C      -8.299868     -4.474175      5.169521
  C      -7.222623     -3.645294      4.463212
  C      -7.832778     -2.589366      3.490113
  C      -8.408574     -3.172831      2.234044
  C      -7.588828     -3.369863      1.109807
  C      -8.072123     -4.000811     -0.031747
  C      -9.394330     -4.466249     -0.069889
  S     -10.008014     -5.302348     -1.515158
  C      -9.199269     -6.884973     -1.424006
  C      -9.227582     -7.679632     -2.582012
  C      -8.644008     -8.945655     -2.575859
  C      -8.017414     -9.432987     -1.425139
  C      -7.986533     -8.638532     -0.276662
  C      -8.575461     -7.373168     -0.267485
  C     -10.234709     -4.246485      1.027872
  C      -9.743686     -3.596882      2.162344
  C      -4.456255     -4.808528      7.220024
  C      -3.135104     -5.166755      6.528622
  C      -2.047182     -4.154708      6.932925
  C      -0.608360     -4.523203      6.660736
  C      -0.156057     -5.849523      6.592593
  C       1.190429     -6.150685      6.394109
  C       2.137068     -5.122413      6.289055
  S       3.851963     -5.470364      5.980304
  C       4.295867     -6.567602      7.304733
  C       3.641212     -6.602382      8.544074
  C       4.094094     -7.460599      9.545898
  C       5.207370     -8.279726      9.335682
  C       5.864587     -8.236989      8.103029
  C       5.409898     -7.394841      7.088568
  C       1.704170     -3.792597      6.357452
  C       0.350456     -3.506323      6.527161
  H      -4.717816     -0.886976      2.886424
  H      -4.139231      0.057325      1.488093
  H      -5.326477     -1.250044      1.253563
  H      -3.056881     -1.978671      0.557835
  H      -2.268088     -1.283661      3.412996
  H      -1.756019     -0.451188      1.917876
  H      -1.300984     -3.341687      4.107929
  H       0.471532     -5.072109      3.868984
  H       5.052071     -6.488204      1.798335
  H       7.157724     -5.504500      2.652637
  H       7.152240     -3.244133      3.715434
  H       5.005335     -1.989164      3.913408
  H       2.894788     -2.972838      3.074897
  H       1.569392     -3.400948      0.051470
  H      -0.202249     -1.672199      0.300022
  H      -8.960647     -3.807217      5.741930
  H      -7.838826     -5.183274      5.871657
  H      -8.925641     -5.042964      4.468515
  H      -6.719725     -3.057685      5.247702
  H      -7.025313     -1.889052      3.226892
  H      -8.603140     -2.022715      4.038146
  H      -6.550663     -3.035760      1.147018
  H      -7.423805     -4.155084     -0.896159
  H      -9.703159     -7.298972     -3.488319
  H      -8.673409     -9.552488     -3.482734
  H      -7.556531    -10.421618     -1.425537
  H      -7.503132     -9.006984      0.630742
  H      -8.547533     -6.765443      0.636627
  H     -11.266550     -4.599258      0.994470
  H     -10.405488     -3.435045      3.016027
  H      -5.236926     -5.529693      6.938425
  H      -4.789542     -3.803888      6.922757
  H      -4.344015     -4.824803      8.314827
  H      -2.839849     -6.162356      6.909095
  H      -2.143758     -3.958904      8.016644
  H      -2.283474     -3.202129      6.430520
  H      -0.864515     -6.672585      6.686864
  H       1.514080     -7.189970      6.324545
  H       2.778619     -5.959272      8.722443
  H       3.573640     -7.480910     10.505540
  H       5.557377     -8.947758     10.123824
  H       6.731667     -8.874813      7.921033
  H       5.914255     -7.378254      6.119944
  H       2.431992     -2.984333      6.269274
  H       0.026530     -2.463330      6.562069
  N      -4.070371     -2.463450      4.810175
  N      -4.604592     -1.454939      5.520546
  H      -5.556956     -1.172460      5.253886
  H      -3.995618     -0.641111      5.625860
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231422956864
  N      -3.648782     -3.323948      2.045222
  C      -3.517360     -4.289281      0.955800
  C      -3.319811     -5.696365      1.495897
  N      -4.264764     -5.951576      2.602538
  C      -5.657163     -6.141957      2.139845
  C      -6.623855     -5.726529      3.237885
  N      -6.186951     -4.457701      3.827300
  Mo     -4.259139     -4.002490      3.846828
  N      -3.303433     -5.281077      5.084695
  C      -2.786079     -6.502432      4.476345
  C      -3.807310     -7.048842      3.486502
  H      -2.596166     -7.276905      5.240716
  H      -1.815735     -6.334743      3.968165
  H      -4.681910     -7.409392      4.045398
  H      -3.405929     -7.888529      2.888877
  H      -7.628711     -5.648529      2.790586
  H      -6.685597     -6.518989      4.010673
  H      -5.807962     -5.494454      1.266813
  H      -5.831460     -7.186931      1.823504
  H      -2.642939     -4.050126      0.323901
  H      -4.398768     -4.258541      0.278168
  H      -2.306081     -5.775611      1.913111
  H      -3.427277     -6.453606      0.696271
  C      -4.447377     -0.958240      1.822231
  C      -3.306221     -1.957763      1.631774
  C      -2.024677     -1.440944      2.339263
  C      -0.883693     -2.403530      2.202794
  C      -0.664221     -3.366001      3.195767
  C       0.322489     -4.340665      3.053109
  C       1.118109     -4.360675      1.902134
  S       2.376590     -5.604239      1.712666
  C       3.820907     -4.810921      2.378621
  C       5.021501     -5.537959      2.317898
  C       6.193440     -4.994585      2.839506
  C       6.189433     -3.722948      3.421239
  C       4.995702     -3.002117      3.475199
  C       3.812553     -3.537063      2.961639
  C       0.915695     -3.400198      0.901111
  C      -0.076331     -2.432638      1.055976
  C      -8.299980     -4.477428      5.187576
  C      -7.225357     -3.649015      4.476745
  C      -7.839916     -2.595668      3.502807
  C      -8.422098     -3.181428      2.249949
  C      -7.610608     -3.373219      1.118421
  C      -8.099935     -4.005943     -0.019750
  C      -9.420022     -4.478093     -0.047556
  S     -10.043232     -5.313697     -1.488820
  C      -9.189069     -6.873525     -1.434394
  C      -9.210146     -7.652044     -2.602805
  C      -8.592885     -8.902107     -2.621080
  C      -7.939823     -9.387619     -1.484675
  C      -7.917198     -8.608688     -0.325103
  C      -8.539862     -7.360521     -0.291672
  C     -10.252330     -4.263713      1.057279
  C      -9.755608     -3.611358      2.187742
  C      -4.447868     -4.791794      7.227783
  C      -3.126315     -5.148349      6.536742
  C      -2.040133     -4.129132      6.928162
  C      -0.601793     -4.500415      6.648709
  C      -0.150859     -5.828540      6.601720
  C       1.193173     -6.135888      6.397822
  C       2.140540     -5.111712      6.266750
  S       3.851721     -5.466134      5.948921
  C       4.297226     -6.560851      7.274361
  C       3.658138     -6.574497      8.522144
  C       4.111621     -7.429753      9.525948
  C       5.210936     -8.265901      9.309158
  C       5.853064     -8.243947      8.068290
  C       5.396740     -7.405209      7.051478
  C       1.710032     -3.780051      6.313508
  C       0.357766     -3.488125      6.488597
  H      -4.718242     -0.889719      2.883980
  H      -4.151294      0.042552      1.472335
  H      -5.338802     -1.268133      1.260033
  H      -3.072757     -1.994363      0.551253
  H      -2.269740     -1.302382      3.403668
  H      -1.764057     -0.460328      1.911076
  H      -1.275525     -3.341995      4.097826
  H       0.491045     -5.072151      3.844642
  H       5.032558     -6.531576      1.865048
  H       7.118689     -5.571750      2.789263
  H       7.108198     -3.300493      3.829808
  H       4.976700     -2.010325      3.931234
  H       2.884848     -2.968083      3.020217
  H       1.544152     -3.413463      0.009309
  H      -0.228401     -1.688513      0.269740
  H      -8.960739     -3.808828      5.758025
  H      -7.836876     -5.181987      5.892844
  H      -8.925857     -5.050760      4.490603
  H      -6.722032     -3.059564      5.259383
  H      -7.033880     -1.895327      3.234385
  H      -8.608484     -2.028412      4.052433
  H      -6.574241     -3.032942      1.146629
  H      -7.458913     -4.155321     -0.890331
  H      -9.705612     -7.271272     -3.498255
  H      -8.616282     -9.496575     -3.536162
  H      -7.452343    -10.363140     -1.503801
  H      -7.413539     -8.976910      0.571149
  H      -8.518438     -6.764017      0.620435
  H     -11.282661     -4.621392      1.032818
  H     -10.411661     -3.453086      3.046437
  H      -5.225436     -5.518225      6.952133
  H      -4.786374     -3.790949      6.923063
  H      -4.334227     -4.799821      8.322565
  H      -2.826453     -6.140005      6.922974
  H      -2.131126     -3.925263      8.010818
  H      -2.283053     -3.180953      6.421146
  H      -0.858786     -6.649002      6.718560
  H       1.513994     -7.177066      6.345572
  H       2.807033     -5.917729      8.704796
  H       3.603456     -7.434122     10.492265
  H       5.561715     -8.931087     10.099285
  H       6.708797     -8.895372      7.881450
  H       5.887777     -7.405599      6.076392
  H       2.438373     -2.974616      6.205867
  H       0.036174     -2.443980      6.508202
  N      -4.080926     -2.460284      4.809135
  N      -4.599440     -1.443679      5.520378
  H      -5.562912     -1.164810      5.287109
  H      -3.983046     -0.635051      5.629353
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231505164702
  N      -3.669954     -3.348564      2.070977
  C      -3.545458     -4.319802      0.985774
  C      -3.352769     -5.724668      1.533003
  N      -4.296940     -5.969882      2.643832
  C      -5.690759     -6.160412      2.184437
  C      -6.655785     -5.735197      3.280521
  N      -6.212452     -4.464147      3.861252
  Mo     -4.283101     -4.015790      3.875460
  N      -3.326668     -5.287572      5.119445
  C      -2.815271     -6.514403      4.516901
  C      -3.840976     -7.063215      3.533283
  H      -2.625923     -7.284373      5.285765
  H      -1.845530     -6.351815      4.004903
  H      -4.715204     -7.416149      4.097762
  H      -3.445530     -7.907700      2.938411
  H      -7.660352     -5.655619      2.833070
  H      -6.721512     -6.522327      4.058622
  H      -5.841383     -5.518058      1.307809
  H      -5.866137     -7.206889      1.874852
  H      -2.670657     -4.087382      0.352100
  H      -4.428113     -4.286538      0.309972
  H      -2.338333     -5.806124      1.947870
  H      -3.466476     -6.486050      0.737958
  C      -4.454833     -0.979960      1.841645
  C      -3.320056     -1.986284      1.651620
  C      -2.032713     -1.475777      2.353196
  C      -0.896246     -2.442613      2.207776
  C      -0.663949     -3.398295      3.204672
  C       0.317090     -4.376602      3.054325
  C       1.095584     -4.407421      1.892054
  S       2.342825     -5.660278      1.691506
  C       3.801504     -4.870634      2.328388
  C       4.992838     -5.611899      2.270629
  C       6.175654     -5.071424      2.769901
  C       6.190933     -3.788927      3.327266
  C       5.005810     -3.054344      3.379418
  C       3.812345     -3.586167      2.887057
  C       0.884005     -3.451464      0.888725
  C      -0.103890     -2.480638      1.050587
  C      -8.336213     -4.459109      5.203607
  C      -7.248521     -3.643185      4.498370
  C      -7.842454     -2.586434      3.513388
  C      -8.411617     -3.171654      2.254611
  C      -7.584009     -3.373208      1.136320
  C      -8.059180     -4.007593     -0.006608
  C      -9.382352     -4.468896     -0.053161
  S      -9.992052     -5.301567     -1.500757
  C      -9.094051     -6.836239     -1.465577
  C      -9.077266     -7.592029     -2.648609
  C      -8.425600     -8.824292     -2.680935
  C      -7.774856     -9.312836     -1.544425
  C      -7.791441     -8.556882     -0.369671
  C      -8.450034     -7.327889     -0.321679
  C     -10.230774     -4.243291      1.037065
  C      -9.747318     -3.590518      2.172614
  C      -4.478060     -4.794374      7.256258
  C      -3.151827     -5.146209      6.571233
  C      -2.074144     -4.118960      6.962603
  C      -0.631257     -4.473761      6.678430
  C      -0.163099     -5.797204      6.635924
  C       1.183678     -6.089442      6.427993
  C       2.117588     -5.053599      6.291077
  S       3.831644     -5.381432      5.962745
  C       4.294319     -6.499225      7.261765
  C       3.684786     -6.519911      8.524451
  C       4.152118     -7.392257      9.507237
  C       5.236396     -8.237438      9.254148
  C       5.849855     -8.207830      7.999122
  C       5.379198     -7.352225      7.002982
  C       1.670416     -3.727198      6.333852
  C       0.314659     -3.451370      6.510571
  H      -4.720059     -0.902892      2.904549
  H      -4.156549      0.017218      1.483029
  H      -5.350295     -1.290324      1.286566
  H      -3.091964     -2.027912      0.570160
  H      -2.270907     -1.338606      3.419321
  H      -1.771260     -0.495303      1.924860
  H      -1.261110     -3.366266      4.116920
  H       0.491919     -5.105072      3.845777
  H       4.988054     -6.614420      1.837516
  H       7.094132     -5.659458      2.721785
  H       7.117947     -3.369164      3.719670
  H       5.001557     -2.054044      3.816795
  H       2.891260     -3.005907      2.942844
  H       1.500645     -3.472079     -0.011063
  H      -0.265098     -1.741559      0.261448
  H      -8.997635     -3.784107      5.765340
  H      -7.885033     -5.164726      5.915471
  H      -8.958464     -5.029590      4.500920
  H      -6.745727     -3.055343      5.282582
  H      -7.026282     -1.894718      3.253500
  H      -8.612389     -2.009725      4.050945
  H      -6.545407     -3.041351      1.180263
  H      -7.406165     -4.164280     -0.866737
  H      -9.569413     -7.207338     -3.544213
  H      -8.418398     -9.400912     -3.607591
  H      -7.259083    -10.273387     -1.574964
  H      -7.291360     -8.928748      0.526975
  H      -8.461907     -6.750009      0.603137
  H     -11.263756     -4.591729      0.997002
  H     -10.416458     -3.421963      3.019197
  H      -5.249719     -5.528061      6.984537
  H      -4.823490     -3.798508      6.942851
  H      -4.366177     -4.793656      8.351425
  H      -2.848257     -6.134898      6.962851
  H      -2.165392     -3.922316      8.046486
  H      -2.329592     -3.171262      6.460605
  H      -0.860305     -6.626284      6.759373
  H       1.516870     -7.127574      6.378701
  H       2.846170     -5.855871      8.734446
  H       3.667234     -7.402847     10.485336
  H       5.598429     -8.915291     10.028313
  H       6.693743     -8.866220      7.784981
  H       5.845988     -7.346619      6.016309
  H       2.388407     -2.913315      6.221180
  H      -0.019671     -2.411072      6.527519
  N      -4.101256     -2.468267      4.831196
  N      -4.622362     -1.449979      5.535498
  H      -5.585301     -1.173454      5.292027
  H      -4.008274     -0.638603      5.634487
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231586720644
  N      -3.665860     -3.337734      2.066615
  C      -3.535342     -4.311015      0.984145
  C      -3.342050     -5.713727      1.535752
  N      -4.289668     -5.957894      2.643303
  C      -5.681277     -6.150755      2.179310
  C      -6.650792     -5.727142      3.271535
  N      -6.211599     -4.454916      3.853205
  Mo     -4.283923     -4.002537      3.870575
  N      -3.328538     -5.268286      5.119816
  C      -2.813904     -6.496187      4.522621
  C      -3.835519     -7.048160      3.536865
  H      -2.627661     -7.264071      5.294305
  H      -1.842193     -6.333947      4.014387
  H      -4.711255     -7.400666      4.099452
  H      -3.437041     -7.893759      2.945400
  H      -7.653843     -5.650146      2.819834
  H      -6.718201     -6.514088      4.049779
  H      -5.829976     -5.508756      1.301886
  H      -5.853532     -7.197848      1.869453
  H      -2.658009     -4.078870      0.353809
  H      -4.415331     -4.280210      0.304628
  H      -2.328977     -5.791890      1.954758
  H      -3.451332     -6.477588      0.742482
  C      -4.443518     -0.966166      1.829962
  C      -3.311632     -1.977043      1.645849
  C      -2.024359     -1.468977      2.348719
  C      -0.889432     -2.438191      2.205273
  C      -0.655908     -3.389336      3.206574
  C       0.326094     -4.367529      3.060323
  C       1.103788     -4.403514      1.897390
  S       2.349184     -5.659273      1.701189
  C       3.808854     -4.878028      2.346521
  C       4.991632     -5.634817      2.313297
  C       6.175655     -5.101740      2.817884
  C       6.201240     -3.810658      3.355057
  C       5.025095     -3.060300      3.381919
  C       3.830106     -3.584947      2.884773
  C       0.890412     -3.452808      0.889129
  C      -0.097894     -2.481297      1.047437
  C      -8.331558     -4.456614      5.201773
  C      -7.249805     -3.637309      4.491409
  C      -7.851857     -2.586381      3.505315
  C      -8.428561     -3.182134      2.255427
  C      -7.607286     -3.390941      1.133981
  C      -8.087472     -4.035491     -0.000950
  C      -9.409024     -4.502240     -0.034631
  S     -10.026002     -5.353064     -1.468228
  C      -9.094095     -6.867594     -1.438007
  C      -9.052276     -7.614192     -2.626490
  C      -8.371791     -8.830819     -2.663271
  C      -7.716863     -9.312428     -1.526008
  C      -7.758297     -8.565680     -0.345869
  C      -8.445990     -7.352631     -0.293125
  C     -10.251472     -4.270646      1.059127
  C      -9.763334     -3.606305      2.185965
  C      -4.496138     -4.779529      7.250662
  C      -3.164500     -5.127024      6.573407
  C      -2.092365     -4.098444      6.973704
  C      -0.647782     -4.447853      6.694617
  C      -0.174945     -5.769604      6.648031
  C       1.173618     -6.056052      6.442893
  C       2.104128     -5.015864      6.312499
  S       3.819352     -5.333623      5.979771
  C       4.280011     -6.497011      7.238843
  C       3.675640     -6.556577      8.503072
  C       4.142400     -7.464159      9.454023
  C       5.221041     -8.306122      9.167724
  C       5.829539     -8.237706      7.911682
  C       5.359235     -7.346615      6.946742
  C       1.651935     -3.691373      6.360321
  C       0.294639     -3.421413      6.534564
  H      -4.711636     -0.882924      2.891761
  H      -4.141298      0.028454      1.467120
  H      -5.338434     -1.276339      1.273601
  H      -3.081605     -2.021069      0.564818
  H      -2.263910     -1.331366      3.414472
  H      -1.760417     -0.489050      1.920487
  H      -1.252682     -3.353794      4.118991
  H       0.501625     -5.093086      3.854836
  H       4.978757     -6.644181      1.896268
  H       7.087016     -5.702265      2.789678
  H       7.129073     -3.396694      3.751996
  H       5.028636     -2.053098      3.803466
  H       2.916257     -2.991911      2.920836
  H       1.506424     -3.477646     -0.011097
  H      -0.259894     -1.745681      0.255063
  H      -8.996008     -3.783791      5.762664
  H      -7.874620     -5.157267      5.915055
  H      -8.951476     -5.032902      4.501519
  H      -6.746981     -3.045028      5.272408
  H      -7.038404     -1.895378      3.235291
  H      -8.618873     -2.007325      4.044691
  H      -6.569023     -3.057031      1.169086
  H      -7.438735     -4.197340     -0.863451
  H      -9.547622     -7.234667     -3.522636
  H      -8.345391     -9.400430     -3.594068
  H      -7.178402    -10.260474     -1.560195
  H      -7.255450     -8.932577      0.551482
  H      -8.478152     -6.782347      0.636102
  H     -11.283145     -4.624286      1.028872
  H     -10.427521     -3.433607      3.035788
  H      -5.264567     -5.513950      6.971240
  H      -4.841394     -3.783549      6.937307
  H      -4.391481     -4.781624      8.346623
  H      -2.861328     -6.115763      6.965614
  H      -2.189672     -3.906542      8.058036
  H      -2.347794     -3.149529      6.473757
  H      -0.869632     -6.602125      6.764769
  H       1.510441     -7.092791      6.389875
  H       2.841667     -5.895140      8.738907
  H       3.661704     -7.505103     10.433529
  H       5.582729     -9.011411      9.917357
  H       6.669120     -8.893020      7.672049
  H       5.821786     -7.309856      5.958331
  H       2.367225     -2.874377      6.252057
  H      -0.043600     -2.382302      6.554082
  N      -4.108128     -2.452093      4.823076
  N      -4.634990     -1.432631      5.522145
  H      -5.593669     -1.156191      5.263849
  H      -4.022145     -0.619923      5.616120
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231644130286
  N      -3.661254     -3.338384      2.069771
  C      -3.517144     -4.318053      0.995351
  C      -3.319792     -5.714827      1.559108
  N      -4.272544     -5.955185      2.661991
  C      -5.660520     -6.153060      2.191176
  C      -6.637188     -5.729981      3.276767
  N      -6.205047     -4.456458      3.858674
  Mo     -4.280492     -3.995161      3.876661
  N      -3.323389     -5.246526      5.136509
  C      -2.803983     -6.477530      4.550844
  C      -3.820177     -7.038028      3.564485
  H      -2.620455     -7.239522      5.329001
  H      -1.830308     -6.317237      4.046267
  H      -4.697611     -7.388953      4.125482
  H      -3.416958     -7.886748      2.980572
  H      -7.637549     -5.656351      2.819805
  H      -6.707217     -6.515842      4.055875
  H      -5.806366     -5.512947      1.311566
  H      -5.827684     -7.201517      1.882405
  H      -2.636618     -4.085829      0.369445
  H      -4.392702     -4.297113      0.309697
  H      -2.309010     -5.784374      1.985151
  H      -3.420264     -6.485517      0.771331
  C      -4.442493     -0.969706      1.818116
  C      -3.308120     -1.979750      1.643164
  C      -2.023212     -1.467131      2.346737
  C      -0.885640     -2.434948      2.209003
  C      -0.648472     -3.379260      3.216458
  C       0.338761     -4.353998      3.077250
  C       1.115080     -4.395609      1.913255
  S       2.360207     -5.652545      1.722090
  C       3.821957     -4.876403      2.369338
  C       4.995808     -5.648036      2.361595
  C       6.182678     -5.118573      2.863512
  C       6.220494     -3.816219      3.371887
  C       5.053678     -3.050757      3.372441
  C       3.855812     -3.571619      2.877850
  C       0.895320     -3.454302      0.897318
  C      -0.095326     -2.483997      1.050512
  C      -8.327973     -4.468852      5.202772
  C      -7.248450     -3.644779      4.494829
  C      -7.853234     -2.597476      3.507131
  C      -8.422245     -3.190895      2.251856
  C      -7.596386     -3.390492      1.131784
  C      -8.070242     -4.029311     -0.009895
  C      -9.389632     -4.502295     -0.051309
  S     -10.002836     -5.344485     -1.492893
  C      -9.104611     -6.879623     -1.462117
  C      -9.079631     -7.626831     -2.650984
  C      -8.426380     -8.858338     -2.688514
  C      -7.781954     -9.354797     -1.551802
  C      -7.805536     -8.607323     -0.371722
  C      -8.466126     -7.379129     -0.318489
  C     -10.235996     -4.281421      1.041946
  C      -9.754614     -3.622071      2.175021
  C      -4.508323     -4.754952      7.260233
  C      -3.172087     -5.101567      6.591297
  C      -2.104881     -4.071249      6.996523
  C      -0.660138     -4.417311      6.721452
  C      -0.182355     -5.737108      6.677122
  C       1.167281     -6.018123      6.473784
  C       2.093793     -4.974274      6.341705
  S       3.809750     -5.280339      6.001962
  C       4.273388     -6.487001      7.218655
  C       3.676200     -6.587400      8.484023
  C       4.145566     -7.528153      9.400960
  C       5.220009     -8.362958      9.079767
  C       5.821509     -8.253849      7.823306
  C       5.348251     -7.329389      6.891737
  C       1.636311     -3.651737      6.388085
  C       0.277903     -3.387361      6.561489
  H      -4.713503     -0.878033      2.878341
  H      -4.141467      0.022554      1.447748
  H      -5.335550     -1.285942      1.261814
  H      -3.075248     -2.028409      0.562845
  H      -2.265340     -1.326071      3.411380
  H      -1.760023     -0.488361      1.915417
  H      -1.245966     -3.341787      4.127814
  H       0.519076     -5.073639      3.877601
  H       4.972967     -6.666778      1.968415
  H       7.086508     -5.731120      2.856601
  H       7.150331     -3.405354      3.767473
  H       5.066485     -2.034359      3.771170
  H       2.949728     -2.966245      2.892880
  H       1.509342     -3.484528     -0.004143
  H      -0.261111     -1.754879      0.252892
  H      -8.998737     -3.799733      5.760577
  H      -7.869187     -5.165990      5.918301
  H      -8.941605     -5.049321      4.500331
  H      -6.749817     -3.049432      5.276353
  H      -7.041725     -1.902435      3.241731
  H      -8.625392     -2.024009      4.045275
  H      -6.559667     -3.051835      1.171960
  H      -7.417458     -4.181478     -0.871178
  H      -9.567143     -7.236464     -3.546702
  H      -8.413499     -9.428363     -3.619425
  H      -7.264511    -10.314522     -1.586623
  H      -7.310241     -8.985361      0.525318
  H      -8.484965     -6.808178      0.609394
  H     -11.265844     -4.640113      1.006315
  H     -10.422570     -3.458464      3.023760
  H      -5.274508     -5.490229      6.976438
  H      -4.852398     -3.759576      6.944043
  H      -4.409971     -4.756151      8.356766
  H      -2.869250     -6.088879      6.987618
  H      -2.207696     -3.880472      8.080620
  H      -2.358027     -3.122653      6.494813
  H      -0.873999     -6.572543      6.792985
  H       1.507679     -7.053070      6.422142
  H       2.845846     -5.931351      8.747072
  H       3.670565     -7.600968     10.381443
  H       5.583938     -9.094110      9.803171
  H       6.657909     -8.903024      7.557083
  H       5.805370     -7.259540      5.902243
  H       2.348401     -2.831859      6.279633
  H      -0.064653     -2.349629      6.579061
  N      -4.115837     -2.437262      4.819013
  N      -4.653093     -1.416112      5.508461
  H      -5.610191     -1.145903      5.240951
  H      -4.044550     -0.600406      5.602445
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231712643420
  N      -3.667172     -3.341634      2.076633
  C      -3.524279     -4.322054      1.002597
  C      -3.329016     -5.718854      1.567516
  N      -4.281682     -5.956876      2.671143
  C      -5.670023     -6.154035      2.201257
  C      -6.646603     -5.729217      3.286267
  N      -6.212754     -4.455317      3.867066
  Mo     -4.288033     -3.996014      3.884235
  N      -3.331736     -5.246376      5.144973
  C      -2.813626     -6.478835      4.560867
  C      -3.830196     -7.039236      3.574755
  H      -2.631211     -7.239939      5.340049
  H      -1.839721     -6.319863      4.056272
  H      -4.707972     -7.388995      4.135936
  H      -3.427760     -7.888784      2.991444
  H      -7.646874     -5.655241      2.828524
  H      -6.718110     -6.514136      4.066255
  H      -5.815588     -5.514404      1.321350
  H      -5.837924     -7.202516      1.892905
  H      -2.643496     -4.091569      0.376577
  H      -4.399917     -4.300091      0.317117
  H      -2.318213     -5.789621      1.993191
  H      -3.431124     -6.490318      0.780590
  C      -4.439622     -0.970115      1.830342
  C      -3.309033     -1.983697      1.652003
  C      -2.021527     -1.478318      2.355669
  C      -0.887021     -2.448872      2.211272
  C      -0.643870     -3.392439      3.218078
  C       0.340296     -4.369135      3.072231
  C       1.106861     -4.414103      1.901969
  S       2.345663     -5.675407      1.700567
  C       3.810513     -4.910398      2.353232
  C       4.972950     -5.698650      2.371917
  C       6.161296     -5.177909      2.879438
  C       6.211561     -3.868491      3.368068
  C       5.055814     -3.086811      3.342858
  C       3.856876     -3.598385      2.841512
  C       0.881735     -3.473015      0.887186
  C      -0.105583     -2.500557      1.047034
  C      -8.340001     -4.457904      5.205352
  C      -7.255880     -3.639075      4.498594
  C      -7.854295     -2.592286      3.506256
  C      -8.422155     -3.189616      2.252886
  C      -7.593843     -3.396250      1.136000
  C      -8.065572     -4.040233     -0.003255
  C      -9.385611     -4.511061     -0.045280
  S      -9.997536     -5.360086     -1.482787
  C      -9.069612     -6.877287     -1.459603
  C      -9.017248     -7.610907     -2.655942
  C      -8.341193     -8.829808     -2.698670
  C      -7.700513     -9.326388     -1.559897
  C      -7.751712     -8.592575     -0.372208
  C      -8.435864     -7.377671     -0.313500
  C     -10.234519     -4.282588      1.044261
  C      -9.755211     -3.617787      2.174796
  C      -4.526554     -4.760973      7.264047
  C      -3.185840     -5.100246      6.600512
  C      -2.126722     -4.062801      7.007830
  C      -0.679155     -4.397622      6.733286
  C      -0.190553     -5.713713      6.691017
  C       1.161409     -5.984711      6.490476
  C       2.080071     -4.933789      6.359523
  S       3.798491     -5.220345      6.017557
  C       4.271160     -6.451317      7.205719
  C       3.683236     -6.577425      8.473205
  C       4.160225     -7.535476      9.367898
  C       5.233724     -8.361786      9.022496
  C       5.826410     -8.226728      7.764522
  C       5.344904     -7.285157      6.854592
  C       1.612034     -3.614681      6.403943
  C       0.251104     -3.360729      6.573992
  H      -4.708606     -0.878412      2.891060
  H      -4.135897      0.021489      1.460488
  H      -5.334623     -1.282630      1.275094
  H      -3.077849     -2.030833      0.571254
  H      -2.261318     -1.341287      3.421348
  H      -1.755929     -0.498265      1.928665
  H      -1.234126     -3.353933      4.134174
  H       0.524932     -5.088403      3.871382
  H       4.939690     -6.723513      1.995783
  H       7.056219     -5.803238      2.893454
  H       7.142309     -3.464714      3.768665
  H       5.078190     -2.064642      3.725942
  H       2.959173     -2.980291      2.836409
  H       1.488581     -3.505608     -0.018987
  H      -0.276049     -1.772010      0.249945
  H      -9.010940     -3.785630      5.758981
  H      -7.885788     -5.154543      5.924178
  H      -8.952555     -5.038133      4.501797
  H      -6.757069     -3.043536      5.279827
  H      -7.039677     -1.901253      3.239701
  H      -8.625061     -2.013557      4.040653
  H      -6.556477     -3.059652      1.177172
  H      -7.410454     -4.197866     -0.861734
  H      -9.501053     -7.219725     -3.553276
  H      -8.306921     -9.389348     -3.635324
  H      -7.164641    -10.275731     -1.598998
  H      -7.260165     -8.971214      0.526558
  H      -8.477413     -6.817720      0.620853
  H     -11.264684     -4.640166      1.007877
  H     -10.425078     -3.448420      3.020825
  H      -5.287314     -5.501328      6.979195
  H      -4.875517     -3.768269      6.944725
  H      -4.431706     -4.759438      8.360854
  H      -2.878045     -6.085096      6.999124
  H      -2.232169     -3.873785      8.091938
  H      -2.386199     -3.115550      6.506864
  H      -0.875669     -6.554486      6.806825
  H       1.509419     -7.017363      6.440193
  H       2.854055     -5.927732      8.754994
  H       3.692421     -7.628569     10.350059
  H       5.603812     -9.106418      9.728765
  H       6.661969     -8.869069      7.479941
  H       5.794541     -7.194610      5.863516
  H       2.317985     -2.789170      6.297866
  H      -0.099331     -2.325641      6.591170
  N      -4.122902     -2.437962      4.825804
  N      -4.655176     -1.413475      5.515100
  H      -5.612890     -1.141285      5.250981
  H      -4.043071     -0.599995      5.607618
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231750931328
  N      -3.667917     -3.352021      2.083395
  C      -3.525015     -4.336855      1.013200
  C      -3.333966     -5.732446      1.583403
  N      -4.287973     -5.964406      2.687398
  C      -5.676291     -6.161400      2.217290
  C      -6.653040     -5.731340      3.299953
  N      -6.217374     -4.456040      3.875985
  Mo     -4.292114     -3.998935      3.893394
  N      -3.340717     -5.246554      5.160193
  C      -2.823922     -6.482353      4.581383
  C      -3.839521     -7.044699      3.595283
  H      -2.643732     -7.240619      5.363730
  H      -1.849201     -6.326333      4.077447
  H      -4.718779     -7.391839      4.155750
  H      -3.437016     -7.896426      3.015176
  H      -7.652792     -5.657020      2.841255
  H      -6.726740     -6.512904      4.083175
  H      -5.820316     -5.524146      1.335487
  H      -5.845222     -7.210465      1.911647
  H      -2.642755     -4.110588      0.387931
  H      -4.399347     -4.315683      0.326081
  H      -2.323681     -5.804680      2.010082
  H      -3.437802     -6.506572      0.799233
  C      -4.426228     -0.977054      1.832980
  C      -3.300504     -1.996648      1.658041
  C      -2.012274     -1.497824      2.364570
  C      -0.881145     -2.472475      2.220103
  C      -0.635936     -3.413481      3.228762
  C       0.346223     -4.391869      3.082165
  C       1.108871     -4.441389      1.909456
  S       2.344865     -5.705198      1.707708
  C       3.809431     -4.941593      2.361725
  C       4.967366     -5.735592      2.400194
  C       6.155005     -5.212976      2.907799
  C       6.208232     -3.896991      3.378077
  C       5.056250     -3.110287      3.334640
  C       3.858581     -3.623202      2.832111
  C       0.882272     -3.502403      0.893256
  C      -0.103287     -2.528320      1.053718
  C      -8.350296     -4.444194      5.204598
  C      -7.260710     -3.632731      4.497932
  C      -7.852366     -2.588897      3.497757
  C      -8.421520     -3.189137      2.246203
  C      -7.594165     -3.401866      1.129538
  C      -8.068032     -4.048516     -0.007477
  C      -9.389792     -4.514772     -0.048056
  S     -10.005874     -5.365275     -1.482964
  C      -9.059276     -6.870726     -1.473598
  C      -9.007195     -7.599994     -2.672576
  C      -8.317804     -8.811080     -2.723819
  C      -7.663207     -9.303532     -1.591161
  C      -7.714157     -8.573921     -0.400875
  C      -8.411838     -7.367282     -0.333662
  C     -10.237440     -4.280287      1.041156
  C      -9.756057     -3.612899      2.169298
  C      -4.546634     -4.760577      7.272799
  C      -3.201609     -5.095639      6.616021
  C      -2.150412     -4.050093      7.023789
  C      -0.699954     -4.374352      6.752443
  C      -0.199048     -5.686182      6.719621
  C       1.155333     -5.946742      6.520711
  C       2.064371     -4.888408      6.382256
  S       3.784700     -5.151927      6.035065
  C       4.273881     -6.410745      7.186035
  C       3.703867     -6.568624      8.458125
  C       4.194235     -7.547452      9.322322
  C       5.264312     -8.362976      8.941865
  C       5.839615     -8.195877      7.679727
  C       5.343860     -7.233569      6.799632
  C       1.584086     -3.573093      6.417013
  C       0.221024     -3.330271      6.585211
  H      -4.698381     -0.885177      2.892795
  H      -4.115706      0.013483      1.465846
  H      -5.320855     -1.283581      1.274034
  H      -3.066392     -2.046043      0.578010
  H      -2.252585     -1.359723      3.429971
  H      -1.741713     -0.518634      1.938418
  H      -1.222810     -3.372862      4.146915
  H       0.533379     -5.108539      3.882470
  H       4.930817     -6.766027      2.039950
  H       7.046854     -5.842201      2.937220
  H       7.138297     -3.492111      3.779151
  H       5.080683     -2.083083      3.703802
  H       2.963024     -3.001805      2.813087
  H       1.486237     -3.538041     -0.014728
  H      -0.274975     -1.801222      0.255571
  H      -9.021067     -3.766927      5.752240
  H      -7.901782     -5.139455      5.928280
  H      -8.962160     -5.025146      4.501012
  H      -6.762561     -3.034549      5.277545
  H      -7.034302     -1.902676      3.229037
  H      -8.621134     -2.004060      4.028343
  H      -6.555955     -3.067535      1.169146
  H      -7.413274     -4.210889     -0.865406
  H      -9.501317     -7.211192     -3.565293
  H      -8.283790     -9.367554     -3.662295
  H      -7.116756    -10.246506     -1.637165
  H      -7.211711     -8.949162      0.493235
  H      -8.453398     -6.810346      0.602698
  H     -11.268696     -4.634810      1.005889
  H     -10.425440     -3.438309      3.014608
  H      -5.302099     -5.507899      6.992116
  H      -4.900650     -3.772373      6.945056
  H      -4.454664     -4.749935      8.369782
  H      -2.889392     -6.076936      7.019816
  H      -2.259629     -3.860526      8.107361
  H      -2.414639     -3.105464      6.520326
  H      -0.876776     -6.532072      6.841554
  H       1.512146     -6.976912      6.476731
  H       2.877635     -5.927580      8.767186
  H       3.740251     -7.665451     10.308260
  H       5.645114     -9.124124      9.624425
  H       6.672142     -8.829585      7.368270
  H       5.779017     -7.117336      5.804768
  H       2.282437     -2.741740      6.305493
  H      -0.138772     -2.298283      6.595130
  N      -4.127255     -2.438741      4.832013
  N      -4.659532     -1.411278      5.516969
  H      -5.617255     -1.139340      5.251971
  H      -4.047008     -0.597751      5.608092
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231776878462
  N      -3.678487     -3.355244      2.085191
  C      -3.534096     -4.344617      1.019806
  C      -3.339635     -5.736881      1.596728
  N      -4.293133     -5.965495      2.701442
  C      -5.681059     -6.165516      2.232060
  C      -6.658437     -5.733856      3.313265
  N      -6.223691     -4.457010      3.886742
  Mo     -4.300376     -3.993681      3.899797
  N      -3.345599     -5.233709      5.170142
  C      -2.828698     -6.472430      4.597743
  C      -3.843586     -7.041040      3.614153
  H      -2.647642     -7.226205      5.384184
  H      -1.854309     -6.318219      4.092648
  H      -4.722373     -7.387516      4.175630
  H      -3.439470     -7.894767      3.038191
  H      -7.658438     -5.662082      2.854096
  H      -6.731250     -6.513604      4.098359
  H      -5.825998     -5.530519      1.348873
  H      -5.849000     -7.215346      1.928446
  H      -2.653277     -4.119854      0.392070
  H      -4.409285     -4.329357      0.333645
  H      -2.329227     -5.804762      2.023640
  H      -3.441387     -6.514974      0.816130
  C      -4.429754     -0.979635      1.829101
  C      -3.306920     -2.002603      1.656330
  C      -2.015981     -1.507750      2.361074
  C      -0.887304     -2.485878      2.215579
  C      -0.634789     -3.421374      3.227768
  C       0.347718     -4.399405      3.079860
  C       1.101029     -4.455950      1.901563
  S       2.335626     -5.720479      1.696315
  C       3.799690     -4.959579      2.354788
  C       4.949088     -5.763757      2.423489
  C       6.136901     -5.240582      2.930221
  C       6.197998     -3.915206      3.371966
  C       5.053897     -3.119165      3.300313
  C       3.856760     -3.631679      2.796693
  C       0.865131     -3.524250      0.880997
  C      -0.118790     -2.549049      1.043607
  C      -8.359143     -4.441364      5.212170
  C      -7.267110     -3.631884      4.507280
  C      -7.854965     -2.587846      3.505665
  C      -8.417560     -3.190223      2.252955
  C      -7.583270     -3.405124      1.142235
  C      -8.049386     -4.054889      0.004325
  C      -9.370178     -4.522994     -0.042689
  S      -9.977063     -5.378008     -1.478316
  C      -9.011854     -6.871517     -1.469747
  C      -8.926176     -7.583690     -2.676959
  C      -8.223194     -8.786719     -2.729515
  C      -7.587359     -9.287555     -1.589898
  C      -7.671554     -8.574944     -0.391352
  C      -8.383860     -7.377083     -0.322735
  C     -10.224965     -4.285665      1.040203
  C      -9.751352     -3.614604      2.169235
  C      -4.560911     -4.748549      7.277816
  C      -3.212570     -5.078720      6.625959
  C      -2.167428     -4.026455      7.031851
  C      -0.715307     -4.347385      6.765303
  C      -0.210257     -5.657514      6.736883
  C       1.145226     -5.915051      6.542529
  C       2.051706     -4.854879      6.404680
  S       3.773272     -5.105263      6.059064
  C       4.262853     -6.397322      7.171466
  C       3.705741     -6.581573      8.445571
  C       4.195804     -7.586278      9.279221
  C       5.253608     -8.402001      8.866019
  C       5.816108     -8.208953      7.601902
  C       5.319805     -7.220432      6.751729
  C       1.567883     -3.540492      6.436292
  C       0.203780     -3.301033      6.599412
  H      -4.700681     -0.883756      2.888677
  H      -4.116752      0.008922      1.458865
  H      -5.325531     -1.285384      1.271420
  H      -3.073636     -2.055060      0.576208
  H      -2.253966     -1.366894      3.426605
  H      -1.742243     -0.529866      1.933753
  H      -1.215668     -3.378315      4.149378
  H       0.542918     -5.110371      3.883463
  H       4.905617     -6.801989      2.087393
  H       7.022402     -5.877157      2.982742
  H       7.127932     -3.510364      3.773188
  H       5.084313     -2.084445      3.647113
  H       2.967189     -3.002952      2.755098
  H       1.461201     -3.565944     -0.031876
  H      -0.296872     -1.826778      0.242574
  H      -9.030869     -3.762667      5.756757
  H      -7.913863     -5.136303      5.938027
  H      -8.969662     -5.022343      4.507596
  H      -6.768858     -3.034256      5.287138
  H      -7.036126     -1.901422      3.239788
  H      -8.625659     -2.002915      4.033268
  H      -6.545542     -3.069967      1.187344
  H      -7.388383     -4.218288     -0.848474
  H      -9.404645     -7.187620     -3.574935
  H      -8.163033     -9.329964     -3.674308
  H      -7.029813    -10.223868     -1.637066
  H      -7.184496     -8.956834      0.508345
  H      -8.452251     -6.834063      0.620493
  H     -11.255394     -4.641830      0.999425
  H     -10.425904     -3.438312      3.009927
  H      -5.312700     -5.498983      6.996073
  H      -4.917274     -3.762014      6.947533
  H      -4.472266     -4.735713      8.375004
  H      -2.895965     -6.056658      7.033933
  H      -2.281074     -3.830690      8.113846
  H      -2.432491     -3.085757      6.522029
  H      -0.886011     -6.504910      6.858548
  H       1.504287     -6.944356      6.501669
  H       2.889187     -5.940900      8.780071
  H       3.751907     -7.724677     10.266995
  H       5.634655     -9.183534      9.524878
  H       6.638634     -8.842699      7.265291
  H       5.743663     -7.083260      5.754819
  H       2.264579     -2.707283      6.328860
  H      -0.158550     -2.269989      6.607486
  N      -4.136290     -2.429872      4.831613
  N      -4.665666     -1.398004      5.512667
  H      -5.624296     -1.125094      5.251150
  H      -4.050232     -0.586834      5.606227
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231797943811
  N      -3.676652     -3.360397      2.092028
  C      -3.528424     -4.353817      1.031003
  C      -3.332690     -5.743286      1.613961
  N      -4.289139     -5.969208      2.716594
  C      -5.675206     -6.173174      2.243360
  C      -6.656406     -5.739560      3.320164
  N      -6.224624     -4.461369      3.891691
  Mo     -4.302511     -3.993546      3.906997
  N      -3.348031     -5.226129      5.184531
  C      -2.828315     -6.466318      4.618127
  C      -3.840497     -7.040427      3.634945
  H      -2.647275     -7.216790      5.407732
  H      -1.853256     -6.312571      4.114154
  H      -4.720228     -7.385381      4.195933
  H      -3.434201     -7.896252      3.063617
  H      -7.654738     -5.669355      2.857383
  H      -6.731405     -6.517394      4.107002
  H      -5.818499     -5.541184      1.357657
  H      -5.840629     -7.224234      1.942605
  H      -2.646545     -4.130195      0.404343
  H      -4.402020     -4.342994      0.342668
  H      -2.323346     -5.806897      2.044166
  H      -3.430007     -6.524784      0.836203
  C      -4.421643     -0.983544      1.829420
  C      -3.301310     -2.009819      1.660221
  C      -2.009959     -1.516995      2.365237
  C      -0.883862     -2.498485      2.222803
  C      -0.631027     -3.429926      3.238623
  C       0.350844     -4.408998      3.093488
  C       1.102858     -4.471413      1.914503
  S       2.334311     -5.739956      1.712620
  C       3.802929     -4.983215      2.366805
  C       4.941002     -5.800736      2.463246
  C       6.131946     -5.281703      2.966993
  C       6.207739     -3.947154      3.377784
  C       5.074988     -3.137902      3.278677
  C       3.874650     -3.646165      2.778253
  C       0.866224     -3.544074      0.890122
  C      -0.116488     -2.567116      1.050196
  C      -8.361982     -4.447241      5.213498
  C      -7.269499     -3.636825      4.510243
  C      -7.856904     -2.593443      3.507956
  C      -8.417695     -3.194657      2.253575
  C      -7.582121     -3.408224      1.143513
  C      -8.046938     -4.056668      0.004092
  C      -9.367565     -4.525314     -0.045169
  S      -9.973591     -5.376559     -1.483720
  C      -9.005628     -6.868458     -1.485522
  C      -8.923082     -7.575592     -2.695844
  C      -8.217816     -8.777092     -2.755975
  C      -7.576814     -9.281195     -1.620754
  C      -7.657580     -8.573288     -0.419028
  C      -8.371901     -7.377126     -0.343097
  C     -10.223490     -4.289825      1.037417
  C      -9.751148     -3.620096      2.167940
  C      -4.574772     -4.743634      7.286891
  C      -3.221996     -5.066830      6.640582
  C      -2.184719     -4.007722      7.049333
  C      -0.730099     -4.318931      6.785287
  C      -0.215829     -5.625383      6.758176
  C       1.141651     -5.873815      6.564010
  C       2.040548     -4.807391      6.424913
  S       3.763207     -5.042321      6.075980
  C       4.256823     -6.363678      7.151095
  C       3.715400     -6.572333      8.428149
  C       4.208669     -7.599157      9.232285
  C       5.254891     -8.413008      8.786637
  C       5.802191     -8.195545      7.519749
  C       5.301947     -7.184559      6.698543
  C       1.547286     -3.496222      6.456122
  C       0.181825     -3.266248      6.618896
  H      -4.692776     -0.883975      2.888688
  H      -4.106135      0.003169      1.456339
  H      -5.317948     -1.289141      1.272383
  H      -3.066727     -2.065578      0.580530
  H      -2.248774     -1.373257      3.430227
  H      -1.732623     -0.540802      1.936262
  H      -1.211388     -3.383745      4.160751
  H       0.546289     -5.116958      3.899626
  H       4.886015     -6.846057      2.151640
  H       7.008380     -5.928628      3.041349
  H       7.140120     -3.545409      3.776531
  H       5.116862     -2.095809      3.601566
  H       2.994065     -3.006928      2.715194
  H       1.460630     -3.590484     -0.023652
  H      -0.294685     -1.847712      0.246553
  H      -9.035452     -3.768480      5.756024
  H      -7.917520     -5.140859      5.941210
  H      -8.970801     -5.029893      4.508803
  H      -6.773246     -3.038617      5.290958
  H      -7.038083     -1.906333      3.243765
  H      -8.629001     -2.009665      4.034880
  H      -6.544560     -3.072662      1.190167
  H      -7.384834     -4.218901     -0.848116
  H      -9.405775     -7.176677     -3.590309
  H      -8.160153     -9.316560     -3.703130
  H      -7.017889    -10.216426     -1.673690
  H      -7.166126     -8.957704      0.477256
  H      -8.437262     -6.837604      0.602080
  H     -11.253823     -4.646246      0.995236
  H     -10.426619     -3.445420      3.008292
  H      -5.321566     -5.498029      7.002206
  H      -4.934670     -3.758961      6.954983
  H      -4.490854     -4.730099      8.384489
  H      -2.901100     -6.042112      7.051517
  H      -2.301717     -3.812826      8.131178
  H      -2.455126     -3.068987      6.538771
  H      -0.885812     -6.477404      6.880429
  H       1.507657     -6.900785      6.523725
  H       2.908298     -5.933387      8.788044
  H       3.776981     -7.756552     10.222664
  H       5.638842     -9.211955      9.422591
  H       6.615468     -8.827442      7.157988
  H       5.712864     -7.027809      5.698970
  H       2.237815     -2.658058      6.347289
  H      -0.187800     -2.237751      6.625426
  N      -4.142637     -2.426266      4.833970
  N      -4.678893     -1.394394      5.508447
  H      -5.634878     -1.123527      5.236286
  H      -4.066874     -0.580726      5.599797
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231810489978
  N      -3.679298     -3.360027      2.097599
  C      -3.529454     -4.354161      1.037510
  C      -3.331300     -5.743056      1.621345
  N      -4.288161     -5.969977      2.723269
  C      -5.673287     -6.176862      2.248915
  C      -6.656231     -5.744525      3.324698
  N      -6.226388     -4.466231      3.896277
  Mo     -4.305511     -3.992954      3.912542
  N      -3.349108     -5.222943      5.191151
  C      -2.828217     -6.463122      4.625969
  C      -3.839092     -7.039651      3.643054
  H      -2.645688     -7.212766      5.415981
  H      -1.853558     -6.308680      4.121470
  H      -4.718939     -7.385040      4.203648
  H      -3.431230     -7.895738      3.073232
  H      -7.653884     -5.675095      2.860501
  H      -6.731449     -6.522352      4.111578
  H      -5.817027     -5.545729      1.362663
  H      -5.836908     -7.228361      1.948749
  H      -2.648099     -4.129631      0.410527
  H      -4.403022     -4.345618      0.349062
  H      -2.322067     -5.803897      2.052264
  H      -3.425896     -6.525193      0.843902
  C      -4.417845     -0.981165      1.836405
  C      -3.300268     -2.010242      1.666428
  C      -2.007743     -1.521553      2.372429
  C      -0.884183     -2.506151      2.229767
  C      -0.631071     -3.437270      3.245779
  C       0.350835     -4.416463      3.100391
  C       1.101034     -4.480834      1.920285
  S       2.329439     -5.752412      1.717286
  C       3.801512     -4.999287      2.368621
  C       4.932610     -5.824453      2.480050
  C       6.126409     -5.307777      2.979647
  C       6.211737     -3.968331      3.372142
  C       5.085793     -3.151520      3.258168
  C       3.882942     -3.657078      2.761124
  C       0.862840     -3.554831      0.894908
  C      -0.118506     -2.576564      1.056011
  C      -8.365175     -4.452668      5.215864
  C      -7.272295     -3.642025      4.513357
  C      -7.859599     -2.599318      3.510163
  C      -8.419238     -3.200830      2.255111
  C      -7.583458     -3.412991      1.144785
  C      -8.048415     -4.060005      0.004438
  C      -9.368965     -4.528971     -0.045456
  S      -9.975570     -5.375966     -1.486335
  C      -9.002181     -6.864314     -1.498287
  C      -8.919060     -7.564796     -2.712305
  C      -8.209589     -8.763544     -2.779803
  C      -7.564901     -9.271098     -1.648247
  C      -7.646031     -8.569509     -0.442705
  C      -8.364574     -7.376418     -0.359516
  C     -10.224709     -4.295620      1.037736
  C      -9.752446     -3.626925      2.168988
  C      -4.576692     -4.741935      7.293502
  C      -3.223458     -5.062722      6.646983
  C      -2.188631     -4.000813      7.054708
  C      -0.733305     -4.308863      6.790252
  C      -0.214878     -5.613431      6.766977
  C       1.143212     -5.858491      6.571456
  C       2.038497     -4.790133      6.426267
  S       3.761510     -5.018550      6.076298
  C       4.256470     -6.345546      7.143628
  C       3.732799     -6.544237      8.429588
  C       4.225211     -7.575628      9.228174
  C       5.254016     -8.403704      8.767987
  C       5.784184     -8.196026      7.492188
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  C       1.540921     -3.480115      6.453773
  C       0.175330     -3.253912      6.618262
  H      -4.689127     -0.882671      2.895789
  H      -4.099357      0.005196      1.464898
  H      -5.314720     -1.283664      1.278682
  H      -3.065317     -2.065945      0.586854
  H      -2.246751     -1.377810      3.437369
  H      -1.726718     -0.545915      1.944541
  H      -1.210698     -3.391391      4.168539
  H       0.547207     -5.123517      3.907355
  H       4.869913     -6.873901      2.184118
  H       6.997353     -5.960696      3.065869
  H       7.146208     -3.568501      3.767966
  H       5.135332     -2.105318      3.566469
  H       3.007975     -3.011548      2.685315
  H       1.454791     -3.603264     -0.020370
  H      -0.297322     -1.857645      0.252037
  H      -9.039041     -3.773201      5.757156
  H      -7.921542     -5.145426      5.944938
  H      -8.973745     -5.036388      4.511796
  H      -6.777547     -3.043383      5.294722
  H      -7.041258     -1.911366      3.246378
  H      -8.632784     -2.016339      4.036372
  H      -6.546191     -3.076420      1.191436
  H      -7.386576     -4.220425     -0.848366
  H      -9.404470     -7.162690     -3.603881
  H      -8.151366     -9.297918     -3.729837
  H      -7.002849    -10.204143     -1.706870
  H      -7.151585     -8.956769      0.450731
  H      -8.430079     -6.841868      0.588428
  H     -11.255048     -4.652099      0.995253
  H     -10.427978     -3.453370      3.009576
  H      -5.322245     -5.497552      7.008805
  H      -4.938096     -3.757804      6.961530
  H      -4.492976     -4.728149      8.391161
  H      -2.899738     -6.036851      7.058292
  H      -2.306016     -3.804425      8.136229
  H      -2.461624     -3.063703      6.542527
  H      -0.881843     -6.467187      6.894015
  H       1.511934     -6.884469      6.534490
  H       2.939801     -5.894062      8.800660
  H       3.807259     -7.725462     10.225613
  H       5.637903     -9.206099      9.399669
  H       6.583614     -8.839000      7.119149
  H       5.679943     -7.031164      5.669688
  H       2.228420     -2.639853      6.341280
  H      -0.197464     -2.226513      6.622053
  N      -4.148422     -2.425485      4.839587
  N      -4.686032     -1.394010      5.512980
  H      -5.642536     -1.124220      5.241598
  H      -4.075093     -0.579667      5.605747
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231821189360
  N      -3.683900     -3.358231      2.101147
  C      -3.532335     -4.356053      1.044546
  C      -3.330540     -5.742759      1.632678
  N      -4.286836     -5.968147      2.735416
  C      -5.671084     -6.180858      2.261179
  C      -6.655725     -5.747243      3.335012
  N      -6.228391     -4.466932      3.903357
  Mo     -4.308974     -3.986014      3.918424
  N      -3.349856     -5.209877      5.201559
  C      -2.826341     -6.450633      4.640238
  C      -3.835594     -7.033279      3.659372
  H      -2.641220     -7.197294      5.432481
  H      -1.852435     -6.295447      4.134568
  H      -4.714975     -7.378562      4.220815
  H      -3.425401     -7.890556      3.093005
  H      -7.652868     -5.680117      2.869290
  H      -6.730710     -6.523082      4.123888
  H      -5.816278     -5.553685      1.372356
  H      -5.831681     -7.234061      1.965306
  H      -2.651979     -4.131545      0.416235
  H      -4.406268     -4.352029      0.356530
  H      -2.321011     -5.799567      2.063524
  H      -3.423249     -6.527578      0.857752
  C      -4.416880     -0.978398      1.835602
  C      -3.301545     -2.010113      1.667230
  C      -2.008357     -1.523655      2.373395
  C      -0.886536     -2.510648      2.232262
  C      -0.632640     -3.439952      3.249645
  C       0.349301     -4.419301      3.105396
  C       1.098331     -4.486529      1.924706
  S       2.324758     -5.760497      1.723185
  C       3.797698     -5.009152      2.375077
  C       4.922630     -5.839789      2.504870
  C       6.116868     -5.323614      3.004165
  C       6.208343     -3.979493      3.378663
  C       5.088373     -3.157154      3.246181
  C       3.885518     -3.661990      2.748673
  C       0.859177     -3.562576      0.897615
  C      -0.121738     -2.583694      1.057946
  C      -8.369886     -4.451927      5.218848
  C      -7.275967     -3.642127      4.516830
  C      -7.862160     -2.601985      3.510385
  C      -8.417029     -3.206945      2.254830
  C      -7.577510     -3.419403      1.147361
  C      -8.038205     -4.068967      0.006778
  C      -9.357688     -4.540701     -0.046021
  S      -9.958179     -5.390677     -1.487590
  C      -8.974964     -6.872632     -1.499389
  C      -8.879159     -7.568099     -2.715198
  C      -8.161308     -8.761987     -2.782248
  C      -7.520712     -9.269156     -1.648286
  C      -7.614465     -8.572431     -0.440709
  C      -8.341559     -7.384579     -0.358059
  C     -10.216949     -4.307521      1.034372
  C      -9.749091     -3.635814      2.165710
  C      -4.581569     -4.730285      7.302278
  C      -3.226636     -5.047088      6.657175
  C      -2.196138     -3.980846      7.064297
  C      -0.739985     -4.285867      6.801612
  C      -0.217483     -5.588581      6.786473
  C       1.141247     -5.830983      6.590753
  C       2.032948     -4.761210      6.436272
  S       3.755967     -4.984798      6.083994
  C       4.243802     -6.339694      7.119290
  C       3.735932     -6.548365      8.410013
  C       4.219955     -7.601522      9.184755
  C       5.225688     -8.441616      8.695888
  C       5.740610     -8.224145      7.415577
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  C       1.531060     -3.452338      6.455890
  C       0.165384     -3.229271      6.621315
  H      -4.688860     -0.879840      2.894817
  H      -4.095775      0.007321      1.464736
  H      -5.314030     -1.279029      1.277246
  H      -3.065968     -2.068487      0.587976
  H      -2.247881     -1.378496      3.438038
  H      -1.724331     -0.549099      1.945012
  H      -1.210576     -3.393261      4.173222
  H       0.546222     -5.124333      3.914161
  H       4.854706     -6.893166      2.224472
  H       6.983037     -5.980857      3.104955
  H       7.142935     -3.580099      3.774682
  H       5.142928     -2.107119      3.540307
  H       3.015276     -3.011832      2.657410
  H       1.449664     -3.613183     -0.018512
  H      -0.300963     -1.866143      0.252821
  H      -9.044097     -3.771100      5.758119
  H      -7.927586     -5.143342      5.950038
  H      -8.978084     -5.037087      4.515636
  H      -6.783750     -3.041624      5.298416
  H      -7.044351     -1.913029      3.247405
  H      -8.637950     -2.019388      4.033187
  H      -6.541063     -3.080626      1.196517
  H      -7.373917     -4.229634     -0.844110
  H      -9.361210     -7.165737     -3.608483
  H      -8.093028     -9.292519     -3.733781
  H      -6.952083    -10.198256     -1.706450
  H      -7.123285     -8.959772      0.454506
