119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655484-5wPc/orca E -7539.266336412383
  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
  H      -3.047913     -2.362182      5.584671
  H      -4.514847     -1.902750      4.949499
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655484-5wPc/orca E -7539.291714778580
  N      -3.302158     -3.378393      1.859178
  C      -2.918540     -4.245678      0.753208
  C      -2.726655     -5.686699      1.217970
  N      -3.717412     -6.008284      2.256198
  C      -5.074068     -6.157226      1.686013
  C      -6.096733     -5.858964      2.771046
  N      -5.691462     -4.655411      3.492729
  Mo     -3.763420     -4.305972      3.582909
  N      -3.041593     -5.656657      4.890368
  C      -2.423023     -6.773116      4.186998
  C      -3.329707     -7.203537      3.033700
  H      -2.265581     -7.644355      4.842124
  H      -1.429604     -6.509123      3.787391
  H      -4.239660     -7.638732      3.464580
  H      -2.846140     -7.959810      2.394287
  H      -7.078908     -5.741564      2.293281
  H      -6.178593     -6.717519      3.465728
  H      -5.194688     -5.407886      0.896513
  H      -5.213452     -7.158877      1.248826
  H      -1.965603     -3.920732      0.298722
  H      -3.671943     -4.202944     -0.061205
  H      -1.729050     -5.780048      1.666241
  H      -2.792223     -6.386163      0.367485
  C      -4.188787     -1.054890      1.697749
  C      -2.971724     -1.984109      1.594982
  C      -1.846269     -1.460071      2.536981
  C      -0.687123     -2.408746      2.585974
  C      -0.780821     -3.595709      3.321510
  C       0.298537     -4.470894      3.391027
  C       1.464315     -4.203028      2.672796
  S       2.765804     -5.413421      2.726521
  C       4.251631     -4.446034      2.849133
  C       5.423577     -5.002133      2.328694
  C       6.628540     -4.317135      2.452812
  C       6.669625     -3.076047      3.085453
  C       5.499331     -2.528670      3.608338
  C       4.291986     -3.211287      3.502274
  C       1.549271     -3.051970      1.883589
  C       0.485815     -2.157363      1.866882
  C      -7.858493     -4.746364      4.752133
  C      -6.777379     -3.889117      4.073623
  C      -7.421391     -2.861663      3.074915
  C      -7.992442     -3.449133      1.818916
  C      -7.199454     -3.554252      0.668691
  C      -7.695151     -4.125912     -0.498236
  C      -9.011033     -4.590094     -0.536829
  S      -9.644588     -5.270012     -2.058445
  C     -10.400996     -6.790118     -1.522185
  C     -11.496183     -7.263995     -2.250601
  C     -12.095848     -8.468557     -1.895277
  C     -11.613945     -9.201597     -0.812512
  C     -10.516857     -8.729898     -0.093467
  C      -9.901734     -7.532910     -0.447894
  C      -9.830878     -4.454194      0.586802
  C      -9.319791     -3.893382      1.750872
  C      -4.718282     -5.760977      6.698093
  C      -3.228811     -5.848808      6.317299
  C      -2.424905     -4.858489      7.206304
  C      -0.937090     -4.852515      6.971169
  C      -0.180026     -6.020946      7.128719
  C       1.198516     -6.019897      6.961440
  C       1.863907     -4.824765      6.671965
  S       3.626076     -4.750115      6.442019
  C       4.275306     -5.875424      7.657286
  C       3.742181     -5.975143      8.945883
  C       4.326897     -6.839967      9.865753
  C       5.450377     -7.588817      9.516851
  C       5.990422     -7.471070      8.237796
  C       5.404971     -6.619317      7.305145
  C       1.125883     -3.653708      6.494498
  C      -0.259025     -3.677662      6.634195
  H      -4.692414     -1.209133      2.657739
  H      -3.880991     -0.006324      1.618473
  H      -4.901652     -1.266738      0.893501
  H      -2.578984     -1.901164      0.567812
  H      -2.279491     -1.348426      3.537304
  H      -1.520050     -0.475735      2.179859
  H      -1.724073     -3.815933      3.862057
  H       0.267891     -5.357947      4.022064
  H       5.383562     -5.970712      1.832308
  H       7.538771     -4.754461      2.045846
  H       7.611974     -2.538935      3.175240
  H       5.525257     -1.566250      4.117114
  H       3.384481     -2.791727      3.933473
  H       2.446171     -2.852676      1.301327
  H       0.564915     -1.247133      1.272582
  H      -8.521015     -4.100584      5.337373
  H      -7.397211     -5.473567      5.429740
  H      -8.466221     -5.290539      4.021783
  H      -6.334737     -3.258719      4.860494
  H      -6.633613     -2.150527      2.800603
  H      -8.203468     -2.326165      3.628527
  H      -6.169515     -3.200237      0.707350
  H      -7.070943     -4.216216     -1.386183
  H     -11.872714     -6.683351     -3.091302
  H     -12.950028     -8.831107     -2.464660
  H     -12.090026    -10.139055     -0.531157
  H     -10.127958     -9.301633      0.748064
  H      -9.038202     -7.173638      0.108967
  H     -10.864250     -4.793071      0.546629
  H      -9.968926     -3.790524      2.619960
  H      -5.263930     -6.604539      6.258186
  H      -5.145263     -4.835047      6.298284
  H      -4.851281     -5.787348      7.785032
  H      -2.880854     -6.859267      6.589062
  H      -2.615019     -5.157936      8.247049
  H      -2.823100     -3.845682      7.070976
  H      -0.677576     -6.955956      7.387347
  H       1.762973     -6.941933      7.072390
  H       2.873583     -5.381870      9.223692
  H       3.906263     -6.920156     10.867064
  H       5.905605     -8.260413     10.242435
  H       6.869254     -8.050240      7.959171
  H       5.815783     -6.524272      6.300314
  H       1.643066     -2.726313      6.249845
  H      -0.815874     -2.750082      6.502684
  N      -3.809020     -2.649558      4.838276
  H      -3.085541     -2.390030      5.512542
  H      -4.558141     -1.954178      4.882825
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655484-5wPc/orca E -7539.305188642991
  N      -3.309919     -3.400277      1.835349
  C      -2.931170     -4.270501      0.717327
  C      -2.736453     -5.705211      1.182391
  N      -3.733086     -6.022360      2.235092
  C      -5.107396     -6.166849      1.672546
  C      -6.115351     -5.860448      2.766053
  N      -5.702273     -4.646379      3.487155
  Mo     -3.779592     -4.287618      3.576851
  N      -3.042321     -5.651070      4.850954
  C      -2.412550     -6.781101      4.152459
  C      -3.331055     -7.224636      3.018963
  H      -2.247565     -7.639368      4.821430
  H      -1.420260     -6.514205      3.750936
  H      -4.239796     -7.659931      3.457198
  H      -2.855891     -7.980845      2.372743
  H      -7.102836     -5.738143      2.298897
  H      -6.196195     -6.712706      3.468185
  H      -5.227940     -5.421099      0.876221
  H      -5.251029     -7.170036      1.240802
  H      -1.982008     -3.941084      0.261922
  H      -3.689940     -4.219303     -0.089875
  H      -1.737408     -5.802635      1.630949
  H      -2.809377     -6.413255      0.340126
  C      -4.189508     -1.061111      1.667242
  C      -2.975174     -1.990380      1.568023
  C      -1.840676     -1.452297      2.486703
  C      -0.664010     -2.382030      2.550855
  C      -0.736032     -3.556212      3.310910
  C       0.343977     -4.433315      3.400537
  C       1.512462     -4.171944      2.673578
  S       2.817485     -5.371247      2.754439
  C       4.294051     -4.390807      2.883458
  C       5.477950     -4.948205      2.378398
  C       6.684367     -4.257484      2.515587
  C       6.715845     -3.008000      3.141837
  C       5.533121     -2.457759      3.647024
  C       4.324957     -3.146534      3.531113
  C       1.585710     -3.026236      1.863607
  C       0.512484     -2.136640      1.826380