  H      -8.416889     -6.854064      0.591426
  H     -11.246404     -4.666360      0.989956
  H     -10.427182     -3.462376      3.004289
  H      -5.324105     -5.489436      7.018974
  H      -4.946449     -3.748290      6.967704
  H      -4.498871     -4.713499      8.399986
  H      -2.899278     -6.019439      7.069941
  H      -2.315464     -3.782617      8.145226
  H      -2.471848     -3.045875      6.549581
  H      -0.881626     -6.443619      6.920331
  H       1.512597     -6.856148      6.560306
  H       2.961461     -5.888857      8.803108
  H       3.814382     -7.759287     10.186085
  H       5.603784     -9.260968      9.309065
  H       6.521917     -8.876149      7.020414
  H       5.630533     -7.028418      5.612770
  H       2.215450     -2.610463      6.335878
  H      -0.210690     -2.203023      6.618779
  N      -4.156601     -2.415876      4.841632
  N      -4.697787     -1.383933      5.511175
  H      -5.654564     -1.117502      5.237857
  H      -4.089544     -0.567185      5.601399
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231830547915
  N      -3.687137     -3.356359      2.104296
  C      -3.534012     -4.354805      1.048345
  C      -3.329643     -5.741002      1.636888
  N      -4.285866     -5.967718      2.739419
  C      -5.669377     -6.183658      2.264667
  C      -6.655517     -5.750865      3.337675
  N      -6.229823     -4.470255      3.906226
  Mo     -4.311520     -3.983783      3.921981
  N      -3.351197     -5.205989      5.206428
  C      -2.825545     -6.446091      4.645732
  C      -3.833245     -7.031040      3.664666
  H      -2.639350     -7.192109      5.438313
  H      -1.851767     -6.289739      4.140091
  H      -4.712483     -7.377250      4.225792
  H      -3.421245     -7.888091      3.099219
  H      -7.652341     -5.684393      2.871059
  H      -6.730503     -6.526862      4.126401
  H      -5.815478     -5.558073      1.374916
  H      -5.827534     -7.237682      1.970330
  H      -2.654286     -4.129037      0.419658
  H      -4.408172     -4.352435      0.360659
  H      -2.320071     -5.795994      2.067817
  H      -3.420977     -6.526100      0.862043
  C      -4.413502     -0.974380      1.840729
  C      -3.300943     -2.008860      1.671387
  C      -2.006535     -1.526944      2.378598
  C      -0.887436     -2.517103      2.237254
  C      -0.636553     -3.448153      3.253674
  C       0.344021     -4.428852      3.109573
  C       1.093742     -4.496939      1.929514
  S       2.316389     -5.774725      1.728433
  C       3.793828     -5.023742      2.370380
  C       4.917270     -5.856050      2.500380
  C       6.114858     -5.339523      2.991406
  C       6.210556     -3.993663      3.358382
  C       5.091788     -3.169596      3.225707
  C       3.886180     -3.674616      2.735304
  C       0.857559     -3.571400      0.903085
  C      -0.121348     -2.590483      1.063681
  C      -8.372927     -4.458114      5.219459
  C      -7.278507     -3.646904      4.519812
  C      -7.864076     -2.605748      3.513988
  C      -8.415561     -3.209936      2.256579
  C      -7.573171     -3.419645      1.150769
  C      -8.030407     -4.068425      0.008351
  C      -9.349071     -4.542019     -0.047911
  S      -9.944913     -5.390918     -1.491901
  C      -8.958748     -6.870877     -1.503116
  C      -8.856193     -7.563126     -2.720146
  C      -8.134950     -8.755009     -2.787070
  C      -7.497799     -9.263232     -1.651678
  C      -7.598685     -8.569918     -0.442686
  C      -8.329253     -7.384192     -0.360169
  C     -10.211082     -4.311776      1.030876
  C      -9.746685     -3.640832      2.164072
  C      -4.586455     -4.729805      7.305441
  C      -3.229749     -5.043206      6.662282
  C      -2.202539     -3.974666      7.071515
  C      -0.745247     -4.275120      6.809647
  C      -0.218009     -5.575879      6.795660
  C       1.141700     -5.813758      6.600087
  C       2.029599     -4.741037      6.444568
  S       3.753892     -4.957989      6.093246
  C       4.238195     -6.325171      7.114587
  C       3.745896     -6.528277      8.412368
  C       4.224128     -7.590717      9.177929
  C       5.209364     -8.445328      8.672585
  C       5.709188     -8.233406      7.385549
  C       5.220972     -7.186374      6.602147
  C       1.522875     -3.433891      6.463595
  C       0.156560     -3.215609      6.628953
  H      -4.685908     -0.877736      2.899995
  H      -4.089309      0.011301      1.472536
  H      -5.311173     -1.271264      1.281135
  H      -3.065393     -2.067267      0.592157
  H      -2.246275     -1.382192      3.443269
  H      -1.719109     -0.552806      1.951554
  H      -1.214889     -3.402376      4.176966
  H       0.538406     -5.134539      3.918221
  H       4.845839     -6.910992      2.226766
  H       6.980136     -5.998002      3.091947
  H       7.147519     -3.594053      3.748529
  H       5.149797     -2.118129      3.513922
  H       3.017090     -3.022892      2.642873
  H       1.448657     -3.622307     -0.012634
  H      -0.298119     -1.871546      0.259252
  H      -9.047399     -3.778337      5.759719
  H      -7.931123     -5.150805      5.949759
  H      -8.980729     -5.042068      4.514880
  H      -6.787828     -3.047458      5.303173
  H      -7.046625     -1.915543      3.253173
  H      -8.641557     -2.024595      4.035838
  H      -6.537315     -3.079507      1.202864
  H      -7.364284     -4.227027     -0.841478
  H      -9.335731     -7.159892     -3.614390
  H      -8.061215     -9.282975     -3.739620
  H      -6.926366    -10.190618     -1.709697
  H      -7.110466     -8.958521      0.453591
  H      -8.410545     -6.856723      0.590567
  H     -11.239888     -4.672118      0.983924
  H     -10.426809     -3.469519      3.001439
  H      -5.326974     -5.490357      7.020672
  H      -4.952940     -3.748515      6.970423
  H      -4.505647     -4.713073      8.403287
  H      -2.900624     -6.015125      7.074685
  H      -2.323809     -3.778237      8.152541
  H      -2.480952     -3.039993      6.557709
  H      -0.878967     -6.433381      6.930077
  H       1.516333     -6.837812      6.570733
  H       2.987890     -5.857022      8.817532
  H       3.830854     -7.744513     10.184757
  H       5.583628     -9.271730      9.278634
  H       6.474441     -8.896665      6.977906
  H       5.590983     -7.031810      5.586604
  H       2.204065     -2.589463      6.342934
  H      -0.223168     -2.190686      6.626218
  N      -4.162232     -2.413594      4.845073
  N      -4.705313     -1.382097      5.513959
  H      -5.662232     -1.116711      5.239358
  H      -4.097863     -0.564715      5.604980
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231839602766
  N      -3.689559     -3.357452      2.112721
  C      -3.532012     -4.359829      1.060863
  C      -3.325847     -5.743328      1.654885
  N      -4.284193     -5.967980      2.756024
  C      -5.665725     -6.189607      2.278458
  C      -6.656047     -5.754670      3.346885
  N      -6.233514     -4.472017      3.913032
  Mo     -4.316695     -3.979129      3.931267
  N      -3.355602     -5.193959      5.222490
  C      -2.826534     -6.435015      4.667190
  C      -3.831431     -7.026152      3.686991
  H      -2.639599     -7.177473      5.462911
  H      -1.852556     -6.278540      4.162049
  H      -4.711130     -7.371116      4.248169
  H      -3.417107     -7.885035      3.125984
  H      -7.651339     -5.690238      2.876531
  H      -6.733206     -6.528582      4.137434
  H      -5.811113     -5.568625      1.385395
  H      -5.819790     -7.245542      1.988823
  H      -2.651590     -4.134418      0.433092
  H      -4.404976     -4.361430      0.371793
  H      -2.317140     -5.794908      2.088129
  H      -3.414284     -6.531391      0.882686
  C      -4.408980     -0.974131      1.844712
  C      -3.299105     -2.011845      1.677901
  C      -2.004007     -1.533409      2.386086
  C      -0.887056     -2.526340      2.246475
  C      -0.638369     -3.456878      3.263937
  C       0.341265     -4.438952      3.121829
  C       1.091415     -4.509918      1.942238
  S       2.311214     -5.790964      1.744143
  C       3.793848     -5.039085      2.372870
  C       4.912966     -5.875491      2.512985
  C       6.114379     -5.358365      2.994169
  C       6.217862     -4.007986      3.341751
  C       5.103266     -3.179840      3.199154
  C       3.894239     -3.685390      2.717930
  C       0.856542     -3.585795      0.914243
  C      -0.120457     -2.602777      1.073392
  C      -8.381868     -4.458037      5.218430
  C      -7.284753     -3.648058      4.521515
  C      -7.866379     -2.608650      3.511718
  C      -8.412831     -3.215439      2.253483
  C      -7.565693     -3.426807      1.151653
  C      -8.017848     -4.077688      0.008491
  C      -9.336052     -4.552015     -0.052338
  S      -9.926135     -5.402852     -1.497445
  C      -8.930393     -6.876341     -1.509783
  C      -8.817024     -7.563033     -2.728968
  C      -8.087581     -8.749897     -2.796766
  C      -7.452954     -9.258262     -1.660090
  C      -7.564925     -8.570642     -0.448802
  C      -8.303868     -7.390204     -0.365402
  C     -10.202653     -4.320463      1.022473
  C      -9.743282     -3.647227      2.156347
  C      -4.598785     -4.716115      7.316567
  C      -3.239155     -5.026988      6.678278
  C      -2.216577     -3.954242      7.088105
  C      -0.758268     -4.249446      6.826951
  C      -0.224931     -5.547775      6.820980
  C       1.135600     -5.780738      6.625351
  C       2.018399     -4.704911      6.461742
  S       3.743147     -4.914258      6.106827
  C       4.223468     -6.310347      7.091027
  C       3.760081     -6.520896      8.398485
  C       4.232040     -7.605734      9.135819
  C       5.183364     -8.475326      8.592106
  C       5.654880     -8.256134      7.295905
  C       5.171349     -7.186262      6.540572
  C       1.505649     -3.400111      6.473607
  C       0.138563     -3.187138      6.639136
  H      -4.682036     -0.875404      2.903539
  H      -4.081891      0.010175      1.475529
  H      -5.307061     -1.269535      1.284848
  H      -3.063073     -2.072867      0.598911
  H      -2.244692     -1.388006      3.450497
  H      -1.713413     -0.560095      1.959277
  H      -1.216491     -3.410337      4.187350
  H       0.533798     -5.143384      3.932065
  H       4.835409     -6.933901      2.254786
  H       6.976395     -6.019902      3.102184
  H       7.157542     -3.607871      3.724752
  H       5.167397     -2.124763      3.472383
  H       3.028638     -3.030301      2.617455
  H       1.447785     -3.638845     -0.001250
  H      -0.295567     -1.884623      0.267909
  H      -9.058309     -3.777605      5.755323
  H      -7.942688     -5.149573      5.951407
  H      -8.986906     -5.043013      4.512354
  H      -6.797260     -3.047344      5.305886
  H      -7.047656     -1.919385      3.252383
  H      -8.645713     -2.026064      4.029157
  H      -6.530195     -3.086111      1.207605
  H      -7.348378     -4.237484     -0.838461
  H      -9.294631     -7.159465     -3.624072
  H      -8.005406     -9.273544     -3.750990
  H      -6.874760    -10.181400     -1.718736
  H      -7.078892     -8.959890      0.448362
  H      -8.394325     -6.867440      0.587171
  H     -11.231039     -4.681475      0.972175
  H     -10.426891     -3.474788      2.990618
  H      -5.336278     -5.479552      7.031692
  H      -4.967175     -3.736957      6.977398
  H      -4.521302     -4.695873      8.414553
  H      -2.908508     -5.997072      7.093705
  H      -2.340146     -3.758733      8.169060
  H      -2.498026     -3.020759      6.573959
  H      -0.881594     -6.407623      6.961551
  H       1.514394     -6.803335      6.602502
  H       3.029144     -5.837545      8.832283
  H       3.861644     -7.765695     10.150307
  H       5.553526     -9.319194      9.176233
  H       6.393370     -8.930959      6.859015
  H       5.517643     -7.024730      5.517843
  H       2.182636     -2.553166      6.346731
  H      -0.245822     -2.164000      6.630786
  N      -4.173566     -2.405852      4.849794
  N      -4.721347     -1.373897      5.514013
  H      -5.677503     -1.110664      5.234788
  H      -4.115406     -0.555792      5.607590
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231841514895
  N      -3.689284     -3.360903      2.122386
  C      -3.527220     -4.366972      1.074395
  C      -3.321656     -5.748088      1.673831
  N      -4.283033     -5.969673      2.772983
  C      -5.662604     -6.195435      2.291865
  C      -6.657332     -5.757253      3.354994
  N      -6.237210     -4.472928      3.919309
  Mo     -4.321240     -3.976909      3.940887
  N      -3.361243     -5.185069      5.239339
  C      -2.829186     -6.427349      4.689531
  C      -3.831606     -7.023352      3.709664
  H      -2.642928     -7.166599      5.488365
  H      -1.854513     -6.271409      4.185764
  H      -4.712330     -7.365968      4.270678
  H      -3.415956     -7.884568      3.153171
  H      -7.650684     -5.693909      2.880351
  H      -6.738045     -6.529059      4.147256
  H      -5.806043     -5.578856      1.395427
  H      -5.813517     -7.253047      2.006724
  H      -2.645147     -4.142773      0.448607
  H      -4.398350     -4.371182      0.383163
  H      -2.314207     -5.797943      2.110012
  H      -3.407994     -6.538881      0.904145
  C      -4.400367     -0.975708      1.850276
  C      -3.293797     -2.017256      1.686109
  C      -1.997895     -1.542685      2.395330
  C      -0.883315     -2.538350      2.257047
  C      -0.638526     -3.469322      3.275119
  C       0.339785     -4.453281      3.135209
  C       1.091286     -4.526596      1.956590
  S       2.308188     -5.810738      1.761479
  C       3.796262     -5.056448      2.373746
  C       4.913838     -5.894622      2.516677
  C       6.119216     -5.375999      2.986453
  C       6.227991     -4.022554      3.320176
  C       5.115039     -3.192668      3.174513
  C       3.902359     -3.699640      2.704224
  C       0.859158     -3.602949      0.927584
  C      -0.115300     -2.617323      1.085123
  C      -8.390782     -4.456625      5.216707
  C      -7.290685     -3.648074      4.522843
  C      -7.867917     -2.609922      3.509401
  C      -8.409289     -3.218266      2.249818
  C      -7.557488     -3.430278      1.151728
  C      -8.004275     -4.082801      0.007451
  C      -9.321753     -4.558623     -0.058101
  S      -9.906027     -5.411465     -1.504419
  C      -8.902861     -6.879921     -1.517566
  C      -8.781797     -7.562519     -2.738357
  C      -8.046502     -8.745706     -2.806886
  C      -7.413447     -9.254187     -1.669423
  C      -7.533070     -8.570683     -0.456574
  C      -8.278119     -7.394153     -0.372410
  C     -10.192975     -4.326410      1.012817
  C      -9.738970     -3.651214      2.147711
  C      -4.615111     -4.706253      7.326868
  C      -3.251697     -5.014239      6.695315
  C      -2.234799     -3.936868      7.107424
  C      -0.775183     -4.224643      6.846743
  C      -0.234356     -5.519958      6.849269
  C       1.127033     -5.746609      6.653371
  C       2.003321     -4.666769      6.480063
  S       3.728727     -4.866511      6.121696
  C       4.207300     -6.289519      7.068197
  C       3.776376     -6.508382      8.385601
  C       4.244081     -7.614041      9.093843
  C       5.159708     -8.496359      8.510265
  C       5.598894     -8.269315      7.204370
  C       5.118116     -7.177887      6.478258
  C       1.483477     -3.364962      6.484655
  C       0.115352     -3.158665      6.651096
  H      -4.673576     -0.873472      2.908638
  H      -4.070037      0.006655      1.478854
  H      -5.299154     -1.269623      1.290705
  H      -3.057433     -2.080677      0.607298
  H      -2.239381     -1.397058      3.459553
  H      -1.704415     -0.569985      1.969020
  H      -1.217556     -3.421828      4.198101
  H       0.529656     -5.156926      3.946716
  H       4.832308     -6.955180      2.268658
  H       6.980088     -6.038670      3.096265
  H       7.170602     -3.621211      3.694558
  H       5.183336     -2.135110      3.436821
  H       3.038034     -3.043218      2.602191
  H       1.451118     -3.658058      0.012682
  H      -0.287654     -1.899358      0.278888
  H      -9.069445     -3.775625      5.749938
  H      -7.954468     -5.147144      5.952333
  H      -8.992627     -5.042417      4.508609
  H      -6.805860     -3.046434      5.308184
  H      -7.047563     -1.921811      3.252164
  H      -8.648922     -2.026008      4.022793
  H      -6.522478     -3.088635      1.211645
  H      -7.331309     -4.243021     -0.836628
  H      -9.258012     -7.158708     -3.634064
  H      -7.958543     -9.266188     -3.762308
  H      -6.830237    -10.174116     -1.728592
  H      -7.048289     -8.960305      0.441082
  H      -8.374892     -6.874619      0.581300
  H     -11.220738     -4.688632      0.958993
  H     -10.426129     -3.478473      2.978961
  H      -5.348873     -5.472935      7.041122
  H      -4.985337     -3.729470      6.983009
  H      -4.542184     -4.682348      8.425053
  H      -2.919907     -5.982343      7.114436
  H      -2.360988     -3.744357      8.188650
  H      -2.519771     -3.003910      6.594491
  H      -0.885821     -6.382597      6.996785
  H       1.511211     -6.767231      6.637661
  H       3.073849     -5.814470      8.848760
  H       3.899571     -7.780794     10.116282
  H       5.527183     -9.356573      9.071837
  H       6.309039     -8.954162      6.737223
  H       5.437812     -7.008718      5.448198
  H       2.155394     -2.514926      6.351200
  H      -0.274685     -2.137763      6.636760
  N      -4.183818     -2.400893      4.855325
  N      -4.736137     -1.368607      5.515440
  H      -5.691227     -1.107452      5.231214
  H      -4.131613     -0.549776      5.610731
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231844608155
  N      -3.686689     -3.362716      2.116892
  C      -3.527257     -4.366003      1.065806
  C      -3.324502     -5.749197      1.661360
  N      -4.285109     -5.971689      2.761111
  C      -5.666142     -6.192841      2.281630
  C      -6.658338     -5.754966      3.347611
  N      -6.235471     -4.472105      3.914171
  Mo     -4.318068     -3.982915      3.933859
  N      -3.358894     -5.196303      5.227935
  C      -2.829283     -6.438035      4.674308
  C      -3.834369     -7.029071      3.694005
  H      -2.644105     -7.179878      5.470995
  H      -1.854641     -6.282522      4.170433
  H      -4.714854     -7.371368      4.255560
  H      -3.421514     -7.889636      3.134448
  H      -7.652519     -5.689377      2.875162
  H      -6.738650     -6.528285      4.138427
  H      -5.809534     -5.573476      1.387080
  H      -5.820007     -7.249268      1.993756
  H      -2.645061     -4.141920      0.440119
  H      -4.398919     -4.366357      0.375228
  H      -2.316761     -5.802894      2.096387
  H      -3.413690     -6.537668      0.889623
  C      -4.401982     -0.977968      1.849470
  C      -3.293878     -2.017539      1.682831
  C      -1.998263     -1.540797      2.391363
  C      -0.881681     -2.533574      2.251448
  C      -0.638049     -3.467005      3.267591
  C       0.340759     -4.450219      3.126365
  C       1.094563     -4.519338      1.949011
  S       2.314862     -5.799959      1.753578
  C       3.799927     -5.042770      2.369093
  C       4.923292     -5.875695      2.498363
  C       6.126366     -5.355773      2.972388
  C       6.227599     -4.005973      3.323023
  C       5.109236     -3.181270      3.190525
  C       3.898368     -3.689743      2.717018
  C       0.863655     -3.593047      0.922166
  C      -0.111909     -2.608721      1.080511
  C      -8.385903     -4.455401      5.216651
  C      -7.286747     -3.646999      4.521213
  C      -7.865179     -2.606832      3.510486
  C      -8.410769     -3.212398      2.251376
  C      -7.562285     -3.424332      1.150710
  C      -8.013059     -4.074590      0.006674
  C      -9.331524     -4.548034     -0.056158
  S      -9.920974     -5.399023     -1.501633
  C      -8.926374     -6.873322     -1.514314
  C      -8.815825     -7.560761     -2.733521
  C      -8.088208     -8.748596     -2.801930
  C      -7.452272     -9.257273     -1.666094
  C      -7.561148     -8.568890     -0.455100
  C      -8.298476     -7.387445     -0.370972
  C     -10.199580     -4.315494      1.017267
  C      -9.741558     -3.642732      2.151999
  C      -4.607703     -4.716946      7.318230
  C      -3.246251     -5.028235      6.684168
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  C      -0.766604     -4.245139      6.834500
  C      -0.228968     -5.542004      6.833673
  C       1.131919     -5.771251      6.637958
  C       2.010772     -4.692757      6.467907
  S       3.736555     -4.897175      6.112895
  C       4.219303     -6.298781      7.088807
  C       3.768499     -6.507462      8.401177
  C       4.240948     -7.596257      9.132098
  C       5.180154     -8.471665      8.576322
  C       5.638548     -8.254694      7.275273
  C       5.154057     -7.180307      6.526755
  C       1.494234     -3.389931      6.475218
  C       0.126333     -3.180774      6.641745
  H      -4.673897     -0.876112      2.908186
  H      -4.073813      0.004976      1.477601
  H      -5.300993     -1.273057      1.290954
  H      -3.058669     -2.078529      0.603605
  H      -2.239042     -1.396777      3.455946
  H      -1.707950     -0.566976      1.965469
  H      -1.218868     -3.421416      4.189794
  H       0.530017     -5.155992      3.935977
  H       4.848044     -6.933174      2.235675
  H       6.991581     -6.014374      3.071712
  H       7.168654     -3.603563      3.700134
  H       5.171510     -2.126676      3.465941
  H       3.029612     -3.037649      2.626609
  H       1.457515     -3.645182      0.008330
  H      -0.283614     -1.888883      0.275820
  H      -9.063336     -3.774773      5.751846
  H      -7.948304     -5.147005      5.950461
  H      -8.989123     -5.039972      4.508726
  H      -6.799018     -3.046725      5.305806
  H      -7.044380     -1.919651      3.252289
  H      -8.643927     -2.022533      4.026863
  H      -6.526500     -3.084674      1.208362
  H      -7.342400     -4.234794     -0.839233
  H      -9.294178     -7.157138     -3.628168
  H      -8.008670     -9.272807     -3.756044
  H      -6.875045    -10.180955     -1.725241
  H      -7.073920     -8.958249      0.441342
  H      -8.386650     -6.863819      0.581262
  H     -11.228110     -4.675803      0.965371
  H     -10.426368     -3.469833      2.985132
  H      -5.344146     -5.480885      7.032055
  H      -4.975529     -3.738413      6.976945
  H      -4.532870     -4.695505      8.416327
  H      -2.917142     -5.997996      7.101589
  H      -2.349649     -3.763860      8.178591
  H      -2.508146     -3.019753      6.586127
  H      -0.882617     -6.403286      6.978898
  H       1.514164     -6.792637      6.620134
  H       3.047209     -5.818742      8.842708
  H       3.881083     -7.754985     10.150506
  H       5.550714     -9.318668      9.155649
  H       6.367238     -8.934407      6.829717
  H       5.490181     -7.019497      5.500497
  H       2.168405     -2.541321      6.344524
  H      -0.261136     -2.158889      6.629774
  N      -4.176426     -2.409223      4.851693
  N      -4.726407     -1.377963      5.515735
  H      -5.681449     -1.114950      5.233391
  H      -4.120626     -0.560176      5.611585
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231848329004
  N      -3.688412     -3.362672      2.116643
  C      -3.530327     -4.366229      1.065769
  C      -3.326824     -5.749256      1.661581
  N      -4.286282     -5.971452      2.762227
  C      -5.667573     -6.192699      2.283836
  C      -6.658804     -5.755514      3.350363
  N      -6.235759     -4.472791      3.916315
  Mo     -4.318721     -3.981894      3.934670
  N      -3.358413     -5.194883      5.227988
  C      -2.829572     -6.437116      4.674727
  C      -3.834982     -7.028610      3.695091
  H      -2.644020     -7.178603      5.471648
  H      -1.855185     -6.281928      4.170199
  H      -4.715189     -7.371097      4.256984
  H      -3.422045     -7.889279      3.135759
  H      -7.653363     -5.690433      2.878664
  H      -6.738124     -6.528663      4.141465
  H      -5.811693     -5.572926      1.389679
  H      -5.821963     -7.248923      1.995518
  H      -2.648863     -4.142522      0.438939
  H      -4.402703     -4.367133      0.376013
  H      -2.318594     -5.802364      2.095626
  H      -3.416242     -6.538026      0.890176
  C      -4.401596     -0.977547      1.847912
  C      -3.294512     -2.018259      1.681547
  C      -1.997939     -1.542667      2.389150
  C      -0.882476     -2.537057      2.248740
  C      -0.637164     -3.469477      3.265416
  C       0.341623     -4.452559      3.123789
  C       1.093616     -4.522896      1.945397
  S       2.313637     -5.803689      1.748954
  C       3.797283     -5.048572      2.370764
  C       4.917129     -5.884472      2.510565
  C       6.119272     -5.366010      2.988469
  C       6.223084     -4.014771      3.332730
  C       5.108195     -3.187157      3.189864
  C       3.898268     -3.694058      2.712319
  C       0.861112     -3.597653      0.917897
  C      -0.114449     -2.613313      1.076689
  C      -8.385269     -4.457265      5.219765
  C      -7.287022     -3.648056      4.523908
  C      -7.866742     -2.608119      3.513571
  C      -8.412341     -3.213873      2.254518
  C      -7.564084     -3.425156      1.153549
  C      -8.015013     -4.075132      0.009412
  C      -9.333324     -4.549022     -0.053224
  S      -9.923146     -5.399059     -1.499084
  C      -8.924675     -6.870673     -1.515782
  C      -8.812419     -7.554644     -2.736737
  C      -8.082059     -8.740628     -2.808205
  C      -7.444980     -9.250799     -1.673654
  C      -7.555381     -8.565701     -0.460909
  C      -8.295502     -7.386241     -0.373772
  C     -10.201057     -4.317397      1.020661
  C      -9.742954     -3.644815      2.155477
  C      -4.607743     -4.717966      7.318867
  C      -3.246086     -5.027169      6.684227
  C      -2.226294     -3.952502      7.096504
  C      -0.767272     -4.242827      6.834192
  C      -0.229636     -5.539564      6.832806
  C       1.131215     -5.769071      6.636519
  C       2.010099     -4.690830      6.466638
  S       3.735552     -4.893569      6.110795
  C       4.220615     -6.294571      7.085921
  C       3.768951     -6.505914      8.397459
  C       4.243843     -7.593896      9.127916
  C       5.186672     -8.465763      8.572682
  C       5.646305     -8.245902      7.272474
  C       5.159364     -7.172426      6.524207
  C       1.493553     -3.387717      6.474322
  C       0.125813     -3.178431      6.641242
  H      -4.673023     -0.874744      2.906705
  H      -4.072556      0.004824      1.475241
  H      -5.301031     -1.272170      1.289843
  H      -3.059492     -2.079871      0.602325
  H      -2.237834     -1.397387      3.453749
  H      -1.706435     -0.569507      1.962541
  H      -1.216831     -3.422985      4.187913
  H       0.532517     -5.157509      3.933762
  H       4.839574     -6.943203      2.253697
  H       6.981651     -6.027023      3.096438
  H       7.163430     -3.613568      3.712909
  H       5.172467     -2.131322      3.460082
  H       3.032169     -3.039542      2.613493
  H       1.453326     -3.650944      0.003047
  H      -0.287328     -1.894126      0.271658
  H      -9.062921     -3.776734      5.754886
  H      -7.947196     -5.148421      5.953721
  H      -8.988564     -5.042496      4.512415
  H      -6.799132     -3.047635      5.308263
  H      -7.046774     -1.919963      3.255239
  H      -8.645788     -2.024792      4.030594
  H      -6.528470     -3.084975      1.210874
  H      -7.344400     -4.234382     -0.836719
  H      -9.291467     -7.149616     -3.630388
  H      -8.001131     -9.262176     -3.763674
  H      -6.865823    -10.173126     -1.735202
  H      -7.067294     -8.956094      0.434629
  H      -8.384777     -6.865228      0.579794
  H     -11.229484     -4.678073      0.968810
  H     -10.427604     -3.472404      2.988861
  H      -5.343383     -5.482525      7.032289
  H      -4.976655     -3.739454      6.978625
  H      -4.532702     -4.697389      8.417002
  H      -2.915305     -5.996401      7.101508
  H      -2.350525     -3.760471      8.178044
  H      -2.509634     -3.018352      6.584822
  H      -0.883477     -6.400758      6.978045
  H       1.513232     -6.790545      6.617868
  H       3.044945     -5.820048      8.838920
  H       3.883068     -7.754733     10.145683
  H       5.559184     -9.312117      9.151713
  H       6.377910     -8.922775      6.827327
  H       5.496362     -7.009491      5.498587
  H       2.167704     -2.539085      6.343661
  H      -0.261530     -2.156468      6.629500
  N      -4.176041     -2.407957      4.851988
  N      -4.725394     -1.376311      5.516059
  H      -5.680505     -1.112958      5.233866
  H      -4.119457     -0.558379      5.610452
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231850679507
  N      -3.688263     -3.363855      2.119332
  C      -3.529767     -4.368720      1.069674
  C      -3.326701     -5.751138      1.667140
  N      -4.286551     -5.971741      2.767796
  C      -5.667523     -6.194018      2.288994
  C      -6.659489     -5.755672      3.354327
  N      -6.236929     -4.472291      3.919165
  Mo     -4.320038     -3.980613      3.937582
  N      -3.359465     -5.191499      5.232731
  C      -2.830445     -6.434496      4.681263
  C      -3.835615     -7.027559      3.702364
  H      -2.644717     -7.174824      5.479206
  H      -1.856116     -6.279774      4.176529
  H      -4.715993     -7.369045      4.264615
  H      -3.422668     -7.889178      3.144504
  H      -7.653657     -5.691089      2.881676
  H      -6.739500     -6.527892      4.146275
  H      -5.811279     -5.575547      1.393864
  H      -5.821553     -7.250685      2.002085
  H      -2.648040     -4.145767      0.442984
  H      -4.401868     -4.370384      0.379575
  H      -2.318580     -5.803972      2.101465
  H      -3.416078     -6.540794      0.896646
  C      -4.399803     -0.978457      1.848675
  C      -3.293485     -2.020101      1.683066
  C      -1.996678     -1.544926      2.390474
  C      -0.881545     -2.539738      2.250381
  C      -0.636558     -3.472129      3.267196
  C       0.342269     -4.455283      3.125886
  C       1.094291     -4.525976      1.947492
  S       2.313951     -5.807166      1.751180
  C       3.798368     -5.051075      2.370002
  C       4.918420     -5.886759      2.509651
  C       6.121289     -5.367484      2.984849
  C       6.225599     -4.015674      3.326719
  C       5.110544     -3.188294      3.183896
  C       3.899961     -3.695962      2.708881
  C       0.861886     -3.600896      0.919805
  C      -0.113414     -2.616305      1.078423
  C      -8.387619     -4.455303      5.220745
  C      -7.288816     -3.646868      4.524872
  C      -7.867829     -2.608256      3.512768
  C      -8.412256     -3.215791      2.254076
  C      -7.563152     -3.427924      1.153911
  C      -8.013122     -4.079046      0.010087
  C      -9.331232     -4.553449     -0.052983
  S      -9.920143     -5.404091     -1.498809
  C      -8.917047     -6.872506     -1.517634
  C      -8.800970     -7.553332     -2.739963
  C      -8.067056     -8.737032     -2.813053
  C      -7.430141     -9.247899     -1.678727
  C      -7.544258     -8.565830     -0.464593
  C      -8.287999     -7.388793     -0.375862
  C     -10.199706     -4.321255      1.020161
  C      -9.742615     -3.647343      2.154601
  C      -4.610761     -4.714115      7.322521
  C      -3.248474     -5.022622      6.688849
  C      -2.229812     -3.946835      7.101054
  C      -0.770672     -4.236359      6.838618
  C      -0.231963     -5.532569      6.841573
  C       1.128824     -5.761822      6.644692
  C       2.006637     -4.683610      6.469764
  S       3.731820     -4.885715      6.112647
  C       4.215161     -6.292824      7.079866
  C       3.770849     -6.504981      8.393792
  C       4.243802     -7.597845      9.118087
  C       5.177632     -8.473893      8.554153
  C       5.630023     -8.253312      7.251571
  C       5.144672     -7.174788      6.509424
  C       1.489073     -3.380801      6.473199
  C       0.121362     -3.171964      6.640737
  H      -4.670736     -0.874150      2.907461
  H      -4.070223      0.003201      1.474614
  H      -5.299648     -1.273205      1.291327
  H      -3.058454     -2.082649      0.603910
  H      -2.236572     -1.399233      3.455030
  H      -1.704752     -0.571999      1.963622
  H      -1.216350     -3.425442      4.189599
  H       0.533112     -5.160028      3.936158
  H       4.840487     -6.945904      2.254623
  H       6.983821     -6.028328      3.092740
  H       7.166519     -3.613834      3.704806
  H       5.175228     -2.131958      3.452063
  H       3.033789     -3.041512      2.609972
  H       1.453877     -3.654648      0.004833
  H      -0.286087     -1.897238      0.273238
  H      -9.065783     -3.773980      5.754234
  H      -7.950274     -5.145407      5.956120
  H      -8.990301     -5.041580      4.513743
  H      -6.801675     -3.045474      5.308940
  H      -7.047820     -1.920194      3.254240
  H      -8.647412     -2.024483      4.028473
  H      -6.527744     -3.087158      1.211516
  H      -7.341909     -4.238673     -0.835505
  H      -9.279722     -7.147551     -3.633430
  H      -7.983150     -9.256142     -3.769594
  H      -6.848243    -10.168418     -1.741500
  H      -7.056297     -8.956788      0.430769
  H      -8.380137     -6.870123      0.578748
  H     -11.227968     -4.682378      0.967988
  H     -10.427882     -3.474388      2.987371
  H      -5.345513     -5.479700      7.036377
  H      -4.980439     -3.736261      6.981196
  H      -4.536284     -4.692393      8.420680
  H      -2.916995     -5.991184      7.107114
  H      -2.354279     -3.754820      8.182560
  H      -2.513823     -3.013027      6.589161
  H      -0.885082     -6.393653      6.990840
  H       1.511546     -6.783041      6.629476
  H       3.054047     -5.815734      8.841703
  H       3.888853     -7.759379     10.137791
  H       5.548741     -9.324080      9.128462
  H       6.354497     -8.933471      6.799814
  H       5.475643     -7.011089      5.482015
  H       2.162326     -2.532057      6.338610
  H      -0.266743     -2.150324      6.625571
  N      -4.178532     -2.405584      4.853317
  N      -4.728814     -1.373757      5.516437
  H      -5.683922     -1.111117      5.233639
  H      -4.123397     -0.555384      5.610427
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231853548367
  N      -3.688062     -3.367858      2.122615
  C      -3.529903     -4.374462      1.074446
  C      -3.328670     -5.756326      1.673934
  N      -4.289074     -5.973990      2.774753
  C      -5.669931     -6.196365      2.295632
  C      -6.662387     -5.755860      3.359656
  N      -6.239458     -4.472054      3.923466
  Mo     -4.322459     -3.980823      3.941011
  N      -3.361458     -5.189360      5.238150
  C      -2.833452     -6.433954      4.689086
  C      -3.839238     -7.028289      3.711559
  H      -2.647953     -7.172747      5.488459
  H      -1.859206     -6.280749      4.183797
  H      -4.719940     -7.367505      4.274700
  H      -3.427374     -7.891679      3.155634
  H      -7.656067     -5.691058      2.885999
  H      -6.743792     -6.527000      4.152521
  H      -5.812868     -5.579313      1.399362
  H      -5.824423     -7.253434      2.010355
  H      -2.647673     -4.153154      0.447931
  H      -4.401718     -4.376295      0.384009
  H      -2.320663     -5.810000      2.108387
  H      -3.418969     -6.546918      0.904512
  C      -4.395310     -0.981257      1.850401
  C      -3.291144     -2.025199      1.684928
  C      -1.993147     -1.551678      2.391351
  C      -0.879039     -2.547490      2.250926
  C      -0.636569     -3.481723      3.266648
  C       0.341945     -4.465135      3.125468
  C       1.096054     -4.534470      1.948391
  S       2.316389     -5.815249      1.753446
  C       3.801100     -5.056503      2.368350
  C       4.921485     -5.891582      2.509634
  C       6.124607     -5.370769      2.982442
  C       6.228938     -4.017953      3.320397
  C       5.113700     -3.191204      3.175730
  C       3.902863     -3.700423      2.703061
  C       0.865673     -3.607960      0.921496
  C      -0.109170     -2.622900      1.080001
  C      -8.390923     -4.452968      5.223957
  C      -7.291447     -3.645622      4.527936
  C      -7.869625     -2.607813      3.514541
  C      -8.412745     -3.216353      2.255769
  C      -7.562582     -3.428805      1.156481
  C      -8.011269     -4.080614      0.012558
  C      -9.329078     -4.555750     -0.051399
  S      -9.916919     -5.406305     -1.497690
  C      -8.907834     -6.870507     -1.521428
  C      -8.788324     -7.546224     -2.746262
  C      -8.049806     -8.726795     -2.823411
  C      -7.411538     -9.239465     -1.690656
  C      -7.528944     -8.562382     -0.474043
  C      -8.277408     -7.388674     -0.381288
  C     -10.198516     -4.323483      1.020950
  C      -9.742784     -3.648643      2.155396
  C      -4.616262     -4.712160      7.326184
  C      -3.252829     -5.019327      6.694282
  C      -2.235848     -3.942209      7.107530
  C      -0.776458     -4.229610      6.843926
  C      -0.235218     -5.524718      6.853637
  C       1.125548     -5.752886      6.655197
  C       2.000864     -4.674156      6.471593
  S       3.725840     -4.873738      6.112105
  C       4.210032     -6.285544      7.072188
  C       3.777907     -6.494992      8.390644
  C       4.250538     -7.591451      9.109529
  C       5.172250     -8.473784      8.535313
  C       5.612537     -8.256000      7.228201
  C       5.127037     -7.173663      6.491500
  C       1.480877     -3.372208      6.468532
  C       0.113187     -3.164825      6.637880
  H      -4.664054     -0.873894      2.909429
  H      -4.064582     -0.001140      1.473322
  H      -5.296668     -1.275696      1.295324
  H      -3.056931     -2.088837      0.605658
  H      -2.232330     -1.405432      3.456015
  H      -1.700410     -0.579133      1.964187
  H      -1.217897     -3.435931      4.188156
  H       0.531294     -5.170884      3.935176
  H       4.843559     -6.951402      2.257411
  H       6.987322     -6.031145      3.091731
  H       7.170098     -3.614906      3.696581
  H       5.178286     -2.134045      3.440661
  H       3.036532     -3.046360      2.603177
  H       1.458952     -3.660968      0.007314
  H      -0.279965     -1.902483      0.275624
  H      -9.069429     -3.770692      5.755810
  H      -7.954467     -5.142168      5.960692
  H      -8.993166     -5.040080      4.517286
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  H      -7.049485     -1.919785      3.256321
  H      -8.649702     -2.023849      4.029271
  H      -6.527360     -3.087595      1.214782
  H      -7.339096     -4.240149     -0.832286
  H      -9.267906     -7.138809     -3.638530
  H      -7.963264     -9.241913     -3.781871
  H      -6.826075    -10.157496     -1.756569
  H      -7.039929     -8.954678      0.420153
  H      -8.372055     -6.873895      0.575166
  H     -11.226508     -4.685290      0.968090
  H     -10.428838     -3.475709      2.987515
  H      -5.349764     -5.478743      7.039505
  H      -4.986672     -3.734791      6.984257
  H      -4.543035     -4.690006      8.424428
  H      -2.920609     -5.987090      7.113754
  H      -2.360324     -3.751792      8.189307
  H      -2.521278     -3.008272      6.596772
  H      -0.886687     -6.385865      7.009777
  H       1.510056     -6.773505      6.645408
  H       3.070823     -5.800443      8.845792
  H       3.905316     -7.751094     10.132854
  H       5.543261     -9.326739      9.105579
  H       6.327407     -8.941204      6.768836
  H       5.448152     -7.011780      5.460704
  H       2.152057     -2.522946      6.327080
  H      -0.276659     -2.143938      6.617329
  N      -4.181188     -2.404552      4.854687
  N      -4.732726     -1.372984      5.517522
  H      -5.687657     -1.110961      5.233606
  H      -4.127938     -0.554094      5.611058
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231858107446
  N      -3.687882     -3.372892      2.125244
  C      -3.531166     -4.380525      1.077824
  C      -3.332560     -5.762419      1.678337
  N      -4.292933     -5.977118      2.779766
  C      -5.674134     -6.198133      2.301077
  C      -6.666120     -5.756091      3.364758
  N      -6.241962     -4.472430      3.928180
  Mo     -4.324683     -3.982373      3.943823
  N      -3.362684     -5.189681      5.241171
  C      -2.837100     -6.436220      4.693886
  C      -3.844349     -7.030716      3.717927
  H      -2.651955     -7.173816      5.494375
  H      -1.863104     -6.285058      4.187531
  H      -4.725255     -7.367672      4.282133
  H      -3.434197     -7.895747      3.163281
  H      -7.659626     -5.690553      2.890838
  H      -6.748575     -6.526635      4.158089
  H      -5.816412     -5.581271      1.404544
  H      -5.830141     -7.255108      2.016183
  H      -2.648456     -4.161062      0.451364
  H      -4.402857     -4.381545      0.387229
  H      -2.324432     -5.817919      2.112242
  H      -3.424732     -6.553363      0.909511
  C      -4.391228     -0.985108      1.852079
  C      -3.289143     -2.031266      1.686405
  C      -1.989761     -1.559511      2.391619
  C      -0.876392     -2.555936      2.249601
  C      -0.635985     -3.493558      3.262800
  C       0.342646     -4.476654      3.120063
  C       1.098400     -4.542624      1.943844
  S       2.319679     -5.822275      1.747321
  C       3.803913     -5.061952      2.361471
  C       4.925225     -5.896084      2.501549
  C       6.128136     -5.374519      2.973951
  C       6.231476     -4.021791      3.312731
  C       5.115432     -3.196030      3.169117
  C       3.904747     -3.706033      2.696867
  C       0.869499     -3.613189      0.919240
  C      -0.105048     -2.628147      1.079450
  C      -8.393285     -4.451630      5.229004
  C      -7.293624     -3.645155      4.532382
  C      -7.871596     -2.607740      3.518414
  C      -8.414756     -3.216753      2.259885
  C      -7.564647     -3.429603      1.160626
  C      -8.013466     -4.081316      0.016699
  C      -9.331333     -4.556280     -0.047199
  S      -9.920285     -5.405595     -1.493734
  C      -8.904055     -6.864607     -1.525727
  C      -8.781475     -7.532917     -2.754324
  C      -8.037684     -8.709716     -2.838069
  C      -7.396966     -9.225767     -1.708217
  C      -7.517341     -8.555971     -0.487869
  C      -8.271251     -7.386302     -0.388539
  C     -10.200600     -4.323936      1.025281
  C      -9.744827     -3.648918      2.159604
  C      -4.619229     -4.712795      7.328661
  C      -3.255328     -5.018990      6.697257
  C      -2.239327     -3.940963      7.110619
  C      -0.780098     -4.227124      6.844801
  C      -0.237013     -5.521325      6.861600
  C       1.123557     -5.749170      6.661633
  C       1.996998     -4.670570      6.469223
  S       3.721839     -4.868814      6.108607
  C       4.208303     -6.278124      7.071336
  C       3.780614     -6.482202      8.392103
  C       4.254477     -7.576546      9.113299
  C       5.173181     -8.461976      8.538923
  C       5.609122     -8.249503      7.229527
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  C       1.475161     -3.369258      6.458613
  C       0.107573     -3.162535      6.629579
  H      -4.657325     -0.874405      2.911410
  H      -4.059599     -0.006643      1.471506
  H      -5.294305     -1.279433      1.299727
  H      -3.055921     -2.095581      0.606959
  H      -2.227778     -1.413285      3.456568
  H      -1.696635     -0.587040      1.964560
  H      -1.219155     -3.450237      4.183244
  H       0.531229     -5.184757      3.928016
  H       4.848004     -6.955806      2.248655
  H       6.991479     -6.034190      3.082540
  H       7.172544     -3.618209      3.688560
  H       5.179045     -2.138945      3.434593
  H       3.037770     -3.052655      2.598202
  H       1.463781     -3.663967      0.005584
  H      -0.274465     -1.905233      0.277031
  H      -9.071803     -3.768552      5.759838
  H      -7.957287     -5.140161      5.966624
  H      -8.995553     -5.039339      4.522859
  H      -6.805940     -3.043104      5.315580
  H      -7.051438     -1.919800      3.259978
  H      -8.651556     -2.023566      4.033074
  H      -6.529333     -3.088644      1.218764
  H      -7.341068     -4.240586     -0.828012
  H      -9.262719     -7.122588     -3.644352
  H      -7.948770     -9.219075     -3.799385
  H      -6.807393    -10.140772     -1.779317
  H      -7.026516     -8.950827      0.404206
  H      -8.368280     -6.877288      0.570767
  H     -11.228585     -4.685790      0.972414
  H     -10.430874     -3.475848      2.991695
  H      -5.352025     -5.479982      7.041811
  H      -4.990255     -3.735621      6.986823
  H      -4.546298     -4.690633      8.426943
  H      -2.922204     -5.986085      7.117499
  H      -2.362942     -3.751830      8.192706
  H      -2.525949     -3.006815      6.601008
  H      -0.887283     -6.382059      7.025147
  H       1.509378     -6.769275      6.657818
  H       3.076022     -5.784873      8.846877
  H       3.912845     -7.732204     10.138436
  H       5.545187     -9.313175      9.111167
  H       6.321662     -8.937270      6.770368
  H       5.440026     -7.011434      5.458121
  H       2.144763     -2.519934      6.310215
  H      -0.283503     -2.142243      6.603271
  N      -4.182019     -2.405328      4.856062
  N      -4.733741     -1.374204      5.520127
  H      -5.689094     -1.112715      5.237041
  H      -4.129310     -0.554876      5.612526
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231864589311
  N      -3.688601     -3.382460      2.129162
  C      -3.535205     -4.391605      1.082734
  C      -3.341352     -5.773760      1.684531
  N      -4.301441     -5.983534      2.787176
  C      -5.683510     -6.201505      2.309695
  C      -6.674065     -5.756664      3.373472
  N      -6.246914     -4.473493      3.936119
  Mo     -4.328911     -3.986226      3.948229
  N      -3.365332     -5.192323      5.245318
  C      -2.844609     -6.442090      4.700416
  C      -3.854872     -7.036224      3.727247
  H      -2.660023     -7.177949      5.502522
  H      -1.871135     -6.294689      4.191908
  H      -4.736040     -7.369457      4.293283
  H      -3.447847     -7.903803      3.174259
  H      -7.667499     -5.689264      2.899676
  H      -6.758220     -6.526367      4.167422
  H      -5.824812     -5.584567      1.413039
  H      -5.842472     -7.258185      2.025195
  H      -2.651720     -4.175465      0.456212
  H      -4.406808     -4.390555      0.392034
  H      -2.332956     -5.832747      2.117260
  H      -3.437166     -6.565037      0.916507
  C      -4.384503     -0.992274      1.855239
  C      -3.286353     -2.042483      1.688728
  C      -1.984429     -1.574461      2.391995
  C      -0.872612     -2.572082      2.246546
  C      -0.636411     -3.516798      3.254220
  C       0.342201     -4.499283      3.108064
  C       1.101959     -4.557779      1.934096
  S       2.325261     -5.835126      1.734981
  C       3.808356     -5.072983      2.349836
  C       4.929821     -5.906590      2.492086
  C       6.132020     -5.384231      2.965286
  C       6.234643     -4.031049      3.302688
  C       5.118528     -3.205860      3.156884
  C       3.908467     -3.716751      2.683933
  C       0.876447     -3.622034      0.914479
  C      -0.097910     -2.637377      1.078163
  C      -8.397514     -4.448662      5.238273
  C      -7.297221     -3.644255      4.540403
  C      -7.874482     -2.606934      3.525912
  C      -8.418254     -3.216046      2.267667
  C      -7.568614     -3.429497      1.168159
  C      -8.018135     -4.080734      0.024213
  C      -9.336210     -4.555133     -0.039290
  S      -9.927592     -5.401776     -1.486328
  C      -8.899477     -6.851912     -1.533745
  C      -8.773551     -7.507719     -2.768707
  C      -8.020626     -8.677782     -2.864600
  C      -7.373807     -9.199092     -1.740664
  C      -7.497548     -8.541721     -0.513903
  C      -8.260823     -7.379262     -0.402447
  C     -10.204904     -4.322568      1.033649
  C      -9.748533     -3.647603      2.167744
  C      -4.624071     -4.716248      7.332300
  C      -3.259531     -5.020858      6.701440
  C      -2.244705     -3.941808      7.115337
  C      -0.785881     -4.225797      6.845077
  C      -0.239870     -5.518636      6.869978
  C       1.120316     -5.745509      6.666363
  C       1.990732     -4.666714      6.462015
  S       3.715072     -4.862754      6.097696
  C       4.208580     -6.263093      7.070085
  C       3.786040     -6.456486      8.394153
  C       4.264639     -7.543568      9.123127
  C       5.183126     -8.432026      8.553065
  C       5.614049     -8.230030      7.240393
  C       5.122405     -7.157231      6.493729
  C       1.465886     -3.366558      6.442751
  C       0.098576     -3.161188      6.617454
  H      -4.646075     -0.876839      2.915167
  H      -4.051084     -0.016392      1.469645
  H      -5.290619     -1.285677      1.307387
  H      -3.054947     -2.107898      0.608951
  H      -2.220430     -1.428970      3.457537
  H      -1.690243     -0.601954      1.965749
  H      -1.223005     -3.479123      4.172712
  H       0.528571     -5.212558      3.911968
  H       4.853030     -6.966629      2.240346
  H       6.995408     -6.043523      3.075736
  H       7.175215     -3.626912      3.679136
  H       5.181279     -2.148489      3.421406
  H       3.041437     -3.063676      2.583987
  H       1.473537     -3.667377      0.002373
  H      -0.264350     -1.909036      0.280047
  H      -9.075139     -3.764051      5.768290
  H      -7.962350     -5.136788      5.976754
  H      -9.000711     -5.036504      4.533042
  H      -6.808035     -3.042386      5.322796
  H      -7.053973     -1.919529      3.267155
  H      -8.653930     -2.022041      4.040539
  H      -6.533033     -3.089280      1.225827
  H      -7.345731     -4.239694     -0.820538
  H      -9.259393     -7.092862     -3.654109
  H      -7.929112     -9.177447     -3.830740
  H      -6.776978    -10.108578     -1.821349
  H      -7.002143     -8.940733      0.373772
  H      -8.360630     -6.880183      0.561777
  H     -11.233012     -4.684136      0.981077
  H     -10.434290     -3.474286      3.000017
  H      -5.356047     -5.483920      7.044692
  H      -4.995771     -3.739101      6.991077
  H      -4.551668     -4.694710      8.430649
  H      -2.925236     -5.987248      7.122312
  H      -2.366393     -3.755820      8.198172
  H      -2.533606     -3.006862      6.608648
  H      -0.888068     -6.379104      7.043222
  H       1.508209     -6.764841      6.669393
  H       3.081737     -5.756370      8.845082
  H       3.927129     -7.691183     10.150813
  H       5.558892     -9.277369      9.131498
  H       6.326505     -8.920321      6.784910
  H       5.436449     -7.007616      5.458969
  H       2.132933     -2.516984      6.284593
  H      -0.294622     -2.141912      6.584244
  N      -4.182486     -2.408178      4.858210
  N      -4.733237     -1.377619      5.524770
  H      -5.689170     -1.116272      5.243415
  H      -4.128871     -0.557954      5.614742
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231888457293
  N      -3.690713     -3.411362      2.143857
  C      -3.545110     -4.425852      1.101630
  C      -3.363887     -5.807502      1.708953
  N      -4.324396     -6.003354      2.813700
  C      -5.708130     -6.213361      2.337882
  C      -6.695980     -5.758453      3.399544
  N      -6.260638     -4.475964      3.958066
  Mo     -4.340121     -3.998247      3.964940
  N      -3.375460     -5.200665      5.263969
  C      -2.866864     -6.458877      4.726645
  C      -3.884073     -7.052700      3.760277
  H      -2.684616     -7.189675      5.533682
  H      -1.894242     -6.321914      4.213455
  H      -4.766510     -7.375809      4.330260
  H      -3.484454     -7.927178      3.212697
  H      -7.688563     -5.686194      2.924691
  H      -6.786153     -6.524447      4.196357
  H      -5.845229     -5.597737      1.439620
  H      -5.874756     -7.269704      2.056242
  H      -2.659092     -4.219247      0.475410
  H      -4.415847     -4.420293      0.409884
  H      -2.355417     -5.874659      2.140099
  H      -3.468223     -6.600730      0.944083
  C      -4.370406     -1.016675      1.862526
  C      -3.280904     -2.076041      1.696631
  C      -1.973202     -1.614945      2.394115
  C      -0.864695     -2.614825      2.239696
  C      -0.637647     -3.576641      3.233425
  C       0.340898     -4.557717      3.078093
  C       1.109298     -4.597905      1.908945
  S       2.336608     -5.870109      1.701362
  C       3.818935     -5.103990      2.313662
  C       4.939958     -5.937107      2.462269
  C       6.141759     -5.412512      2.933892
  C       6.244619     -4.057263      3.263225
  C       5.129000     -3.232647      3.111189
  C       3.919207     -3.745964      2.640042
  C       0.890974     -3.646777      0.902067
  C      -0.082879     -2.663295      1.075185
  C      -8.410996     -4.437315      5.260387
  C      -7.307066     -3.639953      4.560409
  C      -7.879626     -2.602696      3.543248
  C      -8.423197     -3.211882      2.284902
  C      -7.572970     -3.427291      1.186229
  C      -8.022435     -4.077659      0.041745
  C      -9.340999     -4.550550     -0.022770
  S      -9.936059     -5.391285     -1.471576
  C      -8.877901     -6.817755     -1.556235
  C      -8.737398     -7.438214     -2.807717
  C      -7.960742     -8.589923     -2.933113
  C      -7.304167     -9.126896     -1.822343
  C      -7.442679     -8.504785     -0.578827
  C      -8.230198     -7.361895     -0.438036
  C     -10.210064     -4.316893      1.049764
  C      -9.753926     -3.641689      2.183786
  C      -4.638767     -4.723144      7.349277
  C      -3.272810     -5.024442      6.719771
  C      -2.261633     -3.941142      7.131940
  C      -0.803997     -4.218613      6.850092
  C      -0.250029     -5.507696      6.890397
  C       1.109114     -5.730463      6.676516
  C       1.971257     -4.650285      6.446172
  S       3.693750     -4.841253      6.070092
  C       4.204597     -6.221749      7.062182
  C       3.784498     -6.400135      8.389222
  C       4.275252     -7.470880      9.134185
  C       5.203538     -8.357279      8.577013
  C       5.632172     -8.169823      7.261468
  C       5.128588     -7.113855      6.498993
  C       1.438237     -3.353644      6.410120
  C       0.071509     -3.152967      6.595060
  H      -4.622173     -0.889191      2.923404
  H      -4.033205     -0.047168      1.464395
  H      -5.283114     -1.309007      1.325062
  H      -3.053719     -2.146777      0.616273
  H      -2.203772     -1.471046      3.461173
  H      -1.677607     -0.642350      1.969054
  H      -1.231619     -3.552731      4.147585
  H       0.522309     -5.283885      3.871660
  H       4.862726     -6.998683      2.217122
  H       7.004735     -6.071435      3.049536
  H       7.184964     -3.651499      3.638480
  H       5.191372     -2.173832      3.369954
  H       3.052591     -3.093054      2.535930
  H       1.494071     -3.678618     -0.006650
  H      -0.243115     -1.921970      0.287820
  H      -9.085655     -3.747957      5.788062
  H      -7.979526     -5.125239      6.001240
  H      -9.016796     -5.024365      4.556751
  H      -6.814669     -3.038654      5.341240
  H      -7.056997     -1.917667      3.284886
  H      -8.658191     -2.014857      4.055899
  H      -6.536764     -3.089010      1.244405
  H      -7.348863     -4.236564     -0.802062
  H      -9.230697     -7.010099     -3.682597
  H      -7.857895     -9.062201     -3.911802
  H      -6.688385    -10.021278     -1.926207
  H      -6.940080     -8.916457      0.298956
  H      -8.342021     -6.891042      0.538975
  H     -11.238480     -4.677550      0.996550
  H     -10.440291     -3.467321      3.015340
  H      -5.368352     -5.493348      7.062372
  H      -5.013112     -3.747411      7.006788
  H      -4.567145     -4.699881      8.447684
  H      -2.935007     -5.988247      7.143667
  H      -2.377899     -3.761253      8.216384
  H      -2.557494     -3.005402      6.631132
  H      -0.892128     -6.368453      7.084343
  H       1.502886     -6.747408      6.692729
  H       3.072539     -5.701051      8.829636
  H       3.939751     -7.607216     10.164089
  H       5.588798     -9.189593      9.167969
  H       6.352516     -8.858706      6.816361
  H       5.441514     -6.976007      5.462273
  H       2.098479     -2.502997      6.230526
  H      -0.328011     -2.136686      6.548169
  N      -4.183264     -2.416623      4.867064
  N      -4.730339     -1.386264      5.538383
  H      -5.687430     -1.124505      5.261096
  H      -4.125346     -0.566333      5.622091
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7540.875746814894
  N      -3.689624     -3.443783      2.159443
  C      -3.553358     -4.462455      1.120312
  C      -3.388701     -5.844605      1.731470
  N      -4.351285     -6.026078      2.836764
  C      -5.736983     -6.222566      2.361015
  C      -6.721668     -5.754990      3.420076
  N      -6.274639     -4.474671      3.975262
  Mo     -4.349700     -4.014781      3.981694
  N      -3.389340     -5.218900      5.281411
  C      -2.895992     -6.485829      4.750198
  C      -3.920728     -7.074735      3.788431
  H      -2.719071     -7.213332      5.561213
  H      -1.923272     -6.361422      4.233672
  H      -4.805770     -7.387062      4.360428
  H      -3.529650     -7.955623      3.244848
  H      -7.712814     -5.674606      2.943534
  H      -6.820665     -6.517379      4.219215
  H      -5.866761     -5.606526      1.461912
  H      -5.914497     -7.277547      2.080665
  H      -2.663666     -4.266717      0.495627
  H      -4.422297     -4.449325      0.426410
  H      -2.381002     -5.922771      2.162357
  H      -3.502506     -6.638351      0.968502
  C      -4.357239     -1.045673      1.869614
  C      -3.274509     -2.112304      1.705290
  C      -1.962100     -1.655227      2.396913
  C      -0.854921     -2.654477      2.231248
  C      -0.636502     -3.636191      3.207570
  C       0.343220     -4.614237      3.040238
  C       1.121358     -4.630804      1.876680
  S       2.354174     -5.895589      1.656315
  C       3.833440     -5.129595      2.276829
  C       4.954634     -5.961955      2.427447
  C       6.154209     -5.437423      2.904856
  C       6.254681     -4.082765      3.237657