  C      -7.854167     -4.722206      4.769795
  C      -6.784290     -3.860711      4.085424
  C      -7.413628     -2.836215      3.083264
  C      -7.990213     -3.431473      1.827941
  C      -7.198847     -3.557098      0.674674
  C      -7.699085     -4.149601     -0.486779
  C      -9.021500     -4.611479     -0.520346
  S      -9.649236     -5.307262     -2.032666
  C     -10.423632     -6.816735     -1.491066
  C     -11.519161     -7.282595     -2.233685
  C     -12.136315     -8.485965     -1.884320
  C     -11.675322     -9.225739     -0.791521
  C     -10.579559     -8.761290     -0.056092
  C      -9.945622     -7.567167     -0.405212
  C      -9.840310     -4.452157      0.608687
  C      -9.323347     -3.874046      1.766863
  C      -4.729928     -5.742864      6.674061
  C      -3.242279     -5.832751      6.292583
  C      -2.434379     -4.846883      7.173321
  C      -0.940645     -4.846327      6.953867
  C      -0.189538     -6.024273      7.117855
  C       1.195633     -6.031635      6.971230
  C       1.878206     -4.835653      6.693796
  S       3.639306     -4.764536      6.483373
  C       4.276287     -5.912334      7.682633
  C       3.739460     -6.041561      8.973063
  C       4.325870     -6.926775      9.879112
  C       5.456540     -7.668133      9.517080
  C       6.000073     -7.521966      8.237707
  C       5.411376     -6.651309      7.316936
  C       1.144583     -3.655797      6.511676
  C      -0.247887     -3.672456      6.631041
  H      -4.687519     -1.190318      2.637975
  H      -3.877678     -0.011578      1.569302
  H      -4.916972     -1.279811      0.873387
  H      -2.591562     -1.931889      0.536486
  H      -2.270087     -1.319670      3.490552
  H      -1.528192     -0.469020      2.107501
  H      -1.672032     -3.772410      3.861869
  H       0.312227     -5.305801      4.055423
  H       5.448996     -5.921792      1.883388
  H       7.603111     -4.696860      2.120973
  H       7.658800     -2.466599      3.239744
  H       5.550991     -1.488921      4.151387
  H       3.409980     -2.724466      3.952274
  H       2.484579     -2.828675      1.277734
  H       0.584596     -1.234191      1.212896
  H      -8.515122     -4.074404      5.361259
  H      -7.390298     -5.452786      5.447110
  H      -8.471404     -5.268712      4.042943
  H      -6.332591     -3.234857      4.870599
  H      -6.621674     -2.126543      2.805525
  H      -8.191602     -2.288577      3.637251
  H      -6.163557     -3.205857      0.704531
  H      -7.072230     -4.258504     -1.374954
  H     -11.884473     -6.697912     -3.081113
  H     -12.989901     -8.840803     -2.465935
  H     -12.166228    -10.160744     -0.514571
  H     -10.206692     -9.337859      0.793914
  H      -9.083268     -7.215666      0.164396
  H     -10.878661     -4.786522      0.576501
  H      -9.972556     -3.754606      2.638448
  H      -5.288240     -6.583344      6.235319
  H      -5.160982     -4.809336      6.288204
  H      -4.854888     -5.772378      7.765124
  H      -2.895948     -6.845143      6.556833
  H      -2.639424     -5.145194      8.214649
  H      -2.831171     -3.829276      7.039978
  H      -0.697778     -6.960428      7.368095
  H       1.753894     -6.961379      7.090151
  H       2.866790     -5.453995      9.263437
  H       3.902142     -7.028516     10.880947
  H       5.913383     -8.355403     10.231993
  H       6.883346     -8.095340      7.947822
  H       5.825305     -6.538657      6.311510
  H       1.670744     -2.726773      6.277708
  H      -0.800380     -2.737963      6.495653
  N      -3.838795     -2.696165      4.797207
  H      -3.114655     -2.433022      5.468902
  H      -4.595178     -2.010143      4.844999
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655484-5wPc/orca E -7539.315749463353
  N      -3.311648     -3.423760      1.806838
  C      -2.944717     -4.298144      0.684553