  C       5.138691     -3.258921      3.084152
  C       3.930991     -3.772409      2.607621
  C       0.909800     -3.661180      0.886175
  C      -0.065221     -2.681152      1.071379
  C      -8.423816     -4.416412      5.278675
  C      -7.314793     -3.629107      4.575484
  C      -7.880801     -2.591694      3.555014
  C      -8.427383     -3.201262      2.298082
  C      -7.578404     -3.423444      1.199792
  C      -8.030591     -4.075066      0.057027
  C      -9.350770     -4.543680     -0.005674
  S      -9.952722     -5.382745     -1.452440
  C      -8.865748     -6.784637     -1.573096
  C      -8.715404     -7.372924     -2.838817
  C      -7.915458     -8.505283     -2.992275
  C      -7.245128     -9.053732     -1.895502
  C      -7.394038     -8.464017     -0.637402
  C      -8.205202     -7.341645     -0.468690
  C     -10.218551     -4.303843      1.066731
  C      -9.759732     -3.626381      2.198289
  C      -4.653237     -4.737792      7.366803
  C      -3.287205     -5.038003      6.736836
  C      -2.277634     -3.951891      7.145388
  C      -0.822375     -4.223843      6.848841
  C      -0.262604     -5.510408      6.892586
  C       1.094701     -5.729114      6.664972
  C       1.950063     -4.647144      6.417590
  S       3.669345     -4.836208      6.025123
  C       4.204212     -6.181722      7.052371
  C       3.776938     -6.342224      8.379477
  C       4.286218     -7.385262      9.151258
  C       5.239703     -8.261074      8.621099
  C       5.675534     -8.090828      7.305458
  C       5.154397     -7.063524      6.516557
  C       1.410785     -3.353287      6.376224
  C       0.045165     -3.156639      6.574396
  H      -4.600973     -0.908187      2.931100
  H      -4.017399     -0.081504      1.460968
  H      -5.275279     -1.337511      1.340949
  H      -3.051135     -2.188828      0.624500
  H      -2.186934     -1.515032      3.465798
  H      -1.667780     -0.681292      1.974042
  H      -1.238887     -3.629839      4.116753
  H       0.519740     -5.356372      3.820238
  H       4.878965     -7.023187      2.180209
  H       7.017443     -6.095745      3.021911
  H       7.193298     -3.677237      3.617515
  H       5.198689     -2.200901      3.346716
  H       3.064095     -3.120091      2.502648
  H       1.520047     -3.675073     -0.018216
  H      -0.220028     -1.924565      0.297529
  H      -9.093058     -3.720845      5.805104
  H      -7.996892     -5.105394      6.021244
  H      -9.034433     -5.000852      4.577038
  H      -6.817716     -3.028854      5.354214
  H      -7.054441     -1.911738      3.295176
  H      -8.656412     -1.997932      4.065413
  H      -6.540578     -3.089873      1.256615
  H      -7.357200     -4.238408     -0.786057
  H      -9.219787     -6.935001     -3.702445
  H      -7.804939     -8.952738     -3.981738
  H      -6.610575     -9.932038     -2.021494
  H      -6.881072     -8.885325      0.229750
  H      -8.325751     -6.896957      0.519483
  H     -11.248141     -4.661454      1.015258
  H     -10.445298     -3.447294      3.029524
  H      -5.382091     -5.509438      7.081868
  H      -5.029213     -3.763137      7.022870
  H      -4.581012     -4.712326      8.465159
  H      -2.946906     -6.000019      7.162796
  H      -2.385931     -3.778582      8.231737
  H      -2.580623     -3.014802      6.651709
  H      -0.899363     -6.372219      7.099444
  H       1.492931     -6.744274      6.684623
  H       3.044873     -5.651484      8.799632
  H       3.944843     -7.507680     10.181012
  H       5.639167     -9.071572      9.232600
  H       6.415936     -8.771462      6.880995
  H       5.474307     -6.940359      5.480067
  H       2.065453     -2.501595      6.181705
  H      -0.359719     -2.142721      6.522567
  N      -4.177538     -2.431282      4.877768
  N      -4.717085     -1.401124      5.556476
  H      -5.674787     -1.135385      5.284699
  H      -4.108998     -0.582954      5.635722
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231926015961
  N      -3.689568     -3.443328      2.159602
  C      -3.553538     -4.461586      1.120049
  C      -3.389076     -5.844015      1.730497
  N      -4.351645     -6.025931      2.835679
  C      -5.737361     -6.221787      2.359762
  C      -6.722031     -5.754426      3.419040
  N      -6.274725     -4.474563      3.974906
  Mo     -4.349588     -4.015357      3.981665
  N      -3.389507     -5.220238      5.280807
  C      -2.896324     -6.486874      4.748917
  C      -3.921220     -7.075099      3.786832
  H      -2.719537     -7.214864      5.559548
  H      -1.923561     -6.362379      4.232474
  H      -4.806319     -7.387569      4.358664
  H      -3.530267     -7.955756      3.242774
  H      -7.713131     -5.673404      2.942579
  H      -6.821276     -6.517247      4.217735
  H      -5.866914     -5.605199      1.460996
  H      -5.915072     -7.276566      2.078835
  H      -2.663833     -4.265696      0.495410
  H      -4.422511     -4.447943      0.426203
  H      -2.381385     -5.922587      2.161326
  H      -3.503098     -6.637357      0.967137
  C      -4.356947     -1.045119      1.870391
  C      -3.274274     -2.111722      1.705763
  C      -1.961802     -1.654943      2.397421
  C      -0.854747     -2.654270      2.231407
  C      -0.636409     -3.636360      3.207360
  C       0.343252     -4.614481      3.039717
  C       1.121428     -4.630718      1.876146
  S       2.354010     -5.895650      1.655357
  C       3.833657     -5.130655      2.276216
  C       4.954590     -5.963424      2.426292
  C       6.154386     -5.439454      2.903886
  C       6.255235     -4.085024      3.237403
  C       5.139444     -3.260729      3.084460
  C       3.931574     -3.773632      2.607742
  C       0.909954     -3.660712      0.886013
  C      -0.064995     -2.680664      1.071559
  C      -8.423867     -4.416098      5.278450
  C      -7.314503     -3.628997      4.575517
  C      -7.879950     -2.591167      3.555242
  C      -8.426509     -3.200580      2.298190
  C      -7.577346     -3.423192      1.200129
  C      -8.029408     -4.074770      0.057305
  C      -9.349777     -4.542940     -0.005767
  S      -9.951917     -5.381975     -1.452543
  C      -8.865986     -6.784749     -1.573154
  C      -8.715866     -7.373317     -2.838755
  C      -7.916765     -8.506365     -2.991888
  C      -7.247107     -9.055166     -1.894903
  C      -7.395797     -8.465168     -0.636892
  C      -8.206115     -7.342142     -0.468537
  C     -10.217766     -4.302642      1.066397
  C      -9.758985     -3.625239      2.198036
  C      -4.653727     -4.739431      7.366142
  C      -3.287625     -5.039563      6.736290
  C      -2.278269     -3.953274      7.144831
  C      -0.822983     -4.224643      6.848408
  C      -0.262539     -5.510949      6.892110
  C       1.094880     -5.728698      6.664585
  C       1.949680     -4.646146      6.417286
  S       3.669075     -4.835095      6.025083
  C       4.204411     -6.179735      7.053243
  C       3.777625     -6.339764      8.380573
  C       4.287533     -7.382233      9.152757
  C       5.241164     -8.257990      8.622861
  C       5.676527     -8.088208      7.306968
  C       5.154792     -7.061529      6.517719
  C       1.409713     -3.352711      6.375858
  C       0.043925     -3.156894      6.574019
  H      -4.600620     -0.907988      2.931949
  H      -4.017175     -0.080801      1.462046
  H      -5.275044     -1.336831      1.341684
  H      -3.050983     -2.188085      0.624943
  H      -2.186642     -1.515076      3.466346
  H      -1.667378     -0.680918      1.974831
  H      -1.238708     -3.630576      4.116602
  H       0.519640     -5.356940      3.819446
  H       4.878651     -7.024508      2.178505
  H       7.017442     -6.098096      3.020492
  H       7.193987     -3.679925      3.617407
  H       5.199840     -2.202880      3.347625
  H       3.064816     -3.121043      2.503181
  H       1.520182     -3.674293     -0.018403
  H      -0.219722     -1.923788      0.297968
  H      -9.092866     -3.720497      5.805138
  H      -7.997157     -5.105470      6.020794
  H      -9.034658     -5.000068      4.576573
  H      -6.817297     -3.029195      5.354527
  H      -7.053257     -1.911523      3.295621
  H      -8.655456     -1.997107      4.065462
  H      -6.539421     -3.090007      1.257235
  H      -7.355870     -4.238454     -0.785587
  H      -9.219758     -6.935104     -3.702524
  H      -7.806409     -8.954059     -3.981265
  H      -6.613207     -9.933995     -2.020605
  H      -6.883303     -8.886835      0.230374
  H      -8.326561     -6.897239      0.519501
  H     -11.247497     -4.659836      1.014776
  H     -10.444718     -3.445831      3.029070
  H      -5.382586     -5.511053      7.081117
  H      -5.029656     -3.764777      7.022139
  H      -4.581657     -4.713972      8.464504
  H      -2.947362     -6.001634      7.162178
  H      -2.386686     -3.780001      8.231183
  H      -2.581510     -3.016306      6.651079
  H      -0.898681     -6.373229      7.098853
  H       1.493720     -6.743618      6.684203
  H       3.045452     -5.649211      8.800827
  H       3.946434     -7.504139     10.182670
  H       5.641162     -9.068059      9.234586
  H       6.417053     -8.768725      6.882530
  H       5.474410     -6.938849      5.481072
  H       2.063986     -2.500690      6.181366
  H      -0.361681     -2.143261      6.522213
  N      -4.177468     -2.432814      4.879760
  N      -4.717180     -1.403209      5.560253
  H      -5.674915     -1.137121      5.288809
  H      -4.109084     -0.584945      5.640628
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231834564076
  N      -3.663714     -3.475842      2.150085
  C      -3.533643     -4.493048      1.109144
  C      -3.391564     -5.879004      1.717098
  N      -4.364996     -6.053440      2.814739
  C      -5.753283     -6.222009      2.333452
  C      -6.733505     -5.736089      3.393758
  N      -6.268216     -4.461055      3.949155
  Mo     -4.334057     -4.047064      3.968257
  N      -3.402232     -5.273926      5.267569
  C      -2.926009     -6.545573      4.733853
  C      -3.954716     -7.113031      3.762939
  H      -2.766552     -7.279671      5.542817
  H      -1.947395     -6.435659      4.224354
  H      -4.847750     -7.417689      4.326522
  H      -3.571128     -7.994900      3.215380
  H      -7.723098     -5.639144      2.917331
  H      -6.844483     -6.497640      4.192027
  H      -5.868769     -5.600687      1.436094
  H      -5.948475     -7.272869      2.049748
  H      -2.636712     -4.306659      0.491325
  H      -4.396868     -4.466194      0.408445
  H      -2.388545     -5.971174      2.156071
  H      -3.510256     -6.668414      0.950327
  C      -4.354792     -1.083072      1.854554
  C      -3.261437     -2.139371      1.694061
  C      -1.954990     -1.662901      2.385296
  C      -0.832119     -2.640922      2.208968
  C      -0.607173     -3.639608      3.167381
  C       0.385110     -4.602333      2.983456
  C       1.171673     -4.583181      1.824810
  S       2.418951     -5.830122      1.584622
  C       3.882279     -5.080685      2.261430
  C       4.998513     -5.916024      2.426078
  C       6.184593     -5.400749      2.946478
  C       6.275532     -4.052632      3.306890
  C       5.163262     -3.225396      3.140912
  C       3.968988     -3.730021      2.622648
  C       0.954610     -3.595432      0.854114
  C      -0.035459     -2.633463      1.053578
  C      -8.404927     -4.375557      5.269813
  C      -7.292959     -3.602258      4.555116
  C      -7.856108     -2.561770      3.536769
  C      -8.429656     -3.168286      2.289901
  C      -7.599816     -3.412110      1.181498
  C      -8.076833     -4.068289      0.051191
  C      -9.404100     -4.519491      0.011262
  S     -10.038770     -5.367954     -1.416179
  C      -8.962764     -6.777395     -1.551235
  C      -8.829923     -7.366355     -2.818433
  C      -8.037117     -8.502915     -2.980721
  C      -7.357695     -9.054494     -1.891392
  C      -7.490889     -8.465383     -0.631026
  C      -8.294561     -7.338915     -0.453486
  C     -10.253680     -4.256930      1.093252
  C      -9.769287     -3.575355      2.211700
  C      -4.659598     -4.777264      7.351080
  C      -3.295247     -5.089743      6.723522
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  C      -0.825939     -4.283586      6.831744
  C      -0.273281     -5.574842      6.831091
  C       1.083802     -5.789591      6.600078
  C       1.945807     -4.702389      6.395640
  S       3.662473     -4.901446      5.993384
  C       4.226529     -6.182296      7.084883
  C       3.761651     -6.338219      8.399678
  C       4.301569     -7.333187      9.214653
  C       5.320702     -8.165487      8.741895
  C       5.793749     -7.998699      7.437897
  C       5.245464     -7.021412      6.606976
  C       1.412245     -3.406778      6.396349
  C       0.046395     -3.211166      6.596338
  H      -4.607059     -0.955696      2.915538
  H      -4.021470     -0.112743      1.455379
  H      -5.267100     -1.379697      1.318751
  H      -3.036452     -2.219629      0.613835
  H      -2.178885     -1.535057      3.455954
  H      -1.679325     -0.681309      1.967671
  H      -1.215138     -3.662468      4.075311
  H       0.564748     -5.361938      3.744860
  H       4.929807     -6.972922      2.158996
  H       7.044858     -6.061267      3.072874
  H       7.203092     -3.654321      3.720378
  H       5.216203     -2.173288      3.427719
  H       3.104431     -3.076469      2.506756
  H       1.572323     -3.579824     -0.045213
  H      -0.197239     -1.863221      0.294635
  H      -9.058322     -3.673447      5.807232
  H      -7.977694     -5.072202      6.005292
  H      -9.031118     -4.949676      4.573341
  H      -6.784183     -3.005535      5.329181
  H      -7.022904     -1.895920      3.262821
  H      -8.616781     -1.953202      4.052459
  H      -6.556231     -3.094546      1.221509
  H      -7.418133     -4.251475     -0.799410
  H      -9.343493     -6.926511     -3.675728
  H      -7.939994     -8.951264     -3.971243
  H      -6.727576     -9.935054     -2.024571
  H      -6.970445     -8.890564      0.229862
  H      -8.403974     -6.895543      0.536411
  H     -11.288813     -4.600585      1.060945
  H     -10.440559     -3.379446      3.050891
  H      -5.394267     -5.544750      7.069391
  H      -5.028360     -3.802307      6.999948
  H      -4.589069     -4.745596      8.449355
  H      -2.962634     -6.054748      7.149276
  H      -2.384505     -3.838822      8.216730
  H      -2.580831     -3.070603      6.638456
  H      -0.913397     -6.442088      7.000770
  H       1.478228     -6.806882      6.583596
  H       2.976504     -5.684810      8.781818
  H       3.928675     -7.450157     10.234201
  H       5.743108     -8.939178      9.384854
  H       6.586125     -8.644279      7.054263
  H       5.597919     -6.904418      5.579725
  H       2.072581     -2.553027      6.232250
  H      -0.356503     -2.195350      6.576546
  N      -4.138933     -2.468771      4.868705
  N      -4.660680     -1.438461      5.558781
  H      -5.616202     -1.157425      5.294319
  H      -4.041838     -0.628967      5.643861
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231905609558
  N      -3.670874     -3.455173      2.170225
  C      -3.529090     -4.471847      1.130247
  C      -3.373912     -5.855394      1.740273
  N      -4.345588     -6.035677      2.837680
  C      -5.728197     -6.224263      2.350778
  C      -6.718433     -5.754822      3.403017
  N      -6.270644     -4.477047      3.963359
  Mo     -4.342992     -4.027833      3.987606
  N      -3.393297     -5.237252      5.290161
  C      -2.905679     -6.506518      4.760173
  C      -3.927567     -7.087873      3.790933
  H      -2.738766     -7.236191      5.571557
  H      -1.928773     -6.388577      4.250160
  H      -4.818487     -7.395938      4.356100
  H      -3.537417     -7.970203      3.248900
  H      -7.705507     -5.669183      2.919109
  H      -6.826485     -6.518449      4.199782
  H      -5.848365     -5.604969      1.452560
  H      -5.907973     -7.277751      2.066815
  H      -2.633343     -4.277309      0.513728
  H      -4.392130     -4.454416      0.429094
  H      -2.369886     -5.938094      2.178751
  H      -3.485028     -6.647116      0.974839
  C      -4.340569     -1.057067      1.886438
  C      -3.257016     -2.122217      1.718585
  C      -1.945681     -1.666040      2.411265
  C      -0.835412     -2.659801      2.234041
  C      -0.618266     -3.656426      3.194993
  C       0.366443     -4.627581      3.016986
  C       1.151276     -4.621865      1.857840
  S       2.388749     -5.879407      1.623827
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  C       6.282204     -4.066664      3.222166
  C       5.180837     -3.233753      3.019020
  C       3.975882     -3.747178      2.536039
  C       0.941022     -3.637087      0.882301
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  C      -7.311124     -3.633740      4.565831
  C      -7.876017     -2.590404      3.550799
  C      -8.428751     -3.192813      2.292753
  C      -7.584468     -3.416368      1.191034
  C      -8.043264     -4.062690      0.048011
  C      -9.366255     -4.523917     -0.012415
  S      -9.980287     -5.352284     -1.460152
  C      -8.913194     -6.769111     -1.584147
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  C      -7.964713     -8.484444     -3.010589
  C      -7.328532     -9.062584     -1.908906
  C      -7.493395     -8.490318     -0.644544
  C      -8.287350     -7.356075     -0.475000
  C     -10.229682     -4.281750      1.062923
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  C      -4.664627     -4.758995      7.371265
  C      -3.296248     -5.058410      6.746062
  C      -2.288321     -3.972540      7.157533
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  C       1.084995     -5.743055      6.665766
  C       1.936595     -4.659345      6.411677
  S       3.653344     -4.850840      6.009572
  C       4.202681     -6.169550      7.063085
  C       3.782741     -6.308541      8.394709
  C       4.306176     -7.330964      9.184507
  C       5.266269     -8.207564      8.667899
  C       5.694553     -8.058599      7.347012
  C       5.159705     -7.052242      6.540703
  C       1.394709     -3.367182      6.369814
  C       0.029556     -3.173164      6.575172
  H      -4.585692     -0.925777      2.948644
  H      -4.000938     -0.090510      1.483550
  H      -5.257891     -1.346463      1.355618
  H      -3.033249     -2.197185      0.637800
  H      -2.170090     -1.535956      3.481552
  H      -1.655757     -0.687603      1.996217
  H      -1.224848     -3.668033      4.100383
  H       0.541009     -5.382891      3.784567
  H       4.888153     -7.022389      2.234151
  H       7.021902     -6.095280      3.087532
  H       7.218511     -3.660720      3.607260
  H       5.250372     -2.168655      3.248390
  H       3.119541     -3.087814      2.393811
  H       1.555561     -3.633682     -0.019273
  H      -0.193075     -1.895653      0.316363
  H      -9.089208     -3.731749      5.795575
  H      -7.994679     -5.118929      6.001704
  H      -9.032401     -5.003359      4.558468
  H      -6.815379     -3.038217      5.348822
  H      -7.047988     -1.912003      3.292174
  H      -8.648625     -1.996095      4.065097
  H      -6.544805     -3.088489      1.245558
  H      -7.373722     -4.227275     -0.797885
  H      -9.223354     -6.877622     -3.722457
  H      -7.841156     -8.918101     -4.004623
  H      -6.707513     -9.950413     -2.035550
  H      -7.006728     -8.935266      0.225988
  H      -8.421250     -6.924752      0.517437
  H     -11.261568     -4.633153      1.014105
  H     -10.446174     -3.429183      3.028392
  H      -5.391937     -5.531718      7.085085
  H      -5.040372     -3.785422      7.023888
  H      -4.596572     -4.731253      8.469802
  H      -2.956715     -6.020895      7.171659
  H      -2.395089     -3.805029      8.244978
  H      -2.593070     -3.034140      6.668308
  H      -0.905315     -6.390665      7.110015
  H       1.486105     -6.757152      6.685589
  H       3.045484     -5.617942      8.805822
  H       3.969961     -7.435952     10.217881
  H       5.676611     -9.002202      9.292832
  H       6.439877     -8.739656      6.931940
  H       5.474421     -6.946160      5.500593
  H       2.046902     -2.515028      6.168910
  H      -0.378669     -2.160664      6.523034
  N      -4.172048     -2.445975      4.887167
  N      -4.712630     -1.420742      5.571604
  H      -5.671146     -1.155840      5.302410
  H      -4.106700     -0.601384      5.652744
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.083107395720
  N      -3.721634     -3.451504      2.199239
  C      -3.596751     -4.468515      1.157644
  C      -3.439762     -5.852281      1.766480
  N      -4.397619     -6.027640      2.875903
  C      -5.784060     -6.218753      2.402744
  C      -6.763558     -5.752381      3.461170
  N      -6.310172     -4.475696      4.016788
  Mo     -4.383703     -4.016329      4.023218
  N      -3.419266     -5.223031      5.316767
  C      -2.938012     -6.494062      4.784181
  C      -3.969781     -7.077964      3.827120
  H      -2.762591     -7.221551      5.595527
  H      -1.966867     -6.377254      4.263324
  H      -4.854515     -7.383625      4.403159
  H      -3.586676     -7.962591      3.283984
  H      -7.754442     -5.668049      2.984570
  H      -6.865596     -6.515029      4.259641
  H      -5.913609     -5.600090      1.505286
  H      -5.966478     -7.272401      2.120447
  H      -2.707317     -4.278430      0.530912
  H      -4.467992     -4.447571      0.466830
  H      -2.430402     -5.938425      2.191763
  H      -3.562734     -6.644333      1.003244
  C      -4.355880     -1.044161      1.924223
  C      -3.291529     -2.126588      1.744532
  C      -1.964540     -1.698783      2.425197
  C      -0.876421     -2.717401      2.238783
  C      -0.666610     -3.715374      3.199850
  C       0.296294     -4.706448      3.014765
  C       1.064749     -4.722531      1.845447
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  C       6.237117     -4.267177      3.093714
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  C       3.900962     -3.917918      2.534427
  C       0.861490     -3.737233      0.868526
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  C      -8.466795     -4.413381      5.306716
  C      -7.351011     -3.627540      4.612861
  C      -7.906113     -2.588328      3.588644
  C      -8.426479     -3.199937      2.322251
  C      -7.556116     -3.413600      1.239236
  C      -7.981306     -4.069563      0.089389
  C      -9.295274     -4.551273      0.003855
  S      -9.862513     -5.397933     -1.451707
  C      -8.696104     -6.731810     -1.595069
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  C      -7.674575     -8.397964     -3.029042
  C      -6.952321     -8.902857     -1.944404
  C      -7.109610     -8.317862     -0.684962
  C      -7.981796     -7.244858     -0.502728
  C     -10.184563     -4.319184      1.060037
  C      -9.752875     -3.636574      2.198970
  C      -4.680985     -4.769638      7.411200
  C      -3.315073     -5.050015      6.772000
  C      -2.315884     -3.953774      7.179167
  C      -0.861763     -4.204230      6.857182
  C      -0.280758     -5.480847      6.906615
  C       1.075762     -5.680966      6.658530
  C       1.908362     -4.588886      6.382127
  S       3.625355     -4.753357      5.971252
  C       4.185419     -6.076997      7.013087
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  C       1.349186     -3.303564      6.338688
  C      -0.015900     -3.126457      6.557570
  H      -4.584399     -0.904136      2.988701
  H      -4.006165     -0.085117      1.512040
  H      -5.284523     -1.321347      1.406403
  H      -3.079412     -2.201308      0.661378
  H      -2.177021     -1.561557      3.497033
  H      -1.656689     -0.727355      2.006635
  H      -1.263505     -3.711112      4.109250
  H       0.465582     -5.461635      3.784342
  H       4.793002     -7.173723      2.034830
  H       6.967640     -6.285430      2.824364
  H       7.191632     -3.879173      3.451360
  H       5.209620     -2.373864      3.258735
  H       3.041080     -3.252063      2.461123
  H       1.462043     -3.752213     -0.042255
  H      -0.241563     -1.973478      0.310545
  H      -9.138508     -3.716222      5.827940
  H      -8.047642     -5.103814      6.052165
  H      -9.073375     -4.995976      4.600197
  H      -6.857976     -3.029827      5.395779
  H      -7.079454     -1.902907      3.344612
  H      -8.692670     -2.000473      4.088876
  H      -6.522559     -3.070121      1.314300
  H      -7.291099     -4.226595     -0.741168
  H      -9.079021     -6.906168     -3.717231
  H      -7.556905     -8.841047     -4.019572
  H      -6.270875     -9.743584     -2.080787
  H      -6.555844     -8.705239      0.172742
  H      -8.107280     -6.802713      0.486408
  H     -11.209146     -4.687918      0.990776
  H     -10.454541     -3.464773      3.018144
  H      -5.401741     -5.548878      7.126579
  H      -5.070644     -3.797860      7.074540
  H      -4.602938     -4.748596      8.509254
  H      -2.961164     -6.009547      7.192098
  H      -2.412241     -3.792248      8.268388
  H      -2.636839     -3.016394      6.698467
  H      -0.900460     -6.348987      7.137509
  H       1.491381     -6.688731      6.685660
  H       2.938666     -5.600967      8.713862
  H       3.869972     -7.416976     10.129877
  H       5.666692     -8.901178      9.245604
  H       6.513751     -8.566505      6.923366
  H       5.541757     -6.777490      5.487269
  H       1.987312     -2.443368      6.127911
  H      -0.436893     -2.119287      6.503953
  N      -4.201635     -2.434632      4.921295
  N      -4.736371     -1.405872      5.608652
  H      -5.697678     -1.141941      5.348078
  H      -4.129309     -0.585964      5.679837
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.229889145229
  N      -3.765570     -3.425122      2.199794
  C      -3.648056     -4.438651      1.153880
  C      -3.478378     -5.822921      1.757733
  N      -4.423930     -6.005817      2.876186
  C      -5.812958     -6.207070      2.415586
  C      -6.784089     -5.751904      3.484075
  N      -6.333302     -4.474364      4.038964
  Mo     -4.410763     -3.997875      4.027388
  N      -3.433497     -5.204409      5.312357
  C      -2.946702     -6.469931      4.771366
  C      -3.981526     -7.057082      3.819916
  H      -2.761500     -7.199697      5.578497
  H      -1.979864     -6.344934      4.244863
  H      -4.859506     -7.369060      4.402774
  H      -3.598521     -7.938229      3.271313
  H      -7.780167     -5.673861      3.016464
  H      -6.873173     -6.517368      4.281444
  H      -5.956419     -5.588749      1.519960
  H      -5.990884     -7.261607      2.133466
  H      -2.766386     -4.244194      0.517868
  H      -4.527259     -4.419305      0.473193
  H      -2.464364     -5.904374      2.172858
  H      -3.604119     -6.614244      0.994209
  C      -4.383289     -1.013655      1.940174
  C      -3.327845     -2.102703      1.749212
  C      -1.992690     -1.692845      2.425844
  C      -0.919119     -2.729212      2.241466
  C      -0.706353     -3.712920      3.216549
  C       0.238596     -4.720702      3.034522
  C       0.985561     -4.771480      1.853537
  S       2.160249     -6.086124      1.606867
  C       3.685361     -5.376112      2.181864
  C       4.800575     -6.230126      2.209121
  C       6.038163     -5.749699      2.631668
  C       6.181882     -4.420270      3.040752
  C       5.072418     -3.574758      3.008843
  C       3.829032     -4.041336      2.578765
  C       0.781746     -3.799840      0.862774
  C      -0.154861     -2.785647      1.065449
  C      -8.491904     -4.416438      5.326297
  C      -7.376064     -3.628107      4.635546
  C      -7.929155     -2.590881      3.608797
  C      -8.423821     -3.211381      2.338092
  C      -7.533318     -3.413703      1.269969
  C      -7.930133     -4.079352      0.116760
  C      -9.234703     -4.581714      0.013279
  S      -9.757658     -5.450267     -1.444903
  C      -8.523908     -6.723853     -1.567163
  C      -8.367413     -7.352637     -2.812147
  C      -7.451854     -8.394696     -2.957520
  C      -6.670400     -8.808247     -1.875003
  C      -6.822139     -8.173929     -0.638995
  C      -7.747841     -7.143530     -0.476711
  C     -10.144461     -4.360328      1.053862
  C      -9.741504     -3.667702      2.196949
  C      -4.687166     -4.774343      7.416596
  C      -3.323072     -5.040703      6.767747
  C      -2.329626     -3.939005      7.176196
  C      -0.872613     -4.176941      6.852720
  C      -0.279605     -5.447962      6.899743
  C       1.079726     -5.635562      6.653538
  C       1.901722     -4.534981      6.380784
  S       3.622399     -4.673589      5.977708
  C       4.178111     -6.029807      6.978650
  C       3.672563     -6.269371      8.265161
  C       4.192435     -7.310335      9.031057
  C       5.232493     -8.104963      8.534997
  C       5.741975     -7.858476      7.259004
  C       5.210780     -6.832247      6.473700
  C       1.331842     -3.253768      6.345984
  C      -0.034919     -3.090356      6.562032
  H      -4.606575     -0.877201      3.006002
  H      -4.027969     -0.055126      1.531498
  H      -5.315811     -1.281493      1.423933
  H      -3.121761     -2.171982      0.664553
  H      -2.200677     -1.548511      3.497541
  H      -1.671434     -0.727455      2.003424
  H      -1.287544     -3.684819      4.134076
  H       0.408292     -5.463635      3.815399
  H       4.691111     -7.273149      1.904437
  H       6.895859     -6.424996      2.653312
  H       7.149839     -4.050463      3.380881
  H       5.167615     -2.534011      3.324438
  H       2.970613     -3.369835      2.561432
  H       1.364978     -3.842258     -0.058299
  H      -0.302466     -2.028820      0.290653
  H      -9.167515     -3.719875      5.843306
  H      -8.073834     -5.104523      6.074318
  H      -9.094444     -5.001987      4.618779
  H      -6.885750     -3.029163      5.419108
  H      -7.106557     -1.897053      3.375079
  H      -8.727003     -2.011295      4.100543
  H      -6.506504     -3.053557      1.360402
  H      -7.224409     -4.229172     -0.701970
  H      -8.957007     -7.015708     -3.666826
  H      -7.338355     -8.875714     -3.930646
  H      -5.947667     -9.616243     -1.995181
  H      -6.221940     -8.489274      0.216853
  H      -7.866423     -6.660841      0.495073
  H     -11.161473     -4.746286      0.969501
  H     -10.457621     -3.505199      3.005381
  H      -5.403348     -5.557238      7.130837
  H      -5.085901     -3.803145      7.089344
  H      -4.602553     -4.760452      8.514269
  H      -2.960668     -5.999817      7.181204
  H      -2.425727     -3.777507      8.265367
  H      -2.657790     -3.003546      6.696369
  H      -0.891750     -6.321642      7.129759
  H       1.505042     -6.639395      6.679939
  H       2.871975     -5.639190      8.654744
  H       3.792148     -7.495710     10.029530
  H       5.639531     -8.913504      9.143906
  H       6.548442     -8.478051      6.862629
  H       5.586503     -6.649197      5.466134
  H       1.962662     -2.385850      6.145812
  H      -0.463221     -2.085940      6.515373
  N      -4.229201     -2.418468      4.929842
  N      -4.762982     -1.385960      5.613856
  H      -5.725902     -1.124356      5.356852
  H      -4.156095     -0.565286      5.680758
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.229170500352
  N      -3.650021     -3.494809      2.161698
  C      -3.484767     -4.526968      1.138901
  C      -3.313688     -5.898443      1.768208
  N      -4.294232     -6.071560      2.857248
  C      -5.662279     -6.286940      2.350772
  C      -6.689020     -5.816862      3.370397
  N      -6.266184     -4.522758      3.934632
  Mo     -4.344574     -4.045681      3.982094
  N      -3.395964     -5.227104      5.310337
  C      -2.879321     -6.494610      4.805156
  C      -3.874858     -7.104327      3.829977
  H      -2.711979     -7.210248      5.628694
  H      -1.897268     -6.366148      4.307499
  H      -4.769422     -7.418380      4.386497
  H      -3.463998     -7.988125      3.305665
  H      -7.662216     -5.761670      2.846473
  H      -6.803615     -6.574863      4.171584
  H      -5.769604     -5.682449      1.442784
  H      -5.817460     -7.346229      2.079745
  H      -2.587245     -4.327752      0.527058
  H      -4.341752     -4.533839      0.430482
  H      -2.312733     -5.962679      2.217403
  H      -3.406713     -6.702211      1.012633
  C      -4.305272     -1.104960      1.819388
  C      -3.218739     -2.171326      1.690624
  C      -1.917716     -1.705053      2.390307
  C      -0.810995     -2.706190      2.262217
  C      -0.602639     -3.660607      3.265575
  C       0.393154     -4.629434      3.140135
  C       1.186838     -4.670125      1.984888
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  C       3.905434     -5.100153      2.373705
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  C       6.251218     -5.317648      2.945058
  C       6.322496     -3.945477      3.213645
  C       5.180315     -3.159359      3.055488
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  C       0.976890     -3.735032      0.963030
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  C      -7.296092     -3.639364      4.519339
  C      -7.838360     -2.568135      3.514742
  C      -8.406239     -3.131762      2.249803
  C      -7.576509     -3.369308      1.143453
  C      -8.061137     -4.005120      0.005929
  C      -9.398934     -4.435495     -0.042718
  S     -10.052407     -5.280323     -1.461184
  C      -9.043857     -6.739705     -1.618706
  C      -9.011211     -7.344882     -2.885574
  C      -8.291688     -8.523010     -3.083072
  C      -7.585503     -9.105906     -2.029422
  C      -7.616610     -8.503024     -0.769730
  C      -8.345218     -7.331621     -0.551519
  C     -10.249353     -4.160888      1.032348
  C      -9.753945     -3.505900      2.159631
  C      -4.724215     -4.753504      7.360428
  C      -3.336523     -5.032635      6.766855
  C      -2.353746     -3.929501      7.183422
  C      -0.901410     -4.209274      6.898951
  C      -0.352309     -5.498743      6.979382
  C       1.001671     -5.734809      6.760105
  C       1.868429     -4.667591      6.485160
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  C       1.338681     -3.371446      6.409113
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  H      -4.566084     -0.945490      2.874600
  H      -3.963572     -0.148048      1.395289
  H      -5.213807     -1.415105      1.280623
  H      -2.979910     -2.265468      0.614448
  H      -2.161288     -1.540860      3.451616
  H      -1.609754     -0.741330      1.952786
  H      -1.226684     -3.641791      4.164125
  H       0.567568     -5.347613      3.944215
  H       5.002362     -6.967896      2.324273
  H       7.135518     -5.946946      3.065698
  H       7.260108     -3.497363      3.546157
  H       5.218567     -2.089246      3.267609
  H       3.086389     -3.101306      2.534067
  H       1.596643     -3.769627      0.065545
  H      -0.156357     -2.022100      0.317582
  H      -9.084116     -3.672425      5.738487
  H      -8.035703     -5.092864      5.960150
  H      -9.061564     -4.952729      4.510279
  H      -6.777601     -3.059900      5.300552
  H      -6.993394     -1.904183      3.274126
  H      -8.603494     -1.966547      4.031809
  H      -6.528851     -3.072731      1.192633
  H      -7.395966     -4.186655     -0.838603
  H      -9.543778     -6.881663     -3.719053
  H      -8.273572     -8.980145     -4.074198
  H      -7.015420    -10.022403     -2.188982
  H      -7.074260     -8.955566      0.062626
  H      -8.371219     -6.880698      0.447123
  H     -11.290595     -4.486159      0.993527
  H     -10.423142     -3.309485      3.000172
  H      -5.432246     -5.540991      7.065078
  H      -5.109212     -3.788931      6.996808
  H      -4.680481     -4.716395      8.459942
  H      -2.985388     -5.983175      7.209852
  H      -2.477537     -3.746346      8.266576
  H      -2.655173     -2.999648      6.676488
  H      -0.996533     -6.349800      7.208425
  H       1.387257     -6.752389      6.803882
  H       3.101885     -5.804552      8.909771
  H       4.196765     -7.614547     10.199753
  H       5.980869     -9.006042      9.151228
  H       6.646137     -8.576047      6.784283
  H       5.512544     -6.794878      5.467051
  H       2.003587     -2.532196      6.192000
  H      -0.423500     -2.140362      6.520196
  N      -4.201128     -2.469060      4.889952
  N      -4.753619     -1.456024      5.571980
  H      -5.709515     -1.196936      5.290986
  H      -4.156691     -0.634886      5.657929
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231407199572
  N      -3.698560     -3.427886      2.180637
  C      -3.555351     -4.444644      1.139535
  C      -3.389123     -5.826909      1.748338
  N      -4.356997     -6.009487      2.848300
  C      -5.737452     -6.207807      2.360588
  C      -6.737346     -5.744958      3.407164
  N      -6.292278     -4.468588      3.974548
  Mo     -4.367497     -4.002524      4.000627
  N      -3.414597     -5.209673      5.303951
  C      -2.917392     -6.474425      4.771973
  C      -3.933583     -7.060112      3.800661
  H      -2.748555     -7.205045      5.581990
  H      -1.939648     -6.349630      4.265371
  H      -4.823518     -7.371954      4.365550
  H      -3.540073     -7.940876      3.258577
  H      -7.721315     -5.664935      2.910165
  H      -6.847545     -6.510797      4.201279
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  H      -5.909206     -7.262885      2.078511
  H      -2.664191     -4.245221      0.518585
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  H      -2.383149     -5.904347      2.183635
  H      -3.498335     -6.619876      0.983699
  C      -4.337346     -1.023436      1.908775
  C      -3.265443     -2.098594      1.733337
  C      -1.948178     -1.666141      2.427861
  C      -0.855866     -2.680283      2.256467
  C      -0.640075     -3.660975      3.233316
  C       0.329660     -4.648614      3.062180
  C       1.097530     -4.677383      1.891550
  S       2.310361     -5.959627      1.666103
  C       3.812360     -5.213971      2.255332
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  C       5.142908     -3.382585      3.109083
  C       3.915980     -3.878694      2.665035
  C       0.886508     -3.710046      0.899112
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  C      -7.864666     -2.557403      3.540579
  C      -8.380240     -3.159244      2.268140
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  C      -7.929356     -4.060500      0.049618
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  C      -7.900486     -8.563368     -2.988988
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  C      -9.715690     -3.562355      2.131411
  C      -4.726951     -4.783018      7.371762
  C      -3.343495     -5.047771      6.763745
  C      -2.360249     -3.951637      7.206681
  C      -0.898711     -4.197985      6.920543
  C      -0.319693     -5.476473      6.959757
  C       1.041652     -5.672902      6.737687
  C       1.881811     -4.575542      6.502769
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  H      -4.581168     -0.894331      2.971738
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  H      -5.256864     -1.303275      1.375485
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  H      -2.173107     -1.527990      3.497065
  H      -1.636315     -0.694581      2.011750
  H      -1.235980     -3.647270      4.147127
  H       0.505300     -5.388003      3.844944
  H       4.868531     -7.084547      1.980093
  H       7.040825     -6.187040      2.763172
  H       7.227233     -3.808138      3.502866
  H       5.208546     -2.342540      3.434353
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  H       1.485909     -3.735106     -0.012267
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  H      -8.651878     -1.965604      4.034748
  H      -6.460056     -3.090867      1.286762
  H      -7.231432     -4.240590     -0.769362
  H      -9.128024     -6.941819     -3.718163
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  H      -6.670515    -10.041722     -1.998318
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  H     -11.185891     -4.581950      0.913749
  H     -10.422729     -3.364182      2.939996
  H      -5.435814     -5.563989      7.062418
  H      -5.114461     -3.810962      7.033309
  H      -4.676491     -4.771191      8.471520
  H      -2.993652     -6.009052      7.182761
  H      -2.485671     -3.797949      8.294118
  H      -2.671224     -3.011556      6.725060
  H      -0.943967     -6.349404      7.156786
  H       1.452894     -6.682785      6.746345
  H       2.985049     -5.789417      8.821273
  H       4.004645     -7.671004     10.075774
  H       5.827346     -9.026786      9.047867
  H       6.608005     -8.494021      6.738297
  H       5.546846     -6.641096      5.458058
  H       1.969358     -2.427284      6.293155
  H      -0.464790     -2.106853      6.621474
  N      -4.197012     -2.429913      4.912507
  N      -4.729265     -1.406682      5.599377
  H      -5.686707     -1.135411      5.332850
  H      -4.120016     -0.591203      5.681991
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231215427719
  N      -3.723942     -3.456117      2.205869
  C      -3.587110     -4.479158      1.170291
  C      -3.442825     -5.861978      1.786022
  N      -4.416798     -6.030143      2.883554
  C      -5.802015     -6.213185      2.398000
  C      -6.788915     -5.732458      3.449413
  N      -6.329430     -4.458292      4.002436
  Mo     -4.399448     -4.017803      4.026060
  N      -3.458363     -5.230211      5.332373
  C      -2.981950     -6.506470      4.807959
  C      -4.009000     -7.082484      3.841273
  H      -2.820480     -7.234134      5.621990
  H      -2.004094     -6.398294      4.297413
  H      -4.902929     -7.378503      4.408244
  H      -3.628555     -7.971403      3.303225
  H      -7.775298     -5.640782      2.965134
  H      -6.903417     -6.490750      4.250162
  H      -5.920296     -5.598380      1.496401
  H      -5.989527     -7.267621      2.120123
  H      -2.690313     -4.293612      0.552892
  H      -4.450127     -4.458274      0.469476
  H      -2.439848     -5.950340      2.225679
  H      -3.559327     -6.656484      1.024269
  C      -4.352728     -1.047340      1.921466
  C      -3.286978     -2.130551      1.753530
  C      -1.966658     -1.697340      2.445933
  C      -0.873605     -2.712130      2.274561
  C      -0.663235     -3.698042      3.248781
  C       0.306290     -4.686300      3.077368
  C       1.081284     -4.708567      1.911845
  S       2.302650     -5.983034      1.686119
  C       3.809671     -5.205987      2.218547
  C       4.923074     -6.047154      2.379535
  C       6.141684     -5.519270      2.801451
  C       6.269835     -4.151754      3.065205
  C       5.161441     -3.319488      2.901466
  C       3.933986     -3.836852      2.483292
  C       0.876450     -3.735343      0.923448
  C      -0.087710     -2.745755      1.112494
  C      -8.488615     -4.381067      5.277158
  C      -7.364319     -3.601408      4.590245
  C      -7.907773     -2.562074      3.559799
  C      -8.423273     -3.182107      2.295043
  C      -7.546375     -3.412288      1.220422
  C      -7.966862     -4.078804      0.074270
  C      -9.281299     -4.556466     -0.014385
  S      -9.843402     -5.425858     -1.457709
  C      -8.666304     -6.750925     -1.580803
  C      -8.557976     -7.397569     -2.821945
  C      -7.690132     -8.479268     -2.972250
  C      -6.908527     -8.914994     -1.898320
  C      -7.013452     -8.263408     -0.666466
  C      -7.891733     -7.192866     -0.499343
  C     -10.176908     -4.310377      1.034387
  C      -9.751000     -3.613982      2.167613
  C      -4.716354     -4.725453      7.416817
  C      -3.353834     -5.040031      6.786522
  C      -2.335651     -3.955401      7.177822
  C      -0.885576     -4.233330      6.859658
  C      -0.320812     -5.516608      6.933232
  C       1.030594     -5.739590      6.676912
  C       1.873383     -4.664594      6.363436
  S       3.575915     -4.858773      5.914327
  C       4.161370     -6.163642      6.962476
  C       3.745203     -6.327155      8.292013
  C       4.306273     -7.334996      9.075120
  C       5.298251     -8.171729      8.553464
  C       5.720107     -7.999443      7.233229
  C       5.148104     -7.009212      6.432945
  C       1.330486     -3.373863      6.294222
  C      -0.029365     -3.173866      6.525958
  H      -4.596054     -0.910884      2.982918
  H      -3.997303     -0.086571      1.517915
  H      -5.273985     -1.322031      1.389754
  H      -3.066692     -2.208620      0.672321
  H      -2.188276     -1.557830      3.515612
  H      -1.657324     -0.725920      2.027753
  H      -1.263224     -3.685549      4.159075
  H       0.477640     -5.430708      3.855742
  H       4.826856     -7.117412      2.183681
  H       6.998252     -6.184415      2.927506
  H       7.223898     -3.742420      3.399646
  H       5.242842     -2.251508      3.113001
  H       3.072538     -3.178285      2.375949
  H       1.484095     -3.753730      0.017431
  H      -0.235996     -1.986025      0.340490
  H      -9.161465     -3.681929      5.794164
  H      -8.077454     -5.073800      6.025127
  H      -9.091958     -4.961291      4.565559
  H      -6.871250     -3.007281      5.375431
  H      -7.077575     -1.880313      3.317087
  H      -8.695284     -1.970156      4.053150
  H      -6.511403     -3.073381      1.299549
  H      -7.271085     -4.247664     -0.749651
  H      -9.149786     -7.045401     -3.669101
  H      -7.614798     -8.974549     -3.942040
  H      -6.221324     -9.753081     -2.021642
  H      -6.411553     -8.596397      0.181977
  H      -7.974553     -6.699773      0.468589
  H     -11.202191     -4.676422      0.963064
  H     -10.457514     -3.429109      2.979883
  H      -5.450833     -5.495431      7.142264
  H      -5.087049     -3.752545      7.062686
  H      -4.641278     -4.687669      8.514666
  H      -3.017472     -5.999459      7.220540
  H      -2.429217     -3.772523      8.263906
  H      -2.640686     -3.021757      6.679683
  H      -0.948295     -6.372081      7.188193
  H       1.432521     -6.753066      6.719760
  H       2.983816     -5.665238      8.707692
  H       3.973647     -7.459421     10.107443
  H       5.737230     -8.954341      9.173934
  H       6.489320     -8.650734      6.813968
  H       5.457104     -6.887004      5.394054
  H       1.977098     -2.528952      6.049547
  H      -0.439454     -2.163800      6.449152
  N      -4.212722     -2.442716      4.932338
  N      -4.736231     -1.410490      5.622063
  H      -5.692301     -1.128678      5.357476
  H      -4.116867     -0.599982      5.709336
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231798642467
  N      -3.676903     -3.473457      2.181505
  C      -3.530776     -4.495048      1.145932
  C      -3.378622     -5.876408      1.761578
  N      -4.353674     -6.049987      2.856807
  C      -5.734678     -6.243118      2.366157
  C      -6.730690     -5.768010      3.410613
  N      -6.282493     -4.489788      3.967190
  Mo     -4.354547     -4.038013      4.000742
  N      -3.411186     -5.245039      5.310795
  C      -2.921852     -6.515885      4.786277
  C      -3.940319     -7.099318      3.815425
  H      -2.758427     -7.243343      5.600301
  H      -1.942545     -6.399554      4.280368
  H      -4.833844     -7.402785      4.379069
  H      -3.550913     -7.984963      3.278319
  H      -7.713525     -5.684583      2.918379
  H      -6.844716     -6.527602      4.210312
  H      -5.852332     -5.630148      1.463721
  H      -5.912554     -7.298972      2.089148
  H      -2.633438     -4.303232      0.531288
  H      -4.391936     -4.479800      0.442673
  H      -2.376051     -5.958414      2.203436
  H      -3.488314     -6.671634      0.999546
  C      -4.312778     -1.067596      1.897436
  C      -3.243208     -2.146691      1.729668
  C      -1.926263     -1.711812      2.424550
  C      -0.830768     -2.723160      2.251146
  C      -0.619898     -3.712552      3.220686
  C       0.352149     -4.697838      3.047028
  C       1.129538     -4.713495      1.882883
  S       2.349671     -5.988358      1.653819
  C       3.843732     -5.232161      2.249324
  C       4.966849     -6.068331      2.360979
  C       6.177296     -5.553525      2.821571
  C       6.286041     -4.205166      3.177183
  C       5.168110     -3.377626      3.061448
  C       3.950193     -3.881098      2.600975
  C       0.924959     -3.735994      0.898665
  C      -0.041746     -2.749382      1.090675
  C      -8.435761     -4.421505      5.261338
  C      -7.318148     -3.637605      4.567598
  C      -7.876918     -2.584596      3.557173
  C      -8.426938     -3.177265      2.293639
  C      -7.583026     -3.389880      1.189960
  C      -8.041615     -4.029634      0.043020
  C      -9.362694     -4.495997     -0.018676
  S      -9.976300     -5.323958     -1.465713
  C      -8.881500     -6.715689     -1.619445
  C      -8.787073     -7.316006     -2.884850
  C      -7.987960     -8.444995     -3.065059
  C      -7.261941     -8.976729     -1.995863
  C      -7.353518     -8.372996     -0.738873
  C      -8.163369     -7.254367     -0.542236
  C     -10.226415     -4.262553      1.058496
  C      -9.761760     -3.594601      2.193336
  C      -4.710609     -4.794327      7.381887
  C      -3.331979     -5.069925      6.768308
  C      -2.345340     -3.969089      7.192740
  C      -0.885355     -4.211953      6.895545
  C      -0.296136     -5.484608      6.956188
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  C       1.891238     -4.577468      6.447565
  S       3.606407     -4.728693      6.030100
  C       4.203578     -6.049226      7.052071
  C       3.766906     -6.264282      8.367799
  C       4.338683     -7.281873      9.130381
  C       5.360960     -8.077495      8.602911
  C       5.802300     -7.854327      7.296673
  C       5.220567     -6.854100      6.516184
  C       1.323894     -3.296482      6.395951
  C      -0.044342     -3.128716      6.602004
  H      -4.559395     -0.934644      2.958933
  H      -3.959560     -0.104669      1.497341
  H      -5.231845     -1.344528      1.362528
  H      -3.020520     -2.223575      0.648848
  H      -2.151084     -1.576514      3.494106
  H      -1.617931     -0.738431      2.010293
  H      -1.220099     -3.706067      4.130353
  H       0.522532     -5.446144      3.822712
  H       4.885293     -7.124616      2.095290
  H       7.041825     -6.214803      2.908171
  H       7.233094     -3.806698      3.543323
  H       5.235502     -2.324593      3.341553
  H       3.081800     -3.226401      2.527746
  H       1.532976     -3.749853     -0.007216
  H      -0.190547     -1.986684      0.321660
  H      -9.101316     -3.725272      5.791652
  H      -8.016893     -5.120227      5.999436
  H      -9.048685     -4.995654      4.553321
  H      -6.817525     -3.049762      5.353086
  H      -7.047443     -1.904320      3.308210
  H      -8.651726     -1.995218      4.073338
  H      -6.544542     -3.058418      1.245621
  H      -7.371025     -4.185038     -0.803828
  H      -9.334810     -6.889947     -3.727752
  H      -7.922486     -8.902366     -4.053973
  H      -6.628396     -9.852666     -2.141691
  H      -6.795092     -8.782015      0.105844
  H      -8.236943     -6.799598      0.446089
  H     -11.257098     -4.617136      1.008770
  H     -10.443837     -3.420266      3.028464
  H      -5.423265     -5.577198      7.086693
  H      -5.098060     -3.825558      7.033994
  H      -4.653148     -4.768770      8.481136
  H      -2.981360     -6.027946      7.194658
  H      -2.461653     -3.806922      8.279911
  H      -2.661891     -3.033871      6.705196
  H      -0.910943     -6.357544      7.182113
  H       1.485536     -6.680388      6.752914
  H       2.981481     -5.635437      8.789017
  H       3.990036     -7.446331     10.151816
  H       5.808229     -8.867898      9.207463
  H       6.595063     -8.473217      6.872224
  H       5.544840     -6.692612      5.486574
  H       1.958523     -2.433624      6.184620
  H      -0.473332     -2.125462      6.539390
  N      -4.176837     -2.463767      4.909003
  N      -4.702574     -1.436436      5.598977
  H      -5.658995     -1.157753      5.334931
  H      -4.087423     -0.624580      5.685146
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231742139010
  N      -3.698517     -3.439542      2.198537
  C      -3.556442     -4.455967      1.157726
  C      -3.407744     -5.840465      1.766445
  N      -4.384243     -6.015677      2.859977
  C      -5.764820     -6.196751      2.365091
  C      -6.762125     -5.722123      3.409738
  N      -6.306811     -4.449743      3.978218
  Mo     -4.376294     -4.010249      4.015549
  N      -3.436976     -5.227737      5.319283
  C      -2.955769     -6.499025      4.788149
  C      -3.976787     -7.071785      3.813495
  H      -2.797006     -7.231445      5.598669
  H      -1.975323     -6.386102      4.283469
  H      -4.872292     -7.374046      4.374621
  H      -3.591142     -7.956334      3.271769
  H      -7.742810     -5.628799      2.911991
  H      -6.884868     -6.487362      4.202762
  H      -5.875486     -5.575970      1.466654
  H      -5.947719     -7.249243      2.079962
  H      -2.658918     -4.263450      0.543460
  H      -4.418424     -4.434758      0.455422
  H      -2.405593     -5.927984      2.208236
  H      -3.520013     -6.631300      1.000177
  C      -4.342101     -1.034838      1.929718
  C      -3.269883     -2.109301      1.751293
  C      -1.951754     -1.673259      2.442922
  C      -0.853066     -2.677454      2.256150
  C      -0.639570     -3.679880      3.211862
  C       0.336210     -4.658808      3.023386
  C       1.112961     -4.655550      1.858181
  S       2.336548     -5.923845      1.612486
  C       3.830964     -5.166461      2.206448
  C       4.949782     -6.005629      2.336251
  C       6.160897     -5.488377      2.792864
  C       6.274542     -4.134383      3.125451
  C       5.161147     -3.303558      2.990533
  C       3.942635     -3.809493      2.534362
  C       0.903728     -3.666320      0.887034
  C      -0.065105     -2.685118      1.094516
  C      -8.475248     -4.342495      5.247534
  C      -7.338651     -3.579988      4.560481
  C      -7.868747     -2.537744      3.526416
  C      -8.381683     -3.148323      2.256969
  C      -7.499141     -3.403780      1.193687
  C      -7.921942     -4.071297      0.049181
  C      -9.246482     -4.523016     -0.049847
  S      -9.816828     -5.388667     -1.492470
  C      -8.748559     -6.808526     -1.566474
  C      -8.580319     -7.412831     -2.822463
  C      -7.797111     -8.560210     -2.947619
  C      -7.161883     -9.109446     -1.830950
  C      -7.328296     -8.504242     -0.582496
  C      -8.122004     -7.365391     -0.441309
  C     -10.147206     -4.247604      0.985987
  C      -9.716248     -3.555527      2.119309
  C      -4.736523     -4.780093      7.391092
  C      -3.358829     -5.063378      6.778638
  C      -2.360859     -3.979556      7.218000
  C      -0.906148     -4.237822      6.913083
  C      -0.339951     -5.522242      6.937308
  C       1.015412     -5.730634      6.691928
  C       1.862861     -4.640802      6.448709
  S       3.573867     -4.813500      6.017776
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  H      -4.584929     -0.910010      2.993326
  H      -3.993759     -0.068122      1.534589
  H      -5.262622     -1.311960      1.396689
  H      -3.051779     -2.180471      0.669111
  H      -2.172229     -1.547741      3.514606
  H      -1.649715     -0.695253      2.034880
  H      -1.240529     -3.688978      4.123032
  H       0.509795     -5.417969      3.787701
  H       4.864260     -7.066159      2.089231
  H       7.022029     -6.152085      2.894245
  H       7.221869     -3.734092      3.489108
  H       5.232571     -2.246152      3.252519
  H       3.077811     -3.151773      2.445406
  H       1.510618     -3.665815     -0.019756
  H      -0.217750     -1.912486      0.336158
  H      -9.139713     -3.632455      5.760497
  H      -8.074839     -5.037218      5.999654
  H      -9.085080     -4.917737      4.537671
  H      -6.841158     -2.986956      5.344360
  H      -7.029281     -1.864984      3.291205
  H      -8.655751     -1.938488      4.012273
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  H      -7.220885     -4.261487     -0.764946
  H      -9.057606     -6.974735     -3.701416
  H      -7.673019     -9.019259     -3.930134
  H      -6.540764    -10.000381     -1.933304
  H      -6.841437     -8.927317      0.298680
  H      -8.254373     -6.909656      0.541374
  H     -11.179665     -4.592104      0.907883
  H     -10.426325     -3.351749      2.923838
  H      -5.456204     -5.553110      7.086716
  H      -5.113425     -3.804396      7.050764
  H      -4.682151     -4.765076      8.490670
  H      -3.018463     -6.028929      7.196508
  H      -2.472965     -3.835783      8.308252
  H      -2.666914     -3.032556      6.747274
  H      -0.970530     -6.390216      7.138233
  H       1.417690     -6.744091      6.691202
  H       3.012025     -5.734069      8.794233
  H       4.030779     -7.570633     10.111271
  H       5.800932     -9.010625      9.104235
  H       6.529724     -8.603602      6.751999
  H       5.470379     -6.794444      5.412043
  H       1.967589     -2.492775      6.242435
  H      -0.458904     -2.150315      6.611084
  N      -4.194434     -2.437227      4.924729
  N      -4.717374     -1.413043      5.619202
  H      -5.672651     -1.131017      5.355746
  H      -4.100466     -0.603561      5.708906
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231935967384
  N      -3.688777     -3.468925      2.217033
  C      -3.546007     -4.488072      1.179290
  C      -3.407373     -5.872257      1.791900
  N      -4.388423     -6.040633      2.882292
  C      -5.768165     -6.218430      2.383070
  C      -6.765630     -5.738963      3.423244
  N      -6.308806     -4.466693      3.987402
  Mo     -4.377294     -4.031008      4.032668
  N      -3.441548     -5.246270      5.340104
  C      -2.966370     -6.522696      4.815224
  C      -3.988270     -7.095048      3.840958
  H      -2.811262     -7.251878      5.629206
  H      -1.985149     -6.416104      4.310606
  H      -4.886335     -7.391353      4.401140
  H      -3.605125     -7.983400      3.303721
  H      -7.745534     -5.643879      2.925754
  H      -6.892341     -6.500656      4.219047
  H      -5.874739     -5.599013      1.483228
  H      -5.954140     -7.270864      2.098996
  H      -2.644107     -4.301188      0.569614
  H      -4.403839     -4.464358      0.472021
  H      -2.407272     -5.963771      2.237323
  H      -3.520529     -6.664182      1.026961
  C      -4.319156     -1.059645      1.941576
  C      -3.253750     -2.141888      1.767428
  C      -1.932924     -1.711654      2.458406
  C      -0.837271     -2.719702      2.269368
  C      -0.632658     -3.730275      3.218343
  C       0.341239     -4.710652      3.028896
  C       1.125067     -4.701280      1.868975
  S       2.348608     -5.969592      1.621450
  C       3.842689     -5.213653      2.218782
  C       4.956426     -6.057139      2.363509
  C       6.167212     -5.541974      2.823053
  C       6.285800     -4.185903      3.144555
  C       5.177559     -3.350830      2.995173
  C       3.959492     -3.854571      2.535255
  C       0.924175     -3.704472      0.903558
  C      -0.042710     -2.721474      1.112342
  C      -8.476514     -4.378961      5.255985
  C      -7.344584     -3.605815      4.573562
  C      -7.879509     -2.557921      3.547027
  C      -8.399760     -3.158416      2.274844
  C      -7.526076     -3.391769      1.198644
  C      -7.956285     -4.041763      0.046384
  C      -9.278806     -4.498415     -0.048013
  S      -9.859387     -5.336178     -1.503247
  C      -8.778963     -6.743712     -1.612125
  C      -8.616160     -7.327414     -2.878470
  C      -7.823791     -8.465780     -3.026835
  C      -7.173226     -9.024883     -1.923650
  C      -7.333818     -8.439159     -0.665110
  C      -8.137311     -7.310537     -0.501458
  C     -10.170799     -4.246254      1.001656
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  C      -4.728883     -4.782709      7.417075
  C      -3.355648     -5.070802      6.797104
  C      -2.355492     -3.980651      7.216014
  C      -0.904453     -4.234131      6.888269
  C      -0.327991     -5.513495      6.929206
  C       1.023952     -5.717510      6.662046
  C       1.857202     -4.627471      6.376109
  S       3.561232     -4.799582      5.919140
  C       4.180232     -6.087950      6.969944
  C       3.761598     -6.269244      8.296645
  C       4.346912     -7.264096      9.079017
  C       5.365579     -8.069918      8.560581
  C       5.790546     -7.879127      7.243723
  C       5.195861     -6.901833      6.444414
  C       1.302285     -3.340216      6.342718
  C      -0.059453     -3.158500      6.579826
  H      -4.559998     -0.927767      3.004500
  H      -3.964298     -0.097514      1.541110
  H      -5.241959     -1.332276      1.410964
  H      -3.035205     -2.216628      0.685556
  H      -2.152238     -1.585723      3.530303
  H      -1.627851     -0.734403      2.051008
  H      -1.240144     -3.743239      4.123586
  H       0.508311     -5.476317      3.788001
  H       4.866722     -7.119441      2.125867
  H       7.024230     -6.209047      2.936038
  H       7.232794     -3.787502      3.510936
  H       5.252439     -2.291459      3.248130
  H       3.099222     -3.193096      2.433625
  H       1.536661     -3.699281      0.000591
  H      -0.188389     -1.942752      0.358948
  H      -9.144707     -3.675914      5.773718
  H      -8.072303     -5.076583      6.003297
  H      -9.083362     -4.952695      4.542308
  H      -6.850662     -3.016063      5.361966
  H      -7.042672     -1.881829      3.312109
  H      -8.664022     -1.963034      4.042102
  H      -6.486238     -3.070066      1.280999
  H      -7.262611     -4.213534     -0.778338
  H      -9.105276     -6.881035     -3.746560
  H      -7.704030     -8.909540     -4.016861
  H      -6.544593     -9.908151     -2.044480
  H      -6.835241     -8.869232      0.206172
  H      -8.265459     -6.869341      0.487399
  H     -11.202208     -4.594361      0.926646
  H     -10.437775     -3.381995      2.955668
  H      -5.450167     -5.558893      7.125118
  H      -5.109004     -3.810325      7.070922
  H      -4.666295     -4.757555      8.516058
  H      -3.010803     -6.031780      7.221603
  H      -2.451716     -3.830707      8.306905
  H      -2.672005     -3.037858      6.743785
  H      -0.948055     -6.380753      7.162998
  H       1.435241     -6.727487      6.678645
  H       2.978398     -5.633318      8.710900
  H       4.011250     -7.402444     10.108666
  H       5.823445     -8.842301      9.180341
  H       6.581259     -8.505426      6.826339
  H       5.509140     -6.765418      5.407390
  H       1.941371     -2.483242      6.121629
  H      -0.479422     -2.150669      6.530746
  N      -4.193178     -2.455807      4.938243
  N      -4.716246     -1.430217      5.634146
  H      -5.672653     -1.149249      5.372543
  H      -4.099431     -0.619497      5.720823
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.231832284044
  N      -3.669579     -3.491080      2.191767
  C      -3.522188     -4.512349      1.156532
  C      -3.378820     -5.894634      1.772441
  N      -4.360689     -6.065211      2.862385
  C      -5.741741     -6.248690      2.366006
  C      -6.736656     -5.765673      3.409218
  N      -6.282745     -4.488599      3.964430
  Mo     -4.351019     -4.056561      4.008608
  N      -3.419510     -5.270806      5.321055
  C      -2.938494     -6.544930      4.796728
  C      -3.958002     -7.118737      3.820842
  H      -2.784942     -7.274957      5.610489
  H      -1.955728     -6.436827      4.295668
  H      -4.855867     -7.416819      4.380344
  H      -3.572525     -8.005993      3.283575
  H      -7.719483     -5.674266      2.918610
  H      -6.857375     -6.523956      4.209303
  H      -5.853162     -5.634698      1.463379
  H      -5.925312     -7.303224      2.087825
  H      -2.620940     -4.323841      0.546394
  H      -4.379963     -4.493333      0.449147
  H      -2.378990     -5.980613      2.219704
  H      -3.487818     -6.688886      1.009321
  C      -4.307799     -1.082383      1.913816
  C      -3.240018     -2.162283      1.739835
  C      -1.919265     -1.724229      2.426320
  C      -0.819997     -2.728310      2.238882
  C      -0.606406     -3.729311      3.195286
  C       0.368168     -4.708840      3.008199
  C       1.145444     -4.708759      1.844567
  S       2.363858     -5.983043      1.599656
  C       3.861266     -5.240515      2.205614
  C       4.965469     -6.094481      2.360353
  C       6.177394     -5.590617      2.829353
  C       6.306546     -4.235634      3.149975
  C       5.207512     -3.389968      2.991078
  C       3.988289     -3.882559      2.522600
  C       0.937888     -3.719677      0.872464
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  C      -8.430819     -4.426660      5.266336
  C      -7.318113     -3.639912      4.567833
  C      -7.881097     -2.588743      3.558425
  C      -8.438905     -3.182246      2.298134
  C      -7.602843     -3.388569      1.186839
  C      -8.068946     -4.022205      0.039396
  C      -9.389496     -4.489305     -0.015407
  S     -10.010354     -5.306424     -1.466010
  C      -8.899784     -6.683675     -1.634325
  C      -8.809607     -7.286312     -2.898840
  C      -7.995994     -8.404427     -3.082806
  C      -7.251592     -8.921951     -2.019073
  C      -7.338760     -8.315300     -0.763011
  C      -8.162963     -7.208013     -0.563328
  C     -10.245045     -4.264795      1.070397
  C      -9.773375     -3.602623      2.205689
  C      -4.718201     -4.811704      7.387762
  C      -3.339524     -5.095237      6.778290
  C      -2.350442     -3.996907      7.203900
  C      -0.890566     -4.233924      6.901179
  C      -0.296219     -5.505342      6.946010
  C       1.064439     -5.686577      6.704601
  C       1.885681     -4.581580      6.441326
  S       3.598870     -4.728581      6.012403
  C       4.203854     -6.019047      7.067374
  C       3.765948     -6.202804      8.386992
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  C       5.810847     -7.809856      7.360155
  C       5.226914     -6.831098      6.554425
  C       1.312396     -3.303302      6.403153
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  H      -4.551733     -0.954125      2.976414
  H      -3.953205     -0.118407      1.517676
  H      -5.228853     -1.353835      1.380189
  H      -3.023380     -2.239757      0.657771
  H      -2.136717     -1.596397      3.498290
  H      -1.619851     -0.747055      2.014840
  H      -1.205987     -3.738034      4.105548
  H       0.539833     -5.467377      3.772499
  H       4.867385     -7.156201      2.123948
  H       7.027046     -6.265849      2.949565
  H       7.254172     -3.845828      3.523788
  H       5.290689     -2.331365      3.244646
  H       3.134047     -3.213852      2.416590
  H       1.544778     -3.720995     -0.034278
  H      -0.183091     -1.965883      0.318405
  H      -9.094776     -3.732270      5.800968
  H      -8.006583     -5.125195      6.001561
  H      -9.046245     -5.001529      4.560982
  H      -6.818607     -3.050034      5.352571
  H      -7.052973     -1.909247      3.303168
  H      -8.652099     -1.997650      4.078464
  H      -6.564822     -3.054781      1.236007
  H      -7.406118     -4.173094     -0.814525
  H      -9.372196     -6.871234     -3.737318
  H      -7.933560     -8.864297     -4.070758
  H      -6.606629     -9.788858     -2.168657
  H      -6.765818     -8.712312      0.077809
  H      -8.232800     -6.748512      0.422533
  H     -11.275627     -4.620311      1.026132
  H     -10.449865     -3.433584      3.046465
  H      -5.433432     -5.592604      7.093537
  H      -5.100856     -3.842839      7.034561
  H      -4.663719     -4.781743      8.487010
  H      -2.993697     -6.054522      7.205867
  H      -2.463144     -3.842225      8.292541
  H      -2.668571     -3.059349      6.722116
  H      -0.906718     -6.383210      7.163604
  H       1.492006     -6.690308      6.722542
  H       2.976371     -5.567885      8.790996
  H       3.990346     -7.338238     10.200390
  H       5.816465     -8.776453      9.295219
  H       6.607742     -8.434864      6.952751
  H       5.554452     -6.691374      5.522427
  H       1.941945     -2.435881      6.196523
  H      -0.490095     -2.142567      6.564642
  N      -4.168193     -2.481951      4.915296
  N      -4.687057     -1.454261      5.610218
  H      -5.645702     -1.174975      5.355379
  H      -4.070726     -0.642652      5.691359
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.232030967306
  N      -3.677918     -3.468520      2.206413
  C      -3.529740     -4.485141      1.166954
  C      -3.388722     -5.869869      1.777552
  N      -4.373237     -6.044152      2.864250
  C      -5.752291     -6.223102      2.362459
  C      -6.749879     -5.746250      3.405042
  N      -6.295691     -4.473626      3.970523
  Mo     -4.364535     -4.039659      4.019433
  N      -3.436044     -5.260531      5.327870
  C      -2.956854     -6.533980      4.799863
  C      -3.974689     -7.102348      3.819213
  H      -2.806259     -7.267149      5.611304
  H      -1.972821     -6.425672      4.301222
  H      -4.874383     -7.401661      4.375095
  H      -3.588960     -7.987911      3.279313
  H      -7.731144     -5.651283      2.910646
  H      -6.873945     -6.509815      4.199513
  H      -5.859548     -5.603154      1.463167
  H      -5.936330     -7.275465      2.076963
  H      -2.626955     -4.295100      0.559557
  H      -4.386111     -4.462295      0.457901
  H      -2.389960     -5.958254      2.226753
  H      -3.496361     -6.660909      1.010881
  C      -4.314251     -1.059414      1.937104
  C      -3.246549     -2.138932      1.760921
  C      -1.926378     -1.706403      2.452809
  C      -0.828639     -2.712595      2.264263
  C      -0.619009     -3.719419      3.216500
  C       0.353683     -4.700255      3.025711
  C       1.132499     -4.695820      1.862847
  S       2.349445     -5.970432      1.613419
  C       3.849267     -5.224035      2.208629
  C       4.958111     -6.074130      2.351244
  C       6.172940     -5.566162      2.808183
  C       6.300167     -4.211072      3.129775
  C       5.196413     -3.369400      2.983302
  C       3.974628     -3.865809      2.525561
  C       0.928674     -3.701572      0.895404
  C      -0.037854     -2.717966      1.104460
  C      -8.455260     -4.403208      5.254700
  C      -7.332635     -3.621377      4.566621
  C      -7.880002     -2.570932      3.549206
  C      -8.414660     -3.166568      2.280545
  C      -7.554586     -3.387221      1.190762
  C      -7.997860     -4.028315      0.038590
  C      -9.319845     -4.488703     -0.042360
  S      -9.912840     -5.316921     -1.498491
  C      -8.834834     -6.725731     -1.617725
  C      -8.696322     -7.320968     -2.881560
  C      -7.906017     -8.460130     -3.034519
  C      -7.233689     -9.008668     -1.939057
  C      -7.369892     -8.411279     -0.683108
  C      -8.170857     -7.281620     -0.514821
  C     -10.198670     -4.249423      1.021308
  C      -9.748723     -3.581612      2.162018
  C      -4.727426     -4.799986      7.400042
  C      -3.351828     -5.087743      6.785373
  C      -2.354950     -3.996629      7.210168
  C      -0.899760     -4.242858      6.894222
  C      -0.318454     -5.520693      6.921210
  C       1.037667     -5.714099      6.665825
  C       1.868841     -4.615373      6.407345
  S       3.577743     -4.775921      5.963826
  C       4.193876     -6.060682      7.020449
  C       3.762028     -6.245571      8.342239
  C       4.344953     -7.237468      9.129990
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  C       5.811749     -7.842550      7.309724
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  C       1.308789     -3.330544      6.388102
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  H      -4.560234     -0.934959      2.999726
  H      -3.958554     -0.094158      1.545058
  H      -5.234402     -1.328945      1.400413
  H      -3.027559     -2.211200      0.678935
  H      -2.146058     -1.581702      3.524715
  H      -1.623683     -0.728418      2.045585
  H      -1.221404     -3.730628      4.125493
  H       0.523002     -5.463431      3.786114
  H       4.861531     -7.135946      2.114434
  H       7.026283     -6.238330      2.918989
  H       7.250061     -3.818301      3.494698
  H       5.278138     -2.310703      3.236922
  H       3.117512     -3.199660      2.426938
  H       1.537130     -3.699691     -0.010292
  H      -0.186764     -1.942119      0.348764
  H      -9.122200     -3.705767      5.781538
  H      -8.041074     -5.102302      5.995115
  H      -9.065504     -4.976669      4.543712
  H      -6.837480     -3.032008      5.354629
  H      -7.046745     -1.893033      3.306986
  H      -8.659265     -1.978562      4.055440
  H      -6.515296     -3.061291      1.261903
  H      -7.315809     -4.190784     -0.797670
  H      -9.202524     -6.883049     -3.744112
  H      -7.805126     -8.912922     -4.022560
  H      -6.607016     -9.892752     -2.063927
  H      -6.854160     -8.832735      0.182375
  H      -8.279573     -6.830194      0.471608
  H     -11.229911     -4.600003      0.956580
  H     -10.442793     -3.402946      2.986262
  H      -5.447106     -5.576573      7.105205
  H      -5.106643     -3.828087      7.051580
  H      -4.669445     -4.774307      8.499235
  H      -3.008704     -6.049448      7.209732
  H      -2.458436     -3.847029      8.300445
  H      -2.670902     -3.054669      6.735706
  H      -0.936903     -6.394253      7.134191
  H       1.454141     -6.722389      6.669771
  H       2.970535     -5.614893      8.748644
  H       3.999065     -7.378316     10.155901
  H       5.829344     -8.807563      9.245603
  H       6.610551     -8.463683      6.900136
  H       5.543745     -6.727335      5.471760
  H       1.946235     -2.467539      6.187010
  H      -0.480171     -2.152233      6.575883
  N      -4.182286     -2.466473      4.928507
  N      -4.702780     -1.439255      5.622173
  H      -5.660983     -1.160504      5.365174
  H      -4.086701     -0.627797      5.704230
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.232033114939
  N      -3.678802     -3.483100      2.230752
  C      -3.534028     -4.501381      1.192755
  C      -3.401492     -5.886163      1.804921
  N      -4.388083     -6.052154      2.890393
  C      -5.765764     -6.223115      2.383136
  C      -6.766045     -5.741575      3.418298
  N      -6.306703     -4.472103      3.987120
  Mo     -4.373547     -4.044839      4.044121
  N      -3.445349     -5.264379      5.352780
  C      -2.975851     -6.543332      4.828752
  C      -3.996674     -7.109358      3.849501
  H      -2.829261     -7.273966      5.643094
  H      -1.991563     -6.442906      4.328826
  H      -4.898439     -7.402171      4.405507
  H      -3.615273     -7.998847      3.312933
  H      -7.743193     -5.640144      2.917173
  H      -6.901126     -6.504194      4.211856
  H      -5.864518     -5.600955      1.484235
  H      -5.954417     -7.273981      2.095036
  H      -2.628945     -4.316429      0.587195
  H      -4.388875     -4.474953      0.481990
  H      -2.403575     -5.980425      2.254598
  H      -3.513376     -6.677269      1.038950
  C      -4.304913     -1.071231      1.959123
  C      -3.243502     -2.156539      1.780747
  C      -1.918343     -1.730812      2.466034
  C      -0.824735     -2.738163      2.262228
  C      -0.622366     -3.763538      3.195459
  C       0.349055     -4.743370      2.990713
  C       1.133560     -4.717834      1.831346
  S       2.353301     -5.986182      1.564095
  C       3.851557     -5.242949      2.167810
  C       4.954686     -6.097614      2.326387
  C       6.167729     -5.592789      2.791542
  C       6.299063     -4.236110      3.105089
  C       5.200929     -3.390051      2.943073
  C       3.980817     -3.883509      2.477773
  C       0.934755     -3.705733      0.881445
  C      -0.030157     -2.724125      1.105326
  C      -8.474056     -4.389200      5.259426
  C      -7.343806     -3.614475      4.576044
  C      -7.879793     -2.564692      3.552366
  C      -8.408128     -3.162363      2.282131
  C      -7.541116     -3.391259      1.199596
  C      -7.978642     -4.035183      0.046885
  C      -9.302214     -4.489837     -0.042112
  S      -9.889645     -5.316125     -1.501506
  C      -8.797174     -6.712788     -1.629991
  C      -8.626134     -7.278607     -2.903226
  C      -7.822924     -8.407737     -3.063760
  C      -7.169726     -8.974814     -1.966197
  C      -7.338744     -8.407019     -0.700454
  C      -8.153360     -7.288292     -0.525048
  C     -10.187464     -4.243207      1.014446
  C      -9.742876     -3.572894      2.155754
  C      -4.737872     -4.808564      7.427036
  C      -3.362288     -5.091358      6.809843
  C      -2.368305     -3.997406      7.233455
  C      -0.916464     -4.238498      6.901149
  C      -0.331005     -5.514018      6.931586
  C       1.021706     -5.705587      6.660054
  C       1.846459     -4.607095      6.382315
  S       3.550319     -4.769579      5.919861
  C       4.179952     -6.036498      6.991088
  C       3.759216     -6.200038      8.319455
  C       4.349418     -7.178326      9.118697
  C       5.374755     -7.985304      8.615269
  C       5.802151     -7.811575      7.296841
  C       5.203196     -6.850491      6.481171
  C       1.282125     -3.324159      6.357337
  C      -0.080616     -3.154351      6.597957
  H      -4.542386     -0.939477      3.022725
  H      -3.947266     -0.110245      1.558499
  H      -5.230347     -1.339438      1.430745
  H      -3.029262     -2.230949      0.697926
  H      -2.131197     -1.611719      3.540062
  H      -1.615509     -0.751149      2.062933
  H      -1.229583     -3.788515      4.100113
  H       0.515078     -5.521215      3.738236
  H       4.854564     -7.160587      2.096186
  H       7.016604     -6.268450      2.914798
  H       7.247629     -3.845906      3.476215
  H       5.285051     -2.330292      3.191423
  H       3.127673     -3.213841      2.368752
  H       1.546717     -3.688112     -0.021735
  H      -0.174422     -1.933719      0.363931
  H      -9.140963     -3.686775      5.779676
  H      -8.068034     -5.087739      6.004882
  H      -9.082709     -4.962086      4.546605
  H      -6.850665     -3.025272      5.365576
  H      -7.041973     -1.891125      3.313713
  H      -8.659761     -1.967094      4.051439
  H      -6.500757     -3.069867      1.276704
  H      -7.290865     -4.203424     -0.783519
  H      -9.117011     -6.825583     -3.766837
  H      -7.696289     -8.837645     -4.059044
  H      -6.532565     -9.850517     -2.097082
  H      -6.838822     -8.843289      0.166958
  H      -8.289191     -6.860552      0.468784
  H     -11.219572     -4.590160      0.943647
  H     -10.441990     -3.388894      2.974547
  H      -5.455497     -5.587349      7.132953
  H      -5.120765     -3.837601      7.079887
  H      -4.678336     -4.783254      8.526205
  H      -3.014878     -6.051717      7.233812
  H      -2.463496     -3.856554      8.325640
  H      -2.690701     -3.053303      6.768044
  H      -0.944982     -6.387133      7.159422
  H       1.441153     -6.712159      6.666403
  H       2.970456     -5.563230      8.721531
  H       4.012272     -7.302751     10.149650
  H       5.835961     -8.745111      9.247973
  H       6.598404     -8.438609      6.891274
  H       5.519142     -6.726592      5.443445
  H       1.914099     -2.461246      6.139104
  H      -0.508578     -2.149554      6.556023
  N      -4.187102     -2.469279      4.948704
  N      -4.707035     -1.444443      5.648391
  H      -5.666265     -1.166133      5.394204
  H      -4.091518     -0.631990      5.728706
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.232036063092
  N      -3.663416     -3.467032      2.230172
  C      -3.509238     -4.474809      1.183360
  C      -3.378362     -5.863974      1.784836
  N      -4.375918     -6.043601      2.858062
  C      -5.749517     -6.207014      2.337662
  C      -6.752608     -5.738597      3.376572
  N      -6.295592     -4.477488      3.964960
  Mo     -4.363977     -4.051300      4.032595
  N      -3.455945     -5.292577      5.336756
  C      -2.985222     -6.566956      4.803636
  C      -3.996754     -7.115389      3.805498
  H      -2.854578     -7.309065      5.610731
  H      -1.993312     -6.466917      4.318962
  H      -4.905105     -7.413178      4.347747
  H      -3.611858     -7.998333      3.260813
  H      -7.728933     -5.628540      2.876237
  H      -6.890063     -6.513308      4.158040
  H      -5.841638     -5.574384      1.445121
  H      -5.937614     -7.253783      2.035150
  H      -2.600050     -4.284103      0.585768
  H      -4.359563     -4.442901      0.467274
  H      -2.384981     -5.957228      2.244756
  H      -3.479266     -6.649289      1.011337
  C      -4.297899     -1.056495      1.975518
  C      -3.231716     -2.136191      1.795231
  C      -1.909672     -1.714252      2.492417
  C      -0.813955     -2.720119      2.284566
  C      -0.607910     -3.752611      3.211914
  C       0.360885     -4.732440      2.994877
  C       1.142029     -4.698829      1.833454
  S       2.358363     -5.967474      1.551884
  C       3.857427     -5.239136      2.172115
  C       4.953370     -6.102242      2.333636
  C       6.166175     -5.608497      2.811281
  C       6.304317     -4.254890      3.134562
  C       5.212772     -3.400488      2.970882
  C       3.993080     -3.882814      2.493415
  C       0.942194     -3.678648      0.892744
  C      -0.021872     -2.698617      1.126191
  C      -8.464200     -4.416426      5.238884
  C      -7.336369     -3.631151      4.563737
  C      -7.871552     -2.571949      3.550415
  C      -8.401884     -3.157050      2.275860
  C      -7.532369     -3.379338      1.194278
  C      -7.968200     -4.011815      0.035489
  C      -9.294635     -4.456947     -0.063128
  S      -9.873457     -5.265279     -1.536621
  C      -8.834305     -6.705720     -1.616508
  C      -8.622696     -7.278597     -2.880362
  C      -7.857484     -8.438496     -3.001553
  C      -7.283263     -9.030697     -1.873399
  C      -7.493369     -8.456447     -0.616715
  C      -8.270570     -7.305955     -0.481491
  C     -10.182298     -4.216997      0.992628
  C      -9.737826     -3.561709      2.142840
  C      -4.737702     -4.836901      7.413901
  C      -3.364238     -5.123891      6.793898
  C      -2.367625     -4.032942      7.217579
  C      -0.915571     -4.268557      6.882445
  C      -0.334167     -5.546375      6.867633
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  C       1.845372     -4.624601      6.352279
  S       3.547461     -4.785931      5.880793
  C       4.188996     -6.021129      6.982384
  C       3.753284     -6.171662      8.307421
  C       4.350846     -7.125651      9.130110
  C       5.397461     -7.921589      8.653603
  C       5.839603     -7.760330      7.338358
  C       5.234690     -6.823105      6.499821
  C       1.284965     -3.340538      6.371117
  C      -0.077596     -3.176022      6.617808
  H      -4.551286     -0.941127      3.037276
  H      -3.936327     -0.088872      1.594876
  H      -5.215200     -1.318181      1.429260
  H      -3.010837     -2.200017      0.712970
  H      -2.126970     -1.605420      3.566569
  H      -1.607199     -0.730699      2.098751
  H      -1.208764     -3.782167      4.121343
  H       0.529516     -5.515966      3.735726
  H       4.847765     -7.163133      2.096606
  H       7.009676     -6.290636      2.935971
  H       7.252630     -3.873349      3.515282
  H       5.301728     -2.343289      3.228262
  H       3.144078     -3.207539      2.385463
  H       1.551841     -3.654061     -0.011859
  H      -0.167728     -1.903064      0.390652
  H      -9.132706     -3.720981      5.766327
  H      -8.055526     -5.121186      5.976951
  H      -9.071479     -4.984008      4.520559
  H      -6.847020     -3.047261      5.359835
  H      -7.031398     -1.899993      3.315523
  H      -8.648316     -1.975026      4.055445
  H      -6.491129     -3.061859      1.277350
  H      -7.279443     -4.176443     -0.794772
  H      -9.051306     -6.807349     -3.767085
  H      -7.697925     -8.873539     -3.989881
  H      -6.675677     -9.931099     -1.973829
  H      -7.056660     -8.911908      0.274613
  H      -8.441453     -6.872210      0.504687
  H     -11.216133     -4.557074      0.913958
  H     -10.438159     -3.383202      2.961777
  H      -5.457576     -5.614020      7.120907
  H      -5.118513     -3.865459      7.065918
  H      -4.676799     -4.810858      8.512959
  H      -3.019032     -6.086323      7.215300
  H      -2.458204     -3.895080      8.310551
  H      -2.691903     -3.087820      6.755347
  H      -0.951064     -6.425274      7.062138
  H       1.436361     -6.737419      6.557556
  H       2.947130     -5.544104      8.688776
  H       4.001933     -7.239553     10.158377
  H       5.863419     -8.663187      9.304174
  H       6.652536     -8.378789      6.953264
  H       5.563125     -6.708635      5.464934
  H       1.919347     -2.472527      6.182514
  H      -0.503679     -2.169565      6.610799
  N      -4.178197     -2.482175      4.947717
  N      -4.693249     -1.453629      5.642168
  H      -5.653688     -1.175597      5.392254
  H      -4.076093     -0.642548      5.719414
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.232132768119
  N      -3.664655     -3.489594      2.243658
  C      -3.511751     -4.502901      1.201595
  C      -3.385301     -5.890211      1.808973
  N      -4.384244     -6.062936      2.882453
  C      -5.758441     -6.227371      2.362429
  C      -6.762831     -5.749995      3.397335
  N      -6.303484     -4.485464      3.977639
  Mo     -4.370681     -4.064896      4.047318
  N      -3.466542     -5.300902      5.359045
  C      -2.995459     -6.577702      4.832325
  C      -4.006646     -7.130104      3.835733
  H      -2.866093     -7.316058      5.642984
  H      -2.002900     -6.480305      4.348286
  H      -4.915741     -7.424407      4.378694
  H      -3.622185     -8.016022      3.295567
  H      -7.738792     -5.641600      2.895010
  H      -6.902779     -6.518929      4.184051
  H      -5.849339     -5.600593      1.465873
  H      -5.947542     -7.275934      2.066715
  H      -2.601278     -4.316941      0.604472
  H      -4.360813     -4.471620      0.484128
  H      -2.392545     -5.984388      2.270067
  H      -3.487589     -6.678429      1.038601
  C      -4.285782     -1.074743      1.983374
  C      -3.225866     -2.161016      1.804375
  C      -1.900928     -1.741732      2.497656
  C      -0.808507     -2.750941      2.292151
  C      -0.605170     -3.778914      3.224022
  C       0.360725     -4.762071      3.011726
  C       1.139536     -4.738960      1.848893
  S       2.345721     -6.018474      1.572725
  C       3.858665     -5.286952      2.154274
  C       4.953914     -6.152403      2.308204
  C       6.178626     -5.656415      2.751898
  C       6.329224     -4.298129      3.049042
  C       5.238570     -3.441233      2.892123
  C       4.007383     -3.925680      2.447245
  C       0.941938     -3.723704      0.902360
  C      -0.017527     -2.737991      1.132587
  C      -8.472680     -4.418002      5.245988
  C      -7.342205     -3.635009      4.572737
  C      -7.875051     -2.573257      3.559811
  C      -8.405623     -3.153451      2.282435
  C      -7.538841     -3.365936      1.195856
  C      -7.976699     -3.992547      0.033813
  C      -9.300810     -4.444522     -0.061287
  S      -9.886187     -5.250343     -1.533756
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  C      -8.648364     -7.240359     -2.922200
  C      -7.866861     -8.385890     -3.073316
  C      -7.239536     -8.967146     -1.968240
  C      -7.412692     -8.396866     -0.704214
  C      -8.205814     -7.261318     -0.538556
  C     -10.185515     -4.213213      0.999011
  C      -9.740331     -3.561391      2.150774
  C      -4.758066     -4.844830      7.430742
  C      -3.380970     -5.126778      6.816158
  C      -2.391377     -4.028991      7.239035
  C      -0.937629     -4.255099      6.904216
  C      -0.345024     -5.528176      6.895903
  C       1.008937     -5.702321      6.618153
  C       1.825833     -4.589847      6.372055
  S       3.529570     -4.735755      5.900325
  C       4.187401     -5.967203      6.996294
  C       3.757112     -6.127119      8.322034
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  C       5.423256     -7.858202      8.657872
  C       5.859547     -7.687671      7.341850
  C       5.240835     -6.755350      6.507928
  C       1.254433     -3.310706      6.387305
  C      -0.109114     -3.156847      6.634497
  H      -4.535720     -0.954228      3.045368
  H      -3.920172     -0.110367      1.598308
  H      -5.205700     -1.333227      1.440768
  H      -3.007095     -2.229359      0.721993
  H      -2.116488     -1.628265      3.571672
  H      -1.595312     -0.760710      2.100062
  H      -1.207229     -3.803877      4.133130
  H       0.525547     -5.542886      3.755050
  H       4.838841     -7.216628      2.091390
  H       7.021338     -6.340410      2.871366
  H       7.286776     -3.914638      3.403750
  H       5.337986     -2.379917      3.127764
  H       3.160524     -3.247672      2.341253
  H       1.549391     -3.707267     -0.003885
  H      -0.161941     -1.946060      0.392859
  H      -9.140714     -3.721546      5.772685
  H      -8.066490     -5.123842      5.984445
  H      -9.079802     -4.984154      4.526407
  H      -6.852300     -3.052862      5.369717
  H      -7.034670     -1.900814      3.327360
  H      -8.651799     -1.977497      4.066191
  H      -6.498561     -3.045110      1.277425
  H      -7.290618     -4.149799     -0.800120
  H      -9.118683     -6.777006     -3.791729
  H      -7.736665     -8.817798     -4.067292
  H      -6.619170     -9.855832     -2.092116
  H      -6.933342     -8.843855      0.169255
  H      -8.345228     -6.830432      0.453084
  H     -11.218162     -4.557285      0.922467
  H     -10.438923     -3.389614      2.972630
  H      -5.473490     -5.625939      7.137403
  H      -5.142173     -3.876100      7.078776
  H      -4.701037     -4.815485      8.529900
  H      -3.032460     -6.086096      7.241658
  H      -2.483736     -3.889873      8.331705
  H      -2.721796     -3.086853      6.775196
  H      -0.953852     -6.411375      7.096137
  H       1.436216     -6.705802      6.592862
  H       2.944455     -5.510551      8.707618
  H       4.023732     -7.198210     10.168750
  H       5.900151     -8.596058      9.304745
  H       6.678746     -8.295070      6.952447
  H       5.564579     -6.633957      5.472007
  H       1.881261     -2.437951      6.195552
  H      -0.543735     -2.154128      6.623797
  N      -4.184789     -2.493697      4.958984
  N      -4.701362     -1.464036      5.652065
  H      -5.660297     -1.184668      5.397847
  H      -4.083453     -0.653469      5.731231
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.232169369192
  N      -3.652780     -3.499140      2.267913
  C      -3.496635     -4.514898      1.228574
  C      -3.379384     -5.901769      1.838825
  N      -4.386047     -6.068737      2.905847
  C      -5.756697     -6.229426      2.375555
  C      -6.768424     -5.747751      3.400329
  N      -6.308733     -4.484912      3.983808
  Mo     -4.375449     -4.068051      4.067729
  N      -3.480994     -5.302993      5.386767
  C      -3.012229     -6.583389      4.866707
  C      -4.018628     -7.134605      3.864427
  H      -2.891887     -7.319645      5.680590
  H      -2.015912     -6.491676      4.389216
  H      -4.932406     -7.424543      4.401871
  H      -3.633627     -8.023163      3.329000
  H      -7.739106     -5.635552      2.888919
  H      -6.919369     -6.515199      4.186406
  H      -5.838176     -5.603136      1.477826
  H      -5.946493     -7.277743      2.079036
  H      -2.581447     -4.333117      0.637469
  H      -4.340689     -4.481335      0.505481
  H      -2.389921     -5.999121      2.306264
  H      -3.479610     -6.690737      1.068963
  C      -4.253088     -1.078173      2.004852
  C      -3.202586     -2.173969      1.828333
  C      -1.874700     -1.765349      2.522023
  C      -0.788937     -2.780624      2.312554
  C      -0.597699     -3.816874      3.236867
  C       0.362946     -4.804294      3.022568
  C       1.148232     -4.777938      1.864457
  S       2.347205     -6.064066      1.587608
  C       3.871580     -5.330963      2.136792
  C       4.965235     -6.199646      2.284640
  C       6.198837     -5.704307      2.703643
  C       6.360140     -4.343155      2.981830
  C       5.271029     -3.483182      2.831332
  C       4.030907     -3.967183      2.411406
  C       0.961409     -3.755250      0.923592
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  C      -7.349486     -3.632227      4.572491
  C      -7.877940     -2.572545      3.555042
  C      -8.408398     -3.155109      2.278371
  C      -7.540546     -3.374440      1.193927
  C      -7.979116     -4.001548      0.032171
  C      -9.304528     -4.449467     -0.063648
  S      -9.892074     -5.256046     -1.535047
  C      -8.813964     -6.664142     -1.670455
  C      -8.641899     -7.221238     -2.947340
  C      -7.848302     -8.356429     -3.113141
  C      -7.205740     -8.938444     -2.017303
  C      -7.376227     -8.380006     -0.747669
  C      -8.181611     -7.255423     -0.567331
  C     -10.189882     -4.212387      0.994847
  C      -9.744349     -3.558643      2.145459
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  C      -3.406637     -5.127955      6.844463
  C      -2.426198     -4.024654      7.274513
  C      -0.971685     -4.235710      6.933388
  C      -0.367810     -5.503565      6.915538
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  C       1.791036     -4.542990      6.382509
  S       3.492559     -4.670965      5.896655
  C       4.167883     -5.911666      6.971650
  C       3.732795     -6.104453      8.291509
  C       4.356638     -7.058094      9.094986
  C       5.428416     -7.810828      8.604260
  C       5.868859     -7.607575      7.294351
  C       5.238017     -6.670952      6.474398
  C       1.208699     -3.269169      6.409038
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  H      -4.501120     -0.951332      3.066428
  H      -3.879305     -0.118587      1.615700
  H      -5.175419     -1.330473      1.463569
  H      -2.983226     -2.244199      0.746172
  H      -2.089473     -1.652882      3.596304
  H      -1.562297     -0.785408      2.126993
  H      -1.205752     -3.844064      4.141489
  H       0.518509     -5.591635      3.760459
  H       4.841937     -7.265797      2.082212
  H       7.040083     -6.390770      2.818764
  H       7.324768     -3.960046      3.317202
  H       5.378368     -2.419694      3.053217
  H       3.185431     -3.286653      2.312062
  H       1.572933     -3.736778      0.020142
  H      -0.128011     -1.966197      0.422149
  H      -9.152846     -3.713233      5.765643
  H      -8.080022     -5.115070      5.987284
  H      -9.087537     -4.980797      4.524831
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  H      -8.653574     -1.972939      4.058552
  H      -6.498863     -3.058912      1.276999
  H      -7.292035     -4.163213     -0.800044
  H      -9.124053     -6.756821     -3.809762
  H      -7.720554     -8.779308     -4.111288
  H      -6.575693     -9.818577     -2.152749
  H      -6.885038     -8.827669      0.118843
  H      -8.318938     -6.833992      0.428469
  H     -11.223530     -4.553254      0.917546
  H     -10.443860     -3.381798      2.965427
  H      -5.499321     -5.637975      7.149476
  H      -5.175698     -3.886566      7.097287
  H      -4.740684     -4.827138      8.549495
  H      -3.055408     -6.085211      7.272247
  H      -2.517943     -3.895094      8.368400
  H      -2.764941     -3.081826      6.818586
  H      -0.968293     -6.392821      7.114250
  H       1.422184     -6.663765      6.594606
  H       2.906778     -5.509706      8.683084
  H       4.008747     -7.205839     10.119251
  H       5.915054     -8.551898      9.240098
  H       6.701300     -8.192525      6.898716
  H       5.565582     -6.523895      5.442830
  H       1.826278     -2.389964      6.216879
  H      -0.598078     -2.129864      6.662499
  N      -4.191954     -2.496292      4.978850
  N      -4.713259     -1.467633      5.671254
  H      -5.670613     -1.188747      5.410820
  H      -4.096456     -0.656465      5.752562
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.232267215773
  N      -3.655163     -3.519957      2.313295
  C      -3.495429     -4.540811      1.278969
  C      -3.385001     -5.925451      1.895373
  N      -4.399081     -6.084211      2.956096
  C      -5.764860     -6.244685      2.413811
  C      -6.785954     -5.757823      3.423589
  N      -6.327067     -4.496502      4.009280
  Mo     -4.394259     -4.078328      4.111099
  N      -3.508737     -5.308248      5.440249
  C      -3.042775     -6.593712      4.930419
  C      -4.042865     -7.146456      3.922838
  H      -2.932823     -7.325764      5.749581
  H      -2.042400     -6.509513      4.460272
  H      -4.961797     -7.430633      4.454563
  H      -3.656823     -8.038999      3.394906
  H      -7.749323     -5.642060      2.899994
  H      -6.951239     -6.522078      4.209869
  H      -5.835990     -5.621541      1.513077
  H      -5.953486     -7.293837      2.118905
  H      -2.576698     -4.363669      0.692281
  H      -4.335583     -4.507924      0.551527
  H      -2.398515     -6.023069      2.369057
  H      -3.482239     -6.717584      1.128448
  C      -4.229940     -1.093345      2.046583
  C      -3.191978     -2.200824      1.869473
  C      -1.857818     -1.807963      2.558161
  C      -0.783545     -2.832808      2.336172
  C      -0.600579     -3.878780      3.249558
  C       0.349814     -4.873883      3.024882
  C       1.131734     -4.846213      1.864579
  S       2.311880     -6.146197      1.571899
  C       3.856561     -5.426503      2.081181
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  C       6.195176     -5.823645      2.582693
  C       6.376644     -4.465060      2.861360
  C       5.291606     -3.594858      2.744435
  C       4.035944     -4.065819      2.357375
  C       0.951382     -3.814081      0.932424
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  C      -8.515403     -4.419748      5.245787
  C      -7.372880     -3.642088      4.587028
  C      -7.887120     -2.578258      3.566287
  C      -8.398452     -3.154832      2.278860
  C      -7.515414     -3.360831      1.204017
  C      -7.936123     -3.979137      0.030968
  C      -9.257755     -4.433163     -0.085599
  S      -9.822597     -5.227418     -1.572593
  C      -8.721233     -6.616125     -1.717299
  C      -8.521125     -7.147751     -3.000764
  C      -7.709505     -8.269181     -3.173533
  C      -7.076247     -8.861463     -2.077691
  C      -7.274585     -8.327867     -0.801342
  C      -8.098689     -7.218235     -0.614613
  C     -10.157854     -4.209808      0.963270
  C      -9.730835     -3.562640      2.124751
  C      -4.832718     -4.872770      7.497156
  C      -3.443954     -5.131079      6.897581
  C      -2.479024     -4.015617      7.330819
  C      -1.024665     -4.202844      6.975953
  C      -0.401929     -5.461008      6.949281
  C       0.950168     -5.600367      6.644467
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  H      -4.471384     -0.957293      3.108458
  H      -3.847491     -0.140394      1.649711
  H      -5.157344     -1.338623      1.510723
  H      -2.976019     -2.274159      0.786840
  H      -2.066837     -1.698068      3.633839
  H      -1.536797     -0.829419      2.166561
  H      -1.206413     -3.905621      4.154001
  H       0.499501     -5.668930      3.756403
  H       4.807124     -7.369829      1.992657
  H       7.032797     -6.518270      2.672387
  H       7.353805     -4.092137      3.170906
  H       5.414165     -2.533459      2.968387
  H       3.193671     -3.377537      2.288222
  H       1.557415     -3.795951      0.025277
  H      -0.120906     -2.009639      0.450041
  H      -9.189882     -3.719115      5.758722
  H      -8.122592     -5.123054      5.993867
  H      -9.113198     -4.988175      4.520354
  H      -6.892805     -3.061268      5.390944
  H      -7.041474     -1.907643      3.348094
  H      -8.669512     -1.980982      4.061931
  H      -6.476480     -3.040639      1.303396
  H      -7.237816     -4.129064     -0.794096
  H      -8.995318     -6.674288     -3.862643
  H      -7.559986     -8.672686     -4.176646
  H      -6.431988     -9.730409     -2.218367
  H      -6.791222     -8.783725      0.065344
  H      -8.258457     -6.816167      0.385913
  H     -11.188555     -4.555508      0.869506
  H     -10.442066     -3.395610      2.936664
  H      -5.532787     -5.663620      7.193124
  H      -5.227116     -3.908916      7.142626
  H      -4.789329     -4.844980      8.596969
  H      -3.083048     -6.083421      7.328257
  H      -2.566435     -3.895795      8.426100
  H      -2.833239     -3.074517      6.883778
  H      -0.987199     -6.358949      7.154473
  H       1.401311     -6.592492      6.601230
  H       2.939778     -5.382365      8.676241
  H       4.084598     -7.074087     10.087609
  H       5.950729     -8.436275      9.151609
  H       6.654090     -8.101269      6.780711
  H       5.474773     -6.438554      5.351849
  H       1.733859     -2.313237      6.221835
  H      -0.686796     -2.090713      6.704535
  N      -4.215199     -2.505314      5.020960
  N      -4.741000     -1.477200      5.711925
  H      -5.697318     -1.199937      5.446697
  H      -4.125997     -0.664905      5.793129
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.232562927081
  N      -3.656645     -3.537948      2.372341
  C      -3.486940     -4.566471      1.345332
  C      -3.381635     -5.947621      1.970746
  N      -4.408012     -6.098270      3.020660
  C      -5.766439     -6.264655      2.461214
  C      -6.803311     -5.772103      3.450024
  N      -6.350618     -4.511109      4.039013
  Mo     -4.420429     -4.087099      4.163893
  N      -3.552329     -5.308596      5.512184
  C      -3.083406     -6.598927      5.018687
  C      -4.067894     -7.155433      3.998604
  H      -2.991161     -7.325880      5.844802
  H      -2.075143     -6.522204      4.564986
  H      -4.995215     -7.434324      4.518449
  H      -3.676331     -8.051917      3.481675
  H      -7.755424     -5.653647      2.908459
  H      -6.987271     -6.532184      4.236210
  H      -5.825854     -5.648715      1.554781
  H      -5.949097     -7.316593      2.171457
  H      -2.564393     -4.392599      0.764485
  H      -4.322221     -4.537875      0.612513
  H      -2.400049     -6.041030      2.455560
  H      -3.469768     -6.745065      1.208371
  C      -4.195838     -1.104116      2.109587
  C      -3.174045     -2.225668      1.928795
  C      -1.835822     -1.854407      2.618013
  C      -0.774516     -2.888060      2.380579
  C      -0.597040     -3.941597      3.283493
  C       0.340152     -4.946432      3.044326
  C       1.113290     -4.920027      1.877903
  S       2.264180     -6.240497      1.562101
  C       3.837895     -5.553314      2.025414
  C       4.918688     -6.450538      2.060250
  C       6.190389     -6.000247      2.410364
  C       6.403378     -4.655288      2.730479
  C       5.326563     -3.767940      2.694426
  C       4.048346     -4.207729      2.347058
  C       0.936935     -3.878484      0.954885
  C       0.009445     -2.870407      1.215983
  C      -8.558988     -4.429632      5.240397
  C      -7.404789     -3.654475      4.599159
  C      -7.900736     -2.587233      3.572182
  C      -8.380550     -3.158410      2.269630
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  C      -9.178953     -4.420550     -0.124537
  S      -9.704455     -5.202296     -1.632541
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  C      -7.507251     -8.188243     -3.224063
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  C      -7.969048     -7.173692     -0.662444
  C     -10.101956     -4.219297      0.908389
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  C      -4.903882     -4.893429      7.555209
  C      -3.504686     -5.128207      6.969116
  C      -2.566956     -3.993487      7.409726
  C      -1.110790     -4.145337      7.046011
  C      -0.458184     -5.387453      7.015876
  C       0.892595     -5.494123      6.692656
  C       1.641590     -4.342753      6.415255
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  H      -4.432665     -0.961164      3.171630
  H      -3.800452     -0.158003      1.709204
  H      -5.127415     -1.337007      1.575543
  H      -2.959359     -2.298780      0.845946
  H      -2.041786     -1.752943      3.695064
  H      -1.503388     -0.875703      2.236325
  H      -1.192950     -3.963898      4.193089
  H       0.485483     -5.748019      3.770613
  H       4.755910     -7.503832      1.821966
  H       7.020750     -6.708691      2.437889
  H       7.398726     -4.306486      3.008635
  H       5.473136     -2.717940      2.954716
  H       3.212239     -3.508197      2.352130
  H       1.530668     -3.863343      0.039575
  H      -0.118229     -2.059127      0.494392
  H      -9.241051     -3.726218      5.739649
  H      -8.179578     -5.130768      5.997388
  H      -9.146241     -5.000731      4.508535
  H      -6.937229     -3.075889      5.411732
  H      -7.052797     -1.912464      3.376147
  H      -8.695211     -1.995528      4.054737
  H      -6.441343     -3.010323      1.334000
  H      -7.150473     -4.082898     -0.791595
  H      -8.798817     -6.602328     -3.923439
  H      -7.329521     -8.577740     -4.228080
  H      -6.230742     -9.642542     -2.256643
  H      -6.654187     -8.727267      0.029371
  H      -8.157828     -6.784974      0.338621
  H     -11.126278     -4.576626      0.790742
  H     -10.434924     -3.426280      2.883063
  H      -5.587892     -5.695672      7.244595
  H      -5.309942     -3.936382      7.194666
  H      -4.872578     -4.863134      8.655358
  H      -3.129273     -6.072241      7.405786
  H      -2.655571     -3.882455      8.505693
  H      -2.941471     -3.057922      6.968767
  H      -1.019372     -6.297686      7.233881
  H       1.367988     -6.474059      6.643110
  H       3.054363     -5.178059      8.677352
  H       4.264496     -6.898875     10.003486
  H       5.992197     -8.330082      8.920538
  H       6.490802     -8.042432      6.492598
  H       5.242537     -6.353652      5.153794
  H       1.584795     -2.191231      6.230122
  H      -0.828822     -2.025507      6.765740
  N      -4.255711     -2.514910      5.076974
  N      -4.791103     -1.487112      5.759166
  H      -5.743519     -1.211594      5.480485
  H      -4.178978     -0.674206      5.843962
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.232801439420
  N      -3.658583     -3.544104      2.422109
  C      -3.474930     -4.581241      1.403210
  C      -3.370011     -5.958093      2.038819
  N      -4.409128     -6.104059      3.077261
  C      -5.760186     -6.283798      2.502748
  C      -6.813378     -5.788758      3.473107
  N      -6.372011     -4.526164      4.064463
  Mo     -4.446931     -4.088225      4.205144
  N      -3.597332     -5.299250      5.575768
  C      -3.120089     -6.592716      5.100917
  C      -4.083851     -7.155587      4.066015
  H      -3.046904     -7.314641      5.933765
  H      -2.102983     -6.520658      4.667621
  H      -5.019689     -7.431899      4.571788
  H      -3.683414     -8.054663      3.560722
  H      -7.754839     -5.670943      2.915322
  H      -7.011566     -6.545501      4.259093
  H      -5.812798     -5.677920      1.589244
  H      -5.932512     -7.340128      2.221442
  H      -2.549954     -4.407929      0.827226
  H      -4.306249     -4.560521      0.666124
  H      -2.393538     -6.042234      2.535888
  H      -3.444973     -6.762099      1.282127
  C      -4.162816     -1.103959      2.170197
  C      -3.156082     -2.237694      1.983576
  C      -1.817397     -1.888556      2.680274
  C      -0.765853     -2.927530      2.429428
  C      -0.589003     -3.984649      3.325518
  C       0.335897     -4.997731      3.071880
  C       1.098299     -4.974190      1.898548
  S       2.217953     -6.315988      1.563391
  C       3.816593     -5.673427      2.004186
  C       4.883979     -6.585568      1.934916
  C       6.175001     -6.178968      2.267146
  C       6.421231     -4.862213      2.670585
  C       5.357445     -3.961228      2.739829
  C       4.059731     -4.358855      2.415580
  C       0.922821     -3.925895      0.982275
  C       0.007210     -2.911272      1.257290
  C      -8.597505     -4.445870      5.235224
  C      -7.436035     -3.669898      4.607872
  C      -7.920149     -2.601897      3.575028
  C      -8.365719     -3.170451      2.258432
  C      -7.436259     -3.325667      1.214765
  C      -7.794921     -3.928191      0.013270
  C      -9.095987     -4.420929     -0.163038
  S      -9.576145     -5.193573     -1.690750
  C      -8.416842     -6.533926     -1.813506
  C      -8.145608     -7.037902     -3.094286
  C      -7.294992     -8.133397     -3.246969
  C      -6.692215     -8.722777     -2.131721
  C      -6.960003     -8.212579     -0.858023
  C      -7.824514     -7.131785     -0.693102
  C     -10.041858     -4.248904      0.853811
  C      -9.680019     -3.609607      2.042689
  C      -4.977879     -4.901438      7.601638
  C      -3.567648     -5.113840      7.032124
  C      -2.659117     -3.959115      7.478866
  C      -1.199831     -4.078580      7.114898
  C      -0.517265     -5.303866      7.094059
  C       0.832662     -5.380364      6.757843
  C       1.545009     -4.214969      6.447571
  S       3.192475     -4.241428      5.800621
  C       4.001395     -5.529660      6.713593
  C       3.898804     -5.644023      8.107673
  C       4.621563     -6.631970      8.773332
  C       5.462432     -7.496381      8.062568
  C       5.568511     -7.372652      6.676118
  C       4.833426     -6.399542      5.994898
  C       0.886188     -2.980346      6.478818
  C      -0.468114     -2.923610      6.802924
  H      -4.399022     -0.958516      3.232227
  H      -3.753722     -0.162865      1.771976
  H      -5.096033     -1.322709      1.633127
  H      -2.939600     -2.306844      0.900919
  H      -2.025226     -1.800018      3.758027
  H      -1.473571     -0.908012      2.313505
  H      -1.168701     -3.999800      4.244600
  H       0.480109     -5.802514      3.795441
  H       4.695881     -7.616348      1.627266
  H       6.994225     -6.898795      2.213245
  H       7.432315     -4.545979      2.930419
  H       5.529496     -2.935220      3.070659
  H       3.233613     -3.654495      2.519708
  H       1.501383     -3.915163      0.057219
  H      -0.121380     -2.097109      0.539125
  H      -9.288335     -3.741231      5.720977
  H      -8.227285     -5.141977      6.001362
  H      -9.174069     -5.023557      4.500089
  H      -6.981632     -3.091271      5.427368
  H      -7.074053     -1.918634      3.400428
  H      -8.729161     -2.020212      4.044855
  H      -6.412989     -2.972968      1.361900
  H      -7.064004     -4.034141     -0.790476
  H      -8.593521     -6.563401     -3.969480
  H      -7.091048     -8.518021     -4.247840
  H      -6.017932     -9.571304     -2.255197
  H      -6.500639     -8.666036      0.023267
  H      -8.040203     -6.746689      0.304496
  H     -11.056483     -4.625391      0.713395
  H     -10.427366     -3.479171      2.828592
  H      -5.645143     -5.715453      7.285336
  H      -5.394378     -3.952275      7.231268
  H      -4.960982     -4.865740      8.701922
  H      -3.177972     -6.048033      7.477674
  H      -2.754123     -3.849364      8.574234
  H      -3.050999     -3.032344      7.035799
  H      -1.053939     -6.223651      7.332623
  H       1.332685     -6.347699      6.711959
  H       3.259320     -4.952692      8.657640
  H       4.539287     -6.721479      9.858207
  H       6.028868     -8.263280      8.593028
  H       6.217529     -8.047559      6.114681
  H       4.894122     -6.314392      4.908844
  H       1.429331     -2.069937      6.217015
  H      -0.973785     -1.954783      6.808554
  N      -4.303473     -2.519030      5.125214
  N      -4.851136     -1.491111      5.792464
  H      -5.798161     -1.218416      5.496226
  H      -4.243105     -0.677653      5.882138
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.232513749773
  N      -3.635569     -3.512469      2.507165
  C      -3.459471     -4.527149      1.474076
  C      -3.400347     -5.914747      2.089836
  N      -4.457464     -6.060844      3.105345
  C      -5.802467     -6.199075      2.504257
  C      -6.857419     -5.702092      3.471215
  N      -6.399773     -4.456539      4.091376
  Mo     -4.467725     -4.062963      4.270517
  N      -3.663893     -5.304838      5.634073
  C      -3.195037     -6.601851      5.141969
  C      -4.158787     -7.134382      4.082406
  H      -3.139948     -7.337440      5.961157
  H      -2.167775     -6.532895      4.722541
  H      -5.105242     -7.407684      4.569937
  H      -3.763880     -8.029759      3.566094
  H      -7.796344     -5.556788      2.899887
  H      -7.079427     -6.470645      4.238678
  H      -5.829097     -5.572763      1.602416
  H      -5.994238     -7.243292      2.198210
  H      -2.517919     -4.363838      0.918790
  H      -4.274788     -4.474319      0.719587
  H      -2.437948     -6.030044      2.606314
  H      -3.479371     -6.702619      1.316433
  C      -4.081890     -1.046786      2.255547
  C      -3.098125     -2.209312      2.094822
  C      -1.751424     -1.902636      2.824227
  C      -0.716819     -2.973068      2.568417
  C      -0.569038     -4.069982      3.439507
  C       0.327535     -5.100844      3.151127
  C       1.086402     -5.060625      1.979032
  S       2.171238     -6.407082      1.560015
  C       3.770130     -5.750321      1.953843
  C       4.869966     -6.605786      1.765641
  C       6.158691     -6.154273      2.042268
  C       6.371070     -4.851032      2.508793
  C       5.276565     -4.008218      2.698930
  C       3.978023     -4.449184      2.426410
  C       0.951444     -3.977725      1.100129
  C       0.065372     -2.943815      1.401197
  C      -8.652022     -4.372603      5.201887
  C      -7.466119     -3.601352      4.617641
  C      -7.892511     -2.535453      3.564816
  C      -8.277899     -3.129839      2.246047
  C      -7.291337     -3.328672      1.263695
  C      -7.581710     -3.964869      0.063122
  C      -8.876318     -4.448709     -0.171633
  S      -9.283264     -5.275355     -1.692777
  C      -8.155336     -6.656389     -1.749835
  C      -7.857282     -7.185826     -3.016796
  C      -7.026975     -8.300734     -3.134083
  C      -6.468349     -8.892227     -2.000360
  C      -6.758934     -8.364902     -0.740316
  C      -7.604178     -7.260947     -0.606567
  C      -9.878478     -4.230476      0.784368
  C      -9.579942     -3.562524      1.971723
  C      -5.080118     -4.927745      7.656525
  C      -3.664255     -5.120020      7.095264
  C      -2.772889     -3.945029      7.535492
  C      -1.319409     -4.034877      7.154589
  C      -0.600430     -5.241811      7.150597
  C       0.743448     -5.294331      6.781739
  C       1.417897     -4.115768      6.422583
  S       3.057519     -4.090811      5.738855
  C       3.877566     -5.461757      6.516300
  C       3.750220     -5.718646      7.891032
  C       4.459929     -6.771821      8.468132
  C       5.315468     -7.558148      7.689247
  C       5.449698     -7.295178      6.325028
  C       4.724463     -6.259649      5.731655
  C       0.721681     -2.896643      6.456806
  C      -0.627863     -2.869673      6.804732
  H      -4.340111     -0.900841      3.308794
  H      -3.639213     -0.113827      1.871015
  H      -5.008558     -1.237416      1.695048
  H      -2.863558     -2.274700      1.015126
  H      -1.973661     -1.820381      3.900767
  H      -1.377558     -0.925753      2.475174
  H      -1.168653     -4.087644      4.355019
  H       0.447489     -5.937147      3.829375
  H       4.709447     -7.625098      1.405098
  H       7.004516     -6.828105      1.896391
  H       7.380885     -4.503055      2.727784
  H       5.423320     -2.995332      3.078287
  H       3.128276     -3.792939      2.611269
  H       1.543831     -3.953913      0.184216
  H      -0.034569     -2.103389      0.709280
  H      -9.354695     -3.670328      5.671313
  H      -8.309501     -5.077202      5.973477
  H      -9.204442     -4.939033      4.438877
  H      -7.031599     -3.030267      5.455226
  H      -7.031495     -1.867425      3.417579
  H      -8.715490     -1.935087      3.986571
  H      -6.275584     -2.990624      1.461613
  H      -6.802165     -4.105588     -0.686449
  H      -8.270597     -6.713457     -3.909956