  C      -2.749183     -5.725578      1.157158
  N      -3.743496     -6.030887      2.221629
  C      -5.126930     -6.174970      1.672950
  C      -6.122642     -5.854598      2.770918
  N      -5.707435     -4.628576      3.478821
  Mo     -3.790051     -4.257881      3.568796
  N      -3.033113     -5.628602      4.809976
  C      -2.397578     -6.767011      4.121645
  C      -3.328652     -7.229000      3.011294
  H      -2.222205     -7.608226      4.808965
  H      -1.409526     -6.495728      3.714128
  H      -4.233203     -7.662720      3.460158
  H      -2.862347     -7.986761      2.360330
  H      -7.114786     -5.733642      2.313282
  H      -6.199659     -6.695154      3.486624
  H      -5.246903     -5.440522      0.866119
  H      -5.274543     -7.183239      1.254715
  H      -1.999635     -3.965972      0.223976
  H      -3.711999     -4.241536     -0.112914
  H      -1.749925     -5.825561      1.605010
  H      -2.831566     -6.445936      0.326424
  C      -4.188360     -1.076891      1.628252
  C      -2.977233     -2.005189      1.529008
  C      -1.829752     -1.451232      2.416292
  C      -0.639868     -2.362465      2.484888
  C      -0.688222     -3.517815      3.272263
  C       0.389711     -4.396243      3.367017
  C       1.551035     -4.144870      2.621619
  S       2.859742     -5.334699      2.713818
  C       4.323557     -4.345863      2.899264
  C       5.520593     -4.875393      2.392551
  C       6.721385     -4.185180      2.582021
  C       6.734961     -2.961861      3.259480
  C       5.538900     -2.438616      3.764773
  C       4.336758     -3.128746      3.599338
  C       1.608959     -3.008612      1.793935
  C       0.530441     -2.125438      1.745165
  C      -7.852099     -4.704036      4.769323
  C      -6.792574     -3.835010      4.084244
  C      -7.418094     -2.816200      3.080208
  C      -8.001181     -3.414138      1.827507
  C      -7.219213     -3.546699      0.668869
  C      -7.724798     -4.158291     -0.481779
  C      -9.046101     -4.627955     -0.502882
  S      -9.672632     -5.339816     -2.003623
  C     -10.449075     -6.842427     -1.450451
  C     -11.543542     -7.309480     -2.195785
  C     -12.161762     -8.513453     -1.847461
  C     -11.706298     -9.251766     -0.750704
  C     -10.613739     -8.784513     -0.010380
  C      -9.977252     -7.591258     -0.359622
  C      -9.856739     -4.457143      0.632314
  C      -9.333438     -3.863918      1.780064
  C      -4.726082     -5.724322      6.641311
  C      -3.241212     -5.806917      6.261240
  C      -2.431427     -4.832868      7.147663
  C      -0.934605     -4.832993      6.949378
  C      -0.189617     -6.018683      7.095333
  C       1.198368     -6.027342      6.975146
  C       1.893352     -4.825996      6.745161
  S       3.654146     -4.749859      6.563374
  C       4.275848     -5.942991      7.723605
  C       3.739165     -6.116038      9.010061
  C       4.321971     -7.035148      9.884733
  C       5.450932     -7.768163      9.497592
  C       5.994879     -7.579076      8.223523
  C       5.407978     -6.675743      7.332307
  C       1.164460     -3.638735      6.583098
  C      -0.231070     -3.654007      6.672979
  H      -4.670888     -1.176750      2.611081
  H      -3.875921     -0.029458      1.504200
  H      -4.933191     -1.306474      0.853937
  H      -2.609577     -1.973735      0.490713
  H      -2.243083     -1.294044      3.424894
  H      -1.534815     -0.472133      2.011432
  H      -1.608983     -3.722261      3.845632
  H       0.363336     -5.250521      4.045691
  H       5.508295     -5.826384      1.854204
  H       7.649548     -4.603482      2.185590
  H       7.673105     -2.420114      3.396732
  H       5.542394     -1.491546      4.309862
  H       3.412886     -2.730269      4.025242
  H       2.502918     -2.815669      1.198329
  H       0.592421     -1.234584      1.112988