  H      -6.803487     -8.700184     -4.125013
  H      -5.809432     -9.755875     -2.099079
  H      -6.332334     -8.818434      0.155807
  H      -7.832161     -6.866478      0.380479
  H     -10.887437     -4.599844      0.597238
  H     -10.368984     -3.401577      2.709199
  H      -5.734310     -5.752583      7.339391
  H      -5.509871     -3.987172      7.285948
  H      -5.067497     -4.892069      8.756936
  H      -3.271416     -6.049731      7.542632
  H      -2.867082     -3.826401      8.630551
  H      -3.188834     -3.031625      7.084303
  H      -1.102589     -6.172376      7.423507
  H       1.271471     -6.252618      6.765477
  H       3.091982     -5.092759      8.498723
  H       4.354294     -6.972564      9.536038
  H       5.873626     -8.375209      8.148931
  H       6.111527     -7.909893      5.711702
  H       4.810805     -6.068717      4.657657
  H       1.234346     -1.977340      6.169477
  H      -1.164125     -1.917194      6.794645
  N      -4.289077     -2.496403      5.191181
  N      -4.819079     -1.446688      5.857198
  H      -5.761068     -1.144947      5.549344
  H      -4.185069     -0.641532      5.962952
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.232854893951
  N      -3.635386     -3.534000      2.530302
  C      -3.457286     -4.552410      1.500664
  C      -3.401335     -5.938492      2.120207
  N      -4.463017     -6.078457      3.131916
  C      -5.805461     -6.214222      2.523823
  C      -6.866290     -5.709009      3.480225
  N      -6.407362     -4.463186      4.100790
  Mo     -4.474504     -4.079675      4.292977
  N      -3.678639     -5.319460      5.663475
  C      -3.212175     -6.619016      5.176156
  C      -4.172287     -7.150593      4.112944
  H      -3.164405     -7.352977      5.997430
  H      -2.182605     -6.555227      4.761959
  H      -5.121771     -7.419755      4.596866
  H      -3.777901     -8.048251      3.600236
  H      -7.798548     -5.560227      2.900006
  H      -7.100056     -6.473689      4.248069
  H      -5.824206     -5.591077      1.619621
  H      -5.998117     -7.259107      2.220334
  H      -2.514649     -4.391515      0.946790
  H      -4.271306     -4.501023      0.744764
  H      -2.440960     -6.053767      2.640524
  H      -3.478725     -6.728519      1.348855
  C      -4.071796     -1.066568      2.281009
  C      -3.093320     -2.232591      2.115306
  C      -1.743840     -1.929509      2.838428
  C      -0.712192     -2.999378      2.575348
  C      -0.564507     -4.096352      3.443475
  C       0.329100     -5.128044      3.151917
  C       1.084374     -5.089984      1.977935
  S       2.158679     -6.444864      1.559180
  C       3.762019     -5.800596      1.955792
  C       4.851927     -6.675172      1.801677
  C       6.143193     -6.234811      2.084299
  C       6.368022     -4.924048      2.522961
  C       5.283127     -4.062155      2.678980
  C       3.982331     -4.491854      2.400130
  C       0.948841     -4.006517      1.099482
  C       0.066283     -2.970451      1.405157
  C      -8.668665     -4.360935      5.193398
  C      -7.472524     -3.599621      4.616913
  C      -7.883060     -2.530782      3.560192
  C      -8.260856     -3.119928      2.236443
  C      -7.268404     -3.321052      1.260240
  C      -7.554511     -3.951363      0.055203
  C      -8.850494     -4.426572     -0.190290
  S      -9.252169     -5.243805     -1.718011
  C      -8.123506     -6.623666     -1.775931
  C      -7.810897     -7.142370     -3.043616
  C      -6.980011     -8.257015     -3.160196
  C      -6.435343     -8.858193     -2.024652
  C      -6.740517     -8.340915     -0.763744
  C      -7.586619     -7.237660     -0.631339
  C      -9.857664     -4.206447      0.759594
  C      -9.563479     -3.544014      1.951163
  C      -5.098242     -4.953157      7.685396
  C      -3.680730     -5.135759      7.124591
  C      -2.798580     -3.955174      7.567540
  C      -1.346633     -4.028121      7.176946
  C      -0.613086     -5.226279      7.160487
  C       0.728605     -5.259830      6.779845
  C       1.384562     -4.070725      6.420245
  S       3.014865     -4.019806      5.715253
  C       3.865548     -5.386891      6.466336
  C       3.780971     -5.642913      7.844455
  C       4.514057     -6.691077      8.400774
  C       5.350631     -7.472900      7.596921
  C       5.442177     -7.210876      6.229035
  C       4.693298     -6.180337      5.656402
  C       0.673904     -2.860577      6.468530
  C      -0.672420     -2.852544      6.828463
  H      -4.325192     -0.919368      3.335349
  H      -3.626768     -0.135556      1.894604
  H      -5.001301     -1.253230      1.724116
  H      -2.863352     -2.298846      1.034699
  H      -1.962142     -1.849724      3.915905
  H      -1.369417     -0.952488      2.490384
  H      -1.160808     -4.114319      4.360194
  H       0.448665     -5.965182      3.829351
  H       4.681711     -7.700496      1.463428
  H       6.981255     -6.923509      1.965387
  H       7.379870     -4.584724      2.746245
  H       5.439060     -3.042638      3.036300
  H       3.139588     -3.820151      2.558651
  H       1.536336     -3.984335      0.180367
  H      -0.034610     -2.129359      0.714176
  H      -9.369518     -3.652057      5.655724
  H      -8.337399     -5.066092      5.969395
  H      -9.219828     -4.925388      4.428054
  H      -7.040754     -3.030667      5.457356
  H      -7.016166     -1.868444      3.421546
  H      -8.705651     -1.925286      3.975257
  H      -6.252110     -2.988957      1.466374
  H      -6.771253     -4.093868     -0.690251
  H      -8.212907     -6.661931     -3.937649
  H      -6.745009     -8.648534     -4.151635
  H      -5.776002     -9.721629     -2.122588
  H      -6.325103     -8.802072      0.133821
  H      -7.826862     -6.850326      0.355863
  H     -10.867462     -4.569334      0.564201
  H     -10.356909     -3.380718      2.683429
  H      -5.747041     -5.781968      7.367458
  H      -5.533567     -4.015165      7.314348
  H      -5.086851     -4.917432      8.785816
  H      -3.281171     -6.063209      7.570875
  H      -2.888740     -3.844570      8.663727
  H      -3.224276     -3.042868      7.123867
  H      -1.101858     -6.164159      7.432908
  H       1.268735     -6.211029      6.753414
  H       3.138081     -5.019424      8.470655
  H       4.442227     -6.891432      9.471561
  H       5.927337     -8.285999      8.040508
  H       6.088970     -7.822465      5.596822
  H       4.746488     -5.990594      4.579755
  H       1.172107     -1.932958      6.182554
  H      -1.220016     -1.906502      6.830164
  N      -4.299124     -2.511989      5.212121
  N      -4.829979     -1.462913      5.877141
  H      -5.771605     -1.162164      5.568184
  H      -4.197145     -0.657352      5.981286
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.233948669870
  N      -3.621426     -3.556634      2.511499
  C      -3.437554     -4.582117      1.487083
  C      -3.371901     -5.964939      2.113448
  N      -4.434531     -6.103593      3.125993
  C      -5.776457     -6.250065      2.519658
  C      -6.840668     -5.739777      3.473627
  N      -6.387284     -4.486092      4.085424
  Mo     -4.455071     -4.102115      4.275210
  N      -3.658888     -5.335063      5.654106
  C      -3.187204     -6.633138      5.172722
  C      -4.142605     -7.170438      4.111157
  H      -3.139553     -7.365049      5.996797
  H      -2.157827     -6.568100      4.761341
  H      -5.092021     -7.438698      4.595605
  H      -3.745905     -8.069458      3.602693
  H      -7.770495     -5.599179      2.893169
  H      -7.071793     -6.499459      4.247296
  H      -5.797950     -5.635545      1.609915
  H      -5.963462     -7.299124      2.225905
  H      -2.497647     -4.419180      0.930334
  H      -4.253927     -4.540157      0.733347
  H      -2.410560     -6.071390      2.634237
  H      -3.444530     -6.760039      1.346787
  C      -4.063699     -1.093896      2.266967
  C      -3.083108     -2.255129      2.094057
  C      -1.736520     -1.943318      2.811111
  C      -0.700244     -3.003769      2.551999
  C      -0.538040     -4.084955      3.433441
  C       0.365856     -5.110687      3.151498
  C       1.116269     -5.079950      1.972419
  S       2.215471     -6.423739      1.583819
  C       3.808643     -5.746853      1.973064
  C       4.905739     -6.621564      1.892207
  C       6.188449     -6.157224      2.176154
  C       6.397726     -4.823017      2.544390
  C       5.305356     -3.960328      2.626701
  C       4.014251     -4.413425      2.344114
  C       0.960985     -4.011737      1.078336
  C       0.069589     -2.982086      1.376452
  C      -8.647408     -4.357272      5.184978
  C      -7.447627     -3.609772      4.597311
  C      -7.859149     -2.539306      3.539399
  C      -8.260452     -3.114250      2.214705
  C      -7.285238     -3.328993      1.223939
  C      -7.601578     -3.948206      0.019594
  C      -8.911349     -4.393788     -0.212219
  S      -9.350642     -5.191392     -1.739979
  C      -8.252142     -6.591901     -1.803450
  C      -7.957453     -7.122682     -3.069643
  C      -7.149449     -8.254379     -3.183200
  C      -6.611417     -8.859140     -2.045445
  C      -6.899976     -8.327110     -0.786240
  C      -7.722685     -7.206709     -0.658372
  C      -9.900029     -4.160469      0.752202
  C      -9.575426     -3.511991      1.943991
  C      -5.076568     -4.971100      7.669838
  C      -3.656653     -5.151798      7.114418
  C      -2.777708     -3.975239      7.571009
  C      -1.324161     -4.041786      7.183642
  C      -0.593002     -5.240020      7.151758
  C       0.751096     -5.268186      6.782059
  C       1.411962     -4.075163      6.449756
  S       3.055077     -4.019647      5.776585
  C       3.888265     -5.396460      6.531672
  C       3.810571     -5.635576      7.913088
  C       4.529518     -6.689438      8.475556
  C       5.346550     -7.494676      7.674560
  C       5.431875     -7.249513      6.303297
  C       4.696762     -6.212559      5.723985
  C       0.704298     -2.864545      6.512214
  C      -0.645516     -2.860892      6.859712
  H      -4.315822     -0.950333      3.323207
  H      -3.621877     -0.160772      1.882981
  H      -4.993111     -1.281980      1.710947
  H      -2.857101     -2.322058      1.012815
  H      -1.952382     -1.862718      3.888587
  H      -1.369509     -0.965124      2.459130
  H      -1.125796     -4.098659      4.355570
  H       0.500575     -5.936106      3.845614
  H       4.748205     -7.665684      1.611188
  H       7.032241     -6.846759      2.115004
  H       7.403026     -4.465201      2.769198
  H       5.448478     -2.920381      2.925998
  H       3.166140     -3.737244      2.438461
  H       1.543398     -3.993684      0.155849
  H      -0.043799     -2.150777      0.675587
  H      -9.338805     -3.638518      5.646970
  H      -8.317822     -5.060321      5.963507
  H      -9.208979     -4.922048      4.427785
  H      -7.007557     -3.038491      5.431596
  H      -6.985382     -1.886838      3.393774
  H      -8.670787     -1.925698      3.963496
  H      -6.258968     -3.017021      1.418017
  H      -6.832957     -4.103406     -0.738847
  H      -8.354494     -6.639349     -3.964443
  H      -6.927464     -8.656754     -4.173305
  H      -5.970266     -9.736558     -2.140320
  H      -6.489786     -8.790673      0.112913
  H      -7.952833     -6.804906      0.326908
  H     -10.919943     -4.501159      0.568369
  H     -10.355699     -3.337206      2.687805
  H      -5.723244     -5.800252      7.348623
  H      -5.511036     -4.032863      7.296421
  H      -5.070092     -4.935520      8.770251
  H      -3.254957     -6.080151      7.558422
  H      -2.868909     -3.881348      8.668503
  H      -3.202604     -3.056946      7.140478
  H      -1.085242     -6.181079      7.406060
  H       1.289738     -6.217692      6.744537
  H       3.184608     -4.993414      8.536239
  H       4.462948     -6.876030      9.549142
  H       5.912755     -8.312421      8.123260
  H       6.062993     -7.879102      5.673060
  H       4.745911     -6.037275      4.646027
  H       1.208180     -1.930967      6.256912
  H      -1.190146     -1.913440      6.878073
  N      -4.294528     -2.532309      5.192258
  N      -4.830576     -1.486328      5.850627
  H      -5.771926     -1.193449      5.540222
  H      -4.204614     -0.679273      5.949531
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.234401301296
  N      -3.636489     -3.569800      2.501585
  C      -3.454398     -4.598459      1.476831
  C      -3.381108     -5.981556      2.103715
  N      -4.439390     -6.122145      3.122723
  C      -5.785172     -6.277068      2.526783
  C      -6.845607     -5.766350      3.488642
  N      -6.394437     -4.508129      4.091825
  Mo     -4.462625     -4.119809      4.265780
  N      -3.657967     -5.349595      5.645034
  C      -3.183784     -6.645114      5.164155
  C      -4.140543     -7.186381      4.108000
  H      -3.130098     -7.376685      5.989011
  H      -2.157415     -6.576506      4.748897
  H      -5.087209     -7.455916      4.597010
  H      -3.743482     -8.085125      3.599406
  H      -7.778590     -5.632071      2.915782
  H      -7.066419     -6.523709      4.267538
  H      -5.816640     -5.667577      1.614215
  H      -5.969494     -7.329113      2.240207
  H      -2.518906     -4.433958      0.914372
  H      -4.275285     -4.560045      0.728087
  H      -2.416385     -6.083853      2.619464
  H      -3.454687     -6.777985      1.338525
  C      -4.075695     -1.107415      2.278992
  C      -3.097201     -2.266719      2.090472
  C      -1.752178     -1.956446      2.806548
  C      -0.716510     -3.011846      2.544078
  C      -0.546397     -4.083464      3.431362
  C       0.358602     -5.107375      3.151900
  C       1.104817     -5.085020      1.968784
  S       2.211173     -6.429670      1.594435
  C       3.824806     -5.792505      1.981025
  C       4.894794     -6.700918      1.881125
  C       6.195688     -6.283863      2.158564
  C       6.449996     -4.962025      2.541532
  C       5.385468     -4.065084      2.643512
  C       4.077242     -4.470758      2.366261
  C       0.938236     -4.024465      1.066359
  C       0.045365     -2.995741      1.363437
  C      -8.646351     -4.374656      5.207861
  C      -7.450365     -3.628652      4.610111
  C      -7.871943     -2.556114      3.556777
  C      -8.282563     -3.124615      2.230783
  C      -7.314880     -3.333687      1.231879
  C      -7.642119     -3.943148      0.025297
  C      -8.953783     -4.386005     -0.201046
  S      -9.402480     -5.165987     -1.734610
  C      -8.276679     -6.540401     -1.827862
  C      -7.984630     -7.048507     -3.103287
  C      -7.153960     -8.161199     -3.238749
  C      -6.591626     -8.767535     -2.112830
  C      -6.878519     -8.255989     -0.844407
  C      -7.722854     -7.155418     -0.695502
  C      -9.935232     -4.160802      0.771980
  C      -9.600691     -3.520205      1.966418
  C      -5.068698     -4.992391      7.663461
  C      -3.649147     -5.165905      7.105021
  C      -2.773456     -3.987110      7.558030
  C      -1.322015     -4.045076      7.159063
  C      -0.582217     -5.238276      7.124657
  C       0.762887     -5.254723      6.757010
  C       1.411553     -4.055085      6.427512
  S       3.057277     -3.979513      5.774069
  C       3.905301     -5.322636      6.566362
  C       3.850180     -5.519210      7.954738
  C       4.586841     -6.549754      8.536430
  C       5.398408     -7.371906      7.746075
  C       5.459488     -7.166004      6.366751
  C       4.706238     -6.151860      5.770961
  C       0.695661     -2.851484      6.484178
  C      -0.653021     -2.858665      6.831753
  H      -4.322985     -0.972706      3.338726
  H      -3.634955     -0.171550      1.901552
  H      -5.007403     -1.290431      1.725483
  H      -2.874492     -2.327487      1.008426
  H      -1.966127     -1.881991      3.884425
  H      -1.387424     -0.976178      2.458795
  H      -1.124894     -4.094802      4.358787
  H       0.498141     -5.924113      3.855952
  H       4.701124     -7.735695      1.589891
  H       7.015792     -7.000205      2.081928
  H       7.468075     -4.639187      2.762309
  H       5.565355     -3.033984      2.953596
  H       3.253946     -3.765739      2.472573
  H       1.513931     -4.010490      0.139586
  H      -0.075350     -2.169916      0.657329
  H      -9.331687     -3.654799      5.677789
  H      -8.310496     -5.079410      5.982057
  H      -9.217065     -4.937788      4.456531
  H      -7.003079     -3.058128      5.440429
  H      -6.999919     -1.901071      3.408318
  H      -8.681716     -1.946242      3.988969
  H      -6.286184     -3.022495      1.420699
  H      -6.880153     -4.092150     -0.741460
  H      -8.401168     -6.562720     -3.987858
  H      -6.933944     -8.547042     -4.235830
  H      -5.933149     -9.630113     -2.223808
  H      -6.449184     -8.721328      0.045225
  H      -7.951641     -6.768915      0.297453
  H     -10.957008     -4.499040      0.592869
  H     -10.375799     -3.349062      2.716693
  H      -5.711808     -5.825179      7.344829
  H      -5.508753     -4.056452      7.288810
  H      -5.060221     -4.954853      8.763773
  H      -3.240312     -6.092017      7.548596
  H      -2.854089     -3.897637      8.656472
  H      -3.208162     -3.069859      7.136250
  H      -1.066094     -6.182647      7.382012
  H       1.311794     -6.199177      6.721480
  H       3.230407     -4.862254      8.567224
  H       4.539264     -6.704673      9.615997
  H       5.979187     -8.171178      8.209302
  H       6.085404     -7.807770      5.743795
  H       4.732171     -6.003827      4.690736
  H       1.194946     -1.913841      6.232849
  H      -1.204122     -1.915163      6.852638
  N      -4.312766     -2.550971      5.185592
  N      -4.854263     -1.507619      5.839715
  H      -5.792078     -1.216686      5.523529
  H      -4.231737     -0.701906      5.941917
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.234642374730
  N      -3.622312     -3.561090      2.506547
  C      -3.439361     -4.592330      1.482794
  C      -3.365573     -5.973489      2.111794
  N      -4.426445     -6.115326      3.127789
  C      -5.768693     -6.279066      2.529337
  C      -6.829971     -5.774330      3.490672
  N      -6.384854     -4.516664      4.092508
  Mo     -4.457109     -4.108442      4.267789
  N      -3.655945     -5.337926      5.649457
  C      -3.181007     -6.633204      5.172425
  C      -4.131057     -7.177491      4.114670
  H      -3.130246     -7.364048      5.998775
  H      -2.153890     -6.563930      4.761126
  H      -5.079720     -7.447320      4.599543
  H      -3.730251     -8.076610      3.609721
  H      -7.763728     -5.644644      2.919456
  H      -7.044844     -6.533085      4.269856
  H      -5.801866     -5.672944      1.614688
  H      -5.947725     -7.333106      2.246042
  H      -2.503799     -4.429779      0.920933
  H      -4.259624     -4.554900      0.733476
  H      -2.401565     -6.071402      2.629983
  H      -3.435318     -6.772037      1.348446
  C      -4.033270     -1.096655      2.288644
  C      -3.069468     -2.266366      2.098149
  C      -1.722986     -1.980666      2.818621
  C      -0.701483     -3.048883      2.550353
  C      -0.534273     -4.125618      3.434665
  C       0.362174     -5.156922      3.146788
  C       1.102967     -5.131103      1.959122
  S       2.211329     -6.471014      1.581396
  C       3.817097     -5.815306      1.971050
  C       4.899665     -6.706859      1.867665
  C       6.192698     -6.272028      2.153260
  C       6.427745     -4.949871      2.545408
  C       5.350350     -4.069811      2.651642
  C       4.049692     -4.493685      2.370192
  C       0.936319     -4.067163      1.060559
  C       0.052087     -3.035262      1.365434
  C      -8.633582     -4.396562      5.216431
  C      -7.444700     -3.642528      4.614572
  C      -7.877966     -2.570428      3.565146
  C      -8.289146     -3.136899      2.238284
  C      -7.321462     -3.341402      1.239142
  C      -7.648139     -3.948080      0.031428
  C      -8.959053     -4.393302     -0.196334
  S      -9.406817     -5.167279     -1.732687
  C      -8.270506     -6.531024     -1.830793
  C      -7.986747     -7.042384     -3.106431
  C      -7.148616     -8.149099     -3.244198
  C      -6.570906     -8.745147     -2.120050
  C      -6.850088     -8.229153     -0.851503
  C      -7.701457     -7.134821     -0.700521
  C      -9.940638     -4.174193      0.777479
  C      -9.606783     -3.535822      1.973835
  C      -5.068706     -4.998613      7.663241
  C      -3.646198     -5.159047      7.108706
  C      -2.780048     -3.978454      7.574102
  C      -1.331944     -4.017686      7.160232
  C      -0.590995     -5.206741      7.102535
  C       0.750645     -5.214684      6.729789
  C       1.398797     -4.013067      6.416954
  S       3.046518     -3.937116      5.769190
  C       3.878160     -5.300489      6.548506
  C       3.834665     -5.490885      7.938290
  C       4.554474     -6.534367      8.516932
  C       5.339520     -7.377528      7.722362
  C       5.391435     -7.178203      6.341969
  C       4.655516     -6.150061      5.748101
  C       0.680886     -2.810875      6.485564
  C      -0.667238     -2.824689      6.841544
  H      -4.281473     -0.960639      3.348771
  H      -3.579868     -0.165835      1.914438
  H      -4.965116     -1.267941      1.731427
  H      -2.845754     -2.326365      1.016376
  H      -1.936716     -1.911179      3.896613
  H      -1.343997     -1.003261      2.478520
  H      -1.102701     -4.130236      4.366746
  H       0.506250     -5.978339      3.852327
  H       4.722590     -7.742005      1.568139
  H       7.023482     -6.975765      2.073486
  H       7.440721     -4.614083      2.770801
  H       5.513635     -3.039004      2.971784
  H       3.215677     -3.802849      2.484574
  H       1.507679     -4.052267      0.131101
  H      -0.066270     -2.206103      0.662833
  H      -9.319970     -3.681530      5.692517
  H      -8.289024     -5.101517      5.986623
  H      -9.206157     -4.961325      4.467761
  H      -6.997547     -3.070521      5.443511
  H      -7.010137     -1.909392      3.415966
  H      -8.690355     -1.967583      4.001697
  H      -6.293117     -3.027648      1.428849
  H      -6.885929     -4.091709     -0.736164
  H      -8.415426     -6.564141     -3.989326
  H      -6.934912     -8.538146     -4.241409
  H      -5.906542     -9.603018     -2.232500
  H      -6.408434     -8.686414      0.036520
  H      -7.924078     -6.743781      0.293188
  H     -10.961646     -4.515027      0.597931
  H     -10.381976     -3.369047      2.725184
  H      -5.704759     -5.834721      7.339341
  H      -5.514119     -4.064285      7.289460
  H      -5.064529     -4.964628      8.763713
  H      -3.229136     -6.084103      7.547997
  H      -2.851274     -3.912214      8.674668
  H      -3.226634     -3.056594      7.176396
  H      -1.071124     -6.155625      7.349441
  H       1.297665     -6.155267      6.676479
  H       3.237312     -4.817532      8.554138
  H       4.514949     -6.683339      9.597635
  H       5.907552     -8.187263      8.183366
  H       5.997072     -7.835634      5.715426
  H       4.678199     -6.010818      4.667787
  H       1.177240     -1.869421      6.241442
  H      -1.220167     -1.882728      6.876959
  N      -4.315235     -2.540573      5.189326
  N      -4.860797     -1.494328      5.831724
  H      -5.793340     -1.203099      5.504717
  H      -4.238396     -0.691423      5.936921
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.234897080696
  N      -3.617333     -3.565381      2.527884
  C      -3.436038     -4.596754      1.503910
  C      -3.367653     -5.978586      2.131477
  N      -4.432455     -6.116456      3.143961
  C      -5.772487     -6.273457      2.538790
  C      -6.837033     -5.761814      3.493464
  N      -6.388596     -4.504869      4.095216
  Mo     -4.458959     -4.111442      4.287367
  N      -3.662593     -5.342031      5.670263
  C      -3.192413     -6.638086      5.190868
  C      -4.143690     -7.178695      4.132685
  H      -3.142591     -7.370116      6.016359
  H      -2.165531     -6.570659      4.779194
  H      -5.094377     -7.443826      4.616204
  H      -3.745806     -8.079879      3.628915
  H      -7.767196     -5.628479      2.916645
  H      -7.059324     -6.518179      4.272876
  H      -5.797696     -5.666685      1.624345
  H      -5.954658     -7.326914      2.255153
  H      -2.499189     -4.436538      0.943788
  H      -4.254933     -4.556548      0.753205
  H      -2.405434     -6.081149      2.651959
  H      -3.438939     -6.775761      1.366785
  C      -4.010657     -1.097103      2.318618
  C      -3.055844     -2.272596      2.121869
  C      -1.706376     -1.995545      2.836838
  C      -0.688470     -3.062152      2.556706
  C      -0.519759     -4.142653      3.433552
  C       0.378747     -5.169607      3.140483
  C       1.117693     -5.137392      1.951930
  S       2.234135     -6.470254      1.573603
  C       3.836331     -5.806779      1.966663
  C       4.919314     -6.700947      1.898295
  C       6.209156     -6.259909      2.188774
  C       6.440764     -4.928745      2.550613
  C       5.362936     -4.045229      2.621580
  C       4.065497     -4.475259      2.335268
  C       0.947422     -4.070070      1.057908
  C       0.062435     -3.040959      1.370112
  C      -8.643246     -4.368796      5.203778
  C      -7.445436     -3.622944      4.609542
  C      -7.864827     -2.551529      3.554334
  C      -8.265873     -3.121938      2.225807
  C      -7.288845     -3.346858      1.240082
  C      -7.608275     -3.960906      0.034003
  C      -8.921308     -4.393330     -0.205713
  S      -9.363206     -5.175111     -1.739252
  C      -8.237356     -6.548323     -1.823590
  C      -7.948557     -7.065865     -3.095520
  C      -7.118404     -8.179692     -3.223943
  C      -6.553392     -8.776662     -2.093892
  C      -6.837784     -8.254832     -0.828823
  C      -7.681554     -7.153556     -0.687226
  C      -9.911695     -4.154387      0.754418
  C      -9.584518     -3.509577      1.949213
  C      -5.084070     -5.020902      7.678339
  C      -3.658230     -5.170432      7.130104
  C      -2.798248     -3.990043      7.606990
  C      -1.355397     -4.011820      7.174041
  C      -0.600462     -5.192265      7.115394
  C       0.737963     -5.186520      6.731322
  C       1.369885     -3.979170      6.407973
  S       3.020213     -3.885189      5.768721
  C       3.842770     -5.278535      6.505526
  C       3.818015     -5.493805      7.892224
  C       4.524949     -6.562117      8.440392
  C       5.280030     -7.406236      7.618185
  C       5.314742     -7.181772      6.241144
  C       4.590774     -6.127897      5.678280
  C       0.637070     -2.785740      6.472755
  C      -0.708008     -2.813365      6.840014
  H      -4.252605     -0.962037      3.380437
  H      -3.552779     -0.168624      1.944350
  H      -4.946281     -1.261225      1.765957
  H      -2.836654     -2.332644      1.039164
  H      -1.915154     -1.933137      3.916136
  H      -1.326810     -1.016623      2.502012
  H      -1.087820     -4.154340      4.364605
  H       0.526897     -5.992664      3.843558
  H       4.745142     -7.743279      1.623255
  H       7.040113     -6.966050      2.136409
  H       7.451076     -4.588421      2.781213
  H       5.523334     -3.006974      2.918220
  H       3.231210     -3.780603      2.419268
  H       1.518494     -4.048854      0.128393
  H      -0.058027     -2.207550      0.672910
  H      -9.326304     -3.649982      5.678930
  H      -8.307197     -5.078316      5.973623
  H      -9.216377     -4.927242      4.450808
  H      -7.000130     -3.052862      5.440588
  H      -6.992304     -1.895106      3.411583
  H      -8.679069     -1.943807      3.980380
  H      -6.258838     -3.044319      1.439581
  H      -6.838553     -4.121275     -0.722677
  H      -8.367396     -6.586986     -3.982753
  H      -6.900552     -8.573277     -4.218474
  H      -5.894471     -9.639665     -2.198814
  H      -6.405347     -8.712762      0.063476
  H      -7.907247     -6.757884      0.303972
  H     -10.934329     -4.485965      0.566663
  H     -10.366529     -3.328680      2.690211
  H      -5.713355     -5.860620      7.350504
  H      -5.533790     -4.089063      7.303070
  H      -5.085578     -4.988195      8.778916
  H      -3.236652     -6.095739      7.564861
  H      -2.856732     -3.949069      8.709502
  H      -3.257086     -3.063421      7.235708
  H      -1.066247     -6.145943      7.371219
  H       1.295306     -6.121467      6.679580
  H       3.243211     -4.821697      8.530278
  H       4.498752     -6.729969      9.518709
  H       5.838788     -8.235822      8.054661
  H       5.896902     -7.838503      5.592110
  H       4.600774     -5.969004      4.600726
  H       1.120735     -1.839237      6.222623
  H      -1.272711     -1.878418      6.872835
  N      -4.321205     -2.542604      5.207423
  N      -4.868982     -1.499582      5.851307
  H      -5.798898     -1.206149      5.520034
  H      -4.246852     -0.697999      5.962011
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235048896368
  N      -3.615748     -3.569391      2.521386
  C      -3.441370     -4.597270      1.492746
  C      -3.375210     -5.981545      2.114419
  N      -4.438743     -6.122781      3.128401
  C      -5.781732     -6.275464      2.527970
  C      -6.839826     -5.763890      3.493834
  N      -6.387698     -4.507800      4.095241
  Mo     -4.456455     -4.122205      4.278110
  N      -3.662715     -5.360960      5.656246
  C      -3.190080     -6.652582      5.166971
  C      -4.145974     -7.189262      4.111298
  H      -3.132726     -7.390106      5.987052
  H      -2.165334     -6.578502      4.750631
  H      -5.094632     -7.456267      4.597667
  H      -3.750012     -8.088524      3.602370
  H      -7.776011     -5.630145      2.925883
  H      -7.052625     -6.523335      4.272902
  H      -5.810647     -5.666459      1.615258
  H      -5.968007     -7.327895      2.243382
  H      -2.505740     -4.438216      0.930177
  H      -4.262238     -4.551807      0.744497
  H      -2.412684     -6.088049      2.633329
  H      -3.449614     -6.775278      1.346378
  C      -3.986588     -1.095648      2.321249
  C      -3.041418     -2.278932      2.126161
  C      -1.692340     -2.016265      2.850282
  C      -0.678374     -3.088457      2.575111
  C      -0.506089     -4.161681      3.461788
  C       0.388431     -5.191495      3.172207
  C       1.115051     -5.176186      1.976811
  S       2.218902     -6.520930      1.605485
  C       3.824863     -5.854193      1.974581
  C       4.905666     -6.751238      1.920197
  C       6.197082     -6.306261      2.196615
  C       6.432080     -4.968849      2.531511
  C       5.356077     -4.081609      2.587537
  C       4.057426     -4.514716      2.312358
  C       0.944151     -4.116419      1.074137
  C       0.065304     -3.080588      1.383389
  C      -8.638502     -4.369003      5.209725
  C      -7.438781     -3.624156      4.617707
  C      -7.856471     -2.546760      3.568255
  C      -8.255838     -3.111773      2.237428
  C      -7.275880     -3.341950      1.255824
  C      -7.594228     -3.951238      0.047359
  C      -8.909070     -4.373467     -0.199490
  S      -9.350957     -5.150915     -1.734545
  C      -8.234027     -6.531398     -1.819871
  C      -7.947418     -7.045787     -3.093741
  C      -7.120925     -8.161717     -3.226529
  C      -6.557679     -8.764832     -2.098931
  C      -6.840141     -8.246743     -0.831928
  C      -7.679923     -7.142959     -0.685704
  C      -9.902293     -4.129265      0.756729
  C      -9.575816     -3.489898      1.954616
  C      -5.093321     -5.068117      7.658808
  C      -3.663441     -5.200028      7.117670
  C      -2.815521     -4.016824      7.611834
  C      -1.372317     -4.009662      7.177953
  C      -0.591883     -5.174351      7.122529
  C       0.749242     -5.141234      6.745728
  C       1.359174     -3.920238      6.429316
  S       3.021136     -3.782412      5.826543
  C       3.846950     -5.194791      6.524552
  C       3.827982     -5.441050      7.906233
  C       4.530663     -6.525550      8.427367
  C       5.276950     -7.355750      7.583150
  C       5.307351     -7.100104      6.211510
  C       4.586730     -6.029610      5.675989
  C       0.599552     -2.743067      6.489899
  C      -0.747270     -2.798952      6.846388
  H      -4.233619     -0.964090      3.381852
  H      -3.518242     -0.169208      1.954856
  H      -4.920494     -1.249595      1.762461
  H      -2.817979     -2.337838      1.044134
  H      -1.905724     -1.956722      3.928823
  H      -1.304966     -1.038504      2.520766
  H      -1.067980     -4.169457      4.397797
  H       0.540237     -6.006321      3.881906
  H       4.728813     -7.799226      1.669209
  H       7.026479     -7.014963      2.155898
  H       7.443333     -4.626014      2.753955
  H       5.519580     -3.037659      2.861558
  H       3.224823     -3.815931      2.377887
  H       1.509223     -4.106391      0.140787
  H      -0.057691     -2.253401      0.679268
  H      -9.314457     -3.652050      5.697495
  H      -8.302213     -5.089733      5.968996
  H      -9.218731     -4.914600      4.452795
  H      -6.989391     -3.059959      5.450381
  H      -6.983341     -1.890346      3.429200
  H      -8.671272     -1.940638      3.995413
  H      -6.244612     -3.047307      1.460579
  H      -6.822011     -4.116996     -0.705549
  H      -8.365417     -6.562616     -3.979066
  H      -6.904588     -8.551979     -4.222702
  H      -5.901448     -9.629486     -2.206910
  H      -6.408245     -8.709487      0.058111
  H      -7.902499     -6.750944      0.307368
  H     -10.926513     -4.452832      0.564117
  H     -10.359733     -3.305196      2.692662
  H      -5.710771     -5.915335      7.327936
  H      -5.551777     -4.142077      7.280203
  H      -5.101747     -5.035208      8.759528
  H      -3.234272     -6.124598      7.546398
  H      -2.869379     -4.002231      8.715307
  H      -3.289477     -3.087959      7.264856
  H      -1.038431     -6.138796      7.372790
  H       1.324906     -6.066162      6.696148
  H       3.258316     -4.782349      8.562938
  H       4.507535     -6.716744      9.501845
  H       5.833127     -8.198191      7.997700
  H       5.883262     -7.743783      5.544090
  H       4.594476     -5.846349      4.601934
  H       1.065585     -1.785323      6.249847
  H      -1.332223     -1.876416      6.873590
  N      -4.318162     -2.554749      5.199749
  N      -4.861529     -1.505899      5.835811
  H      -5.788032     -1.205146      5.500172
  H      -4.233170     -0.709670      5.954984
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235077941544
  N      -3.604575     -3.605274      2.549637
  C      -3.435482     -4.636412      1.524264
  C      -3.383514     -6.019752      2.148904
  N      -4.453297     -6.149151      3.157412
  C      -5.792800     -6.285938      2.546058
  C      -6.853690     -5.761975      3.499846
  N      -6.392455     -4.509455      4.102283
  Mo     -4.458176     -4.144855      4.305884
  N      -3.676731     -5.384128      5.688552
  C      -3.216092     -6.681910      5.203510
  C      -4.173978     -7.214039      4.146431
  H      -3.166064     -7.416787      6.026331
  H      -2.189930     -6.618552      4.788085
  H      -5.126817     -7.471726      4.629589
  H      -3.782977     -8.118498      3.642641
  H      -7.784287     -5.620789      2.924281
  H      -7.079847     -6.517717      4.278812
  H      -5.805755     -5.674474      1.634664
  H      -5.988476     -7.335724      2.258273
  H      -2.495660     -4.486693      0.965796
  H      -4.252134     -4.585532      0.771853
  H      -2.424327     -6.134186      2.672026
  H      -3.461632     -6.813864      1.381599
  C      -3.961548     -1.129862      2.339535
  C      -3.022300     -2.318756      2.150154
  C      -1.671993     -2.061230      2.871395
  C      -0.659440     -3.131120      2.584381
  C      -0.492452     -4.216308      3.454970
  C       0.404539     -5.241414      3.157145
  C       1.137550     -5.209521      1.965871
  S       2.242159     -6.549575      1.580740
  C       3.851156     -5.876271      1.926006
  C       4.934464     -6.768014      1.847255
  C       6.228694     -6.319288      2.103951
  C       6.463646     -4.982957      2.442836
  C       5.384848     -4.100401      2.523151
  C       4.083496     -4.537294      2.267829
  C       0.969959     -4.138099      1.076524
  C       0.089587     -3.106695      1.396403
  C      -8.646849     -4.353516      5.206932
  C      -7.438550     -3.617770      4.620822
  C      -7.844754     -2.536820      3.570709
  C      -8.245883     -3.097340      2.238283
  C      -7.266432     -3.339210      1.258716
  C      -7.589630     -3.942756      0.048401
  C      -8.908966     -4.347754     -0.202608
  S      -9.360071     -5.114014     -1.740461
  C      -8.243618     -6.493439     -1.846314
  C      -7.958186     -6.990054     -3.127519
  C      -7.130976     -8.103496     -3.276752
  C      -6.565767     -8.721433     -2.158329
  C      -6.847871     -8.221841     -0.883787
  C      -7.688771     -7.121190     -0.721330
  C      -9.901308     -4.092281      0.751805
  C      -9.569572     -3.458975      1.951424
  C      -5.110434     -5.085393      7.688233
  C      -3.680027     -5.217319      7.148872
  C      -2.831971     -4.031686      7.637451
  C      -1.396961     -4.017570      7.179066
  C      -0.612064     -5.179471      7.117749
  C       0.721406     -5.142406      6.715279
  C       1.320461     -3.920637      6.380708
  S       2.975781     -3.784822      5.757578
  C       3.829341     -5.148979      6.517048
  C       3.779918     -5.362550      7.903396
  C       4.501941     -6.410969      8.470740
  C       5.297007     -7.237566      7.668959
  C       5.358046     -7.013003      6.292693
  C       4.619920     -5.979171      5.711688
  C       0.555952     -2.747600      6.444967
  C      -0.784327     -2.806821      6.825654
  H      -4.204882     -0.991436      3.399907
  H      -3.489915     -0.207734      1.966615
  H      -4.897857     -1.283200      1.784835
  H      -2.798932     -2.383519      1.068311
  H      -1.882387     -2.008184      3.950990
  H      -1.284510     -1.081665      2.547281
  H      -1.061575     -4.239582      4.384846
  H       0.552860     -6.065644      3.856099
  H       4.757615     -7.815708      1.594852
  H       7.060159     -7.024159      2.043991
  H       7.476918     -4.637244      2.651103
  H       5.548766     -3.057857      2.802058
  H       3.249152     -3.842323      2.353129
  H       1.539259     -4.115122      0.145999
  H      -0.030883     -2.269554      0.703710
  H      -9.316135     -3.633039      5.698492
  H      -8.318937     -5.082330      5.962209
  H      -9.231235     -4.888100      4.445357
  H      -6.988297     -3.057653      5.455717
  H      -6.966884     -1.886262      3.434393
  H      -8.656539     -1.925147      3.995717
  H      -6.231969     -3.058291      1.465798
  H      -6.817698     -4.117433     -0.702811
  H      -8.378256     -6.495244     -4.005358
  H      -6.915241     -8.479645     -4.278460
  H      -5.908023     -9.583234     -2.279093
  H      -6.414506     -8.696683     -0.000941
  H      -7.911182     -6.744529      0.277335
  H     -10.929227     -4.402038      0.556539
  H     -10.353057     -3.265205      2.687583
  H      -5.724788     -5.937834      7.365177
  H      -5.571201     -4.165200      7.298673
  H      -5.121237     -5.040863      8.788661
  H      -3.248678     -6.138684      7.582090
  H      -2.866219     -4.030782      8.741932
  H      -3.315424     -3.100660      7.309609
  H      -1.050245     -6.145089      7.378092
  H       1.299085     -6.065908      6.656337
  H       3.171268     -4.708800      8.529556
  H       4.454120     -6.575761      9.548793
  H       5.867379     -8.051994      8.118573
  H       5.972879     -7.651962      5.656108
  H       4.654997     -5.819503      4.634116
  H       1.012573     -1.790155      6.186381
  H      -1.374922     -1.887938      6.851866
  N      -4.313265     -2.573470      5.219660
  N      -4.852169     -1.522363      5.857438
  H      -5.775633     -1.213408      5.519436
  H      -4.217589     -0.731051      5.984166
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235169773796
  N      -3.598988     -3.587792      2.529456
  C      -3.429345     -4.618080      1.503415
  C      -3.373439     -6.001887      2.127150
  N      -4.440594     -6.135543      3.138177
  C      -5.781568     -6.277718      2.531273
  C      -6.841097     -5.758742      3.489874
  N      -6.384398     -4.503555      4.089464
  Mo     -4.451141     -4.129546      4.284773
  N      -3.662778     -5.364815      5.666654
  C      -3.195253     -6.660160      5.181140
  C      -4.153866     -7.198332      4.127538
  H      -3.136576     -7.394376      6.003719
  H      -2.171114     -6.589924      4.761448
  H      -5.104299     -7.459381      4.613760
  H      -3.760575     -8.102124      3.624191
  H      -7.775869     -5.624390      2.919265
  H      -7.057306     -6.515952      4.270420
  H      -5.800409     -5.665844      1.620274
  H      -5.974740     -7.328065      2.244148
  H      -2.490470     -4.465826      0.943820
  H      -4.246974     -4.568652      0.752023
  H      -2.412855     -6.114787      2.647961
  H      -3.451323     -6.795429      1.359219
  C      -3.959865     -1.113573      2.315206
  C      -3.015939     -2.300435      2.133944
  C      -1.672202     -2.040258      2.866666
  C      -0.655151     -3.108653      2.588554
  C      -0.489453     -4.190872      3.463595
  C       0.417611     -5.211471      3.176164
  C       1.162618     -5.176408      1.991778
  S       2.286153     -6.504575      1.619221
  C       3.888740     -5.821437      1.975714
  C       4.978225     -6.705017      1.883192
  C       6.269898     -6.253360      2.148824
  C       6.495715     -4.920953      2.509289
  C       5.411056     -4.046161      2.601639
  C       4.112132     -4.486477      2.338821
  C       0.993999     -4.108904      1.098073
  C       0.103339     -3.083303      1.406829
  C      -8.633845     -4.359324      5.203503
  C      -7.432303     -3.616580      4.612042
  C      -7.852835     -2.539521      3.562925
  C      -8.257629     -3.103901      2.233185
  C      -7.283176     -3.339853      1.247080
  C      -7.609958     -3.949366      0.040600
  C      -8.927505     -4.365625     -0.200405
  S      -9.385211     -5.142190     -1.730965
  C      -8.280338     -6.531502     -1.827036
  C      -8.013959     -7.050223     -3.103802
  C      -7.198572     -8.173341     -3.245658
  C      -6.625820     -8.779215     -2.124489
  C      -6.888686     -8.257629     -0.854707
  C      -7.718096     -7.147190     -0.699217
  C      -9.915489     -4.113943      0.759775
  C      -9.580452     -3.475091      1.955482
  C      -5.111843     -5.062896      7.654834
  C      -3.677546     -5.196978      7.126852
  C      -2.831556     -4.011849      7.622609
  C      -1.390683     -4.004415      7.185285
  C      -0.603842     -5.166480      7.166155
  C       0.734294     -5.138776      6.778877
  C       1.335863     -3.925638      6.418270
  S       2.993654     -3.802613      5.801308
  C       3.820471     -5.205213      6.517793
  C       3.805795     -5.438745      7.901621
  C       4.511425     -6.517891      8.430780
  C       5.256149     -7.355620      7.592636
  C       5.283076     -7.110636      6.218765
  C       4.559971     -6.045080      5.677131
  C       0.570315     -2.752124      6.443814
  C      -0.774235     -2.802700      6.809130
  H      -4.207154     -0.972086      3.374168
  H      -3.490302     -0.191017      1.940587
  H      -4.893813     -1.272814      1.758320
  H      -2.783923     -2.365850      1.053897
  H      -1.890804     -1.988153      3.944760
  H      -1.284705     -1.059256      2.546465
  H      -1.064518     -4.217103      4.391215
  H       0.565484     -6.031148      3.879575
  H       4.808156     -7.749193      1.611783
  H       7.105740     -6.951953      2.077480
  H       7.506491     -4.571803      2.723697
  H       5.568652     -3.007060      2.896598
  H       3.273635     -3.797801      2.435813
  H       1.572164     -4.083692      0.173105
  H      -0.015633     -2.248291      0.711335
  H      -9.303661     -3.643316      5.700682
  H      -8.298837     -5.088893      5.954906
  H      -9.219858     -4.893977      4.443180
  H      -6.980729     -3.053344      5.443947
  H      -6.982451     -1.880250      3.420947
  H      -8.668197     -1.936154      3.992832
  H      -6.249789     -3.050210      1.445885
  H      -6.841401     -4.120033     -0.715065
  H      -8.439869     -6.565009     -3.984148
  H      -6.998028     -8.566555     -4.243952
  H      -5.977101     -9.648620     -2.239279
  H      -6.448982     -8.723028      0.029983
  H      -7.925043     -6.754164      0.296076
  H     -10.942338     -4.432010      0.572727
  H     -10.360331     -3.285548      2.696502
  H      -5.722599     -5.918588      7.333564
  H      -5.570396     -4.146454      7.254512
  H      -5.131686     -5.009966      8.754819
  H      -3.249893     -6.117221      7.565768
  H      -2.877933     -4.012256      8.726809
  H      -3.307880     -3.078994      7.289452
  H      -1.044782     -6.125760      7.445119
  H       1.312070     -6.063793      6.748789
  H       3.237800     -4.776185      8.556317
  H       4.490982     -6.697856      9.507275
  H       5.814021     -8.194382      8.012099
  H       5.858410     -7.756991      5.553376
  H       4.567070     -5.865808      4.602215
  H       1.028092     -1.801948      6.160938
  H      -1.366078     -1.884309      6.801694
  N      -4.311977     -2.559824      5.201832
  N      -4.853746     -1.509404      5.837686
  H      -5.776620     -1.199284      5.498088
  H      -4.219046     -0.718996      5.972590
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235205266053
  N      -3.605518     -3.578844      2.511286
  C      -3.440856     -4.606697      1.482037
  C      -3.381370     -5.991950      2.102584
  N      -4.442510     -6.129500      3.119701
  C      -5.787322     -6.273219      2.521823
  C      -6.840579     -5.759394      3.489617
  N      -6.382993     -4.504513      4.087759
  Mo     -4.449653     -4.124156      4.268676
  N      -3.654863     -5.362508      5.644610
  C      -3.185779     -6.655229      5.154678
  C      -4.148005     -7.193984      4.104595
  H      -3.121320     -7.390769      5.975732
  H      -2.164090     -6.581625      4.730275
  H      -5.095159     -7.458792      4.595152
  H      -3.754983     -8.095620      3.597348
  H      -7.780082     -5.626790      2.927319
  H      -7.048521     -6.518755      4.270439
  H      -5.813752     -5.659379      1.612267
  H      -5.981136     -7.323125      2.233075
  H      -2.504508     -4.453311      0.918502
  H      -4.261935     -4.555551      0.734432
  H      -2.417715     -6.104904      2.617856
  H      -3.462301     -6.784092      1.333541
  C      -3.969910     -1.105338      2.298256
  C      -3.023788     -2.290804      2.117728
  C      -1.681886     -2.031103      2.854249
  C      -0.664896     -3.101514      2.580610
  C      -0.498865     -4.180455      3.460217
  C       0.407584     -5.202929      3.176781
  C       1.151398     -5.173833      1.991966
  S       2.270433     -6.507150      1.625215
  C       3.873694     -5.824420      1.978272
  C       4.960873     -6.711700      1.897048
  C       6.252697     -6.261295      2.163763
  C       6.480937     -4.926572      2.513951
  C       5.398468     -4.048432      2.594889
  C       4.099484     -4.487417      2.330732
  C       0.983126     -4.109869      1.093794
  C       0.093707     -3.081861      1.398707
  C      -8.627167     -4.366002      5.213248
  C      -7.430655     -3.620271      4.615218
  C      -7.860210     -2.544639      3.567960
  C      -8.268235     -3.109256      2.239259
  C      -7.297319     -3.333412      1.246990
  C      -7.625771     -3.941243      0.040111
  C      -8.940949     -4.368027     -0.194927
  S      -9.398347     -5.142520     -1.726908
  C      -8.291671     -6.530407     -1.821359
  C      -8.024020     -7.050608     -3.097272
  C      -7.206461     -8.172346     -3.237071
  C      -6.633225     -8.775666     -2.114608
  C      -6.897564     -8.252515     -0.845792
  C      -7.728716     -7.143067     -0.692540
  C      -9.925749     -4.128032      0.771431
  C      -9.589598     -3.490157      1.967495
  C      -5.100249     -5.065755      7.636982
  C      -3.667366     -5.200608      7.105082
  C      -2.818454     -4.019714      7.607538
  C      -1.374072     -4.013369      7.180858
  C      -0.591322     -5.177897      7.154126
  C       0.749979     -5.150397      6.777322
  C       1.358499     -3.935360      6.435187
  S       3.019733     -3.810942      5.827274
  C       3.845117     -5.210731      6.550140
  C       3.808049     -5.452871      7.931949
  C       4.514027     -6.528914      8.466767
  C       5.280992     -7.354837      7.637010
  C       5.329488     -7.102034      6.265226
  C       4.606181     -6.039951      5.716826
  C       0.597135     -2.759156      6.470490
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  H      -4.220475     -0.965418      3.356941
  H      -3.500877     -0.181578      1.925974
  H      -4.902077     -1.265477      1.738707
  H      -2.788573     -2.354337      1.038375
  H      -1.903394     -1.977984      3.931583
  H      -1.292616     -1.050789      2.534195
  H      -1.072320     -4.204804      4.388650
  H       0.554690     -6.020360      3.883720
  H       4.788932     -7.757389      1.632841
  H       7.086936     -6.962654      2.101200
  H       7.491988     -4.578068      2.728264
  H       5.557930     -3.007015      2.880696
  H       3.262711     -3.795942      2.419027
  H       1.560300     -4.089388      0.168063
  H      -0.024802     -2.249934      0.699420
  H      -9.296514     -3.650932      5.712567
  H      -8.287323     -5.094044      5.963852
  H      -9.215436     -4.902708      4.456142
  H      -6.976567     -3.054552      5.444084
  H      -6.993968     -1.880710      3.422112
  H      -8.676243     -1.945739      4.002874
  H      -6.265324     -3.034795      1.440623
  H      -6.860262     -4.102442     -0.720792
  H      -8.450381     -6.567510     -3.978592
  H      -7.004952     -8.566820     -4.234675
  H      -5.983363     -9.644446     -2.227767
  H      -6.457953     -8.715940      0.040022
  H      -7.937293     -6.748695      0.302075
  H     -10.951039     -4.453393      0.588256
  H     -10.366946     -3.309104      2.713305
  H      -5.713065     -5.919314      7.313847
  H      -5.558229     -4.146873      7.241411
  H      -5.117532     -5.017032      8.737089
  H      -3.241386     -6.123965      7.539472
  H      -2.870801     -4.023288      8.711494
  H      -3.289706     -3.084689      7.273975
  H      -1.037731     -6.138178      7.420636
  H       1.325135     -6.076348      6.742777
  H       3.222609     -4.799368      8.580247
  H       4.476258     -6.715709      9.541629
  H       5.838617     -8.191163      8.061636
  H       5.921542     -7.740157      5.606615
  H       4.628813     -5.855272      4.643024
  H       1.060346     -1.806523      6.205257
  H      -1.337764     -1.888230      6.826413
  N      -4.307107     -2.555564      5.187705
  N      -4.846069     -1.502728      5.822623
  H      -5.770067     -1.193046      5.487149
  H      -4.210481     -0.713246      5.955194
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235226206493
  N      -3.602540     -3.583955      2.519862
  C      -3.440313     -4.611826      1.490360
  C      -3.385166     -5.997621      2.110454
  N      -4.447697     -6.133042      3.126401
  C      -5.792156     -6.273000      2.527177
  C      -6.845292     -5.757489      3.493906
  N      -6.385432     -4.503925      4.093043
  Mo     -4.451547     -4.127336      4.275427
  N      -3.662749     -5.368401      5.652531
  C      -3.196318     -6.662430      5.163684
  C      -4.157446     -7.198614      4.111145
  H      -3.136044     -7.397896      5.985122
  H      -2.173546     -6.592103      4.741533
  H      -5.106096     -7.461752      4.599668
  H      -3.765337     -8.100785      3.604244
  H      -7.783626     -5.622086      2.930800
  H      -7.056758     -6.516626      4.274079
  H      -5.815958     -5.658138      1.618141
  H      -5.988314     -7.322002      2.236614
  H      -2.503114     -4.461073      0.927495
  H      -4.260896     -4.558016      0.742374
  H      -2.422258     -6.112984      2.626652
  H      -3.467008     -6.789352      1.341087
  C      -3.958218     -1.109243      2.306620
  C      -3.015509     -2.297882      2.128335
  C      -1.675084     -2.044334      2.869325
  C      -0.660146     -3.116510      2.593628
  C      -0.498468     -4.199760      3.468691
  C       0.406659     -5.222801      3.182744
  C       1.154093     -5.190023      2.000438
  S       2.271301     -6.524587      1.632711
  C       3.875821     -5.839685      1.974593
  C       4.963825     -6.725167      1.884536
  C       6.256835     -6.272808      2.142146
  C       6.485544     -4.937788      2.491159
  C       5.402280     -4.061852      2.581249
  C       4.102005     -4.503077      2.327013
  C       0.989733     -4.122033      1.106231
  C       0.101474     -3.093677      1.413469
  C      -8.631732     -4.357296      5.215174
  C      -7.432605     -3.616477      4.616142
  C      -7.857804     -2.542346      3.565435
  C      -8.263991     -3.107681      2.236481
  C      -7.291524     -3.330329      1.245386
  C      -7.618050     -3.936864      0.037310
  C      -8.932884     -4.363571     -0.200138
  S      -9.386175     -5.135306     -1.735099
  C      -8.278261     -6.522439     -1.827785
  C      -8.003675     -7.040075     -3.103275
  C      -7.184241     -8.160690     -3.240864
  C      -6.616190     -8.765590     -2.116582
  C      -6.887372     -8.244960     -0.848204
  C      -7.720247     -7.136414     -0.697351
  C      -9.919029     -4.125491      0.765249
  C      -9.584860     -3.488835      1.962513
  C      -5.109638     -5.075436      7.645130
  C      -3.676517     -5.207506      7.112895
  C      -2.829888     -4.025987      7.618150
  C      -1.387526     -4.014702      7.185151
  C      -0.603554     -5.178105      7.147649
  C       0.735640     -5.146590      6.764055
  C       1.340013     -3.928853      6.423847
  S       2.996316     -3.800733      5.802611
  C       3.833929     -5.190763      6.530122
  C       3.807986     -5.421595      7.914101
  C       4.523095     -6.489899      8.452327
  C       5.287705     -7.319019      7.623596
  C       5.324466     -7.078004      6.249365
  C       4.592135     -6.024010      5.697368
  C       0.577465     -2.753619      6.470544
  C      -0.767805     -2.807850      6.832591
  H      -4.211367     -0.968032      3.364566
  H      -3.485088     -0.187186      1.935249
  H      -4.889309     -1.266500      1.744353
  H      -2.776803     -2.361056      1.049778
  H      -1.899390     -1.994894      3.946228
  H      -1.282094     -1.063929      2.554111
  H      -1.073351     -4.227697      4.396219
  H       0.549820     -6.044018      3.886165
  H       4.791614     -7.770798      1.620313
  H       7.091710     -6.972746      2.073095
  H       7.497610     -4.587536      2.697688
  H       5.562032     -3.020390      2.866768
  H       3.264699     -3.813823      2.424086
  H       1.568787     -4.098741      0.181723
  H      -0.013674     -2.258609      0.717348
  H      -9.299696     -3.638567      5.711132
  H      -8.295126     -5.083778      5.968707
  H      -9.220681     -4.894876      4.459208
  H      -6.978863     -3.048701      5.443894
  H      -6.990186     -1.880224      3.419903
  H      -8.673330     -1.941007      3.998051
  H      -6.259989     -3.030803      1.440439
  H      -6.851682     -4.096590     -0.723037
  H      -8.425964     -6.555830     -3.985950
  H      -6.977374     -8.553315     -4.238107
  H      -5.965138     -9.633704     -2.228133
  H      -6.452217     -8.709562      0.039183
  H      -7.934822     -6.743847      0.296783
  H     -10.944005     -4.450552      0.579780
  H     -10.363423     -3.308340      2.707186
  H      -5.720778     -5.930405      7.322319
  H      -5.569427     -4.157721      7.248885
  H      -5.127241     -5.026026      8.745108
  H      -3.249003     -6.130518      7.546703
  H      -2.878405     -4.035592      8.722266
  H      -3.303897     -3.090462      7.290551
  H      -1.047341     -6.139904      7.413189
  H       1.312905     -6.070941      6.723755
  H       3.224339     -4.765259      8.561163
  H       4.494356     -6.668061      9.528940
  H       5.852284     -8.149171      8.051180
  H       5.914017     -7.719481      5.591771
  H       4.604668     -5.849192      4.621716
  H       1.037337     -1.798624      6.208136
  H      -1.355916     -1.887093      6.845184
  N      -4.307218     -2.558847      5.194696
  N      -4.844475     -1.503045      5.826902
  H      -5.766317     -1.190476      5.488679
  H      -4.206314     -0.716095      5.961356
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235237655513
  N      -3.599777     -3.589469      2.519262
  C      -3.440479     -4.617350      1.489639
  C      -3.387888     -6.003481      2.109381
  N      -4.449828     -6.136884      3.126161
  C      -5.794768     -6.273334      2.527561
  C      -6.846772     -5.756110      3.494367
  N      -6.384791     -4.502676      4.092751
  Mo     -4.449832     -4.130504      4.275054
  N      -3.661825     -5.371901      5.651950
  C      -3.197459     -6.666573      5.162793
  C      -4.160341     -7.202300      4.111287
  H      -3.136376     -7.401611      5.984492
  H      -2.175374     -6.597385      4.738808
  H      -5.108922     -7.464252      4.600607
  H      -3.769541     -8.105116      3.604489
  H      -7.785353     -5.620007      2.931626
  H      -7.058911     -6.514463      4.275139
  H      -5.817532     -5.657142      1.619372
  H      -5.993201     -7.321541      2.235705
  H      -2.503008     -4.468410      0.926644
  H      -4.261088     -4.561945      0.741799
  H      -2.424798     -6.121433      2.624669
  H      -3.472112     -6.794633      1.339689
  C      -3.954398     -1.115045      2.302142
  C      -3.010936     -2.303812      2.128118
  C      -1.673066     -2.049937      2.872641
  C      -0.656325     -3.120014      2.596160
  C      -0.495778     -4.205602      3.467764
  C       0.412748     -5.225814      3.182104
  C       1.164267     -5.188205      2.002506
  S       2.284705     -6.520084      1.634801
  C       3.888359     -5.832769      1.975656
  C       4.977288     -6.717219      1.885234
  C       6.269816     -6.264025      2.143874
  C       6.497077     -4.928998      2.493994
  C       5.413044     -4.053997      2.583865
  C       4.113175     -4.496126      2.328812
  C       1.000694     -4.117700      1.111122
  C       0.109386     -3.092141      1.418684
  C      -8.630601     -4.351773      5.214622
  C      -7.430458     -3.613201      4.614835
  C      -7.854628     -2.539118      3.563537
  C      -8.263034     -3.103997      2.235007
  C      -7.292072     -3.329557      1.243014
  C      -7.621352     -3.935692      0.035387
  C      -8.937555     -4.358911     -0.200652
  S      -9.394303     -5.130302     -1.734830
  C      -8.290569     -6.520879     -1.827901
  C      -8.018761     -7.040212     -3.103279
  C      -7.202660     -8.163238     -3.240914
  C      -6.635115     -8.768921     -2.116818
  C      -6.903530     -8.246703     -0.848518
  C      -7.733175     -7.135731     -0.697595
  C      -9.922087     -4.118056      0.765649
  C      -9.585062     -3.482209      1.962456
  C      -5.112160     -5.080621      7.642473
  C      -3.678312     -5.211554      7.111985
  C      -2.832993     -4.029425      7.618500
  C      -1.390925     -4.017328      7.184616
  C      -0.604771     -5.179558      7.153119
  C       0.734142     -5.147522      6.768949
  C       1.336236     -3.930309      6.422626
  S       2.992382     -3.802680      5.800963
  C       3.832337     -5.189743      6.531104
  C       3.803294     -5.422369      7.914700
  C       4.520895     -6.488774      8.453540
  C       5.291169     -7.313850      7.626103
  C       5.331452     -7.070561      6.252335
  C       4.596755     -6.018647      5.699700
  C       0.571475     -2.756432      6.462848
  C      -0.773755     -2.811305      6.825185
  H      -4.209703     -0.972161      3.359355
  H      -3.481092     -0.193420      1.929957
  H      -4.884420     -1.273923      1.738609
  H      -2.768572     -2.368368      1.050488
  H      -1.900143     -2.003508      3.949119
  H      -1.280424     -1.068368      2.560721
  H      -1.073887     -4.239532      4.392882
  H       0.554938     -6.048654      3.883909
  H       4.806075     -7.762837      1.620327
  H       7.105301     -6.963249      2.074896
  H       7.508671     -4.577924      2.701434
  H       5.571909     -3.012569      2.869992
  H       3.275195     -3.807561      2.426091
  H       1.582796     -4.090112      0.188646
  H      -0.004849     -2.254986      0.724918
  H      -9.296563     -3.631817      5.711480
  H      -8.295140     -5.079462      5.967489
  H      -9.221295     -4.887565      4.458741
  H      -6.975720     -3.045193      5.441833
  H      -6.986263     -1.878237      3.416875
  H      -8.668864     -1.936294      3.996588
  H      -6.259514     -3.032890      1.436863
  H      -6.856238     -4.098061     -0.725641
  H      -8.440662     -6.555423     -3.985839
  H      -6.997892     -8.557129     -4.238089
  H      -5.986492     -9.638835     -2.228474
  H      -6.468640     -8.711834      0.038724
  H      -7.945556     -6.741893      0.296484
  H     -10.948091     -4.440532      0.581336
  H     -10.362454     -3.299461      2.707787
  H      -5.721719     -5.937310      7.321104
  H      -5.573003     -4.164627      7.243436
  H      -5.131109     -5.028557      8.742279
  H      -3.250517     -6.134136      7.546417
  H      -2.881239     -4.041543      8.722586
  H      -3.307528     -3.093624      7.292394
  H      -1.046837     -6.140679      7.423899
  H       1.313268     -6.070951      6.733633
  H       3.215169     -4.769524      8.561172
  H       4.489454     -6.668470      9.529830
  H       5.857737     -8.142355      8.054262
  H       5.925697     -7.708534      5.595558
  H       4.611712     -5.841574      4.624429
  H       1.029392     -1.801841      6.195603
  H      -1.363538     -1.891569      6.833075
  N      -4.304003     -2.561401      5.193542
  N      -4.840265     -1.504707      5.825394
  H      -5.759717     -1.188503      5.484217
  H      -4.199709     -0.720382      5.964013
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235244477586
  N      -3.597067     -3.590508      2.515578
  C      -3.440163     -4.617709      1.485199
  C      -3.389646     -6.004478      2.103865
  N      -4.450800     -6.136890      3.121548
  C      -5.796398     -6.270453      2.524127
  C      -6.846860     -5.753207      3.492320
  N      -6.383468     -4.500113      4.090805
  Mo     -4.447688     -4.130719      4.271174
  N      -3.660789     -5.373536      5.647444
  C      -3.197805     -6.668309      5.157241
  C      -4.161764     -7.203017      4.106006
  H      -3.136322     -7.403598      5.978644
  H      -2.176159     -6.599670      4.732125
  H      -5.110246     -7.464650      4.595674
  H      -3.771766     -8.105786      3.598502
  H      -7.786102     -5.616473      2.930671
  H      -7.058771     -6.511506      4.273190
  H      -5.819358     -5.652460      1.617156
  H      -5.996437     -7.317814      2.230334
  H      -2.502407     -4.469920      0.922278
  H      -4.260751     -4.560702      0.737454
  H      -2.426304     -6.124952      2.618124
  H      -3.476012     -6.794707      1.333462
  C      -3.950660     -1.116429      2.294645
  C      -3.006116     -2.305196      2.126017
  C      -1.671657     -2.051441      2.876040
  C      -0.653191     -3.119947      2.599975
  C      -0.493999     -4.207575      3.468846
  C       0.417657     -5.225252      3.183929
  C       1.173475     -5.183508      2.007296
  S       2.296761     -6.513322      1.641045
  C       3.899535     -5.822890      1.979312
  C       4.989944     -6.705450      1.886904
  C       6.282006     -6.250189      2.143964
  C       6.507475     -4.914876      2.494337
  C       5.422192     -4.041652      2.585572
  C       4.122670     -4.485877      2.332130
  C       1.010763     -4.111129      1.117975
  C       0.116749     -3.087927      1.425268
  C      -8.628389     -4.347787      5.213408
  C      -7.428285     -3.609944      4.612745
  C      -7.852649     -2.536002      3.561397
  C      -8.263021     -3.100626      2.233352
  C      -7.293487     -3.326398      1.239996
  C      -7.624553     -3.932487      0.032789
  C      -8.941252     -4.355354     -0.201299
  S      -9.399476     -5.127216     -1.734958
  C      -8.302641     -6.523728     -1.824101
  C      -8.033998     -7.048533     -3.097876
  C      -7.223677     -8.176109     -3.232215
  C      -6.658759     -8.781112     -2.106453
  C      -6.924030     -8.253573     -0.839720
  C      -7.747970     -7.137916     -0.692020
  C      -9.924378     -4.114145      0.766246
  C      -9.585518     -3.478581      1.962635
  C      -5.115012     -5.084553      7.635571
  C      -3.680201     -5.214886      7.107452
  C      -2.835660     -4.033284      7.616928
  C      -1.392758     -4.021755      7.185424
  C      -0.606720     -5.184230      7.156098
  C       0.732447     -5.152863      6.773034
  C       1.335102     -3.935925      6.426401
  S       2.991393     -3.809270      5.805031
  C       3.832452     -5.195287      6.535381
  C       3.797051     -5.433775      7.917812
  C       4.516604     -6.499255      8.455972
  C       5.295085     -7.317287      7.629333
  C       5.341810     -7.067992      6.256808
  C       4.605306     -6.017222      5.704621
  C       0.570781     -2.761848      6.465096
  C      -0.775013     -2.816180      6.825833
  H      -4.210699     -0.972696      3.350579
  H      -3.476262     -0.194936      1.923531
  H      -4.878198     -1.276311      1.727309
  H      -2.758512     -2.370773      1.049663
  H      -1.902988     -2.008057      3.951726
  H      -1.278603     -1.068873      2.567867
  H      -1.075230     -4.246816      4.391681
  H       0.558724     -6.049276      3.884484
  H       4.820134     -7.751214      1.621682
  H       7.118565     -6.948015      2.073761
  H       7.518735     -4.562153      2.700606
  H       5.579817     -2.999950      2.871377
  H       3.283728     -3.798498      2.430115
  H       1.595861     -4.079884      0.197511
  H       0.003809     -2.249062      0.733347
  H      -9.293348     -3.627388      5.710956
  H      -8.292974     -5.076017      5.965749
  H      -9.220144     -4.882915      4.457863
  H      -6.972854     -3.041447      5.439043
  H      -6.983891     -1.875901      3.413488
  H      -8.665746     -1.932224      3.995284
  H      -6.260581     -3.030054      1.432386
  H      -6.860725     -4.095405     -0.729386
  H      -8.453827     -6.564510     -3.981840
  H      -7.021280     -8.574201     -4.228205
  H      -6.014617     -9.654654     -2.215678
  H      -6.491206     -8.718063      0.048865
  H      -7.957911     -6.739757      0.300823
  H     -10.950703     -4.436373      0.583289
  H     -10.361790     -3.295728      2.709096
  H      -5.723811     -5.941595      7.313629
  H      -5.575753     -4.168954      7.235494
  H      -5.135600     -5.032115      8.735325
  H      -3.253274     -6.137894      7.541806
  H      -2.886441     -4.046560      8.720807
  H      -3.308952     -3.097096      7.290076
  H      -1.049733     -6.144909      7.426865
  H       1.311510     -6.076429      6.738771
  H       3.202535     -4.786365      8.563876
  H       4.480141     -6.683693      9.531303
  H       5.863141     -8.144923      8.057203
  H       5.942663     -7.700479      5.600741
  H       4.625054     -5.835131      4.630239
  H       1.029046     -1.807462      6.197787
  H      -1.364544     -1.896293      6.832090
  N      -4.300810     -2.561535      5.190073
  N      -4.836623     -1.503528      5.820444
  H      -5.754472     -1.185499      5.476691
  H      -4.194472     -0.720700      5.960725
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235247764267
  N      -3.595102     -3.591332      2.513034
  C      -3.439503     -4.618140      1.482155
  C      -3.390341     -6.005271      2.100216
  N      -4.450916     -6.136796      3.118608
  C      -5.797028     -6.269001      2.522145
  C      -6.846497     -5.751792      3.491284
  N      -6.382407     -4.498791      4.089710
  Mo     -4.446152     -4.130918      4.268495
  N      -3.659870     -5.374515      5.644550
  C      -3.197692     -6.669319      5.153682
  C      -4.162191     -7.203421      4.102649
  H      -3.136020     -7.404827      5.974867
  H      -2.176276     -6.600879      4.727986
  H      -5.110627     -7.464902      4.592463
  H      -3.772616     -8.106092      3.594661
  H      -7.786053     -5.614743      2.930197
  H      -7.058269     -6.509873      4.272359
  H      -5.820543     -5.650206      1.615739
  H      -5.997781     -7.315986      2.227494
  H      -2.501577     -4.471029      0.919315
  H      -4.260045     -4.560240      0.734431
  H      -2.426798     -6.127489      2.613705
  H      -3.478320     -6.794968      1.329452
  C      -3.948385     -1.117713      2.289728
  C      -3.002928     -2.306242      2.124553
  C      -1.670735     -2.052578      2.878424
  C      -0.651085     -3.120154      2.602958
  C      -0.492869     -4.209224      3.470113
  C       0.420645     -5.225382      3.185640
  C       1.179188     -5.180970      2.010896
  S       2.304165     -6.509521      1.645696
  C       3.906299     -5.817092      1.982623
  C       4.997781     -6.698273      1.889225
  C       6.289383     -6.241492      2.145620
  C       6.513498     -4.906042      2.496366
  C       5.427233     -4.034162      2.588613
  C       4.128100     -4.479914      2.335802
  C       1.017241     -4.107274      1.122977
  C       0.121595     -3.085497      1.430085
  C      -8.627114     -4.344895      5.212241
  C      -7.426731     -3.607888      4.611174
  C      -7.850475     -2.534101      3.559430
  C      -8.262671     -3.098903      2.232029
  C      -7.294340     -3.325699      1.237743
  C      -7.627153     -3.931675      0.030959
  C      -8.944551     -4.353284     -0.201652
  S      -9.404572     -5.124581     -1.735103
  C      -8.312552     -6.525027     -1.822608
  C      -8.049113     -7.054630     -3.095452
  C      -7.242888     -8.185286     -3.228457
  C      -6.677037     -8.788780     -2.102352
  C      -6.937038     -8.256390     -0.836560
  C      -7.756702     -7.137431     -0.690091
  C      -9.926453     -4.111133      0.766816
  C      -9.585790     -3.475769      1.962790
  C      -5.115770     -5.087912      7.632027
  C      -3.680555     -5.217248      7.104693
  C      -2.836623     -4.035784      7.615385
  C      -1.393220     -4.024676      7.185143
  C      -0.607459     -5.187349      7.155747
  C       0.731998     -5.156134      6.773887
  C       1.335351     -3.939081      6.428869
  S       2.992098     -3.812003      5.809106
  C       3.833809     -5.197635      6.539034
  C       3.793237     -5.441047      7.920466
  C       4.514068     -6.505957      8.458047
  C       5.298923     -7.318423      7.632001
  C       5.350797     -7.064160      6.260539
  C       4.613109     -6.014094      5.708753
  C       0.571482     -2.764806      6.467678
  C      -0.774784     -2.819029      6.826975
  H      -4.212259     -0.974084      3.344755
  H      -3.473131     -0.196014      1.920215
  H      -4.873848     -1.277946      1.719074
  H      -2.751863     -2.372454      1.049052
  H      -1.905121     -2.011078      3.953511
  H      -1.277324     -1.069419      2.572647
  H      -1.076286     -4.251585      4.391361
  H       0.560943     -6.050284      3.885399
  H       4.829088     -7.744130      1.623655
  H       7.126772     -6.938249      2.074604
  H       7.524485     -4.552228      2.702117
  H       5.583761     -2.992351      2.874617
  H       3.288412     -3.793467      2.434180
  H       1.604250     -4.073683      0.203809
  H       0.009634     -2.245515      0.739349
  H      -9.291763     -3.623960      5.709434
  H      -8.291923     -5.072894      5.964898
  H      -9.219164     -4.880278      4.457117
  H      -6.970969     -3.039100      5.437111
  H      -6.980726     -1.875512      3.410450
  H      -8.662196     -1.928657      3.993544
  H      -6.261013     -3.030092      1.429057
  H      -6.864432     -4.095403     -0.732147
  H      -8.469792     -6.572055     -3.979808
  H      -7.044515     -8.587145     -4.223745
  H      -6.036248     -9.664900     -2.210654
  H      -6.503452     -8.719596      0.052327
  H      -7.962436     -6.735273      0.302033
  H     -10.953260     -4.432346      0.584801
  H     -10.361130     -3.292023      2.709999
  H      -5.724337     -5.944628      7.308804
  H      -5.576572     -4.171921      7.232930
  H      -5.136734     -5.036886      8.731865
  H      -3.253798     -6.140594      7.538477
  H      -2.889267     -4.048233      8.719111
  H      -3.309300     -3.099805      7.286922
  H      -1.051248     -6.148011      7.425304
  H       1.310862     -6.079768      6.739174
  H       3.193735     -4.797786      8.566055
  H       4.473575     -6.694388      9.532544
  H       5.867881     -8.145598      8.059563
  H       5.956696     -7.692474      5.605103
  H       4.636811     -5.828212      4.635102
  H       1.030334     -1.810341      6.201692
  H      -1.364023     -1.898962      6.833068
  N      -4.298971     -2.561682      5.187840
  N      -4.835332     -1.502788      5.816529
  H      -5.751953     -1.184164      5.470009
  H      -4.192644     -0.720438      5.957187
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235249837936
  N      -3.593323     -3.590874      2.511271
  C      -3.437767     -4.617215      1.479919
  C      -3.389708     -6.004662      2.097392
  N      -4.450439     -6.135610      3.115717
  C      -5.796625     -6.267025      2.519136
  C      -6.845900     -5.750054      3.488568
  N      -6.381687     -4.497312      4.087552
  Mo     -4.445228     -4.130588      4.266227
  N      -3.660000     -5.374889      5.642414
  C      -3.198302     -6.669695      5.150986
  C      -4.162602     -7.202903      4.099418
  H      -3.137208     -7.405697      5.971788
  H      -2.176712     -6.601422      4.725689
  H      -5.111347     -7.464212      4.588697
  H      -3.773181     -8.105436      3.591083
  H      -7.785315     -5.612543      2.927418
  H      -7.057928     -6.508217      4.269460
  H      -5.820160     -5.647693      1.613099
  H      -5.997558     -7.313807      2.223863
  H      -2.499486     -4.470272      0.917625
  H      -4.257919     -4.558675      0.731819
  H      -2.426291     -6.128181      2.610800
  H      -3.478517     -6.793922      1.326278
  C      -3.946306     -1.117473      2.287316
  C      -3.000271     -2.305760      2.124059
  C      -1.669655     -2.052402      2.880781
  C      -0.649106     -3.119219      2.605647
  C      -0.491455     -4.209440      3.471478
  C       0.423363     -5.224428      3.187060
  C       1.183818     -5.177797      2.013653
  S       2.310100     -6.505255      1.649013
  C       3.911577     -5.811102      1.985347
  C       5.004186     -6.690640      1.890178
  C       6.295305     -6.232318      2.146102
  C       6.517939     -4.897001      2.498175
  C       5.430539     -4.026682      2.592229
  C       4.131888     -4.473982      2.339866
  C       1.022347     -4.103054      1.126914
  C       0.125451     -3.082397      1.434071
  C      -8.626558     -4.343354      5.209605
  C      -7.425912     -3.606341      4.609109
  C      -7.848963     -2.532169      3.557501
  C      -8.261896     -3.096796      2.230243
  C      -7.294095     -3.323432      1.235410
  C      -7.627500     -3.929514      0.028857
  C      -8.945006     -4.351321     -0.202918
  S      -9.405382     -5.123102     -1.735997
  C      -8.318725     -6.527924     -1.819632
  C      -8.059963     -7.063552     -3.090911
  C      -7.258064     -8.197604     -3.221093
  C      -6.692042     -8.798701     -2.093781
  C      -6.947350     -8.260243     -0.829600
  C      -7.762543     -7.137682     -0.685847
  C      -9.926422     -4.109181      0.765992
  C      -9.585161     -3.473681      1.961759
  C      -5.116530     -5.089835      7.629678
  C      -3.681110     -5.218678      7.102808
  C      -2.837387     -4.037443      7.613926
  C      -1.393533     -4.026958      7.184986
  C      -0.608563     -5.190110      7.153934
  C       0.731230     -5.159114      6.773245
  C       1.335748     -3.941840      6.431144
  S       2.993040     -3.814291      5.813168
  C       3.834146     -5.201293      6.540976
  C       3.789872     -5.449640      7.921426
  C       4.510682     -6.515313      8.457452
  C       5.299206     -7.323742      7.630925
  C       5.354721     -7.064577      6.260501
  C       4.617120     -6.013730      5.710157
  C       0.572729     -2.767095      6.471544
  C      -0.773896     -2.821060      6.829608
  H      -4.213730     -0.975102      3.341634
  H      -3.469991     -0.195248      1.920464
  H      -4.869790     -1.277071      1.713298
  H      -2.746831     -2.372062      1.049124
  H      -1.906271     -2.012426      3.955429
  H      -1.276046     -1.068750      2.576895
  H      -1.076419     -4.253850      4.391620
  H       0.563196     -6.050104      3.886011
  H       4.836745     -7.736438      1.623591
  H       7.133619     -6.927813      2.073570
  H       7.528635     -4.542135      2.703545
  H       5.585788     -2.984988      2.879348
  H       3.291348     -3.788771      2.439485
  H       1.610653     -4.067629      0.208643
  H       0.014092     -2.241523      0.744322
  H      -9.291462     -3.622533      5.706619
  H      -8.291445     -5.071346      5.962314
  H      -9.218327     -4.878892      4.454386
  H      -6.970297     -3.037973      5.435415
  H      -6.978405     -1.874654      3.408381
  H      -8.659915     -1.925739      3.991637
  H      -6.260749     -3.027579      1.426271
  H      -6.865308     -4.093332     -0.734766
  H      -8.480875     -6.583121     -3.976330
  H      -7.063272     -8.604138     -4.215189
  H      -6.054757     -9.677631     -2.199948
  H      -6.513535     -8.721450      0.060224
  H      -7.964441     -6.730598      0.305045
  H     -10.953271     -4.430549      0.584518
  H     -10.360073     -3.290040      2.709436
  H      -5.725313     -5.945715      7.304700
  H      -5.576922     -4.172948      7.232163
  H      -5.137708     -5.040902      8.729628
  H      -3.254566     -6.142406      7.535967
  H      -2.891514     -4.048336      8.717559
  H      -3.309488     -3.101737      7.283710
  H      -1.053333     -6.150984      7.421095
  H       1.309433     -6.083067      6.736717
  H       3.187477     -4.809399      8.567329
  H       4.467324     -6.707625      9.531147
  H       5.868046     -8.151601      8.057306
  H       5.963485     -7.689853      5.604812
  H       4.643857     -5.824248      4.637197
  H       1.032571     -1.812519      6.207681
  H      -1.362564     -1.900636      6.836588
  N      -4.298562     -2.561496      5.186284
  N      -4.836175     -1.502066      5.813070
  H      -5.751715     -1.183429      5.463627
  H      -4.193614     -0.719649      5.953957
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235251199827
  N      -3.592805     -3.590306      2.511283
  C      -3.436876     -4.616435      1.479759
  C      -3.389134     -6.003973      2.097050
  N      -4.449969     -6.134623      3.115328
  C      -5.796079     -6.266334      2.518514
  C      -6.845555     -5.749645      3.487821
  N      -6.381643     -4.496899      4.086934
  Mo     -4.445261     -4.130064      4.266042
  N      -3.660032     -5.374220      5.642380
  C      -3.198361     -6.669049      5.150792
  C      -4.162431     -7.202085      4.099045
  H      -3.137435     -7.405263      5.971424
  H      -2.176667     -6.600662      4.725763
  H      -5.111328     -7.463337      4.588045
  H      -3.772967     -8.104589      3.590709
  H      -7.784843     -5.612232      2.926452
  H      -7.057552     -6.507846      4.268673
  H      -5.819630     -5.647045      1.612442
  H      -5.996720     -7.313176      2.223306
  H      -2.498435     -4.469354      0.917768
  H      -4.256808     -4.557730      0.731421
  H      -2.425758     -6.127962      2.610416
  H      -3.478303     -6.793141      1.325891
  C      -3.946028     -1.117066      2.286871
  C      -2.999643     -2.305134      2.124358
  C      -1.669449     -2.051821      2.881960
  C      -0.648506     -3.118436      2.607100
  C      -0.491077     -4.209091      3.472522
  C       0.424274     -5.223589      3.188276
  C       1.185446     -5.176235      2.015378
  S       2.312076     -6.503445      1.651114
  C       3.913464     -5.808866      1.987053
  C       5.006284     -6.688021      1.891247
  C       6.297360     -6.229426      2.146983
  C       6.519765     -4.894213      2.499486
  C       5.432095     -4.024230      2.594237
  C       4.133537     -4.471806      2.342053
  C       1.024188     -4.101191      1.128967
  C       0.126811     -3.080869      1.436035
  C      -8.626934     -4.342954      5.208278
  C      -7.426085     -3.605930      4.608190
  C      -7.848504     -2.531893      3.556182
  C      -8.261530     -3.096984      2.229159
  C      -7.293824     -3.323933      1.234303
  C      -7.627475     -3.930026      0.027842
  C      -8.945099     -4.351513     -0.203817
  S      -9.405873     -5.122799     -1.736959
  C      -8.321553     -6.529386     -1.819947
  C      -8.067933     -7.068674     -3.090761
  C      -7.267970     -8.204093     -3.220797
  C      -6.698914     -8.803121     -2.093890
  C      -6.949119     -8.261014     -0.830264
  C      -7.762177     -7.136881     -0.686544
  C      -9.926382     -4.109167      0.765184
  C      -9.584891     -3.473640      1.960892
  C      -5.115999     -5.089710      7.630206
  C      -3.680725     -5.218310      7.102963
  C      -2.836940     -4.036995      7.613328
  C      -1.392923     -4.027094      7.184942
  C      -0.608458     -5.190538      7.153087
  C       0.731608     -5.159783      6.773175
  C       1.336876     -3.942484      6.432593
  S       2.994627     -3.814428      5.816072
  C       3.835070     -5.202780      6.542006
  C       3.789685     -5.453761      7.921965
  C       4.510073     -6.520372      8.456609
  C       5.299346     -7.327251      7.629218
  C       5.355954     -7.065453      6.259339
  C       4.618759     -6.013593      5.710357
  C       0.574282     -2.767435      6.473706
  C      -0.772500     -2.821140      6.830974
  H      -4.215192     -0.975563      3.340849
  H      -3.469234     -0.194457      1.921582
  H      -4.868507     -1.276279      1.711105
  H      -2.745515     -2.371560      1.049592
  H      -1.906765     -2.012145      3.956471
  H      -1.275829     -1.068026      2.578556
  H      -1.076880     -4.254136      4.392091
  H       0.563911     -6.049496      3.886944
  H       4.839074     -7.733780      1.624341
  H       7.135859     -6.924633      2.073837
  H       7.530450     -4.539202      2.704648
  H       5.587065     -2.982606      2.881761
  H       3.292850     -3.786878      2.442191
  H       1.612981     -4.065211      0.211029
  H       0.015688     -2.239730      0.746574
  H      -9.292345     -3.622161      5.704652
  H      -8.291887     -5.070465      5.961497
  H      -9.218152     -4.879104      4.453076
  H      -6.970815     -3.037664      5.434739
  H      -6.977478     -1.875026      3.406934
  H      -8.659173     -1.924783      3.989877
  H      -6.260456     -3.028118      1.425118
  H      -6.865431     -4.093976     -0.735909
  H      -8.491371     -6.590092     -3.975984
  H      -7.077183     -8.613429     -4.214521
  H      -6.063270     -9.683248     -2.199970
  H      -6.512884     -8.720564      0.059236
  H      -7.959920     -6.726922      0.304008
  H     -10.953343     -4.430139      0.583698
  H     -10.359732     -3.289591      2.708539
  H      -5.725044     -5.945006      7.304217
  H      -5.576212     -4.172156      7.234024
  H      -5.136898     -5.042289      8.730235
  H      -3.253991     -6.142099      7.535764
  H      -2.891444     -4.046253      8.716975
  H      -3.308867     -3.101593      7.281888
  H      -1.053674     -6.151519      7.419119
  H       1.309370     -6.083991      6.735862
  H       3.186658     -4.814711      8.568473
  H       4.465864     -6.714714      9.529904
  H       5.867812     -8.155929      8.054488
  H       5.965268     -7.689521      5.603008
  H       4.646514     -5.822265      4.637738
  H       1.034795     -1.812868      6.210959
  H      -1.360805     -1.900481      6.838414
  N      -4.299491     -2.561033      5.186503
  N      -4.838617     -1.501443      5.811822
  H      -5.753592     -1.183290      5.460392
  H      -4.196648     -0.718582      5.952977
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235252126727
  N      -3.592144     -3.589708      2.511328
  C      -3.435579     -4.615580      1.479614
  C      -3.388244     -6.003246      2.096636
  N      -4.449550     -6.133745      3.114477
  C      -5.795400     -6.265526      2.516909
  C      -6.845357     -5.748980      3.485848
  N      -6.381693     -4.496429      4.085464
  Mo     -4.445410     -4.129828      4.265670
  N      -3.660521     -5.373931      5.642119
  C      -3.198901     -6.668817      5.150442
  C      -4.162612     -7.201433      4.098218
  H      -3.138529     -7.405309      5.970881
  H      -2.176961     -6.600521      4.726010
  H      -5.111800     -7.462489      4.586755
  H      -3.773173     -8.103979      3.589951
  H      -7.784371     -5.611392      2.924137
  H      -7.057600     -6.507459      4.266370
  H      -5.818408     -5.646196      1.610845
  H      -5.995864     -7.312387      2.221643
  H      -2.496877     -4.468322      0.918113
  H      -4.255152     -4.556595      0.730892
  H      -2.425087     -6.127561      2.610328
  H      -3.477389     -6.792313      1.325383
  C      -3.945455     -1.116470      2.287627
  C      -2.998927     -2.304357      2.124935
  C      -1.668976     -2.051248      2.883026
  C      -0.647686     -3.117484      2.608032
  C      -0.490283     -4.208609      3.472920
  C       0.425477     -5.222679      3.188429
  C       1.187129     -5.174348      2.015842
  S       2.314286     -6.500996      1.651263
  C       3.915308     -5.805855      1.987762
  C       5.008559     -6.684302      1.891075
  C       6.299391     -6.225296      2.147464
  C       6.521070     -4.890385      2.501457
  C       5.432898     -4.021079      2.597040
  C       4.134644     -4.469064      2.344223
  C       1.025963     -4.098814      1.130047
  C       0.128116     -3.078951      1.437336
  C      -8.627168     -4.343015      5.206662
  C      -7.426282     -3.605687      4.606996
  C      -7.848520     -2.531379      3.555162
  C      -8.261211     -3.096271      2.227931
  C      -7.293409     -3.322426      1.232980
  C      -7.626811     -3.928544      0.026463
  C      -8.944166     -4.350820     -0.205211
  S      -9.404461     -5.122642     -1.738166
  C      -8.322831     -6.531344     -1.818658
  C      -8.072142     -7.074278     -3.088565
  C      -7.274130     -8.211212     -3.217053
  C      -6.704148     -8.808322     -2.089558
  C      -6.951455     -8.262599     -0.826943
  C      -7.762498     -7.136796     -0.684702
  C      -9.925567     -4.109132      0.763855
  C      -9.584394     -3.473546      1.959644
  C      -5.115625     -5.089349      7.630468
  C      -3.680552     -5.218091      7.102812
  C      -2.836559     -4.036786      7.612442
  C      -1.392432     -4.027218      7.184540
  C      -0.608373     -5.190862      7.151893
  C       0.731945     -5.160167      6.772700
  C       1.337818     -3.942832      6.433490
  S       2.996036     -3.814540      5.818282
  C       3.835033     -5.204865      6.542195
  C       3.789642     -5.457549      7.921860
  C       4.508831     -6.525658      8.455048
  C       5.296987     -7.332519      7.626517
  C       5.353622     -7.069051      6.256977
  C       4.617599     -6.015575      5.709444
  C       0.575472     -2.767566      6.475236
  C      -0.771410     -2.821152      6.831837
  H      -4.215914     -0.976258      3.341443
  H      -3.468196     -0.193387      1.924138
  H      -4.867175     -1.274954      1.710461
  H      -2.744560     -2.370456      1.050208
  H      -1.906574     -2.012075      3.957500
  H      -1.275504     -1.067214      2.580206
  H      -1.076534     -4.254286      4.392207
  H       0.565067     -6.049030      3.886619
  H       4.841960     -7.729870      1.623046
  H       7.138258     -6.919981      2.073593
  H       7.531556     -4.535083      2.707091
  H       5.587252     -2.979685      2.885730
  H       3.293575     -3.784740      2.445162
  H       1.615128     -4.062110      0.212378
  H       0.017015     -2.237436      0.748336
  H      -9.292879     -3.622470      5.702997
  H      -8.292021     -5.070459      5.959913
  H      -9.218084     -4.879292      4.451325
  H      -6.971233     -3.037850      5.433934
  H      -6.977482     -1.874457      3.406244
  H      -8.659380     -1.924442      3.988739
  H      -6.260218     -3.026037      1.423884
  H      -6.864702     -4.092050     -0.737333
  H      -8.496370     -6.597380     -3.974324
  H      -7.085634     -8.623314     -4.210073
  H      -6.070046     -9.689703     -2.194419
  H      -6.514411     -8.720563      0.062988
  H      -7.957851     -6.724052      0.305159
  H     -10.952343     -4.430693      0.582387
  H     -10.359303     -3.290066      2.707353
  H      -5.724927     -5.944247      7.303918
  H      -5.575581     -4.171347      7.235023
  H      -5.136355     -5.042775      8.730530
  H      -3.253664     -6.141913      7.535352
  H      -2.891015     -4.045107      8.716142
  H      -3.308362     -3.101487      7.280494
  H      -1.053792     -6.152020      7.416925
  H       1.309378     -6.084543      6.734878
  H       3.187493     -4.818594      8.569285
  H       4.464610     -6.721216      9.528122
  H       5.864508     -8.162448      8.050596
  H       5.962038     -7.692990      5.599691
  H       4.645587     -5.823118      4.637044
  H       1.036481     -1.812953      6.213502
  H      -1.359465     -1.900329      6.839873
  N      -4.300507     -2.560952      5.186564
  N      -4.840962     -1.501135      5.810318
  H      -5.755208     -1.183060      5.456941
  H      -4.199396     -0.718169      5.952630
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235253969588
  N      -3.591887     -3.588793      2.512306
  C      -3.434663     -4.614415      1.480452
  C      -3.387384     -6.002173      2.097244
  N      -4.449087     -6.132845      3.114661
  C      -5.794574     -6.265068      2.516317
  C      -6.845160     -5.748908      3.484771
  N      -6.381981     -4.496453      4.084802
  Mo     -4.445928     -4.129327      4.266317
  N      -3.660801     -5.373074      5.642680
  C      -3.199024     -6.668000      5.151059
  C      -4.162375     -7.200537      4.098498
  H      -3.139011     -7.404603      5.971427
  H      -2.176893     -6.599691      4.727105
  H      -5.111730     -7.461562      4.586738
  H      -3.772825     -8.103127      3.590400
  H      -7.784006     -5.611457      2.922749
  H      -7.057458     -6.507737      4.264953
  H      -5.817052     -5.645731      1.610235
  H      -5.994643     -7.311982      2.221008
  H      -2.495758     -4.466865      0.919361
  H      -4.253940     -4.555280      0.731397
  H      -2.424393     -6.126440      2.611256
  H      -3.476230     -6.791211      1.325941
  C      -3.945579     -1.115569      2.288931
  C      -2.998879     -2.303281      2.126036
  C      -1.668842     -2.050188      2.883976
  C      -0.647359     -3.116208      2.608684
  C      -0.489965     -4.207696      3.473130
  C       0.425926     -5.221522      3.188363
  C       1.187709     -5.172691      2.015887
  S       2.314734     -6.499347      1.650769
  C       3.915875     -5.804699      1.987778
  C       5.008854     -6.683435      1.890729
  C       6.299820     -6.225044      2.147721
  C       6.521831     -4.890430      2.502609
  C       5.433903     -4.020831      2.598431
  C       4.135553     -4.468199      2.345045
  C       1.026643     -4.096787      1.130543
  C       0.128669     -3.077081      1.438140
  C      -8.627638     -4.344133      5.205836
  C      -7.427009     -3.606204      4.606382
  C      -7.849513     -2.531986      3.554551
  C      -8.261581     -3.096874      2.227122
  C      -7.293498     -3.322196      1.232253
  C      -7.626464     -3.928122      0.025510
  C      -8.943534     -4.351031     -0.206522
  S      -9.403183     -5.122654     -1.739737
  C      -8.323061     -6.532503     -1.819200
  C      -8.075123     -7.077809     -3.088714
  C      -7.278215     -8.215505     -3.216809
  C      -6.706590     -8.811244     -2.089378
  C      -6.951202     -8.263248     -0.827268
  C      -7.761097     -7.136524     -0.685356
  C      -9.925186     -4.110191      0.762536
  C      -9.584524     -3.474821      1.958574
  C      -5.114968     -5.088063      7.631615
  C      -3.680137     -5.217056      7.103429
  C      -2.835822     -4.035738      7.612227
  C      -1.391667     -4.026617      7.184487
  C      -0.607930     -5.190443      7.151734
  C       0.732545     -5.160012      6.772845
  C       1.338813     -3.942819      6.433918
  S       2.997324     -3.814564      5.819410
  C       3.835394     -5.206102      6.542159
  C       3.790908     -5.459098      7.921810
  C       4.509219     -6.528243      8.454065
  C       5.295645     -7.335903      7.624625
  C       5.351410     -7.072119      6.255133
  C       4.616218     -6.017518      5.708552
  C       0.576653     -2.767352      6.475780
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  H      -4.216614     -0.976050      3.342669
  H      -3.468198     -0.192193      1.926345
  H      -4.866950     -1.273810      1.711125
  H      -2.744680     -2.369154      1.051256
  H      -1.906196     -2.011169      3.958520
  H      -1.275573     -1.066016      2.581321
  H      -1.076471     -4.253879      4.392217
  H       0.565431     -6.048192      3.886134
  H       4.842003     -7.728782      1.621994
  H       7.138454     -6.919983      2.073623
  H       7.532373     -4.535564      2.708704
  H       5.588535     -2.979648      2.887737
  H       3.294689     -3.783673      2.446310
  H       1.615927     -4.059730      0.212965
  H       0.017559     -2.235290      0.749484
  H      -9.293851     -3.623908      5.701966
  H      -8.292202     -5.071244      5.959286
  H      -9.218085     -4.880843      4.450438
  H      -6.972320     -3.038392      5.433510
  H      -6.978872     -1.874498      3.405864
  H      -8.660890     -1.925625      3.987985
  H      -6.260494     -3.025325      1.423403
  H      -6.864140     -4.090966     -0.738219
  H      -8.500699     -6.602152     -3.974501
  H      -7.091908     -8.629356     -4.209517
  H      -6.073346     -9.693274     -2.193928
  H      -6.512858     -8.720077      0.062606
  H      -7.954247     -6.722121      0.304240
  H     -10.951782     -4.432168      0.580795
  H     -10.359646     -3.291925      2.706201
  H      -5.724409     -5.942869      7.305063
  H      -5.574827     -4.169924      7.236374
  H      -5.135494     -5.041654      8.731674
  H      -3.253049     -6.140798      7.535900
  H      -2.889869     -4.043464      8.716002
  H      -3.307508     -3.100440      7.280103
  H      -1.053410     -6.151626      7.416560
  H       1.309708     -6.084593      6.735184
  H       3.190124     -4.819620      8.569988
  H       4.465691     -6.723963      9.527140
  H       5.862511     -8.166669      8.047941
  H       5.958465     -7.696528      5.597035
  H       4.643616     -5.824840      4.636168
  H       1.037987     -1.812814      6.214324
  H      -1.358053     -1.899669      6.840360
  N      -4.302061     -2.560555      5.187577
  N      -4.843979     -1.500511      5.809662
  H      -5.757583     -1.182621      5.454534
  H      -4.202869     -0.717482      5.953564
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235255668338
  N      -3.591412     -3.587924      2.513429
  C      -3.433715     -4.613257      1.481377
  C      -3.386538     -6.001160      2.097829
  N      -4.448702     -6.132124      3.114736
  C      -5.793797     -6.264639      2.515542
  C      -6.845067     -5.748805      3.483512
  N      -6.382330     -4.496501      4.084133
  Mo     -4.446481     -4.128993      4.266965
  N      -3.661012     -5.372307      5.643030
  C      -3.199120     -6.667328      5.151568
  C      -4.162187     -7.199760      4.098673
  H      -3.139599     -7.403962      5.971939
  H      -2.176777     -6.599152      4.728125
  H      -5.111675     -7.460709      4.586718
  H      -3.772606     -8.102448      3.590771
  H      -7.783751     -5.611395      2.921213
  H      -7.057530     -6.508089      4.263229
  H      -5.815609     -5.645210      1.609494
  H      -5.993540     -7.311561      2.220068
  H      -2.494604     -4.465495      0.920673
  H      -4.252710     -4.553855      0.732007
  H      -2.423747     -6.125336      2.612242
  H      -3.474964     -6.790128      1.326424
  C      -3.945464     -1.114710      2.290599
  C      -2.998586     -2.302249      2.127380
  C      -1.668488     -2.049114      2.885108
  C      -0.646729     -3.114695      2.609248
  C      -0.489391     -4.206793      3.472915
  C       0.426639     -5.220331      3.187553
  C       1.188607     -5.170581      2.015213
  S       2.315582     -6.497032      1.648961
  C       3.916685     -5.802942      1.987214
  C       5.009506     -6.681840      1.889664
  C       6.300468     -6.224067      2.147860
  C       6.522558     -4.889894      2.504414
  C       5.434801     -4.020165      2.600573
  C       4.136456     -4.466904      2.345998
  C       1.027712     -4.093956      1.130734
  C       0.129601     -3.074560      1.438937
  C      -8.627938     -4.345317      5.205487
  C      -7.427769     -3.606773      4.605846
  C      -7.850978     -2.532770      3.554092
  C      -8.262280     -3.097569      2.226380
  C      -7.293873     -3.321709      1.231576
  C      -7.626278     -3.927353      0.024511
  C      -8.942980     -4.351124     -0.207949
  S      -9.401641     -5.122457     -1.741603
  C      -8.323272     -6.533665     -1.819686
  C      -8.077769     -7.081396     -3.088725
  C      -7.282131     -8.219974     -3.216176
  C      -6.709301     -8.814460     -2.088633
  C      -6.951507     -8.264147     -0.827124
  C      -7.760115     -7.136355     -0.685805
  C      -9.924925     -4.111496      0.761141
  C      -9.584909     -3.476461      1.957509
  C      -5.114109     -5.086589      7.632580
  C      -3.679546     -5.215938      7.103780
  C      -2.834864     -4.034607      7.611786
  C      -1.390686     -4.025985      7.184105
  C      -0.607139     -5.189904      7.152026
  C       0.733503     -5.159805      6.773509
  C       1.340067     -3.942901      6.434210
  S       2.998887     -3.815013      5.820360
  C       3.835638     -5.207906      6.542180
  C       3.792674     -5.460324      7.921994
  C       4.509765     -6.530626      8.453567
  C       5.293486     -7.340042      7.623280
  C       5.347806     -7.076845      6.253645
  C       4.613773     -6.021027      5.707758
  C       0.577922     -2.767313      6.475219
  C      -0.768979     -2.820256      6.831252
  H      -4.216809     -0.975707      3.344302
  H      -3.468110     -0.191093      1.928602
  H      -4.866642     -1.272900      1.712457
  H      -2.744595     -2.367771      1.052527
  H      -1.905479     -2.010493      3.959754
  H      -1.275539     -1.064704      2.582785
  H      -1.076129     -4.253910      4.391825
  H       0.566037     -6.047596      3.884656
  H       4.842591     -7.726835      1.619608
  H       7.138946     -6.919159      2.073478
  H       7.533045     -4.535445      2.711496
  H       5.589561     -2.979321      2.891033
  H       3.295697     -3.782297      2.447602
  H       1.617221     -4.056188      0.213327
  H       0.018519     -2.232232      0.750938
  H      -9.294558     -3.625349      5.701452
  H      -8.292050     -5.071983      5.959164
  H      -9.218059     -4.882561      4.450209
  H      -6.973279     -3.038764      5.432931
  H      -6.981070     -1.874270      3.405600
  H      -8.663097     -1.927377      3.987513
  H      -6.261102     -3.024199      1.422968
  H      -6.863699     -4.089258     -0.739172
  H      -8.504342     -6.606904     -3.974671
  H      -7.097802     -8.635611     -4.208508
  H      -6.077025     -9.697245     -2.192685
  H      -6.512213     -8.719876      0.062846
  H      -7.951277     -6.720283      0.303476
  H     -10.951264     -4.434105      0.579082
  H     -10.360271     -3.294466      2.705108
  H      -5.723620     -5.941553      7.306539
  H      -5.573995     -4.168585      7.237066
  H      -5.134364     -5.039732      8.732607
  H      -3.252239     -6.139558      7.536258
  H      -2.888478     -4.041959      8.715622
  H      -3.306337     -3.099251      7.279521
  H      -1.052545     -6.151011      7.417240
  H       1.310487     -6.084542      6.736782
  H       3.194075     -4.819564      8.570923
  H       4.467390     -6.725816      9.526783
  H       5.859456     -8.171700      8.046052
  H       5.952783     -7.702446      5.594761
  H       4.640098     -5.828764      4.635287
  H       1.039408     -1.812927      6.213456
  H      -1.356687     -1.899195      6.839130
  N      -4.303715     -2.560333      5.188703
  N      -4.847416     -1.499683      5.808150
  H      -5.759918     -1.181759      5.450360
  H      -4.206612     -0.716920      5.954709
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235257828380
  N      -3.590493     -3.586201      2.514951
  C      -3.432341     -4.611041      1.482507
  C      -3.385131     -5.999198      2.098342
  N      -4.447885     -6.130961      3.114512
  C      -5.792455     -6.263786      2.514303
  C      -6.844570     -5.748676      3.481748
  N      -6.382582     -4.496566      4.083318
  Mo     -4.446999     -4.128295      4.267720
  N      -3.661072     -5.371295      5.643165
  C      -3.198925     -6.666342      5.151836
  C      -4.161520     -7.198613      4.098381
  H      -3.140109     -7.403037      5.972197
  H      -2.176289     -6.598271      4.729112
  H      -5.111127     -7.459720      4.586136
  H      -3.771717     -8.101273      3.590586
  H      -7.783086     -5.611361      2.919111
  H      -7.057235     -6.508576      4.260821
  H      -5.813632     -5.644058      1.608437
  H      -5.991669     -7.310663      2.218340
  H      -2.492999     -4.462958      0.922253
  H      -4.251013     -4.551327      0.732790
  H      -2.422602     -6.123131      2.613311
  H      -3.472772     -6.787949      1.326640
  C      -3.945065     -1.113034      2.292747
  C      -2.997903     -2.300345      2.129263
  C      -1.667756     -2.047139      2.886781
  C      -0.645739     -3.112225      2.609954
  C      -0.488601     -4.205302      3.472359
  C       0.427377     -5.218574      3.185967
  C       1.189511     -5.167628      2.013801
  S       2.316054     -6.494059      1.645832
  C       3.917398     -5.801555      1.986147
  C       5.009584     -6.681328      1.888611
  C       6.300711     -6.224989      2.148487
  C       6.523562     -4.891366      2.506741
  C       5.436507     -4.020812      2.602769
  C       4.137957     -4.466101      2.346485
  C       1.028958     -4.089880      1.130617
  C       0.130921     -3.070745      1.439888
  C      -8.628026     -4.347817      5.205143
  C      -7.428781     -3.607932      4.605311
  C      -7.853478     -2.534185      3.553923
  C      -8.263866     -3.098684      2.225797
  C      -7.295076     -3.320951      1.230966
  C      -7.626671     -3.926157      0.023425
  C      -8.942844     -4.351296     -0.209493
  S      -9.400010     -5.122264     -1.743809
  C      -8.323562     -6.535022     -1.820027
  C      -8.079878     -7.085192     -3.088441
  C      -7.285675     -8.224808     -3.214808
  C      -6.712401     -8.818187     -2.086852
  C      -6.952792     -8.265546     -0.826078
  C      -7.759966     -7.136525     -0.685800
  C      -9.925147     -4.113559      0.759704
  C      -9.586019     -3.479040      1.956552
  C      -5.113382     -5.085106      7.633211
  C      -3.679014     -5.214715      7.103941
  C      -2.833934     -4.033534      7.611601
  C      -1.389730     -4.025520      7.183830
  C      -0.606460     -5.189614      7.152316
  C       0.734264     -5.159978      6.773892
  C       1.341115     -3.943366      6.434128
  S       3.000173     -3.815948      5.820758
  C       3.835869     -5.209810      6.542029
  C       3.794271     -5.461408      7.922023
  C       4.510327     -6.532643      8.453180
  C       5.291610     -7.343727      7.622255
  C       5.344596     -7.081356      6.252425
  C       4.611552     -6.024590      5.706984
  C       0.579183     -2.767596      6.474505
  C      -0.767720     -2.820073      6.830490
  H      -4.216362     -0.974111      3.346445
  H      -3.468007     -0.189279      1.930721
  H      -4.866252     -1.271571      1.714694
  H      -2.744023     -2.365410      1.054348
  H      -1.904319     -2.009166      3.961551
  H      -1.275165     -1.062433      2.584948
  H      -1.075536     -4.253775      4.391032
  H       0.566503     -6.046704      3.882062
  H       4.842041     -7.725875      1.617221
  H       7.138626     -6.920768      2.074201
  H       7.534123     -4.537952      2.715238
  H       5.591960     -2.980403      2.894423
  H       3.297695     -3.780853      2.447981
  H       1.618665     -4.051142      0.213378
  H       0.020006     -2.227566      0.752903
  H      -9.295400     -3.628499      5.701045
  H      -8.291290     -5.073981      5.958920
  H      -9.217569     -4.885801      4.449927
  H      -6.974650     -3.039501      5.432290
  H      -6.984762     -1.874055      3.405630
  H      -8.666610     -1.930343      3.987625
  H      -6.262633     -3.022450      1.422604
  H      -6.863793     -4.086608     -0.740262
  H      -8.506826     -6.611744     -3.974769
  H      -7.102830     -8.642246     -4.206663
  H      -6.081228     -9.701846     -2.190096
  H      -6.513190     -8.720255      0.064264
  H      -7.949597     -6.718754      0.303052
  H     -10.951079     -4.437262      0.577266
  H     -10.361635     -3.298567      2.704248
  H      -5.722890     -5.940350      7.307872
  H      -5.573386     -4.167384      7.237200
  H      -5.133380     -5.037541      8.733197
  H      -3.251614     -6.138300      7.536372
  H      -2.887282     -4.040825      8.715451
  H      -3.305056     -3.098041      7.279190
  H      -1.051923     -6.150601      7.417871
  H       1.310971     -6.084945      6.737913
  H       3.197647     -4.819391      8.571518
  H       4.469001     -6.727183      9.526556
  H       5.856842     -8.176052      8.044718
  H       5.947719     -7.708121      5.592957
  H       4.636757     -5.832774      4.634400
  H       1.040819     -1.813381      6.212385
  H      -1.355215     -1.898872      6.838032
  N      -4.305726     -2.559790      5.190250
  N      -4.851870     -1.498171      5.805766
  H      -5.762676     -1.180202      5.443918
  H      -4.211385     -0.715897      5.955971
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235259837013
  N      -3.589362     -3.584377      2.516840
  C      -3.431287     -4.608748      1.483925
  C      -3.383945     -5.997195      2.099048
  N      -4.447229     -6.129923      3.114499
  C      -5.791386     -6.262883      2.513524
  C      -6.844233     -5.748360      3.480573
  N      -6.382974     -4.496373      4.083129
  Mo     -4.447550     -4.127648      4.268664
  N      -3.661110     -5.370378      5.643296
  C      -3.198720     -6.665489      5.152197
  C      -4.160919     -7.197594      4.098220
  H      -3.140699     -7.402170      5.972613
  H      -2.175784     -6.597579      4.730199
  H      -5.110568     -7.458930      4.585792
  H      -3.770882     -8.100180      3.590450
  H      -7.782552     -5.611052      2.917574
  H      -7.057242     -6.508726      4.259091
  H      -5.812186     -5.642885      1.607827
  H      -5.990147     -7.309704      2.217066
  H      -2.491887     -4.460468      0.923790
  H      -4.249878     -4.548714      0.734129
  H      -2.421657     -6.120861      2.614536
  H      -3.470753     -6.785641      1.326946
  C      -3.944317     -1.111250      2.295287
  C      -2.996974     -2.298414      2.131466
  C      -1.666680     -2.045010      2.888598
  C      -0.644478     -3.109541      2.610588
  C      -0.487647     -4.203778      3.471530
  C       0.428074     -5.216924      3.183786
  C       1.190226     -5.164625      2.011687
  S       2.316133     -6.491005      1.641435
  C       3.917662     -5.800320      1.984425
  C       5.009284     -6.680873      1.886981
  C       6.300459     -6.225860      2.148730
  C       6.523940     -4.892819      2.508878
  C       5.437527     -4.021540      2.604808
  C       4.138858     -4.465486      2.346573
  C       1.030099     -4.085526      1.130050
  C       0.132363     -3.066592      1.440697
  C      -8.628183     -4.349684      5.205585
  C      -7.429889     -3.608694      4.605202
  C      -7.856249     -2.535547      3.553902
  C      -8.265623     -3.100159      2.225516
  C      -7.296369     -3.320755      1.230787
  C      -7.627012     -3.925772      0.022851
  C      -8.942674     -4.352259     -0.210532
  S      -9.398204     -5.122739     -1.745632
  C      -8.322937     -6.536483     -1.820386
  C      -8.080491     -7.088501     -3.088275
  C      -7.287245     -8.228824     -3.213724
  C      -6.713680     -8.821293     -2.085400
  C      -6.952810     -8.266865     -0.825218
  C      -7.758983     -7.136966     -0.685821
  C      -9.925412     -4.116273      0.758630
  C      -9.587267     -3.482053      1.955871
  C      -5.112668     -5.083636      7.633833
  C      -3.678486     -5.213475      7.104111
  C      -2.833003     -4.032444      7.611560
  C      -1.388795     -4.025103      7.183538
  C      -0.605736     -5.189345      7.152929
  C       0.734993     -5.160281      6.774442
  C       1.342067     -3.944042      6.433776
  S       3.001318     -3.817278      5.820731
  C       3.835841     -5.212141      6.541556
  C       3.795866     -5.462363      7.921828
  C       4.510810     -6.534450      8.452878
  C       5.289323     -7.347619      7.621468
  C       5.340754     -7.086642      6.251317
  C       4.608775     -6.029070      5.706016
  C       0.580367     -2.768105      6.473175
  C      -0.766575     -2.820051      6.829227
  H      -4.214635     -0.971621      3.349110
  H      -3.467923     -0.187613      1.932092
  H      -4.866036     -1.270587      1.718280
  H      -2.743315     -2.363079      1.056462
  H      -1.902686     -2.007774      3.963517
  H      -1.274538     -1.060001      2.587170
  H      -1.074724     -4.253640      4.390044
  H       0.566886     -6.046112      3.878716
  H       4.841198     -7.724960      1.614168
  H       7.137892     -6.922226      2.074540
  H       7.534524     -4.540412      2.718974
  H       5.593538     -2.981616      2.897893
  H       3.299013     -3.779691      2.447842
  H       1.619921     -4.045694      0.212932
  H       0.021690     -2.222386      0.754934
  H      -9.296313     -3.630836      5.701155
  H      -8.290594     -5.075095      5.959702
  H      -9.217163     -4.888706      4.450659
  H      -6.976002     -3.039455      5.431760
  H      -6.988812     -1.873698      3.405617
  H      -8.670413     -1.933184      3.987728
  H      -6.264281     -3.021130      1.422634
  H      -6.863799     -4.084838     -0.740787
  H      -8.507735     -6.615916     -3.974929
  H      -7.105411     -8.647657     -4.205179
  H      -6.083294     -9.705586     -2.187995
  H      -6.513062     -8.720720      0.065488
  H      -7.947529     -6.717876      0.302683
  H     -10.950922     -4.441050      0.575724
  H     -10.363186     -3.302933      2.703577
  H      -5.722247     -5.939215      7.309500
  H      -5.572890     -4.166298      7.237211
  H      -5.132183     -5.035118      8.733780
  H      -3.251080     -6.137070      7.536498
  H      -2.886444     -4.039576      8.715361
  H      -3.303702     -3.096903      7.278572
  H      -1.051301     -6.150091      7.419206
  H       1.311424     -6.085444      6.739363
  H       3.201489     -4.818667      8.571719
  H       4.470734     -6.727960      9.526485
  H       5.853762     -8.180522      8.043872
  H       5.941807     -7.715008      5.591485
  H       4.632659     -5.838109      4.633260
  H       1.042045     -1.814115      6.210331
  H      -1.353878     -1.898728      6.836029
  N      -4.307950     -2.559267      5.192197
  N      -4.857266     -1.496124      5.802125
  H      -5.765584     -1.178094      5.434317
  H      -4.217097     -0.714515      5.956799
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235262053291
  N      -3.587942     -3.582026      2.518587
  C      -3.430215     -4.605861      1.485068
  C      -3.382494     -5.994638      2.099349
  N      -4.446212     -6.128646      3.114114
  C      -5.790038     -6.261731      2.512621
  C      -6.843476     -5.748025      3.479406
  N      -6.383153     -4.496065      4.082921
  Mo     -4.447857     -4.126731      4.269329
  N      -3.661054     -5.369539      5.643099
  C      -3.198216     -6.664548      5.152070
  C      -4.159858     -7.196513      4.097475
  H      -3.140834     -7.401312      5.972446
  H      -2.175009     -6.596503      4.730791
  H      -5.109527     -7.458399      4.584719
  H      -3.769304     -8.098793      3.589535
  H      -7.781589     -5.610842      2.916005
  H      -7.056705     -6.508688      4.257545
  H      -5.810873     -5.641416      1.607143
  H      -5.988276     -7.308494      2.215579
  H      -2.490934     -4.457304      0.924789
  H      -4.248945     -4.545620      0.735439
  H      -2.420401     -6.118007      2.615269
  H      -3.468396     -6.782630      1.326673
  C      -3.943068     -1.108918      2.297713
  C      -2.995703     -2.296039      2.133527
  C      -1.665204     -2.042612      2.890339
  C      -0.643085     -3.106904      2.611123
  C      -0.486705     -4.202250      3.470700
  C       0.428422     -5.215544      3.181626
  C       1.190447     -5.162242      2.009516
  S       2.315428     -6.488833      1.637218
  C       3.917402     -5.800455      1.982831
  C       5.008144     -6.682233      1.886177
  C       6.299524     -6.228827      2.149494
  C       6.524147     -4.896227      2.510604
  C       5.438656     -4.023749      2.605925
  C       4.139743     -4.466071      2.346004
  C       1.030857     -4.081906      1.129248
  C       0.133730     -3.062863      1.441260
  C      -8.628139     -4.352306      5.205929
  C      -7.430948     -3.609723      4.605317
  C      -7.859284     -2.536970      3.554380
  C      -8.267918     -3.101570      2.225779
  C      -7.298386     -3.320238      1.230911
  C      -7.628140     -3.925188      0.022688
  C      -8.943240     -4.353418     -0.210789
  S      -9.397366     -5.123832     -1.746388
  C      -8.322281     -6.537817     -1.819950
  C      -8.079417     -7.090568     -3.087410
  C      -7.286324     -8.231112     -3.211883
  C      -6.713377     -8.823088     -2.082994
  C      -6.952878     -8.267888     -0.823222
  C      -7.758846     -7.137723     -0.684794
  C      -9.926286     -4.119357      0.758478
  C      -9.589013     -3.485262      1.956022
  C      -5.112413     -5.082906      7.633929
  C      -3.678302     -5.212665      7.104032
  C      -2.832562     -4.031846      7.611691
  C      -1.388388     -4.024994      7.183337
  C      -0.605572     -5.189438      7.152930
  C       0.735057     -5.160850      6.774143
  C       1.342317     -3.944795      6.433083
  S       3.001614     -3.818506      5.820087
  C       3.835630     -5.213717      6.540841
  C       3.796100     -5.463264      7.921219
  C       4.510553     -6.535647      8.452433
  C       5.288050     -7.349657      7.620952
  C       5.338998     -7.089375      6.250627
  C       4.607509     -6.031562      5.705220
  C       0.580975     -2.768703      6.472155
  C      -0.765973     -2.820214      6.828521
  H      -4.211529     -0.967858      3.351797
  H      -3.467602     -0.185658      1.932348
  H      -4.865800     -1.269328      1.722615
  H      -2.742178     -2.360361      1.058458
  H      -1.900773     -2.006069      3.965376
  H      -1.273343     -1.057403      2.589239
  H      -1.073824     -4.252986      4.389078
  H       0.566797     -6.045653      3.875519
  H       4.839083     -7.726000      1.612739
  H       7.136260     -6.926089      2.075804
  H       7.534904     -4.545097      2.722013
  H       5.595555     -2.984205      2.899867
  H       3.300555     -3.779375      2.446666
  H       1.620612     -4.041269      0.212124
  H       0.023431     -2.217715      0.756596
  H      -9.297219     -3.634339      5.701489
  H      -8.289525     -5.077275      5.960010
  H      -9.216430     -4.892185      4.451063
  H      -6.977439     -3.039805      5.431610
  H      -6.993096     -1.873447      3.406052