  H      -8.517332     -4.060231      5.362276
  H      -7.385578     -5.432795      5.446803
  H      -8.470090     -5.253968      4.044824
  H      -6.337304     -3.213163      4.869175
  H      -6.629953     -2.102392      2.800525
  H      -8.194259     -2.264563      3.634806
  H      -6.184892     -3.190789      0.684863
  H      -7.102040     -4.278305     -1.371974
  H     -11.909010     -6.726163     -3.044511
  H     -13.013692     -8.868403     -2.432086
  H     -12.199025    -10.186083     -0.473729
  H     -10.245426     -9.359257      0.843230
  H      -9.117121     -7.238666      0.213712
  H     -10.894630     -4.795053      0.612505
  H      -9.976484     -3.737747      2.655739
  H      -5.290524     -6.555739      6.192763
  H      -5.161608     -4.782158      6.281374
  H      -4.845218     -5.771686      7.733168
  H      -2.894880     -6.823370      6.509131
  H      -2.650907     -5.139609      8.184579
  H      -2.825535     -3.811617      7.029721
  H      -0.705157     -6.959901      7.310877
  H       1.750547     -6.962791      7.079217
  H       2.869682     -5.534415      9.322350
  H       3.897962     -7.169636     10.882913
  H       5.905245     -8.481728     10.188355
  H       6.875884     -8.145775      7.913027
  H       5.821857     -6.533873      6.330368
  H       1.696605     -2.704433      6.384429
  H      -0.778570     -2.713724      6.554133
  N      -3.851034     -2.708188      4.749462
  H      -3.120963     -2.435392      5.411953
  H      -4.613219     -2.027928      4.802056
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655484-5wPc/orca E -7539.318514021407
  N      -3.316440     -3.445993      1.806217
  C      -2.958790     -4.327370      0.679034
  C      -2.773543     -5.752271      1.157760
  N      -3.770860     -6.040937      2.231385
  C      -5.162512     -6.178704      1.690748
  C      -6.152200     -5.838298      2.788245
  N      -5.732248     -4.600543      3.489023
  Mo     -3.816410     -4.218403      3.590733
  N      -3.044257     -5.603815      4.797047
  C      -2.409739     -6.760141      4.122808
  C      -3.351954     -7.236919      3.029883
  H      -2.230382     -7.583244      4.830377
  H      -1.423335     -6.491379      3.711519
  H      -4.256259     -7.663337      3.485852
  H      -2.895997     -8.000413      2.378144
  H      -7.145356     -5.712792      2.334114
  H      -6.233994     -6.667310      3.515885
  H      -5.274889     -5.454736      0.873969
  H      -5.317415     -7.190939      1.284723
  H      -2.013421     -3.996985      0.218571
  H      -3.729422     -4.259471     -0.113099
  H      -1.776602     -5.859967      1.608445
  H      -2.865412     -6.483539      0.337623
  C      -4.171622     -1.086391      1.605493
  C      -2.968527     -2.020305      1.514168
  C      -1.809929     -1.451012      2.372946
  C      -0.608823     -2.344568      2.451952
  C      -0.637377     -3.476143      3.269431
  C       0.437025     -4.354312      3.377354
  C       1.592983     -4.118886      2.616995
  S       2.904870     -5.298728      2.732034
  C       4.357072     -4.295870      2.921269
  C       5.563817     -4.819182      2.431742
  C       6.757524     -4.120452      2.633590
  C       6.754879     -2.893491      3.303447
  C       5.548698     -2.375543      3.789879
  C       4.354125     -3.074926      3.614403
  C       1.638018     -2.999282      1.765145
  C       0.556347     -2.122089      1.698128
  C      -7.884876     -4.675082      4.769396
  C      -6.830383     -3.800016      4.090129
  C      -7.445375     -2.792305      3.075458
  C      -8.018020     -3.399431      1.821799
  C      -7.231695     -3.541529      0.668818
  C      -7.729094     -4.171531     -0.475385
  C      -9.048227     -4.648333     -0.499208
  S      -9.655300     -5.377777     -1.994660
  C     -10.434584     -6.875404     -1.437988