  H      -8.674323     -1.936093      3.988597
  H      -6.266711     -3.019162      1.422749
  H      -6.864732     -4.082768     -0.741050
  H      -8.506225     -6.618398     -3.974497
  H      -7.104137     -8.650555     -4.203014
  H      -6.083180     -9.707598     -2.184900
  H      -6.513673     -8.721268      0.067991
  H      -7.947602     -6.717976      0.303385
  H     -10.951300     -4.445578      0.575376
  H     -10.365082     -3.307739      2.703957
  H      -5.722090     -5.938650      7.310239
  H      -5.572872     -4.165793      7.237078
  H      -5.131436     -5.033903      8.733872
  H      -3.251014     -6.136405      7.536239
  H      -2.886439     -4.038894      8.715399
  H      -3.302970     -3.096348      7.278007
  H      -1.051438     -6.149955      7.419541
  H       1.311213     -6.086190      6.739080
  H       3.202520     -4.818795      8.571076
  H       4.470871     -6.728727      9.526128
  H       5.852131     -8.182739      8.043493
  H       5.939323     -7.718524      5.590878
  H       4.630845     -5.840885      4.632401
  H       1.042710     -1.814871      6.208850
  H      -1.353035     -1.898744      6.834940
  N      -4.310181     -2.558463      5.194008
  N      -4.863073     -1.493657      5.797646
  H      -5.768407     -1.175632      5.422701
  H      -4.223324     -0.712638      5.956632
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235263184723
  N      -3.587158     -3.580972      2.520066
  C      -3.430376     -4.604652      1.486190
  C      -3.382341     -5.993603      2.100016
  N      -4.446093     -6.128239      3.114600
  C      -5.789957     -6.261218      2.513257
  C      -6.843475     -5.747638      3.480019
  N      -6.383579     -4.495496      4.083737
  Mo     -4.448202     -4.126356      4.270127
  N      -3.661342     -5.369312      5.643485
  C      -3.198235     -6.664273      5.152541
  C      -4.159638     -7.196254      4.097727
  H      -3.140988     -7.401037      5.972920
  H      -2.174948     -6.596026      4.731507
  H      -5.109281     -7.458521      4.584805
  H      -3.768723     -8.098287      3.589614
  H      -7.781427     -5.610537      2.916337
  H      -7.056840     -6.508063      4.258313
  H      -5.811152     -5.640903      1.607790
  H      -5.988130     -7.307973      2.216104
  H      -2.491496     -4.456096      0.925240
  H      -4.249638     -4.544336      0.737154
  H      -2.420260     -6.116934      2.615959
  H      -3.467967     -6.781263      1.326954
  C      -3.941912     -1.107776      2.299399
  C      -2.994913     -2.295129      2.134847
  C      -1.664038     -2.041713      2.891137
  C      -0.642232     -3.106073      2.611209
  C      -0.486142     -4.201885      3.470259
  C       0.428350     -5.215558      3.180452
  C       1.189982     -5.162034      2.008084
  S       2.314221     -6.488853      1.634618
  C       3.916463     -5.801639      1.981360
  C       5.006804     -6.683908      1.885152
  C       6.298280     -6.231042      2.148824
  C       6.523451     -4.898561      2.509953
  C       5.438316     -4.025571      2.605059
  C       4.139324     -4.467354      2.344717
  C       1.030650     -4.081204      1.128352
  C       0.134170     -3.061832      1.441110
  C      -8.628575     -4.352524      5.206840
  C      -7.431705     -3.609562      4.606040
  C      -7.860774     -2.537288      3.554831
  C      -8.269015     -3.102476      2.226384
  C      -7.299303     -3.320668      1.231579
  C      -7.628532     -3.926104      0.023469
  C      -8.943385     -4.355204     -0.209923
  S      -9.397098     -5.125855     -1.745535
  C      -8.320166     -6.538445     -1.819662
  C      -8.075777     -7.090015     -3.087264
  C      -7.281350     -8.229685     -3.211874
  C      -6.708693     -8.821760     -2.082942
  C      -6.949710     -8.267648     -0.822936
  C      -7.756949     -7.138455     -0.684381
  C      -9.926648     -4.121623      0.759206
  C      -9.589834     -3.487062      1.956660
  C      -5.112617     -5.082666      7.634505
  C      -3.678573     -5.212369      7.104528
  C      -2.832719     -4.031576      7.612182
  C      -1.388639     -4.024876      7.183536
  C      -0.605882     -5.189409      7.153152
  C       0.734568     -5.161073      6.773909
  C       1.341829     -3.945110      6.432417
  S       3.000937     -3.819150      5.818864
  C       3.834977     -5.214307      6.539692
  C       3.795675     -5.463396      7.920150
  C       4.510162     -6.535621      8.451659
  C       5.287482     -7.349907      7.620294
  C       5.338197     -7.090094      6.249844
  C       4.606676     -6.032490      5.704182
  C       0.580686     -2.768953      6.471485
  C      -0.766226     -2.820256      6.828272
  H      -4.207757     -0.964740      3.353863
  H      -3.467367     -0.185170      1.931186
  H      -4.866079     -1.269191      1.726894
  H      -2.741730     -2.359505      1.059695
  H      -1.899189     -2.005381      3.966268
  H      -1.272337     -1.056489      2.589911
  H      -1.073179     -4.252376      4.388713
  H       0.566526     -6.046057      3.873953
  H       4.837253     -7.727633      1.611843
  H       7.134764     -6.928631      2.075344
  H       7.534335     -4.547953      2.721621
  H       5.595554     -2.986137      2.899201
  H       3.300394     -3.780317      2.445114
  H       1.620104     -4.040448      0.211042
  H       0.024070     -2.216309      0.756877
  H      -9.298061     -3.634805      5.702199
  H      -8.289648     -5.077213      5.961058
  H      -9.216566     -4.892907      4.452099
  H      -6.978360     -3.039124      5.432057
  H      -6.994989     -1.873246      3.406276
  H      -8.676086     -1.936707      3.988912
  H      -6.267866     -3.018687      1.423336
  H      -6.865021     -4.083281     -0.740244
  H      -8.502416     -6.617670     -3.974335
  H      -7.097898     -8.648317     -4.203113
  H      -6.077532     -9.705569     -2.184988
  H      -6.510771     -8.721185      0.068328
  H      -7.946938     -6.719463      0.303886
  H     -10.951432     -4.448523      0.576060
  H     -10.366012     -3.309887      2.704565
  H      -5.722540     -5.938325      7.311088
  H      -5.573179     -4.165534      7.237829
  H      -5.131144     -5.033660      8.734471
  H      -3.251399     -6.136217      7.536629
  H      -2.887061     -4.038310      8.715819
  H      -3.303131     -3.096275      7.277774
  H      -1.051985     -6.149716      7.420143
  H       1.310643     -6.086424      6.738569
  H       3.202193     -4.818591      8.569775
  H       4.470709     -6.728418      9.525410
  H       5.851590     -8.182867      8.043037
  H       5.938420     -7.719660      5.590398
  H       4.629780     -5.842115      4.631308
  H       1.042379     -1.815224      6.207744
  H      -1.353178     -1.898718      6.834425
  N      -4.311940     -2.558047      5.195495
  N      -4.867759     -1.491760      5.793861
  H      -5.770379     -1.173666      5.412521
  H      -4.228340     -0.711081      5.955740
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235263616465
  N      -3.586801     -3.580569      2.520869
  C      -3.430760     -4.604230      1.486807
  C      -3.382467     -5.993252      2.100426
  N      -4.446061     -6.128130      3.115103
  C      -5.790045     -6.261103      2.514055
  C      -6.843462     -5.747571      3.480838
  N      -6.383844     -4.495191      4.084352
  Mo     -4.448403     -4.126146      4.270614
  N      -3.661671     -5.369292      5.643956
  C      -3.198241     -6.664113      5.152940
  C      -4.159461     -7.196280      4.098096
  H      -3.140622     -7.400905      5.973268
  H      -2.175024     -6.595425      4.731822
  H      -5.109096     -7.458890      4.584987
  H      -3.768181     -8.098075      3.589849
  H      -7.781355     -5.610706      2.917014
  H      -7.056672     -6.507658      4.259478
  H      -5.811595     -5.640865      1.608549
  H      -5.988265     -7.307881      2.216964
  H      -2.492267     -4.455644      0.925236
  H      -4.250529     -4.543948      0.738331
  H      -2.420300     -6.116676      2.616180
  H      -3.468163     -6.780695      1.327136
  C      -3.941042     -1.107260      2.300145
  C      -2.994502     -2.294900      2.135315
  C      -1.663303     -2.041696      2.891230
  C      -0.641916     -3.106415      2.611074
  C      -0.485967     -4.202141      3.470284
  C       0.427992     -5.216250      3.180434
  C       1.189231     -5.163198      2.007789
  S       2.313002     -6.490360      1.634342
  C       3.915535     -5.803555      1.980738
  C       5.005574     -6.686170      1.884943
  C       6.297242     -6.233489      2.148103
  C       6.522907     -4.900882      2.508325
  C       5.437990     -4.027504      2.603177
  C       4.138878     -4.469104      2.343351
  C       1.029979     -4.082532      1.127841
  C       0.134003     -3.062694      1.440657
  C      -8.629002     -4.352736      5.207233
  C      -7.432156     -3.609525      4.606703
  C      -7.861347     -2.537302      3.555387
  C      -8.269620     -3.102752      2.227085
  C      -7.299956     -3.320811      1.232187
  C      -7.629057     -3.926661      0.024285
  C      -8.943791     -4.356304     -0.208821
  S      -9.397807     -5.127521     -1.744033
  C      -8.318633     -6.538371     -1.819225
  C      -8.071988     -7.087914     -3.087189
  C      -7.275820     -8.226401     -3.212260
  C      -6.703737     -8.819018     -2.083379
  C      -6.947005     -8.266820     -0.822907
  C      -7.755982     -7.138993     -0.683925
  C      -9.927069     -4.122771      0.760301
  C      -9.590336     -3.487757      1.957578
  C      -5.113091     -5.082852      7.635021
  C      -3.679072     -5.212449      7.105090
  C      -2.833247     -4.031584      7.612626
  C      -1.389256     -4.024760      7.183857
  C      -0.606496     -5.189338      7.153138
  C       0.733802     -5.161020      6.773522
  C       1.341001     -3.945009      6.431977
  S       2.999826     -3.819148      5.817698
  C       3.834443     -5.213761      6.538817
  C       3.794596     -5.463220      7.919201
  C       4.509641     -6.534949      8.450890
  C       5.288096     -7.348448      7.619766
  C       5.339298     -7.088266      6.249385
  C       4.607238     -6.031150      5.703561
  C       0.579936     -2.768847      6.471419
  C      -0.766896     -2.820138      6.828569
  H      -4.204616     -0.962565      3.354954
  H      -3.467137     -0.185248      1.929616
  H      -4.866449     -1.269313      1.729846
  H      -2.741582     -2.359455      1.060117
  H      -1.898244     -2.005250      3.966402
  H      -1.271538     -1.056573      2.589776
  H      -1.072864     -4.251642      4.388840
  H       0.566096     -6.046602      3.874106
  H       4.835607     -7.730030      1.612407
  H       7.133552     -6.931313      2.074846
  H       7.533972     -4.550505      2.719495
  H       5.595522     -2.987955      2.896748
  H       3.300149     -3.781802      2.443625
  H       1.619083     -4.042225      0.210288
  H       0.023996     -2.217310      0.756242
  H      -9.298644     -3.635286      5.702760
  H      -8.290016     -5.077612      5.961254
  H      -9.216886     -4.893044      4.452352
  H      -6.979022     -3.039085      5.432818
  H      -6.995487     -1.873370      3.406692
  H      -8.676563     -1.936581      3.989436
  H      -6.268649     -3.018283      1.423800
  H      -6.865589     -4.083801     -0.739475
  H      -8.498166     -6.614968     -3.974154
  H      -7.090531     -8.643566     -4.203771
  H      -6.071228     -9.701829     -2.185762
  H      -6.508467     -8.720922      0.068266
  H      -7.947828     -6.721373      0.304560
  H     -10.951751     -4.450105      0.577381
  H     -10.366487     -3.310655      2.705530
  H      -5.723208     -5.938250      7.311302
  H      -5.573606     -4.165472      7.238865
  H      -5.131410     -5.034398      8.735024
  H      -3.251932     -6.136355      7.537111
  H      -2.887767     -4.038035      8.716253
  H      -3.303907     -3.096483      7.277902
  H      -1.052771     -6.149542      7.420216
  H       1.309945     -6.086306      6.737641
  H       3.200145     -4.818981      8.568510
  H       4.469825     -6.728060      9.524570
  H       5.852608     -8.181077      8.042607
  H       5.940384     -7.717372      5.590282
  H       4.630725     -5.840535      4.630731
  H       1.041623     -1.815150      6.207543
  H      -1.353802     -1.898572      6.834834
  N      -4.313249     -2.557732      5.196231
  N      -4.871091     -1.490514      5.791200
  H      -5.771673     -1.172225      5.405227
  H      -4.231914     -0.709957      5.954596
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235263774415
  N      -3.586992     -3.581172      2.521379
  C      -3.431560     -4.605038      1.487385
  C      -3.383271     -5.994015      2.101119
  N      -4.446580     -6.128559      3.116131
  C      -5.790762     -6.261490      2.515454
  C      -6.843942     -5.747600      3.482273
  N      -6.384220     -4.494982      4.085225
  Mo     -4.448688     -4.126310      4.271195
  N      -3.662145     -5.369401      5.644842
  C      -3.198568     -6.664182      5.153837
  C      -4.159853     -7.196657      4.099241
  H      -3.140345     -7.400883      5.974204
  H      -2.175524     -6.595182      4.732354
  H      -5.109476     -7.459305      4.586125
  H      -3.768471     -8.098421      3.591037
  H      -7.781870     -5.610929      2.918482
  H      -7.056944     -6.507305      4.261337
  H      -5.812452     -5.641464      1.609806
  H      -5.989257     -7.308308      2.218669
  H      -2.493356     -4.456575      0.925322
  H      -4.251723     -4.544782      0.739338
  H      -2.420961     -6.117678      2.616546
  H      -3.469409     -6.781443      1.327860
  C      -3.940708     -1.107733      2.300237
  C      -2.994624     -2.295679      2.135267
  C      -1.663131     -2.042586      2.890751
  C      -0.642053     -3.107614      2.610712
  C      -0.486021     -4.202888      3.470515
  C       0.427679     -5.217314      3.181029
  C       1.188560     -5.164973      2.008094
  S       2.312263     -6.492329      1.635227
  C       3.914850     -5.804966      1.980331
  C       5.004996     -6.687354      1.884328
  C       6.296737     -6.234241      2.146544
  C       6.522335     -4.901427      2.505939
  C       5.437238     -4.028238      2.600997
  C       4.138112     -4.470279      2.342187
  C       1.029141     -4.084856      1.127531
  C       0.133393     -3.064680      1.439975
  C      -8.629604     -4.351774      5.207743
  C      -7.432403     -3.609012      4.607380
  C      -7.860989     -2.536890      3.555662
  C      -8.269377     -3.102723      2.227570
  C      -7.299742     -3.321348      1.232747
  C      -7.628916     -3.927638      0.025111
  C      -8.943696     -4.357189     -0.207850
  S      -9.398338     -5.128884     -1.742599
  C      -8.316889     -6.537924     -1.819292
  C      -8.068400     -7.085315     -3.087780
  C      -7.270491     -8.222540     -3.213729
  C      -6.698517     -8.815804     -2.085172
  C      -6.943652     -8.265705     -0.824103
  C      -7.754404     -7.139308     -0.684280
  C      -9.926975     -4.123036      0.761155
  C      -9.590156     -3.487552      1.958178
  C      -5.113549     -5.082699      7.635911
  C      -3.679579     -5.212425      7.105985
  C      -2.833773     -4.031393      7.613103
  C      -1.389847     -4.024420      7.184326
  C      -0.607053     -5.188994      7.153522
  C       0.733147     -5.160660      6.773660
  C       1.340289     -3.944665      6.431907
  S       2.998830     -3.818966      5.816847
  C       3.833899     -5.213189      6.538126
  C       3.793864     -5.462994      7.918465
  C       4.509381     -6.534377      8.450118
  C       5.288570     -7.347298      7.619061
  C       5.339960     -7.086764      6.248756
  C       4.607431     -6.029964      5.702947
  C       0.579200     -2.768499      6.471571
  C      -0.767555     -2.819797      6.828930
  H      -4.202641     -0.961848      3.355291
  H      -3.467129     -0.186191      1.928122
  H      -4.867014     -1.270105      1.731509
  H      -2.742042     -2.360555      1.060017
  H      -1.897847     -2.005789      3.965963
  H      -1.271305     -1.057587      2.588958
  H      -1.072763     -4.251205      4.389244
  H       0.565934     -6.047260      3.875175
  H       4.835101     -7.731388      1.612403
  H       7.133179     -6.931892      2.073141
  H       7.533473     -4.550761      2.716268
  H       5.594669     -2.988497      2.893942
  H       3.299287     -3.783137      2.442724
  H       1.617946     -4.045192      0.209758
  H       0.023290     -2.219735      0.755039
  H      -9.299011     -3.634123      5.703294
  H      -8.290932     -5.076796      5.961773
  H      -9.217667     -4.891853      4.452844
  H      -6.979342     -3.038656      5.433577
  H      -6.994690     -1.873566      3.406799
  H      -8.675907     -1.935550      3.989412
  H      -6.268430     -3.018814      1.424332
  H      -6.865467     -4.085230     -0.738581
  H      -8.494461     -6.611709     -3.974442
  H      -7.083735     -8.638097     -4.205638
  H      -6.064616     -9.697546     -2.188179
  H      -6.505147     -8.720486      0.066740
  H      -7.947857     -6.723277      0.304563
  H     -10.951723     -4.450260      0.578412
  H     -10.366327     -3.309940      2.705986
  H      -5.723835     -5.937831      7.311806
  H      -5.573874     -4.165041      7.240178
  H      -5.131862     -5.034768      8.735935
  H      -3.252400     -6.136266      7.538093
  H      -2.888131     -4.037511      8.716774
  H      -3.304699     -3.096435      7.278309
  H      -1.053364     -6.149132      7.420774
  H       1.309406     -6.085860      6.737624
  H       3.198795     -4.819224      8.567679
  H       4.469433     -6.727734      9.523751
  H       5.853431     -8.179712      8.041843
  H       5.941589     -7.715456      5.589750
  H       4.631155     -5.839223      4.630145
  H       1.040903     -1.814845      6.207559
  H      -1.354471     -1.898235      6.835280
  N      -4.314168     -2.557708      5.196605
  N      -4.873192     -1.489916      5.789728
  H      -5.772497     -1.171379      5.400960
  H      -4.234126     -0.709368      5.953767
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235264437360
  N      -3.587274     -3.581741      2.521680
  C      -3.432034     -4.605790      1.487818
  C      -3.383813     -5.994701      2.101725
  N      -4.446901     -6.128892      3.117027
  C      -5.791169     -6.261933      2.516515
  C      -6.844225     -5.747820      3.483304
  N      -6.384450     -4.495040      4.085784
  Mo     -4.448926     -4.126389      4.271671
  N      -3.662469     -5.369246      5.645666
  C      -3.198688     -6.663967      5.154681
  C      -4.160018     -7.196832      4.100348
  H      -3.139837     -7.400538      5.975120
  H      -2.175822     -6.594669      4.732819
  H      -5.109628     -7.459471      4.587264
  H      -3.768563     -8.098636      3.592287
  H      -7.782249     -5.611394      2.919626
  H      -7.056965     -6.507350      4.262620
  H      -5.812813     -5.642065      1.610758
  H      -5.989812     -7.308794      2.219975
  H      -2.493925     -4.457387      0.925603
  H      -4.252328     -4.545561      0.739909
  H      -2.421384     -6.118535      2.616892
  H      -3.470330     -6.782196      1.328581
  C      -3.940699     -1.108215      2.300138
  C      -2.994899     -2.296353      2.135097
  C      -1.663210     -2.043348      2.890236
  C      -0.642344     -3.108628      2.610380
  C      -0.486174     -4.203415      3.470791
  C       0.427374     -5.218066      3.181745
  C       1.187980     -5.166446      2.008591
  S       2.311690     -6.494023      1.636464
  C       3.914341     -5.806078      1.980133
  C       5.004554     -6.688336      1.883826
  C       6.296399     -6.234953      2.145190
  C       6.521997     -4.901966      2.503928
  C       5.436814     -4.028896      2.599187
  C       4.137607     -4.471214      2.341313
  C       1.028382     -4.086896      1.127392
  C       0.132754     -3.066455      1.439391
  C      -8.629998     -4.351516      5.208042
  C      -7.432612     -3.608937      4.607846
  C      -7.860790     -2.536831      3.555946
  C      -8.269282     -3.102753      2.227923
  C      -7.299680     -3.321633      1.233117
  C      -7.628922     -3.928088      0.025597
  C      -8.943703     -4.357612     -0.207314
  S      -9.398759     -5.129660     -1.741735
  C      -8.315657     -6.537377     -1.819490
  C      -8.065536     -7.083016     -3.088400
  C      -7.266295     -8.219249     -3.215004
  C      -6.694569     -8.813135     -2.086661
  C      -6.941338     -8.264771     -0.825136
  C      -7.753488     -7.139483     -0.684701
  C      -9.926967     -4.123154      0.761672
  C      -9.590102     -3.487476      1.958580
  C      -5.113886     -5.082239      7.636676
  C      -3.679941     -5.212123      7.106769
  C      -2.834146     -4.030941      7.613478
  C      -1.390243     -4.023916      7.184716
  C      -0.607455     -5.188497      7.154012
  C       0.732710     -5.160198      6.774032
  C       1.339840     -3.944272      6.432010
  S       2.998187     -3.818772      5.816402
  C       3.833554     -5.212741      6.537754
  C       3.793424     -5.462940      7.918037
  C       4.509278     -6.534163      8.449486
  C       5.288936     -7.346606      7.618364
  C       5.340420     -7.085670      6.248149
  C       4.607550     -6.028995      5.702513
  C       0.578725     -2.768084      6.471670
  C      -0.767968     -2.819325      6.829142
  H      -4.201726     -0.961691      3.355331
  H      -3.467241     -0.186943      1.927206
  H      -4.867501     -1.270713      1.732269
  H      -2.742591     -2.361452      1.059804
  H      -1.897721     -2.006205      3.965487
  H      -1.271291     -1.058452      2.588204
  H      -1.072731     -4.250757      4.389670
  H       0.565792     -6.047583      3.876368
  H       4.834698     -7.732481      1.612310
  H       7.132893     -6.932522      2.071623
  H       7.533209     -4.551083      2.713529
  H       5.594256     -2.988991      2.891551
  H       3.298754     -3.784139      2.442126
  H       1.616968     -4.047849      0.209451
  H       0.022537     -2.221973      0.753906
  H      -9.299208     -3.633760      5.703714
  H      -8.291492     -5.076665      5.962024
  H      -9.218226     -4.891367      4.453113
  H      -6.979675     -3.038699      5.434179
  H      -6.994206     -1.873910      3.406974
  H      -8.675513     -1.935132      3.989574
  H      -6.268361     -3.019149      1.424736
  H      -6.865471     -4.085901     -0.738051
  H      -8.491335     -6.608808     -3.974861
  H      -7.078282     -8.633462     -4.207237
  H      -6.059567     -9.694033     -2.190109
  H      -6.502969     -8.720150      0.065466
  H      -7.948330     -6.724786      0.304430
  H     -10.951753     -4.450349      0.579074
  H     -10.366301     -3.309656      2.706308
  H      -5.724223     -5.937194      7.312184
  H      -5.574011     -4.164369      7.241204
  H      -5.132370     -5.034709      8.736708
  H      -3.252688     -6.135851      7.539033
  H      -2.888168     -4.036800      8.717204
  H      -3.305241     -3.096042      7.278755
  H      -1.053744     -6.148586      7.421460
  H       1.309045     -6.085361      6.738125
  H       3.197973     -4.819590      8.567314
  H       4.469247     -6.727798      9.523070
  H       5.854046     -8.178928      8.040986
  H       5.942379     -7.713940      5.589042
  H       4.631408     -5.838058      4.629746
  H       1.040485     -1.814500      6.207488
  H      -1.354889     -1.897764      6.835508
  N      -4.314970     -2.557583      5.196726
  N      -4.874873     -1.489464      5.788739
  H      -5.773339     -1.170773      5.398168
  H      -4.235916     -0.708894      5.953213
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235264719042
  N      -3.587671     -3.582426      2.521968
  C      -3.432454     -4.606726      1.488344
  C      -3.384358     -5.995527      2.102544
  N      -4.447256     -6.129281      3.118123
  C      -5.791570     -6.262477      2.517705
  C      -6.844543     -5.748074      3.484435
  N      -6.384667     -4.495161      4.086472
  Mo     -4.449174     -4.126454      4.272235
  N      -3.662733     -5.368855      5.646629
  C      -3.198774     -6.663576      5.155786
  C      -4.160205     -7.196915      4.101785
  H      -3.139352     -7.399916      5.976388
  H      -2.176080     -6.594096      4.733537
  H      -5.109778     -7.459440      4.588841
  H      -3.768761     -8.098865      3.593987
  H      -7.782693     -5.611861      2.920921
  H      -7.057082     -6.507508      4.263921
  H      -5.813074     -5.642794      1.611815
  H      -5.990323     -7.309391      2.221439
  H      -2.494317     -4.458439      0.926157
  H      -4.252722     -4.546544      0.740401
  H      -2.421822     -6.119465      2.617490
  H      -3.471233     -6.783184      1.329615
  C      -3.940991     -1.108854      2.299850
  C      -2.995349     -2.297118      2.134871
  C      -1.663502     -2.044018      2.889621
  C      -0.642736     -3.109434      2.609982
  C      -0.486355     -4.203722      3.470995
  C       0.427110     -5.218542      3.182339
  C       1.187443     -5.167577      2.008964
  S       2.311231     -6.495310      1.637495
  C       3.913871     -5.806699      1.979806
  C       5.004242     -6.688729      1.882994
  C       6.296132     -6.235038      2.143637
  C       6.521598     -4.901929      2.502055
  C       5.436280     -4.029097      2.597669
  C       4.137009     -4.471728      2.340590
  C       1.027622     -4.088559      1.127180
  C       0.132042     -3.067947      1.438764
  C      -8.630337     -4.351171      5.208539
  C      -7.432809     -3.608848      4.608325
  C      -7.860627     -2.536906      3.556161
  C      -8.269148     -3.102975      2.228200
  C      -7.299507     -3.322166      1.233499
  C      -7.628761     -3.928746      0.026047
  C      -8.943553     -4.358148     -0.206938
  S      -9.398801     -5.130404     -1.741180
  C      -8.314192     -6.536913     -1.819879
  C      -8.062607     -7.080961     -3.089187
  C      -7.262153     -8.216263     -3.216426
  C      -6.690601     -8.810742     -2.088305
  C      -6.938839     -8.263986     -0.826365
  C      -7.752274     -7.139708     -0.685339
  C      -9.926849     -4.123374      0.761977
  C      -9.590005     -3.487560      1.958803
  C      -5.114137     -5.081254      7.637526
  C      -3.680200     -5.211401      7.107646
  C      -2.834375     -4.030071      7.613902
  C      -1.390461     -4.023171      7.185140
  C      -0.607765     -5.187800      7.154737
  C       0.732392     -5.159674      6.774687
  C       1.339610     -3.943909      6.432286
  S       2.997848     -3.818739      5.816321
  C       3.833180     -5.212815      6.537456
  C       3.793236     -5.463374      7.917692
  C       4.509146     -6.534746      8.448732
  C       5.288697     -7.347011      7.617329
  C       5.340022     -7.085712      6.247193
  C       4.607080     -6.028868      5.701926
  C       0.578545     -2.767638      6.471742
  C      -0.768116     -2.818694      6.829256
  H      -4.201565     -0.961932      3.355095
  H      -3.467548     -0.187762      1.926459
  H      -4.868041     -1.271440      1.732418
  H      -2.743339     -2.362471      1.059526
  H      -1.897742     -2.006500      3.964924
  H      -1.271551     -1.059207      2.587321
  H      -1.072666     -4.250291      4.390072
  H       0.565753     -6.047667      3.877397
  H       4.834545     -7.732931      1.611605
  H       7.132723     -6.932457      2.069777
  H       7.532833     -4.550767      2.711076
  H       5.593662     -2.989080      2.889672
  H       3.298077     -3.784795      2.441737
  H       1.616020     -4.050045      0.209094
  H       0.021661     -2.223909      0.752759
  H      -9.299329     -3.633185      5.704187
  H      -8.291974     -5.076266      5.962635
  H      -9.218750     -4.890950      4.453706
  H      -6.979966     -3.038571      5.434675
  H      -6.993840     -1.874287      3.407025
  H      -8.675219     -1.934893      3.989614
  H      -6.268162     -3.019836      1.425217
  H      -6.865247     -4.086773     -0.737499
  H      -8.488198     -6.606206     -3.975452
  H      -7.073038     -8.629226     -4.208970
  H      -6.054585     -9.690858     -2.192180
  H      -6.500580     -8.719907      0.064012
  H      -7.948353     -6.726277      0.304081
  H     -10.951679     -4.450467      0.579419
  H     -10.366287     -3.309519      2.706393
  H      -5.724489     -5.936116      7.312793
  H      -5.574045     -4.163260      7.242099
  H      -5.132844     -5.033884      8.737552
  H      -3.252903     -6.134970      7.540190
  H      -2.888046     -4.035595      8.717672
  H      -3.305487     -3.095199      7.279126
  H      -1.054041     -6.147819      7.422445
  H       1.308690     -6.084874      6.739127
  H       3.197888     -4.820209      8.567241
  H       4.469226     -6.728633      9.522277
  H       5.853849     -8.179451      8.039658
  H       5.941873     -7.713743      5.587762
  H       4.630863     -5.837738      4.629195
  H       1.040420     -1.814173      6.207325
  H      -1.354998     -1.897105      6.835495
  N      -4.315733     -2.557371      5.196783
  N      -4.876492     -1.488975      5.787857
  H      -5.774328     -1.170311      5.395846
  H      -4.237672     -0.708348      5.952723
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235265422823
  N      -3.589430     -3.585178      2.520657
  C      -3.431810     -4.612901      1.490843
  C      -3.380909     -5.999396      2.110088
  N      -4.443834     -6.131854      3.125827
  C      -5.787613     -6.269118      2.525344
  C      -6.841677     -5.753831      3.490377
  N      -6.384029     -4.498607      4.089280
  Mo     -4.449167     -4.125219      4.273068
  N      -3.659991     -5.360935      5.651775
  C      -3.194567     -6.656920      5.165566
  C      -4.155220     -7.195408      4.113355
  H      -3.134415     -7.390185      5.988865
  H      -2.171898     -6.587817      4.743201
  H      -5.104389     -7.457586      4.601383
  H      -3.762440     -8.098631      3.608852
  H      -7.780001     -5.620707      2.926416
  H      -7.053097     -6.511618      4.271771
  H      -5.809955     -5.652115      1.617649
  H      -5.984344     -7.317242      2.232075
  H      -2.493781     -4.464767      0.928431
  H      -4.251918     -4.557128      0.742402
  H      -2.418249     -6.119387      2.625730
  H      -3.465888     -6.790003      1.339970
  C      -3.947456     -1.112914      2.291175
  C      -2.999660     -2.299939      2.129376
  C      -1.667923     -2.042116      2.882716
  C      -0.645452     -3.106561      2.605632
  C      -0.486624     -4.198033      3.469752
  C       0.428084     -5.212366      3.183218
  C       1.187346     -5.163719      2.009067
  S       2.312262     -6.491193      1.640142
  C       3.914141     -5.801142      1.982989
  C       5.005206     -6.682595      1.888388
  C       6.296521     -6.227698      2.149595
  C       6.520757     -4.893954      2.506488
  C       5.434805     -4.021717      2.599935
  C       4.136046     -4.465541      2.342181
  C       1.025270     -4.087422      1.124350
  C       0.128406     -3.067291      1.433733
  C      -8.629232     -4.357991      5.212501
  C      -7.433581     -3.613824      4.610812
  C      -7.864326     -2.543089      3.558618
  C      -8.273441     -3.109770      2.231090
  C      -7.304747     -3.326470      1.234943
  C      -7.634665     -3.932075      0.027175
  C      -8.949141     -4.363136     -0.204592
  S      -9.405069     -5.133416     -1.739645
  C      -8.314149     -6.534630     -1.825069
  C      -8.061570     -7.072462     -3.096828
  C      -7.255897     -8.203416     -3.229561
  C      -6.680112     -8.799652     -2.104516
  C      -6.929349     -8.259069     -0.840125
  C      -7.747922     -7.139213     -0.693628
  C      -9.931460     -4.131236      0.765972
  C      -9.594033     -3.496214      1.963047
  C      -5.111062     -5.064366      7.641680
  C      -3.677285     -5.198194      7.112214
  C      -2.829510     -4.016576      7.614547
  C      -1.385381     -4.014771      7.186245
  C      -0.606005     -5.181693      7.159377
  C       0.734245     -5.158553      6.779355
  C       1.345007     -3.945534      6.433614
  S       3.003636     -3.827012      5.817391
  C       3.832828     -5.226010      6.536132
  C       3.796514     -5.475493      7.916642
  C       4.507279     -6.551378      8.445560
  C       5.278067     -7.369328      7.611616
  C       5.325826     -7.109211      6.241118
  C       4.597911     -6.047777      5.698063
  C       0.587381     -2.766966      6.469553
  C      -0.759541     -2.813107      6.826974
  H      -4.208620     -0.964018      3.345980
  H      -3.475570     -0.191894      1.915649
  H      -4.874038     -1.278584      1.723866
  H      -2.748047     -2.368079      1.054117
  H      -1.901636     -2.001894      3.958032
  H      -1.277833     -1.057539      2.577278
  H      -1.071980     -4.243083      4.389509
  H       0.568440     -6.039366      3.880460
  H       4.836456     -7.727278      1.618262
  H       7.133635     -6.924668      2.077411
  H       7.531546     -4.541817      2.716041
  H       5.591251     -2.981227      2.890748
  H       3.296556     -3.779022      2.441561
  H       1.612789     -4.050714      0.205627
  H       0.016143     -2.225425      0.745363
  H      -9.299256     -3.640879      5.708024
  H      -8.288939     -5.081839      5.966921
  H      -9.217121     -4.899495      4.458495
  H      -6.981214     -3.042038      5.436392
  H      -6.998928     -1.878877      3.408409
  H      -8.679470     -1.942366      3.992814
  H      -6.273650     -3.022553      1.425475
  H      -6.871967     -4.087787     -0.737655
  H      -8.490463     -6.596183     -3.980685
  H      -7.066045     -8.611509     -4.223977
  H      -6.040052     -9.676309     -2.212694
  H      -6.487840     -8.716359      0.047941
  H      -7.944617     -6.730635      0.297689
  H     -10.956050     -4.459564      0.584287
  H     -10.369634     -3.320007      2.711779
  H      -5.722513     -5.919662      7.320183
  H      -5.569864     -4.147286      7.242869
  H      -5.129600     -5.012853      8.741526
  H      -3.251277     -6.120844      7.548008
  H      -2.883773     -4.017934      8.718262
  H      -3.298369     -3.081992      7.275809
  H      -1.055041     -6.139714      7.429615
  H       1.307717     -6.085588      6.746366
  H       3.208031     -4.828011      8.568153
  H       4.470152     -6.744407      9.519358
  H       5.839197     -8.205331      8.032281
  H       5.920789     -7.741673      5.579674
  H       4.618638     -5.857474      4.625122
  H       1.051993     -1.815605      6.202377
  H      -1.343814     -1.889852      6.830286
  N      -4.319731     -2.551620      5.190899
  N      -4.883970     -1.481938      5.777484
  H      -5.781896     -1.166631      5.382934
  H      -4.246845     -0.699462      5.941550
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235211187005
  N      -3.591753     -3.584274      2.520912
  C      -3.431682     -4.613244      1.492872
  C      -3.377985     -5.998711      2.114428
  N      -4.440411     -6.131856      3.130723
  C      -5.783668     -6.271957      2.529885
  C      -6.838805     -5.757669      3.494398
  N      -6.382838     -4.501713      4.092762
  Mo     -4.448638     -4.123879      4.274934
  N      -3.656791     -5.354844      5.655946
  C      -3.189022     -6.650638      5.171284
  C      -4.149252     -7.192838      4.120248
  H      -3.127044     -7.382460      5.995725
  H      -2.166678     -6.580362      4.748323
  H      -5.097707     -7.455826      4.609247
  H      -3.755143     -8.096386      3.617366
  H      -7.777424     -5.626091      2.930555
  H      -7.049223     -6.515940      4.275660
  H      -5.806307     -5.655500      1.621788
  H      -5.978501     -7.320607      2.237295
  H      -2.493592     -4.464138      0.930826
  H      -4.251455     -4.559976      0.743896
  H      -2.414911     -6.115845      2.629950
  H      -3.461621     -6.790820      1.345736
  C      -3.951005     -1.111762      2.291428
  C      -3.003004     -2.298577      2.128794
  C      -1.670555     -2.040313      2.880549
  C      -0.648297     -3.104692      2.602689
  C      -0.487805     -4.195338      3.467507
  C       0.425491     -5.210593      3.179447
  C       1.181726     -5.163605      2.003258
  S       2.301680     -6.494309      1.630486
  C       3.904891     -5.816760      1.990963
  C       4.993040     -6.700323      1.882120
  C       6.285067     -6.255834      2.157083
  C       6.512881     -4.930502      2.542193
  C       5.429975     -4.056247      2.649396
  C       4.130412     -4.489609      2.377801
  C       1.018913     -4.087382      1.118602
  C       0.123396     -3.066537      1.429332
  C      -8.627980     -4.363202      5.216507
  C      -7.433473     -3.617973      4.613848
  C      -7.865613     -2.548800      3.561027
  C      -8.274507     -3.116890      2.234003
  C      -7.305489     -3.334861      1.238491
  C      -7.635260     -3.940857      0.030873
  C      -8.949812     -4.371441     -0.201239
  S      -9.405066     -5.142113     -1.736288
  C      -8.305705     -6.536385     -1.826385
  C      -8.047441     -7.066499     -3.100308
  C      -7.234455     -8.191627     -3.237112
  C      -6.656747     -8.789678     -2.113959
  C      -6.911693     -8.256903     -0.847433
  C      -7.737750     -7.143030     -0.696971
  C      -9.932271     -4.138990      0.769071
  C      -9.595081     -3.503425      1.965866
  C      -5.109740     -5.058851      7.644460
  C      -3.675301     -5.190169      7.115973
  C      -2.830576     -4.006014      7.617470
  C      -1.386306     -4.000750      7.189087
  C      -0.604687     -5.166023      7.160207
  C       0.735546     -5.139552      6.780084
  C       1.344052     -3.924738      6.436813
  S       3.002455     -3.801476      5.820838
  C       3.830290     -5.210409      6.521546
  C       3.800256     -5.473509      7.899660
  C       4.509566     -6.557495      8.413932
  C       5.272630     -7.370043      7.567798
  C       5.314336     -7.096395      6.199773
  C       4.587764     -6.026691      5.671245
  C       0.584087     -2.747719      6.474943
  C      -0.762795     -2.797180      6.832001
  H      -4.213751     -0.965317      3.346117
  H      -3.478473     -0.190019      1.918533
  H      -4.876711     -1.276290      1.722370
  H      -2.752703     -2.366661      1.053237
  H      -1.902835     -1.999868      3.956175
  H      -1.280705     -1.055775      2.574610
  H      -1.070950     -4.239933      4.388748
  H       0.566381     -6.037788      3.876396
  H       4.821509     -7.738614      1.590007
  H       7.119732     -6.954488      2.073740
  H       7.524130     -4.586477      2.762732
  H       5.589383     -3.022483      2.961793
  H       3.293160     -3.801986      2.488043
  H       1.604038     -4.051918      0.198298
  H       0.009908     -2.225243      0.740454
  H      -9.298610     -3.646285      5.711525
  H      -8.286610     -5.085774      5.971642
  H      -9.215495     -4.906071      4.463202
  H      -6.981761     -3.044844      5.438879
  H      -7.001003     -1.883771      3.409745
  H      -8.681251     -1.948541      3.994968
  H      -6.274241     -3.031668      1.429303
  H      -6.872278     -4.097170     -0.733553
  H      -8.477587     -6.588513     -3.982635
  H      -7.040313     -8.593561     -4.233211
  H      -6.010789     -9.661601     -2.225208
  H      -6.468747     -8.715603      0.039185
  H      -7.938826     -6.740717      0.296050
  H     -10.956911     -4.467166      0.587319
  H     -10.370933     -3.326632      2.714199
  H      -5.718819     -5.915973      7.323285
  H      -5.570252     -4.143259      7.244247
  H      -5.129492     -5.006150      8.744205
  H      -3.247463     -6.111206      7.553375
  H      -2.884321     -4.006908      8.721208
  H      -3.301643     -3.072654      7.278310
  H      -1.051425     -6.125648      7.428496
  H       1.310561     -6.065549      6.745684
  H       3.217924     -4.830433      8.560969
  H       4.477138     -6.761091      9.485930
  H       5.832630     -8.212414      7.977142
  H       5.903267     -7.724182      5.528546
  H       4.603637     -5.825844      4.600154
  H       1.046879     -1.794944      6.209653
  H      -1.348971     -1.875136      6.837043
  N      -4.324287     -2.546691      5.187750
  N      -4.893506     -1.477086      5.772586
  H      -5.791674     -1.165046      5.376042
  H      -4.258538     -0.692636      5.938295
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235236949265
  N      -3.595100     -3.572307      2.520831
  C      -3.437445     -4.596498      1.487665
  C      -3.382578     -5.984920      2.102585
  N      -4.443627     -6.123311      3.119619
  C      -5.787574     -6.260135      2.519650
  C      -6.841669     -5.750453      3.487608
  N      -6.384958     -4.497470      4.091514
  Mo     -4.450385     -4.120698      4.272990
  N      -3.657775     -5.357992      5.647823
  C      -3.190043     -6.651345      5.156577
  C      -4.151141     -7.188916      4.103867
  H      -3.126885     -7.387018      5.977495
  H      -2.168169     -6.578670      4.732926
  H      -5.099084     -7.454592      4.592381
  H      -3.757097     -8.089874      3.596323
  H      -7.780485     -5.615720      2.924843
  H      -7.051856     -6.512235      4.265495
  H      -5.811109     -5.639083      1.614666
  H      -5.983000     -7.307285      2.221955
  H      -2.500538     -4.444879      0.924357
  H      -4.258834     -4.539612      0.740737
  H      -2.418767     -6.104338      2.616189
  H      -3.467095     -6.773236      1.330070
  C      -3.950197     -1.097586      2.304796
  C      -3.005056     -2.285510      2.134217
  C      -1.670608     -2.033750      2.884779
  C      -0.651310     -3.098947      2.599260
  C      -0.490678     -4.193795      3.458768
  C       0.418955     -5.210149      3.163191
  C       1.170944     -5.160074      1.984394
  S       2.285270     -6.492476      1.601289
  C       3.892160     -5.818487      1.951686
  C       4.976259     -6.707732      1.849591
  C       6.270545     -6.266367      2.118972
  C       6.504687     -4.938523      2.491277
  C       5.425728     -4.058517      2.591610
  C       4.123981     -4.488757      2.325830
  C       1.008344     -4.079307      1.105293
  C       0.116686     -3.057395      1.423624
  C      -8.630299     -4.359583      5.215219
  C      -7.435154     -3.614196      4.614036
  C      -7.866245     -2.544925      3.561114
  C      -8.273116     -3.114286      2.234088
  C      -7.301712     -3.336612      1.241870
  C      -7.628867     -3.946027      0.035357
  C      -8.943289     -4.375894     -0.198835
  S      -9.395362     -5.152551     -1.731735
  C      -8.293510     -6.545318     -1.814758
  C      -8.025419     -7.075049     -3.086705
  C      -7.209965     -8.199206     -3.217552
  C      -6.639490     -8.796222     -2.090224
  C      -6.904266     -8.263748     -0.825511
  C      -7.733052     -7.151195     -0.681116
  C      -9.928126     -4.139187      0.768029
  C      -9.593374     -3.500241      1.963761
  C      -5.110925     -5.070215      7.637333
  C      -3.676511     -5.200022      7.108604
  C      -2.831459     -4.018165      7.614922
  C      -1.386227     -4.012949      7.189648
  C      -0.605602     -5.178910      7.159212
  C       0.736179     -5.152332      6.784695
  C       1.347274     -3.936791      6.448553
  S       3.009333     -3.812226      5.842738
  C       3.837034     -5.214557      6.556696
  C       3.794270     -5.473248      7.935315
  C       4.503866     -6.551755      8.460527
  C       5.279871     -7.363083      7.625022
  C       5.334309     -7.093621      6.256599
  C       4.607657     -6.029527      5.717025
  C       0.588017     -2.759364      6.487098
  C      -0.760293     -2.808801      6.838794
  H      -4.209259     -0.955132      3.360889
  H      -3.476910     -0.175234      1.934394
  H      -4.878022     -1.257688      1.737959
  H      -2.756813     -2.348528      1.057877
  H      -1.900759     -1.998444      3.961049
  H      -1.279361     -1.048442      2.583131
  H      -1.071329     -4.240632      4.381426
  H       0.559812     -6.040958      3.855821
  H       4.799731     -7.748017      1.567723
  H       7.102069     -6.969398      2.041192
  H       7.517740     -4.596972      2.707311
  H       5.590003     -3.022618      2.894244
  H       3.289791     -3.796631      2.431223
  H       1.590369     -4.041340      0.183126
  H       0.003053     -2.212824      0.738797
  H      -9.300914     -3.642976      5.710690
  H      -8.289621     -5.083121      5.969743
  H      -9.217667     -4.901434      4.461061
  H      -6.983630     -3.041868      5.439711
  H      -7.001193     -1.880286      3.410392
  H      -8.682245     -1.944315      3.993875
  H      -6.270488     -3.034752      1.434907
  H      -6.863893     -4.106134     -0.726272
  H      -8.449669     -6.597504     -3.972104
  H      -7.008019     -8.600954     -4.212170
  H      -5.991434     -9.667183     -2.196739
  H      -6.466911     -8.721751      0.064242
  H      -7.942014     -6.748997      0.310320
  H     -10.952527     -4.467358      0.584906
  H     -10.370860     -3.320864      2.709782
  H      -5.720704     -5.925157      7.311745
  H      -5.570722     -4.152199      7.241912
  H      -5.130619     -5.023191      8.737338
  H      -3.249396     -6.123208      7.542169
  H      -2.887553     -4.021842      8.718538
  H      -3.301331     -3.083544      7.277177
  H      -1.054217     -6.138883      7.423012
  H       1.310688     -6.078603      6.749545
  H       3.201767     -4.830980      8.588338
  H       4.461515     -6.752008      9.532806
  H       5.840012     -8.201148      8.042907
  H       5.933613     -7.720505      5.593745
  H       4.633873     -5.831985      4.645520
  H       1.052844     -1.806108      6.227102
  H      -1.345523     -1.886149      6.845007
  N      -4.327618     -2.546705      5.192315
  N      -4.900663     -1.478686      5.777778
  H      -5.796442     -1.165682      5.376751
  H      -4.266606     -0.694569      5.949040
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.234856848861
  N      -3.583500     -3.586588      2.549517
  C      -3.423604     -4.611997      1.517399
  C      -3.385734     -6.000913      2.132017
  N      -4.458261     -6.131246      3.137795
  C      -5.798169     -6.260088      2.526592
  C      -6.857327     -5.741428      3.484120
  N      -6.398367     -4.489552      4.089338
  Mo     -4.463121     -4.128049      4.291728
  N      -3.691442     -5.374439      5.670698
  C      -3.229232     -6.671433      5.184607
  C      -4.184352     -7.200513      4.123347
  H      -3.179215     -7.407614      6.005988
  H      -2.203160     -6.606348      4.770023
  H      -5.138965     -7.458982      4.602659
  H      -3.792480     -8.103997      3.618571
  H      -7.789894     -5.602065      2.912159
  H      -7.079601     -6.498993      4.262651
  H      -5.810680     -5.641155      1.620152
  H      -5.998060     -7.306574      2.229315
  H      -2.480535     -4.467564      0.962488
  H      -4.237619     -4.549276      0.762901
  H      -2.428419     -6.127766      2.655862
  H      -3.467914     -6.788260      1.358165
  C      -3.925242     -1.112574      2.318545
  C      -2.982071     -2.304399      2.166791
  C      -1.657233     -2.053852      2.935471
  C      -0.635193     -3.121159      2.666862
  C      -0.489006     -4.215469      3.529654
  C       0.426208     -5.231258      3.250763
  C       1.199367     -5.181124      2.085954
  S       2.330819     -6.506587      1.730686
  C       3.931324     -5.783342      2.005088
  C       5.030525     -6.656935      1.937603
  C       6.321547     -6.173583      2.143614
  C       6.537416     -4.819034      2.417405
  C       5.443209     -3.954511      2.484317
  C       4.144829     -4.426797      2.281759
  C       1.049526     -4.102658      1.201739
  C       0.151448     -3.081152      1.503425
  C      -8.654357     -4.337713      5.188767
  C      -7.448234     -3.599375      4.601001
  C      -7.862430     -2.525645      3.544726
  C      -8.256030     -3.090053      2.211605
  C      -7.275322     -3.307511      1.227386
  C      -7.590366     -3.915190      0.016709
  C      -8.901978     -4.346732     -0.230280
  S      -9.339171     -5.121382     -1.768639
  C      -8.265696     -6.537553     -1.824530
  C      -8.000409     -7.090280     -3.087205
  C      -7.209111     -8.233929     -3.196824
  C      -6.660406     -8.828134     -2.057339
  C      -6.922367     -8.272747     -0.801920
  C      -7.726909     -7.140073     -0.678628
  C      -9.896425     -4.111989      0.727103
  C      -9.573506     -3.475330      1.927399
  C      -5.132982     -5.064362      7.666856
  C      -3.702708     -5.207377      7.130633
  C      -2.846691     -4.026219      7.619321
  C      -1.407644     -4.031655      7.174513
  C      -0.630084     -5.200028      7.151792
  C       0.704216     -5.184212      6.750980
  C       1.310241     -3.977281      6.376419
  S       2.958363     -3.870001      5.730314
  C       3.800740     -5.253529      6.463512
  C       3.803553     -5.463340      7.851061
  C       4.524544     -6.527373      8.389896
  C       5.266956     -7.372913      7.557620
  C       5.275555     -7.152511      6.179330
  C       4.536867     -6.103243      5.627355
  C       0.554804     -2.797143      6.408184
  C      -0.785934     -2.836103      6.788904
  H      -4.195567     -0.960743      3.370576
  H      -3.445058     -0.194490      1.946385
  H      -4.847237     -1.274011      1.742537
  H      -2.718564     -2.372972      1.094342
  H      -1.902824     -2.014978      4.008178
  H      -1.260288     -1.070124      2.636301
  H      -1.084830     -4.261150      4.442439
  H       0.556906     -6.059990      3.947504
  H       4.868485     -7.717151      1.731460
  H       7.165426     -6.864277      2.093001
  H       7.548235     -4.444548      2.583543
  H       5.593171     -2.897213      2.710803
  H       3.299383     -3.744695      2.358563
  H       1.648857     -4.064235      0.290761
  H       0.049422     -2.236903      0.816411
  H      -9.326350     -3.617767      5.677410
  H      -8.326271     -5.064148      5.946126
  H      -9.236444     -4.875597      4.427664
  H      -7.001586     -3.030820      5.431840
  H      -6.993167     -1.863892      3.406389
  H      -8.681229     -1.922984      3.969225
  H      -6.246567     -3.003413      1.430218
  H      -6.818338     -4.072769     -0.738302
  H      -8.408275     -6.616033     -3.982018
  H      -7.009059     -8.653794     -4.184313
  H      -6.031529     -9.714883     -2.147461
  H      -6.502247     -8.728385      0.097303
  H      -7.933926     -6.719886      0.305660
  H     -10.918704     -4.440617      0.533353
  H     -10.357961     -3.298387      2.666678
  H      -5.750407     -5.918293      7.353328
  H      -5.589915     -4.147178      7.266148
  H      -5.144736     -5.007238      8.766540
  H      -3.278335     -6.129963      7.568126
  H      -2.890635     -4.020233      8.723465
  H      -3.316571     -3.092707      7.278590
  H      -1.076458     -6.153329      7.442347
  H       1.276577     -6.112211      6.723237
  H       3.237445     -4.793954      8.500297
  H       4.518335     -6.689373      9.469423
  H       5.836516     -8.199432      7.985600
  H       5.848228     -7.807182      5.519829
  H       4.526980     -5.943553      4.549193
  H       1.015715     -1.850363      6.119170
  H      -1.369146     -1.912140      6.787021
  N      -4.330056     -2.562022      5.221817
  N      -4.890077     -1.493532      5.809287
  H      -5.784010     -1.171859      5.411491
  H      -4.250225     -0.715659      5.976533
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235245621953
  N      -3.590158     -3.592538      2.518771
  C      -3.433783     -4.620283      1.488636
  C      -3.382288     -6.006876      2.107475
  N      -4.444652     -6.139884      3.123653
  C      -5.788956     -6.277089      2.524298
  C      -6.842473     -5.761380      3.489755
  N      -6.384292     -4.506218      4.088703
  Mo     -4.449095     -4.133611      4.271365
  N      -3.659373     -5.370323      5.648703
  C      -3.194022     -6.666046      5.161961
  C      -4.155410     -7.203921      4.110313
  H      -3.133656     -7.399638      5.984972
  H      -2.171547     -6.596872      4.739174
  H      -5.104232     -7.466277      4.598923
  H      -3.762946     -8.106900      3.605112
  H      -7.780897     -5.627962      2.926004
  H      -7.053871     -6.518926      4.271369
  H      -5.812076     -5.660503      1.616458
  H      -5.985944     -7.325290      2.231418
  H      -2.496425     -4.472383      0.925046
  H      -4.254705     -4.564394      0.741157
  H      -2.419379     -6.126585      2.622675
  H      -3.467383     -6.797301      1.337134
  C      -3.943650     -1.119631      2.289205
  C      -2.998195     -2.308435      2.127585
  C      -1.665601     -2.053199      2.880495
  C      -0.645478     -3.119811      2.602936
  C      -0.487612     -4.211253      3.467301
  C       0.425435     -5.227048      3.180540
  C       1.183482     -5.180089      2.005490
  S       2.307233     -6.508384      1.636241
  C       3.909888     -5.818799      1.976651
  C       5.001865     -6.697619      1.869569
  C       6.293736     -6.242549      2.127798
  C       6.517683     -4.911265      2.493717
  C       5.430767     -4.041595      2.599702
  C       4.131475     -4.485701      2.345397
  C       1.021772     -4.104181      1.120193
  C       0.127047     -3.082386      1.430128
  C      -8.628814     -4.368857      5.213383
  C      -7.433025     -3.622794      4.614323
  C      -7.864201     -2.546097      3.567961
  C      -8.274911     -3.104669      2.237511
  C      -7.307935     -3.312865      1.237856
  C      -7.639237     -3.911646      0.027071
  C      -8.953436     -4.343743     -0.204571
  S      -9.411026     -5.106079     -1.743116
  C      -8.324783     -6.510622     -1.833253
  C      -8.074660     -7.045805     -3.106573
  C      -7.273589     -8.179689     -3.242693
  C      -6.699989     -8.781349     -2.119463
  C      -6.946852     -8.243401     -0.853455
  C      -7.760885     -7.120719     -0.703579
  C      -9.934356     -4.118949      0.769026
  C      -9.595537     -3.490770      1.969345
  C      -5.105751     -5.074122      7.642056
  C      -3.673238     -5.206740      7.109084
  C      -2.825668     -4.023631      7.608406
  C      -1.382676     -4.019079      7.176232
  C      -0.601784     -5.184876      7.144246
  C       0.737955     -5.158695      6.762597
  C       1.347015     -3.943572      6.421339
  S       3.006889     -3.820074      5.809342
  C       3.843522     -5.202500      6.551344
  C       3.796951     -5.435876      7.934342
  C       4.513741     -6.497920      8.482751
  C       5.300679     -7.317608      7.665768
  C       5.358506     -7.073374      6.292728
  C       4.624703     -6.026219      5.730263
  C       0.587657     -2.766243      6.461313
  C      -0.758970     -2.815535      6.819475
  H      -4.204095     -0.969721      3.343983
  H      -3.470100     -0.199743      1.913034
  H      -4.870752     -1.283745      1.722235
  H      -2.746941     -2.377328      1.052262
  H      -1.898840     -2.012382      3.955867
  H      -1.273701     -1.069486      2.574616
  H      -1.072292     -4.255229      4.387512
  H       0.566124     -6.053210      3.878913
  H       4.833332     -7.740492      1.592397
  H       7.131661     -6.937463      2.045860
  H       7.528988     -4.559113      2.700732
  H       5.586960     -3.003171      2.897946
  H       3.291303     -3.801595      2.454882
  H       1.608512     -4.068700      0.200936
  H       0.015518     -2.240517      0.741650
  H      -9.298151     -3.653678      5.712595
  H      -8.288538     -5.096478      5.964190
  H      -9.217435     -4.906511      4.457176
  H      -6.979727     -3.055286      5.442290
  H      -6.998829     -1.881120      3.420842
  H      -8.678800     -1.947603      4.006229
  H      -6.277062     -3.007831      1.428010
  H      -6.877897     -4.061299     -0.740317
  H      -8.501882     -6.565290     -3.988928
  H      -7.085554     -8.585786     -4.238272
  H      -6.063486     -9.660263     -2.230309
  H      -6.507171     -8.705034      0.033260
  H      -7.955835     -6.714212      0.288979
  H     -10.958769     -4.447813      0.587305
  H     -10.369874     -3.320403      2.720736
  H      -5.717257     -5.930260      7.322954
  H      -5.566726     -4.157814      7.243985
  H      -5.121103     -5.021854      8.741917
  H      -3.245367     -6.128794      7.544325
  H      -2.877290     -4.024493      8.712241
  H      -3.297295     -3.090115      7.270340
  H      -1.049221     -6.144347      7.411953
  H       1.312447     -6.084909      6.724942
  H       3.195881     -4.786655      8.572530
  H       4.468739     -6.678479      9.558410
  H       5.866588     -8.142549      8.101592
  H       5.966391     -7.707410      5.644663
  H       4.653816     -5.848190      4.655453
  H       1.050785     -1.813195      6.197527
  H      -1.344391     -1.893018      6.826491
  N      -4.319107     -2.560836      5.191101
  N      -4.883651     -1.492456      5.778528
  H      -5.782831     -1.179118      5.385631
  H      -4.247665     -0.709020      5.939538
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235082616555
  N      -3.589502     -3.547553      2.529286
  C      -3.423797     -4.572700      1.498487
  C      -3.367849     -5.960060      2.115863
  N      -4.433408     -6.100125      3.128032
  C      -5.773553     -6.240618      2.520766
  C      -6.833966     -5.733414      3.483124
  N      -6.382703     -4.479797      4.089164
  Mo     -4.450081     -4.096489      4.278783
  N      -3.660837     -5.328787      5.659710
  C      -3.188339     -6.621964      5.172358
  C      -4.143130     -7.163185      4.115508
  H      -3.128229     -7.356320      5.994709
  H      -2.164355     -6.548342      4.753987
  H      -5.092823     -7.430070      4.599981
  H      -3.744842     -8.064276      3.611526
  H      -7.770028     -5.600232      2.915320
  H      -7.047126     -6.496233      4.259242
  H      -5.793269     -5.619538      1.615532
  H      -5.964699     -7.288282      2.222232
  H      -2.484328     -4.419437      0.939948
  H      -4.241455     -4.518726      0.747246
  H      -2.406120     -6.075604      2.634228
  H      -3.446381     -6.749950      1.344362
  C      -3.945587     -1.072922      2.313410
  C      -2.998885     -2.260035      2.145351
  C      -1.667369     -2.007792      2.900735
  C      -0.646491     -3.072777      2.619934
  C      -0.487144     -4.165566      3.482140
  C       0.424897     -5.181275      3.191672
  C       1.180804     -5.132740      2.015373
  S       2.297245     -6.465212      1.638227
  C       3.904152     -5.782969      1.971961
  C       4.989786     -6.671248      1.876358
  C       6.284315     -6.223701      2.133878
  C       6.517185     -4.890497      2.487677
  C       5.436871     -4.011625      2.581452
  C       4.134704     -4.448039      2.327563
  C       1.019625     -4.053955      1.133515
  C       0.125555     -3.032637      1.446850
  C      -8.633716     -4.337069      5.201933
  C      -7.437411     -3.594829      4.599110
  C      -7.865359     -2.539178      3.532238
  C      -8.266325     -3.127142      2.211526
  C      -7.289062     -3.371503      1.230355
  C      -7.611004     -3.998672      0.031579
  C      -8.926003     -4.425285     -0.205067
  S      -9.370277     -5.225062     -1.728344
  C      -8.260413     -6.612547     -1.789075
  C      -7.988277     -7.160218     -3.052627
  C      -7.165214     -8.280603     -3.165880
  C      -6.590860     -8.856176     -2.029319
  C      -6.859440     -8.305821     -0.773159
  C      -7.695907     -7.196797     -0.646197
  C      -9.916047     -4.168955      0.751419
  C      -9.586350     -3.512516      1.938995
  C      -5.125509     -5.037582      7.640205
  C      -3.688075     -5.170337      7.120269
  C      -2.842862     -3.991642      7.633740
  C      -1.395139     -3.990281      7.216696
  C      -0.621339     -5.160440      7.178156
  C       0.721742     -5.138225      6.807985
  C       1.341549     -3.923128      6.487132
  S       3.005005     -3.804320      5.884268
  C       3.798128     -5.265501      6.514761
  C       3.747207     -5.603184      7.875853
  C       4.428580     -6.728382      8.336699
  C       5.184264     -7.509106      7.454801
  C       5.246625     -7.161969      6.104365
  C       4.547907     -6.049844      5.628278
  C       0.589587     -2.741394      6.535612
  C      -0.760602     -2.786300      6.880754
  H      -4.212342     -0.934887      3.368216
  H      -3.469933     -0.149072      1.949894
  H      -4.869211     -1.231276      1.739286
  H      -2.746962     -2.322184      1.069833
  H      -1.901325     -1.972059      3.976173
  H      -1.274981     -1.022527      2.600359
  H      -1.070173     -4.212039      4.403327
  H       0.564972     -6.010195      3.886767
  H       4.814482     -7.715318      1.608039
  H       7.116964     -6.925936      2.061067
  H       7.530445     -4.543728      2.694286
  H       5.600411     -2.971445      2.869483
  H       3.299537     -3.756291      2.427541
  H       1.604622     -4.017128      0.213178
  H       0.013177     -2.189527      0.759996
  H      -9.308618     -3.616774      5.686123
  H      -8.295203     -5.051427      5.966087
  H      -9.215787     -4.888408      4.450570
  H      -6.991328     -3.012738      5.420981
  H      -7.000108     -1.876033      3.375961
  H      -8.683548     -1.933743      3.954046
  H      -6.257347     -3.073373      1.426121
  H      -6.841407     -4.175201     -0.721709
  H      -8.415291     -6.699226     -3.945452
  H      -6.960352     -8.696284     -4.154160
  H      -5.936765     -9.724169     -2.122171
  H      -6.418986     -8.746687      0.123690
  H      -7.907532     -6.780654      0.338929
  H     -10.940718     -4.495397      0.566691
  H     -10.367989     -3.317813      2.676787
  H      -5.734828     -5.891179      7.310226
  H      -5.580775     -4.118439      7.242222
  H      -5.152325     -4.990936      8.740050
  H      -3.265945     -6.094724      7.556214
  H      -2.904534     -3.998062      8.737044
  H      -3.307701     -3.054636      7.295849
  H      -1.076507     -6.120741      7.429134
  H       1.289941     -6.068005      6.763336
  H       3.170519     -4.985623      8.565793
  H       4.379810     -6.989786      9.395457
  H       5.722257     -8.384301      7.822727
  H       5.829652     -7.764308      5.405265
  H       4.579243     -5.791394      4.569862
  H       1.061099     -1.788525      6.286568
  H      -1.340612     -1.860424      6.893364
  N      -4.338293     -2.518629      5.193461
  N      -4.919813     -1.452199      5.776237
  H      -5.816077     -1.144598      5.371938
  H      -4.290063     -0.664529      5.950571
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235262308503
  N      -3.588857     -3.578237      2.524318
  C      -3.430026     -4.602814      1.491469
  C      -3.377376     -5.991256      2.106470
  N      -4.440668     -6.128951      3.121209
  C      -5.783648     -6.265785      2.518987
  C      -6.839431     -5.754673      3.484407
  N      -6.383395     -4.501344      4.088301
  Mo     -4.448936     -4.126116      4.274304
  N      -3.660157     -5.364435      5.650371
  C      -3.191893     -6.658038      5.160493
  C      -4.150974     -7.194888      4.105858
  H      -3.131065     -7.393702      5.981618
  H      -2.169039     -6.585978      4.739129
  H      -5.100121     -7.459985      4.592363
  H      -3.756376     -8.096043      3.599082
  H      -7.777012     -5.620058      2.919530
  H      -7.051529     -6.515550      4.262640
  H      -5.805421     -5.645920      1.613221
  H      -5.978918     -7.313182      2.222153
  H      -2.492051     -4.452114      0.929715
  H      -4.250025     -4.545420      0.743072
  H      -2.414785     -6.111078      2.622240
  H      -3.460609     -6.779576      1.333797
  C      -3.939256     -1.103236      2.307660
  C      -2.995599     -2.292560      2.139162
  C      -1.662485     -2.042504      2.892895
  C      -0.643556     -3.108948      2.610508
  C      -0.485647     -4.203098      3.471343
  C       0.424828     -5.219764      3.179457
  C       1.180749     -5.170532      2.003164
  S       2.298563     -6.501760      1.626203
  C       3.904072     -5.821803      1.971831
  C       4.989570     -6.710512      1.881026
  C       6.282949     -6.264123      2.146601
  C       6.514816     -4.931736      2.503740
  C       5.434412     -4.052237      2.593014
  C       4.133587     -4.487558      2.331150
  C       1.020282     -4.090897      1.122222
  C       0.127617     -3.068719      1.436867
  C      -8.630115     -4.364346      5.209329
  C      -7.433986     -3.618418      4.610783
  C      -7.863908     -2.546178      3.560032
  C      -8.273729     -3.111416      2.232102
  C      -7.304957     -3.330651      1.236579
  C      -7.635586     -3.935857      0.028818
  C      -8.950930     -4.363926     -0.203600
  S      -9.407794     -5.133894     -1.738520
  C      -8.315095     -6.533643     -1.825400
  C      -8.051239     -7.062118     -3.098741
  C      -7.243785     -8.191695     -3.232699
  C      -6.677314     -8.795605     -2.107059
  C      -6.937854     -8.264390     -0.840936
  C      -7.758487     -7.146214     -0.693440
  C      -9.933253     -4.129496      0.766331
  C      -9.594999     -3.495037      1.963470
  C      -5.112217     -5.074636      7.640548
  C      -3.678154     -5.204607      7.110998
  C      -2.833466     -4.021306      7.614325
  C      -1.389358     -4.014483      7.185687
  C      -0.607291     -5.179418      7.152971
  C       0.732975     -5.151228      6.773231
  C       1.341023     -3.935172      6.433482
  S       2.999800     -3.809522      5.818701
  C       3.835843     -5.202942      6.540470
  C       3.811714     -5.442260      7.923050
  C       4.528021     -6.513596      8.453726
  C       5.292435     -7.336934      7.619245
  C       5.328426     -7.086688      6.246569
  C       4.594910     -6.029856      5.702008
  C       0.580427     -2.758649      6.474765
  C      -0.766339     -2.809689      6.831968
  H      -4.200150     -0.960021      3.363244
  H      -3.463783     -0.181729      1.937963
  H      -4.866213     -1.261958      1.739057
  H      -2.744970     -2.356060      1.063387
  H      -1.895235     -2.006361      3.968574
  H      -1.269314     -1.057812      2.591765
  H      -1.068747     -4.248869      4.392551
  H       0.564144     -6.049368      3.873824
  H       4.814866     -7.754122      1.610535
  H       7.115649     -6.966663      2.077429
  H       7.527214     -4.586167      2.716444
  H       5.596833     -3.012624      2.883697
  H       3.298329     -3.795449      2.427268
  H       1.605351     -4.053592      0.201961
  H       0.016233     -2.224626      0.751085
  H      -9.301013     -3.648423      5.705395
  H      -8.290556     -5.089468      5.962847
  H      -9.216842     -4.904553      4.453487
  H      -6.983085     -3.048140      5.438173
  H      -6.997918     -1.882585      3.410081
  H      -8.678457     -1.945157      3.994954
  H      -6.273184     -3.029429      1.427819
  H      -6.872804     -4.093731     -0.735493
  H      -8.472576     -6.579478     -3.982768
  H      -7.045081     -8.592466     -4.228362
  H      -6.035649     -9.670994     -2.215980
  H      -6.503695     -8.727882      0.047523
  H      -7.964212     -6.744994      0.299083
  H     -10.958478     -4.455706      0.584350
  H     -10.370578     -3.317165      2.711833
  H      -5.721879     -5.930421      7.316983
  H      -5.572857     -4.157520      7.244004
  H      -5.130899     -5.025770      8.740495
  H      -3.250272     -6.126977      7.545561
  H      -2.887373     -4.023405      8.718066
  H      -3.305374     -3.087864      7.276184
  H      -1.053765     -6.139894      7.418510
  H       1.308365     -6.076838      6.735387
  H       3.228427     -4.790483      8.574926
  H       4.500231     -6.698733      9.529193
  H       5.857888     -8.169375      8.041189
  H       5.918418     -7.723298      5.584663
  H       4.606516     -5.847308      4.627563
  H       1.042752     -1.804874      6.212257
  H      -1.352900     -1.887879      6.839313
  N      -4.326091     -2.553483      5.195984
  N      -4.898731     -1.486641      5.781936
  H      -5.794098     -1.173006      5.380521
  H      -4.264753     -0.702913      5.952971
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235213629708
  N      -3.604023     -3.589905      2.523587
  C      -3.447593     -4.622190      1.497922
  C      -3.392975     -6.005889      2.122996
  N      -4.454077     -6.136072      3.140856
  C      -5.798896     -6.277261      2.543538
  C      -6.851828     -5.758828      3.508128
  N      -6.394174     -4.501121      4.102031
  Mo     -4.459188     -4.124972      4.279886
  N      -3.665841     -5.354661      5.661276
  C      -3.200595     -6.652495      5.180054
  C      -4.162806     -7.195539      4.131798
  H      -3.139281     -7.382281      6.006385
  H      -2.178545     -6.584996      4.756002
  H      -5.110835     -7.456435      4.622730
  H      -3.770288     -8.100466      3.630124
  H      -7.790887     -5.628137      2.944773
  H      -7.062036     -6.513620      4.292719
  H      -5.823811     -5.664459      1.633138
  H      -5.995042     -7.326896      2.255157
  H      -2.511378     -4.475563      0.932109
  H      -4.269825     -4.570981      0.751531
  H      -2.429316     -6.121478      2.637729
  H      -3.477539     -6.799958      1.356357
  C      -3.961159     -1.118809      2.284955
  C      -3.014234     -2.306785      2.126164
  C      -1.680418     -2.046633      2.875490
  C      -0.658681     -3.112028      2.598952
  C      -0.496325     -4.200565      3.466166
  C       0.417009     -5.216047      3.179158
  C       1.171495     -5.171411      2.001805
  S       2.295998     -6.499222      1.633074
  C       3.898567     -5.806460      1.967524
  C       4.991518     -6.684163      1.861042
  C       6.283541     -6.225943      2.112837
  C       6.506601     -4.892737      2.472308
  C       5.418738     -4.024173      2.577719
  C       4.119347     -4.471272      2.329163
  C       1.005800     -4.098125      1.114072
  C       0.110351     -3.076882      1.423723
  C      -8.641029     -4.359708      5.220951
  C      -7.443661     -3.615713      4.622463
  C      -7.871652     -2.543645      3.570340
  C      -8.269556     -3.108400      2.238710
  C      -7.293251     -3.316612      1.248186
  C      -7.611421     -3.923054      0.037729
  C      -8.921547     -4.362665     -0.202674
  S      -9.361661     -5.136645     -1.740513
  C      -8.253769     -6.524765     -1.821073
  C      -8.000124     -7.068849     -3.089903
  C      -7.181644     -8.191218     -3.217751
  C      -6.594020     -8.772084     -2.090817
  C      -6.844267     -8.225079     -0.829357
  C      -7.675565     -7.114056     -0.687588
  C      -9.911731     -4.137837      0.761484
  C      -9.586035     -3.502135      1.961494
  C      -5.108713     -5.045254      7.655151
  C      -3.677195     -5.183358      7.120849
  C      -2.826961     -3.998494      7.611079
  C      -1.383579     -4.002551      7.180297
  C      -0.604866     -5.170170      7.165199
  C       0.735257     -5.151793      6.784473
  C       1.346081     -3.943047      6.424381
  S       3.005647     -3.832594      5.809141
  C       3.823117     -5.240373      6.524412
  C       3.758186     -5.508936      7.900219
  C       4.459541     -6.590971      8.429199
  C       5.248967     -7.396196      7.600300
  C       5.324548     -7.117531      6.234683
  C       4.606188     -6.049877      5.691135
  C       0.589239     -2.763672      6.448156
  C      -0.757328     -2.805181      6.807590
  H      -4.220293     -0.965589      3.339566
  H      -3.489501     -0.199591      1.904797
  H      -4.888862     -1.286380      1.719907
  H      -2.765106     -2.379596      1.050595
  H      -1.911312     -2.002760      3.951248
  H      -1.291066     -1.063200      2.565516
  H      -1.077781     -4.242916      4.388596
  H       0.560320     -6.040464      3.878818
  H       4.823658     -7.728500      1.589043
  H       7.122255     -6.919969      2.031373
  H       7.517994     -4.538181      2.674727
  H       5.574325     -2.984174      2.870720
  H       3.278535     -3.787710      2.437355
  H       1.589785     -4.064387      0.192993
  H      -0.004677     -2.237257      0.733084
  H      -9.312076     -3.642704      5.715221
  H      -8.302836     -5.084199      5.975711
  H      -9.227194     -4.900580      4.465128
  H      -6.992654     -3.044863      5.449374
  H      -7.007695     -1.875933      3.427323
  H      -8.691632     -1.946885      4.000880
  H      -6.265373     -3.005906      1.445592
  H      -6.842878     -4.073339     -0.722318
  H      -8.438414     -6.604210     -3.975324
  H      -6.991100     -8.604481     -4.209898
  H      -5.944047     -9.641867     -2.195358
  H      -6.393731     -8.670436      0.060241
  H      -7.872795     -6.700370      0.301534
  H     -10.932867     -4.473006      0.572974
  H     -10.367268     -3.332474      2.705873
  H      -5.722106     -5.902329      7.342258
  H      -5.568867     -4.130653      7.252254
  H      -5.122198     -4.986250      8.754703
  H      -3.250140     -6.103518      7.560893
  H      -2.879872     -3.988900      8.714791
  H      -3.295497     -3.066887      7.263550
  H      -1.053972     -6.124835      7.446885
  H       1.308634     -6.079289      6.762134
  H       3.155007     -4.871225      8.547982
  H       4.400455     -6.798786      9.499240
  H       5.802804     -8.236969      8.021131
  H       5.934290     -7.740205      5.577409
  H       4.648701     -5.844658      4.621645
  H       1.054108     -1.815325      6.170905
  H      -1.340946     -1.881507      6.801585
  N      -4.330052     -2.548093      5.193066
  N      -4.895900     -1.479201      5.777989
  H      -5.795728     -1.168329      5.384667
  H      -4.261003     -0.694465      5.936513
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235266165055
  N      -3.593409     -3.576353      2.522593
  C      -3.433867     -4.603370      1.492240
  C      -3.379188     -5.990139      2.110654
  N      -4.442124     -6.126461      3.125875
  C      -5.785268     -6.265623      2.524515
  C      -6.841031     -5.753423      3.489348
  N      -6.385725     -4.498678      4.090874
  Mo     -4.451505     -4.121094      4.274536
  N      -3.660234     -5.355933      5.652375
  C      -3.192239     -6.650737      5.165507
  C      -4.151620     -7.190143      4.112590
  H      -3.131258     -7.384416      5.988401
  H      -2.169495     -6.579734      4.743697
  H      -5.100415     -7.454485      4.600190
  H      -3.756947     -8.092263      3.607583
  H      -7.778815     -5.620354      2.924444
  H      -7.052523     -6.512907      4.269090
  H      -5.808073     -5.647645      1.617490
  H      -5.979802     -7.313805      2.229907
  H      -2.496508     -4.453002      0.929358
  H      -4.254499     -4.548992      0.744328
  H      -2.416354     -6.107384      2.626565
  H      -3.461612     -6.780491      1.339955
  C      -3.948867     -1.103210      2.298081
  C      -3.002577     -2.290944      2.133505
  C      -1.669901     -2.036010      2.886446
  C      -0.648604     -3.100766      2.606134
  C      -0.488257     -4.193319      3.468623
  C       0.424526     -5.208341      3.178177
  C       1.180592     -5.158949      2.001997
  S       2.303377     -6.486772      1.627948
  C       3.905907     -5.800629      1.975470
  C       4.996799     -6.681115      1.870432
  C       6.288513     -6.228747      2.134038
  C       6.513281     -4.898616      2.503830
  C       5.427501     -4.027330      2.607559
  C       4.128357     -4.468597      2.347372
  C       1.017419     -4.081179      1.119274
  C       0.122274     -3.060703      1.432297
  C      -8.633505     -4.361061      5.209712
  C      -7.436931     -3.615489      4.611579
  C      -7.865886     -2.544618      3.559037
  C      -8.270226     -3.111533      2.230179
  C      -7.297520     -3.329817      1.238291
  C      -7.622771     -3.936365      0.029779
  C      -8.936573     -4.366860     -0.207024
  S      -9.386632     -5.138138     -1.743346
  C      -8.299483     -6.542788     -1.820281
  C      -8.027809     -7.073484     -3.091053
  C      -7.224469     -8.206853     -3.217632
  C      -6.669858     -8.812450     -2.086999
  C      -6.938233     -8.279081     -0.823427
  C      -7.754931     -7.157063     -0.683405
  C      -9.922763     -4.133499      0.759226
  C      -9.589854     -3.497678      1.957170
  C      -5.108876     -5.057401      7.643877
  C      -3.675871     -5.192487      7.112749
  C      -2.826740     -4.010744      7.612349
  C      -1.382597     -4.011648      7.183822
  C      -0.605108     -5.179816      7.157581
  C       0.735246     -5.159079      6.777708
  C       1.347975     -3.947345      6.431062
  S       3.007352     -3.831879      5.816035
  C       3.832098     -5.234367      6.533301
  C       3.798091     -5.482497      7.914088
  C       4.505161     -6.561246      8.442174
  C       5.269980     -7.383450      7.606933
  C       5.315454     -7.124789      6.236087
  C       4.591092     -6.060432      5.693979
  C       0.592219     -2.767530      6.466158
  C      -0.754725     -2.811225      6.823814
  H      -4.210197     -0.957064      3.353144
  H      -3.475493     -0.181863      1.925301
  H      -4.875431     -1.266055      1.729855
  H      -2.751880     -2.357395      1.057911
  H      -1.902548     -1.997848      3.962055
  H      -1.279075     -1.051172      2.582767
  H      -1.070867     -4.239120      4.390138
  H       0.565955     -6.036407      3.873949
  H       4.827607     -7.723081      1.590286
  H       7.125525     -6.924946      2.053668
  H       7.524373     -4.548567      2.715399
  H       5.584420     -2.989770      2.908402
  H       3.288961     -3.783121      2.454719
  H       1.602701     -4.043715      0.199158
  H       0.008913     -2.217869      0.745296
  H      -9.305306     -3.644791      5.704041
  H      -8.294580     -5.085142      5.964522
  H      -9.219089     -4.902460      4.453836
  H      -6.986987     -3.044089      5.438728
  H      -7.000644     -1.879538      3.411360
  H      -8.682839     -1.944806      3.991104
  H      -6.266974     -3.026538      1.432868
  H      -6.857014     -4.093168     -0.731745
  H      -8.439852     -6.589665     -3.978806
  H      -7.019554     -8.609337     -4.211344
  H      -6.031382     -9.690869     -2.190127
  H      -6.513539     -8.743865      0.068930
  H      -7.967025     -6.754317      0.307119
  H     -10.946770     -4.461548      0.573732
  H     -10.368351     -3.320625      2.702692
  H      -5.721385     -5.912317      7.323412
  H      -5.567618     -4.140059      7.245672
  H      -5.125752     -5.005671      8.743728
  H      -3.250072     -6.115121      7.548802
  H      -2.880990     -4.008817      8.716062
  H      -3.294848     -3.076718      7.270719
  H      -1.055435     -6.137005      7.428527
  H       1.307149     -6.087107      6.745530
  H       3.214373     -4.831669      8.566566
  H       4.469888     -6.753153      9.516230
  H       5.828352     -8.221651      8.026903
  H       5.905900     -7.760507      5.573707
  H       4.610032     -5.870993      4.620884
  H       1.058274     -1.817045      6.198350
  H      -1.337491     -1.887003      6.826385
  N      -4.328743     -2.546911      5.193593
  N      -4.900947     -1.480528      5.779554
  H      -5.798749     -1.169741      5.381459
  H      -4.268146     -0.695132      5.945950
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235227901738
  N      -3.590283     -3.593672      2.530218
  C      -3.431033     -4.623005      1.502198
  C      -3.379338     -6.008550      2.123605
  N      -4.443468     -6.141266      3.138111
  C      -5.786098     -6.280132      2.535434
  C      -6.842409     -5.763973      3.497668
  N      -6.386012     -4.508498      4.096807
  Mo     -4.451463     -4.133438      4.282264
  N      -3.664331     -5.365908      5.664345
  C      -3.195760     -6.661611      5.180426
  C      -4.154516     -7.202801      4.127618
  H      -3.135984     -7.393695      6.004816
  H      -2.172492     -6.591784      4.759680
  H      -5.103954     -7.465407      4.614912
  H      -3.760004     -8.106371      3.625089
  H      -7.779442     -5.630970      2.931532
  H      -7.055809     -6.521533      4.278799
  H      -5.806777     -5.664393      1.626898
  H      -5.981677     -7.328747      2.243156
  H      -2.492556     -4.475331      0.940486
  H      -4.250387     -4.568661      0.752937
  H      -2.417201     -6.126064      2.640762
  H      -3.462101     -6.800466      1.354575
  C      -3.936699     -1.119118      2.303472
  C      -2.994762     -2.310551      2.140224
  C      -1.661450     -2.059949      2.893370
  C      -0.644554     -3.129547      2.615438
  C      -0.488701     -4.220590      3.480596
  C       0.419418     -5.240406      3.192325
  C       1.174600     -5.197876      2.015313
  S       2.287965     -6.533952      1.642184
  C       3.896556     -5.852027      1.968771
  C       4.979243     -6.745571      1.892679
  C       6.274633     -6.297733      2.145619
  C       6.511284     -4.959123      2.475357
  C       5.433687     -4.074896      2.550090
  C       4.130863     -4.511553      2.300630
  C       1.016613     -4.121131      1.130409
  C       0.126472     -3.095649      1.441460
  C      -8.633289     -4.368605      5.216437
  C      -7.436217     -3.624205      4.617871
  C      -7.864831     -2.551527      3.566903
  C      -8.274730     -3.115522      2.238446
  C      -7.306051     -3.333532      1.242575
  C      -7.637175     -3.935580      0.033388
  C      -8.952879     -4.361911     -0.200126
  S      -9.409725     -5.128096     -1.737002
  C      -8.294604     -6.508722     -1.841893
  C      -8.047608     -7.037406     -3.118541
  C      -7.223084     -8.152989     -3.265085
  C      -6.622565     -8.742063     -2.149235
  C      -6.866187     -8.210390     -0.879950
  C      -7.703618     -7.106516     -0.719573
  C      -9.934957     -4.129356      0.770519
  C      -9.596281     -3.497654      1.969001
  C      -5.119882     -5.074191      7.651817
  C      -3.684721     -5.200916      7.124418
  C      -2.844853     -4.013125      7.625446
  C      -1.400916     -3.999863      7.196093
  C      -0.613220     -5.160961      7.162886
  C       0.726595     -5.126348      6.781754
  C       1.328664     -3.907208      6.442215
  S       2.986146     -3.772376      5.825821
  C       3.827433     -5.169828      6.533597
  C       3.816726     -5.414481      7.915398
  C       4.536794     -6.488895      8.434713
  C       5.291707     -7.309911      7.589400
  C       5.314497     -7.054306      6.217438
  C       4.577052     -5.994359      5.684338
  C       0.562384     -2.734456      6.484168
  C      -0.783885     -2.792081      6.842049
  H      -4.199017     -0.972198      3.358199
  H      -3.459182     -0.199573      1.931542
  H      -4.863010     -1.278284      1.733866
  H      -2.743884     -2.378801      1.064796
  H      -1.894416     -2.019031      3.968823
  H      -1.266229     -1.077261      2.588379
  H      -1.071534     -4.262022      4.402138
  H       0.556677     -6.067964      3.889538
  H       4.800768     -7.793895      1.643731
  H       7.105111     -7.003950      2.088212
  H       7.525237     -4.612290      2.678378
  H       5.599920     -3.030197      2.819606
  H       3.297790     -3.815312      2.385427
  H       1.601452     -4.088803      0.209812
  H       0.016647     -2.254022      0.752408
  H      -9.303609     -3.651684      5.711847
  H      -8.294724     -5.093622      5.970505
  H      -9.220305     -4.908618      4.460680
  H      -6.985181     -3.054019      5.445259
  H      -6.998324     -1.888462      3.417522
  H      -8.679079     -1.949979      4.001656
  H      -6.274095     -3.033410      1.434333
  H      -6.874483     -4.092086     -0.731287
  H      -8.495568     -6.565770     -3.995377
  H      -7.037858     -8.554154     -4.263189
  H      -5.967664     -9.606260     -2.268267
  H      -6.405466     -8.662364      0.001038
  H      -7.895864     -6.704941      0.275525
  H     -10.960408     -4.454412      0.587767
  H     -10.371775     -3.320615      2.717662
  H      -5.726161     -5.933134      7.330267
  H      -5.583238     -4.159966      7.251811
  H      -5.140043     -5.021847      8.751571
  H      -3.254453     -6.120537      7.562410
  H      -2.898409     -4.013552      8.729198
  H      -3.321176     -3.082442      7.285890
  H      -1.054758     -6.123703      7.428534
  H       1.306265     -6.049259      6.743554
  H       3.240939     -4.764467      8.575652
  H       4.519446     -6.678215      9.509667
  H       5.860301     -8.144671      8.002456
  H       5.897252     -7.688871      5.547203
  H       4.578470     -5.807351      4.610569
  H       1.019719     -1.778457      6.220978
  H      -1.374857     -1.873106      6.849882
  N      -4.327991     -2.556701      5.197042
  N      -4.900461     -1.487935      5.779653
  H      -5.796808     -1.176616      5.378624
  H      -4.266766     -0.703115      5.946758
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235270416328
  N      -3.593318     -3.581060      2.526412
  C      -3.433567     -4.608738      1.496724
  C      -3.379507     -5.995169      2.115980
  N      -4.442869     -6.130731      3.130882
  C      -5.785780     -6.270119      2.529002
  C      -6.841896     -5.756958      3.492980
  N      -6.386577     -4.501938      4.093886
  Mo     -4.452369     -4.124658      4.278264
  N      -3.662163     -5.358650      5.657337
  C      -3.193696     -6.653641      5.171384
  C      -4.152702     -7.193753      4.118423
  H      -3.132929     -7.386829      5.994724
  H      -2.170798     -6.582775      4.749930
  H      -5.101679     -7.457774      4.605850
  H      -3.757859     -8.096218      3.614161
  H      -7.779410     -5.624011      2.927611
  H      -7.053933     -6.515957      4.273062
  H      -5.808006     -5.652816      1.621527
  H      -5.980378     -7.318482      2.235086
  H      -2.495890     -4.458951      0.934237
  H      -4.253793     -4.554513      0.748382
  H      -2.416912     -6.112221      2.632375
  H      -3.461727     -6.785989      1.345741
  C      -3.945627     -1.107363      2.302224
  C      -3.000895     -2.296310      2.137367
  C      -1.667796     -2.043117      2.890139
  C      -0.648113     -3.109478      2.610077
  C      -0.488600     -4.201445      3.473450
  C       0.422430     -5.218094      3.183130
  C       1.177002     -5.171286      2.005864
  S       2.295676     -6.502330      1.630768
  C       3.901023     -5.818579      1.969806
  C       4.988279     -6.704757      1.875283
  C       6.281736     -6.254885      2.134542
  C       6.511878     -4.921595      2.489371
  C       5.429736     -4.044645      2.582543
  C       4.128867     -4.483355      2.326632
  C       1.014772     -4.093986      1.122395
  C       0.121830     -3.071629      1.435547
  C      -8.634819     -4.364102      5.211751
  C      -7.437781     -3.618625      4.614451
  C      -7.866101     -2.546932      3.562436
  C      -8.270796     -3.112601      2.233123
  C      -7.298376     -3.329955      1.240737
  C      -7.624056     -3.935092      0.031631
  C      -8.937951     -4.365194     -0.205294
  S      -9.388373     -5.135123     -1.742198
  C      -8.292408     -6.532484     -1.826510
  C      -8.023225     -7.059603     -3.099297
  C      -7.212950     -8.187408     -3.231270
  C      -6.648839     -8.790749     -2.104134
  C      -6.914723     -8.260901     -0.838551
  C      -7.738309     -7.144627     -0.693106
  C      -9.923855     -4.132721      0.761470
  C      -9.590575     -3.498121      1.959958
  C      -5.112062     -5.061856      7.648176
  C      -3.678622     -5.194293      7.117550
  C      -2.832369     -4.010227      7.616461
  C      -1.388556     -4.006627      7.186727
  C      -0.607495     -5.172350      7.158927
  C       0.732612     -5.147114      6.778302
  C       1.341429     -3.933137      6.432584
  S       3.000561     -3.811278      5.818102
  C       3.829334     -5.213272      6.531688
  C       3.795829     -5.465159      7.911803
  C       4.505984     -6.543245      8.437119
  C       5.273357     -7.360934      7.599805
  C       5.318360     -7.098464      6.229676
  C       4.590943     -6.034789      5.690294
  C       0.581969     -2.755735      6.469062
  C      -0.764637     -2.803978      6.827256
  H      -4.206967     -0.961365      3.357316
  H      -3.470926     -0.186495      1.929956
  H      -4.872271     -1.268722      1.733748
  H      -2.750422     -2.362974      1.061737
  H      -1.900244     -2.004256      3.965772
  H      -1.275516     -1.058948      2.586150
  H      -1.070738     -4.245774      4.395341
  H       0.562985     -6.045967      3.879340
  H       4.814872     -7.749131      1.606923
  H       7.115843     -6.955468      2.062547
  H       7.524318     -4.573384      2.697505
  H       5.590880     -3.004391      2.871624
  H       3.292331     -3.793184      2.425698
  H       1.598907     -4.058509      0.201470
  H       0.009053     -2.229299      0.747832
  H      -9.306413     -3.647833      5.706366
  H      -8.296403     -5.088781      5.966213
  H      -9.220454     -4.904745      4.455371
  H      -6.988046     -3.047870      5.442156
  H      -7.000543     -1.882156      3.415184
  H      -8.682783     -1.947002      3.994845
  H      -6.267716     -3.027134      1.435393
  H      -6.858479     -4.091248     -0.730214
  H      -8.442641     -6.577274     -3.984400
  H      -7.010093     -8.587161     -4.226505
  H      -6.004933     -9.664683     -2.211506
  H      -6.482605     -8.724000      0.051113
  H      -7.948377     -6.744628      0.298972
  H     -10.947936     -4.460536      0.575963
  H     -10.368873     -3.321778      2.705863
  H      -5.722667     -5.918194      7.327873
  H      -5.572581     -4.145636      7.249439
  H      -5.129418     -5.009681      8.747996
  H      -3.251002     -6.115730      7.554339
  H      -2.885724     -4.008371      8.720215
  H      -3.303496     -3.077553      7.275194
  H      -1.054597     -6.131198      7.429338
  H       1.307361     -6.073339      6.745171
  H       3.210114     -4.817789      8.565934
  H       4.471072     -6.738134      9.510650
  H       5.834153     -8.198587      8.017636
  H       5.910873     -7.730559      5.565678
  H       4.609595     -5.842339      4.617734
  H       1.044963     -1.803502      6.202136
  H      -1.350253     -1.881559      6.831096
  N      -4.330065     -2.549744      5.196270
  N      -4.903195     -1.483118      5.781280
  H      -5.800353     -1.172339      5.381699
  H      -4.270538     -0.697706      5.948530
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235253940737
  N      -3.600359     -3.575576      2.522853
  C      -3.442775     -4.603041      1.492530
  C      -3.387227     -5.989687      2.111205
  N      -4.448629     -6.125670      3.128087
  C      -5.792701     -6.265002      2.528736
  C      -6.846987     -5.752467      3.494898
  N      -6.390924     -4.497414      4.095074
  Mo     -4.456449     -4.119799      4.275957
  N      -3.663574     -5.354227      5.653328
  C      -3.196105     -6.649142      5.166164
  C      -4.156793     -7.189120      4.114787
  H      -3.133331     -7.382491      5.989216
  H      -2.174100     -6.577925      4.742615
  H      -5.105018     -7.453421      4.603512
  H      -3.762584     -8.091298      3.609545
  H      -7.785490     -5.619618      2.931164
  H      -7.057296     -6.511532      4.275373
  H      -5.816827     -5.647301      1.621562
  H      -5.987849     -7.313267      2.234747
  H      -2.506519     -4.452840      0.927840
  H      -4.264847     -4.548811      0.746221
  H      -2.423608     -6.106904      2.625649
  H      -3.470904     -6.780146      1.340753
  C      -3.953605     -1.101898      2.299589
  C      -3.009104     -2.290663      2.132591
  C      -1.674687     -2.037266      2.883011
  C      -0.655103     -3.103202      2.600938
  C      -0.493650     -4.195141      3.464004
  C       0.417517     -5.211206      3.172405
  C       1.170947     -5.163349      1.994486
  S       2.292601     -6.491869      1.619602
  C       3.895278     -5.808346      1.971734
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  C       6.277128     -6.239528      2.133414
  C       6.502612     -4.910927      2.508145
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  C       1.006581     -4.086305      1.111119
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  C      -7.870910     -2.544389      3.561463
  C      -8.276228     -3.114333      2.234212
  C      -7.303937     -3.336038      1.242637
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  C      -8.943385     -4.378578     -0.198162
  S      -9.393877     -5.158026     -1.730161
  C      -8.280767     -6.541625     -1.816595
  C      -8.021073     -7.077367     -3.087665
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  C      -6.867514     -8.241830     -0.830049
  C      -7.703947     -7.135240     -0.684632
  C      -9.929260     -4.141742      0.767618
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  C      -2.823941     -4.009140      7.610222
  C      -1.380694     -4.013169      7.178805
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  C       0.733803     -5.165460      6.768741
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  C       3.834285     -5.239234      6.527706
  C       3.809573     -5.472487      7.911315
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  C       5.277011     -7.378537      7.614433
  C       5.313406     -7.134546      6.240638
  C       4.586642     -6.075085      5.692164
  C       0.595156     -2.773863      6.455757
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  H      -4.210889     -0.954627      3.355505
  H      -3.480552     -0.181328      1.924496
  H      -4.882391     -1.264123      1.734891
  H      -2.760648     -2.357152      1.056489
  H      -1.905343     -1.998799      3.959043
  H      -1.283383     -1.052803      2.578704
  H      -1.074106     -4.238788      4.386919
  H       0.560113     -6.038608      3.868716
  H       4.815637     -7.730443      1.581801
  H       7.113565     -6.936329      2.052279
  H       7.513702     -4.562730      2.722747
  H       5.574943     -3.002461      2.917430
  H       3.279573     -3.791838      2.457048
  H       1.589845     -4.050139      0.189669
  H      -0.001293     -2.222527      0.737657
  H      -9.309047     -3.641023      5.709694
  H      -8.298759     -5.081529      5.970593
  H      -9.224571     -4.899856      4.460549
  H      -6.991246     -3.041211      5.441955
  H      -7.005328     -1.880202      3.411665
  H      -8.687291     -1.943277      3.992796
  H      -6.273263     -3.032469      1.436039
  H      -6.863987     -4.107068     -0.724476
  H      -8.458060     -6.609036     -3.971767
  H      -7.002524     -8.602659     -4.213245
  H      -5.957145     -9.646937     -2.201255
  H      -6.417558     -8.690484      0.058175
  H      -7.906445     -6.728028      0.306107
  H     -10.953186     -4.471165      0.584116
  H     -10.374137     -3.322123      2.708407
  H      -5.722716     -5.905416      7.327790
  H      -5.565512     -4.133409      7.250624
  H      -5.122555     -5.000678      8.747392
  H      -3.251078     -6.112888      7.549482
  H      -2.875734     -4.005759      8.714090
  H      -3.291275     -3.074669      7.268627
  H      -1.057654     -6.138990      7.424174
  H       1.303656     -6.094705      6.735748
  H       3.231103     -4.813905      8.560676
  H       4.490895     -6.726735      9.522314
  H       5.837207     -8.212953      8.039467
  H       5.898554     -7.778089      5.581119
  H       4.598540     -5.897193      4.616991
  H       1.062699     -1.824639      6.186039
  H      -1.331765     -1.888870      6.819753
  N      -4.334346     -2.545089      5.194454
  N      -4.909203     -1.478415      5.777983
  H      -5.805106     -1.167677      5.375560
  H      -4.277073     -0.692695      5.945786
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235271454750
  N      -3.593269     -3.579753      2.524291
  C      -3.433576     -4.607780      1.494899
  C      -3.379090     -5.993973      2.114601
  N      -4.442357     -6.129425      3.129591
  C      -5.785388     -6.269261      2.528037
  C      -6.841426     -5.755931      3.492010
  N      -6.386285     -4.500568      4.092395
  Mo     -4.452098     -4.122991      4.276354
  N      -3.661532     -5.356647      5.655588
  C      -3.193064     -6.651803      5.170108
  C      -4.152019     -7.192211      4.117316
  H      -3.132412     -7.384735      5.993689
  H      -2.170115     -6.581100      4.748742
  H      -5.100952     -7.456232      4.604824
  H      -3.757079     -8.094728      3.613226
  H      -7.778997     -5.623329      2.926652
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  H      -5.808000     -5.652336      1.620327
  H      -5.979858     -7.317776      2.234555
  H      -2.496149     -4.458001      0.932009
  H      -4.254086     -4.554047      0.746845
  H      -2.416445     -6.110561      2.631009
  H      -3.461130     -6.785060      1.344612
  C      -3.946064     -1.106316      2.299247
  C      -3.001092     -2.295096      2.134721
  C      -1.668022     -2.041367      2.887407
  C      -0.647969     -3.107406      2.607424
  C      -0.488100     -4.199355      3.470755
  C       0.423494     -5.215515      3.180552
  C       1.178746     -5.167901      2.003781
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  C       6.511891     -4.909080      2.497165
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  C       4.127719     -4.476607      2.336137
  C       1.016114     -4.090685      1.120282
  C       0.122192     -3.069061      1.433047
  C      -8.634242     -4.362841      5.210953
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  C      -7.866542     -2.546101      3.560689
  C      -8.272086     -3.112586      2.231993
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  C      -7.626743     -3.937052      0.030835
  C      -8.940717     -4.367684     -0.204707
  S      -9.392029     -5.139782     -1.740253
  C      -8.295235     -6.536550     -1.823495
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  C      -7.218764     -8.195289     -3.226012
  C      -6.651064     -8.794635     -2.098560
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  C      -7.737503     -7.144677     -0.689699
  C      -9.926023     -4.134332      0.762443
  C      -9.592004     -3.498482      1.960073
  C      -5.111305     -5.058080      7.646227
  C      -3.677936     -5.191996      7.115851
  C      -2.830475     -4.008786      7.614842
  C      -1.386328     -4.007436      7.186303
  C      -0.606894     -5.174294      7.159934
  C       0.733451     -5.151332      6.780037
  C       1.344213     -3.938527      6.433654
  S       3.003410     -3.819718      5.818749
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  C       0.586450     -2.759990      6.468827
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  H      -4.206969     -0.959683      3.354360
  H      -3.471781     -0.185555      1.926177
  H      -4.872917     -1.268295      1.731278
  H      -2.750656     -2.362111      1.059100
  H      -1.900503     -2.002440      3.963023
  H      -1.276112     -1.057104      2.583251
  H      -1.070143     -4.243798      4.392699
  H       0.564614     -6.043111      3.876946
  H       4.822594     -7.737324      1.602185
  H       7.121422     -6.939393      2.061532
  H       7.523368     -4.559073      2.706958
  H       5.585612     -2.996085      2.887838
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  H       1.600901     -4.054551      0.199798
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  H      -9.305816     -3.646579      5.705600
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  H      -8.682990     -1.945976      3.993267
  H      -6.269600     -3.027367      1.432703
  H      -6.861664     -4.093891     -0.731371
  H      -8.451607     -6.588289     -3.980772
  H      -7.018488     -8.598136     -4.220521
  H      -6.006914     -9.668509     -2.204981
  H      -6.478658     -8.720825      0.055995
  H      -7.944968     -6.741560      0.301674
  H     -10.950156     -4.462592      0.578009
  H     -10.369789     -3.321592      2.706384
  H      -5.722781     -5.913795      7.325936
  H      -5.570867     -4.141413      7.247415
  H      -5.128657     -5.005832      8.746045
  H      -3.251359     -6.113847      7.552791
  H      -2.884773     -4.006289      8.718552
  H      -3.300139     -3.075697      7.272698
  H      -1.055644     -6.132268      7.430721
  H       1.306815     -6.078446      6.747684
  H       3.216749     -4.823436      8.567134
  H       4.474258     -6.746448      9.511214
  H       5.829106     -8.212940      8.016642
  H       5.901156     -7.748288      5.563983
  H       4.603298     -5.857204      4.616806
  H       1.050866     -1.808711      6.200983
  H      -1.344682     -1.882681      6.829051
  N      -4.329635     -2.548124      5.194462
  N      -4.902754     -1.481916      5.779754
  H      -5.800245     -1.171465      5.380668
  H      -4.270410     -0.696224      5.946371
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235270926877
  N      -3.595882     -3.579616      2.526473
  C      -3.436151     -4.607341      1.496807
  C      -3.381422     -5.993702      2.116175
  N      -4.444550     -6.129559      3.131278
  C      -5.787523     -6.269202      2.529588
  C      -6.843578     -5.756341      3.493781
  N      -6.388381     -4.501334      4.094775
  Mo     -4.454231     -4.123475      4.278570
  N      -3.663305     -5.357165      5.657471
  C      -3.194820     -6.652176      5.171548
  C      -4.153978     -7.192489      4.118811
  H      -3.133797     -7.385263      5.994959
  H      -2.172006     -6.581282      4.749893
  H      -5.102812     -7.456642      4.606445
  H      -3.759098     -8.094912      3.614507
  H      -7.781173     -5.623415      2.928530
  H      -7.055427     -6.515501      4.273759
  H      -5.810009     -5.651825      1.622158
  H      -5.981959     -7.317579      2.235626
  H      -2.498761     -4.457289      0.933934
  H      -4.256715     -4.553423      0.748820
  H      -2.418691     -6.110268      2.632428
  H      -3.463469     -6.784626      1.346030
  C      -3.947931     -1.105851      2.303360
  C      -3.003442     -2.294851      2.137534
  C      -1.669980     -2.042192      2.889858
  C      -0.650598     -3.108632      2.608986
  C      -0.490602     -4.200797      3.472029
  C       0.420088     -5.217500      3.180832
  C       1.173863     -5.170487      2.003076
  S       2.292410     -6.501325      1.626891
  C       3.897493     -5.818028      1.968013
  C       4.985077     -6.703556      1.871226
  C       6.278294     -6.254002      2.132234
  C       6.507844     -4.921678      2.491065
  C       5.425359     -4.045402      2.586542
  C       4.124725     -4.483796      2.328923
  C       1.011271     -4.092909      1.120023
  C       0.118574     -3.070582      1.433952
  C      -8.636937     -4.363597      5.212076
  C      -7.439701     -3.618093      4.615203
  C      -7.867610     -2.546514      3.562961
  C      -8.270904     -3.112617      2.233430
  C      -7.297409     -3.330078      1.242118
  C      -7.621591     -3.936210      0.033123
  C      -8.934995     -4.367273     -0.204745
  S      -9.383444     -5.139131     -1.741237
  C      -8.284168     -6.533970     -1.824317
  C      -8.014584     -7.062454     -3.096435
  C      -7.201738     -8.188565     -3.227157
  C      -6.635437     -8.788750     -2.099444
  C      -6.901672     -8.257491     -0.834514
  C      -7.727808     -7.142958     -0.690301
  C      -9.921983     -4.134614      0.760871
  C      -9.590215     -3.498982      1.959232
  C      -5.111466     -5.058450      7.649336
  C      -3.678559     -5.192318      7.117659
  C      -2.830813     -4.008850      7.615443
  C      -1.387257     -4.006949      7.184773
  C      -0.607413     -5.173480      7.157134
  C       0.732527     -5.149878      6.775751
  C       1.342419     -3.936744      6.429004
  S       3.001425     -3.816619      5.813803
  C       3.829813     -5.218086      6.528920
  C       3.797944     -5.467150      7.909593
  C       4.507697     -6.544912      8.436107
  C       5.273093     -7.365053      7.599378
  C       5.316568     -7.105342      6.228681
  C       4.589524     -6.041985      5.688151
  C       0.584105     -2.758571      6.465025
  C      -0.762309     -2.805172      6.824121
  H      -4.208713     -0.960325      3.358658
  H      -3.473298     -0.184874      1.931278
  H      -4.874880     -1.266877      1.735278
  H      -2.753512     -2.361154      1.061759
  H      -1.901993     -2.003694      3.965598
  H      -1.277628     -1.057974      2.586113
  H      -1.071974     -4.245204      4.394394
  H       0.561013     -6.045569      3.876730
  H       4.812115     -7.747197      1.599745
  H       7.112672     -6.954075      2.058439
  H       7.520093     -4.573731      2.700563
  H       5.586040     -3.005976      2.878842
  H       3.287881     -3.794280      2.430020
  H       1.594890     -4.057253      0.198778
  H       0.005395     -2.228089      0.746505
  H      -9.308610     -3.647333      5.706594
  H      -8.298763     -5.088354      5.966573
  H      -9.222413     -4.904122      4.455492
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  H      -7.002150     -1.881473      3.416314
  H      -8.684865     -1.946858      3.994673
  H      -6.267076     -3.026646      1.437599
  H      -6.855158     -4.092520     -0.727829
  H      -8.435716     -6.582500     -3.982013
  H      -6.998612     -8.589438     -4.221885
  H      -5.989503     -9.661306     -2.205854
  H      -6.467746     -8.718075      0.055577
  H      -7.938053     -6.741769      0.301272
  H     -10.945687     -4.463218      0.574666
  H     -10.369324     -3.322631      2.704289
  H      -5.723100     -5.914242      7.329542
  H      -5.571443     -4.141820      7.250929
  H      -5.127928     -5.006205      8.749165
  H      -3.251428     -6.113993      7.554418
  H      -2.883425     -4.006328      8.719237
  H      -3.301287     -3.075907      7.273987
  H      -1.055312     -6.131715      7.428395
  H       1.306271     -6.076730      6.742927
  H       3.213786     -4.817854      8.563204
  H       4.474045     -6.737629      9.510069
  H       5.833602     -8.202445      8.018123
  H       5.907602     -7.739322      5.565162
  H       4.607041     -5.851625      4.615195
  H       1.047871     -1.807021      6.196997
  H      -1.346973     -1.882145      6.827688
  N      -4.332424     -2.548424      5.196562
  N      -4.906561     -1.482447      5.782038
  H      -5.803799     -1.172041      5.382301
  H      -4.274491     -0.696612      5.949933
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235272298125
  N      -3.594537     -3.579381      2.525542
  C      -3.434658     -4.607343      1.496111
  C      -3.379883     -5.993552      2.115782
  N      -4.443148     -6.129276      3.130748
  C      -5.786086     -6.269285      2.529045
  C      -6.842280     -5.756225      3.492981
  N      -6.387337     -4.500903      4.093552
  Mo     -4.453238     -4.122901      4.277568
  N      -3.662457     -5.356368      5.656795
  C      -3.193770     -6.651452      5.171300
  C      -4.152641     -7.192016      4.118482
  H      -3.132966     -7.384366      5.994883
  H      -2.170838     -6.580603      4.749922
  H      -5.101539     -7.456191      4.605979
  H      -3.757561     -8.094473      3.614394
  H      -7.779824     -5.623640      2.927567
  H      -7.054095     -6.515068      4.273267
  H      -5.808665     -5.652259      1.621393
  H      -5.980366     -7.317795      2.235446
  H      -2.497271     -4.457356      0.933218
  H      -4.255201     -4.553695      0.748090
  H      -2.417228     -6.109886      2.632226
  H      -3.461714     -6.784653      1.345790
  C      -3.946676     -1.105738      2.301611
  C      -3.002080     -2.294720      2.136346
  C      -1.668771     -2.041695      2.888856
  C      -0.649131     -3.108002      2.608381
  C      -0.489088     -4.200005      3.471618
  C       0.422023     -5.216452      3.180863
  C       1.176346     -5.169233      2.003477
  S       2.296269     -6.499204      1.628367
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  C       6.509907     -4.915420      2.493999
  C       5.426365     -4.040535      2.590437
  C       4.126232     -4.480298      2.332667
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  C      -8.635646     -4.363361      5.211451
  C      -7.438785     -3.617769      4.613930
  C      -7.867404     -2.546563      3.561514
  C      -8.272098     -3.113174      2.232614
  C      -7.299718     -3.331094      1.240300
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  C      -8.939036     -4.368595     -0.204394
  S      -9.389332     -5.140874     -1.740140
  C      -8.290158     -6.535736     -1.824171
  C      -8.023349     -7.065565     -3.096306
  C      -7.210806     -8.191841     -3.227592
  C      -6.642071     -8.790824     -2.100472
  C      -6.905541     -8.258206     -0.835531
  C      -7.731335     -7.143505     -0.690708
  C      -9.924942     -4.135429      0.762196
  C      -9.591767     -3.499402      1.959963
  C      -5.111262     -5.057169      7.648089
  C      -3.678179     -5.191360      7.116999
  C      -2.830370     -4.008048      7.615085
  C      -1.386542     -4.006739      7.185409
  C      -0.607067     -5.173545      7.158678
  C       0.733082     -5.150562      6.778022
  C       1.343569     -3.937775      6.431116
  S       3.002751     -3.818568      5.816232
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  C       3.798057     -5.471003      7.910934
  C       4.506702     -6.549836      8.436735
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  C       5.314046     -7.110313      6.228751
  C       4.588087     -6.045855      5.688943
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  C      -0.760941     -2.805291      6.824797
  H      -4.207442     -0.959678      3.356838
  H      -3.472142     -0.184904      1.929046
  H      -4.873622     -1.267134      1.733630
  H      -2.751930     -2.361354      1.060639
  H      -1.901011     -2.002994      3.964535
  H      -1.276553     -1.057477      2.584942
  H      -1.070653     -4.244368      4.393865
  H       0.563139     -6.044238      3.877046
  H       4.817427     -7.742209      1.600483
  H       7.117131     -6.946678      2.059477
  H       7.521775     -4.566444      2.703628
  H       5.585823     -3.001172      2.883625
  H       3.288577     -3.791873      2.434438
  H       1.597632     -4.056116      0.199162
  H       0.007155     -2.227506      0.745983
  H      -9.307341     -3.647122      5.705971
  H      -8.297034     -5.087812      5.966048
  H      -9.221236     -4.904272      4.455229
  H      -6.989241     -3.046714      5.441529
  H      -7.001967     -1.881718      3.413848
  H      -8.684185     -1.946588      3.993674
  H      -6.269146     -3.027673      1.434508
  H      -6.859748     -4.094289     -0.729879
  H      -8.446415     -6.586554     -3.981471
  H      -7.009840     -8.593791     -4.222325
  H      -5.996399     -9.663516     -2.207362
  H      -6.469701     -8.717850      0.054109
  H      -7.939412     -6.741239      0.300885
  H     -10.948902     -4.463916      0.577205
  H     -10.370044     -3.322608      2.705784
  H      -5.722973     -5.912856      7.328169
  H      -5.570918     -4.140482      7.249440
  H      -5.128077     -5.004821      8.747909
  H      -3.251434     -6.113110      7.553980
  H      -2.883774     -4.005265      8.718841
  H      -3.300341     -3.075053      7.273092
  H      -1.055515     -6.131517      7.429970
  H       1.306504     -6.077637      6.745713
  H       3.214914     -4.821262      8.565010
  H       4.473244     -6.742976      9.510626
  H       5.830446     -8.208795      8.017531
  H       5.904047     -7.744778      5.564777
  H       4.605393     -5.855064      4.616058
  H       1.049906     -1.808019      6.198224
  H      -1.345270     -1.882052      6.827681
  N      -4.331401     -2.547923      5.195666
  N      -4.905422     -1.482174      5.781252
  H      -5.802969     -1.172093      5.381987
  H      -4.273560     -0.696133      5.948441
120
Coordinates from ORCA-job /scratch/magstr/orcajob__5655489-CweP/orca E -7594.235271873110
  N      -3.595196     -3.579061      2.525285
  C      -3.435367     -4.607163      1.495973
  C      -3.380313     -5.993255      2.115852
  N      -4.443492     -6.128957      3.130899
  C      -5.786471     -6.269183      2.529326
  C      -6.842643     -5.756064      3.493258
  N      -6.387771     -4.500628      4.093661
  Mo     -4.453694     -4.122420      4.277450
  N      -3.662701     -5.355677      5.656752
  C      -3.193948     -6.650803      5.171439
  C      -4.152820     -7.191552      4.118725
  H      -3.133156     -7.383601      5.995127
  H      -2.171003     -6.579996      4.750083
  H      -5.101664     -7.455757      4.606309
  H      -3.757689     -8.094029      3.614714
  H      -7.780218     -5.623604      2.927864
  H      -7.054380     -6.514814      4.273654
  H      -5.809192     -5.652313      1.621572
  H      -5.980678     -7.317763      2.235911
  H      -2.498119     -4.457152      0.932863
  H      -4.256075     -4.553738      0.748120
  H      -2.417609     -6.109318      2.632265
  H      -3.462066     -6.784499      1.345996
  C      -3.947280     -1.105465      2.301322
  C      -3.002744     -2.294467      2.135918
  C      -1.669284     -2.041478      2.888186
  C      -0.649706     -3.107807      2.607542
  C      -0.489447     -4.199791      3.470763
  C       0.421680     -5.216179      3.179859
  C       1.175910     -5.168849      2.002430
  S       2.296318     -6.498438      1.627418
  C       3.900258     -5.813345      1.970522
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  C       5.425283     -4.038965      2.591132
  C       4.125377     -4.479140      2.332928
  C       1.012892     -4.091585      1.119058
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  C      -8.636235     -4.363221      5.211249
  C      -7.439275     -3.617550      4.614018
  C      -7.867700     -2.546210      3.561655
  C      -8.271583     -3.112716      2.232474
  C      -7.298636     -3.330164      1.240613
  C      -7.623370     -3.936879      0.032055
  C      -8.936785     -4.368465     -0.204825
  S      -9.385975     -5.141213     -1.740651
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  C      -7.206974     -8.193361     -3.224996
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  C      -7.729554     -7.143964     -0.688970
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  C      -9.590963     -3.499459      1.959165
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  C      -3.678500     -5.190619      7.116976
  C      -2.830531     -4.007492      7.615273
  C      -1.386604     -4.006465      7.185949
  C      -0.607412     -5.173458      7.159172
  C       0.732798     -5.150772      6.778706
  C       1.343659     -3.938086      6.432117
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  H      -4.874372     -1.266927      1.733587
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  H      -1.901346     -2.002757      3.963900
  H      -1.277093     -1.057273      2.584191
  H      -1.070759     -4.244158      4.393177
  H       0.563046     -6.043883      3.876082
  H       4.817918     -7.740647      1.600233
  H       7.117224     -6.944392      2.060012
  H       7.520850     -4.564162      2.704779
  H       5.584292     -2.999604      2.884574
  H       3.287453     -3.791022      2.434573
  H       1.596897     -4.055691      0.198068
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  H      -9.308003     -3.647050      5.705767
  H      -8.297738     -5.087780      5.965798
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  H      -7.002354     -1.881130      3.414519
  H      -8.684830     -1.946521      3.993551
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  H      -6.857358     -4.093247     -0.729309
  H      -8.441381     -6.587952     -3.980599
  H      -7.005200     -8.595730     -4.219396
  H      -5.993985     -9.665050     -2.203111
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  H     -10.369668     -3.323031      2.704625
  H      -5.723457     -5.911740      7.327866
  H      -5.571067     -4.139387      7.249294
  H      -5.128508     -5.003926      8.747727
  H      -3.252000     -6.112471      7.553985
  H      -2.884202     -4.004726      8.719015
  H      -3.300250     -3.074402      7.273194
  H      -1.056178     -6.131372      7.430145
  H       1.305929     -6.078020      6.746187
  H       3.218635     -4.822145      8.565384
  H       4.476085     -6.745573      9.508741
  H       5.828540     -8.213251      8.013174
  H       5.898287     -7.749374      5.560301
  H       4.600477     -5.857888      4.613910
  H       1.050570     -1.808213      6.199538
  H      -1.344690     -1.881713      6.828645
  N      -4.331826     -2.547412      5.195530
  N      -4.905978     -1.482016      5.781517
  H      -5.803793     -1.172196      5.382659
  H      -4.274362     -0.695761      5.948491