  C     -11.518105     -7.346880     -2.196456
  C     -12.138581     -8.550786     -1.853536
  C     -11.698760     -9.284400     -0.747878
  C     -10.618538     -8.811582      0.006844
  C      -9.978893     -7.619376     -0.337453
  C      -9.863465     -4.465253      0.631407
  C      -9.347930     -3.856141      1.773030
  C      -4.732127     -5.685191      6.650342
  C      -3.253954     -5.774855      6.261651
  C      -2.428103     -4.813074      7.140449
  C      -0.931312     -4.829427      6.947009
  C      -0.199112     -6.023967      7.091336
  C       1.188893     -6.047114      6.980111
  C       1.900012     -4.852369      6.757913
  S       3.657807     -4.786205      6.576799
  C       4.275307     -5.999141      7.715525
  C       3.749708     -6.190583      9.003683
  C       4.335514     -7.125100      9.858643
  C       5.458337     -7.856596      9.451577
  C       5.991805     -7.649922      8.176356
  C       5.400450     -6.731911      7.303750
  C       1.182085     -3.657469      6.599074
  C      -0.213519     -3.658074      6.681421
  H      -4.645522     -1.153995      2.595445
  H      -3.852827     -0.043826      1.456980
  H      -4.929338     -1.322375      0.846800
  H      -2.611390     -2.019493      0.471800
  H      -2.209376     -1.264422      3.383167
  H      -1.529290     -0.479760      1.939459
  H      -1.544497     -3.665440      3.862373
  H       0.411209     -5.186231      4.080828
  H       5.566840     -5.771691      1.896884
  H       7.692754     -4.534780      2.250732
  H       7.687187     -2.344756      3.449115
  H       5.539193     -1.425808      4.329497
  H       3.423169     -2.681120      4.028821
  H       2.528105     -2.816194      1.160868
  H       0.610819     -1.247798      1.042889
  H      -8.560305     -4.035120      5.355893
  H      -7.420848     -5.398704      5.452897
  H      -8.496036     -5.231210      4.044190
  H      -6.380966     -3.177896      4.876706
  H      -6.660098     -2.073916      2.799605
  H      -8.227524     -2.237289      3.619401
  H      -6.199214     -3.181870      0.682628
  H      -7.100707     -4.302092     -1.359836
  H     -11.875046     -6.768011     -3.051325
  H     -12.981317     -8.908353     -2.449154
  H     -12.193854    -10.218024     -0.474621
  H     -10.262529     -9.382125      0.867934
  H      -9.128067     -7.263247      0.247298
  H     -10.900003     -4.806618      0.612138
  H      -9.994876     -3.721861      2.644161
  H      -5.311104     -6.507137      6.204369
  H      -5.168660     -4.736268      6.310588
  H      -4.837857     -5.739462      7.743533
  H      -2.914128     -6.796406      6.497333
  H      -2.653262     -5.116345      8.177823
  H      -2.811621     -3.786611      7.031044
  H      -0.724924     -6.960348      7.300688
  H       1.730255     -6.989174      7.085993
  H       2.886240     -5.609987      9.333088
  H       3.919591     -7.272819     10.857910
  H       5.915265     -8.582098     10.127332
  H       6.867299     -8.215145      7.849239
  H       5.806349     -6.579433      6.300497
  H       1.723244     -2.727416      6.406604
  H      -0.750756     -2.711811      6.564924
  N      -3.875986     -2.705108      4.733152
  H      -3.142454     -2.426393      5.392589
  H      -4.639550     -2.023569      4.786775
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655484-5wPc/orca E -7539.321891589965
  N      -3.293501     -3.449195      1.809729
  C      -2.944909     -4.334950      0.690962
  C      -2.755874     -5.753763      1.183127
  N      -3.747770     -6.035782      2.255141
  C      -5.133831     -6.184958      1.722453
  C      -6.124222     -5.834519      2.815083
  N      -5.716418     -4.585654      3.490553
  Mo     -3.805579     -4.192486      3.597243
  N      -3.027720     -5.562242      4.807488
  C      -2.379234     -6.710415      4.146865
  C      -3.319356     -7.212762      3.064536
  H      -2.185760     -7.519424      4.866519
  H      -1.399291     -6.428514      3.728825
  H      -4.216760     -7.643209      3.529230
  H      -2.857224     -7.978463      2.419742
  H      -7.118959     -5.724229      2.361146
  H      -6.197402     -6.650844      3.557670
  H      -5.249722     -5.475717      0.893809
  H      -5.286975     -7.204523      1.333786
  H      -2.003256     -4.004688      0.222624
  H      -3.722937     -4.274597     -0.094703
  H      -1.759185     -5.853570      1.635058
  H      -2.845759     -6.493532      0.370230
  C      -4.190133     -1.108125      1.604553
  C      -2.974156     -2.024384      1.505110
  C      -1.808067     -1.441737      2.342628
  C      -0.602679     -2.329936      2.412488
  C      -0.613144     -3.449446      3.248103
  C       0.464041     -4.325302      3.339349
  C       1.601374     -4.097686      2.550770
  S       2.918290     -5.275853      2.640165
  C       4.359165     -4.270068      2.891296
  C       5.574099     -4.751558      2.383469
  C       6.757751     -4.055356      2.636737
  C       6.736142     -2.869379      3.374072
  C       5.521248     -2.391029      3.875146
  C       4.336978     -3.090995      3.649958
  C       1.630797     -2.984422      1.693459
  C       0.547841     -2.110500      1.637844
  C      -7.876831     -4.663910      4.757353
  C      -6.819117     -3.790089      4.080800
  C      -7.428430     -2.792524      3.053910
  C      -7.990063     -3.410619      1.802524
  C      -7.191644     -3.567653      0.661388
  C      -7.672261     -4.222477     -0.473652
  C      -8.987176     -4.706926     -0.502378
  S      -9.576361     -5.463629     -1.991985
  C     -10.400653     -6.927402     -1.412042
  C     -11.476773     -7.396938     -2.179751
  C     -12.123331     -8.581166     -1.822718
  C     -11.719006     -9.294431     -0.691997
  C     -10.648479     -8.821520      0.073689
  C      -9.981658     -7.650383     -0.285455
  C      -9.814685     -4.508994      0.614751
  C      -9.315030     -3.877539      1.749652
  C      -4.745156     -5.648308      6.628316
  C      -3.260474     -5.728560      6.266397
  C      -2.449074     -4.758446      7.147882
  C      -0.952054     -4.776737      6.971078
  C      -0.224769     -5.973704      7.103063
  C       1.163015     -5.997025      7.009562
  C       1.877662     -4.801259      6.818754
  S       3.637272     -4.738247      6.653497
  C       4.229782     -6.035049      7.709998
  C       3.707679     -6.286555      8.987324
  C       4.274354     -7.281579      9.782613
  C       5.375544     -8.014544      9.327130
  C       5.905643     -7.749349      8.062696
  C       5.331137     -6.771483      7.248204
  C       1.165044     -3.602654      6.675971
  C      -0.229865     -3.602235      6.737593
  H      -4.639047     -1.161027      2.606273
  H      -3.892396     -0.064512      1.427853
  H      -4.960658     -1.371585      0.868949
  H      -2.633011     -2.029399      0.457329
  H      -2.190022     -1.243783      3.356756
  H      -1.541519     -0.473105      1.895594
  H      -1.506025     -3.629147      3.862678
  H       0.453860     -5.149718      4.051449
  H       5.590934     -5.669178      1.792453
  H       7.699800     -4.437405      2.239445
  H       7.660583     -2.320686      3.559139
  H       5.496778     -1.473302      4.465714
  H       3.398614     -2.730920      4.075497
  H       2.510246     -2.804415      1.073785
  H       0.589882     -1.242798      0.974410
  H      -8.561631     -4.023223      5.330609
  H      -7.415830     -5.377646      5.452153
  H      -8.477903     -5.228687      4.032035
  H      -6.373297     -3.164120      4.866964
  H      -6.643120     -2.074278      2.779050
  H      -8.215384     -2.233520      3.585445
  H      -6.161837     -3.203372      0.679482
  H      -7.033024     -4.368548     -1.346788
  H     -11.808164     -6.831171     -3.052449
  H     -12.959831     -8.937947     -2.426132
  H     -12.235239    -10.212064     -0.406932
  H     -10.320864     -9.376002      0.955305
  H      -9.137723     -7.294460      0.307872
  H     -10.848654     -4.855809      0.590247
  H      -9.971150     -3.731990      2.610979
  H      -5.313952     -6.460775      6.155196
  H      -5.176732     -4.692540      6.302569
  H      -4.871049     -5.725188      7.717401
  H      -2.917571     -6.747641      6.507712
  H      -2.686597     -5.049688      8.185509
  H      -2.831574     -3.733219      7.027246
  H      -0.754055     -6.912088      7.288265
  H       1.701402     -6.940977      7.105600
  H       2.862229     -5.703941      9.355559
  H       3.861229     -7.475429     10.774271
  H       5.818164     -8.787542      9.956947
  H       6.763754     -8.316281      7.697323
  H       5.731647     -6.575214      6.251570
  H       1.709483     -2.670471      6.510625
  H      -0.763761     -2.653792      6.632145
  N      -3.866143     -2.650315      4.736620
  H      -3.120238     -2.346806      5.371377
  H      -4.641562     -1.983599      4.806459
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655484-5wPc/orca E -7539.324437342641
  N      -3.269560     -3.459948      1.875590
  C      -2.915459     -4.344350      0.771298
  C      -2.740578     -5.757832      1.275280
  N      -3.745683     -6.030428      2.323061
  C      -5.114473     -6.178592      1.778347
  C      -6.120884     -5.816509      2.849419
  N      -5.733295     -4.563474      3.506791
  Mo     -3.832791     -4.164117      3.651100
  N      -3.059865     -5.517716      4.859428
  C      -2.399429     -6.659029      4.223786
  C      -3.328503     -7.187473      3.147439
  H      -2.196703     -7.447478      4.963018
  H      -1.424161     -6.367394      3.802021
  H      -4.224623     -7.618522      3.613007
  H      -2.856606     -7.957839      2.514869
  H      -7.109290     -5.716801      2.379417
  H      -6.200764     -6.621986      3.603459
  H      -5.216461     -5.483228      0.936963
  H      -5.268820     -7.203857      1.403210
  H      -1.967535     -4.015303      0.314159
  H      -3.687131     -4.284610     -0.021315
  H      -1.753047     -5.855902      1.745747
  H      -2.817505     -6.503288      0.465681
  C      -4.194899     -1.129923      1.650967
  C      -2.972153     -2.036976      1.565128
  C      -1.806908     -1.442987      2.391246
  C      -0.600465     -2.327574      2.462607
  C      -0.606303     -3.428543      3.322537
  C       0.472140     -4.300441      3.415673
  C       1.601270     -4.088437      2.614186
  S       2.927675     -5.260079      2.711820
  C       4.364291     -4.233234      2.901362
  C       5.585300     -4.739110      2.438237
  C       6.761379     -4.021934      2.656934
  C       6.724992     -2.789184      3.309887
  C       5.502980     -2.283407      3.759771
  C       4.326666     -3.004699      3.571954
  C       1.625940     -2.991652      1.740252
  C       0.542777     -2.119628      1.676037
  C      -7.920832     -4.630486      4.730480
  C      -6.843440     -3.767739      4.070139
  C      -7.426874     -2.779819      3.020689
  C      -7.964414     -3.411554      1.767667
  C      -7.138549     -3.595080      0.651977
  C      -7.590684     -4.274155     -0.477478
  C      -8.903914     -4.757034     -0.528458
  S      -9.455616     -5.543644     -2.017778
  C     -10.310599     -6.987455     -1.433392
  C     -11.374127     -7.456566     -2.216051
  C     -12.035347     -8.631142     -1.860030
  C     -11.659208     -9.333333     -0.714320
  C     -10.603392     -8.858921      0.067786
  C      -9.921132     -7.698243     -0.290823
  C      -9.758749     -4.533076      0.560811
  C      -9.287136     -3.878090      1.692871
  C      -4.801978     -5.551058      6.657662
  C      -3.317018     -5.658370      6.313683
  C      -2.485157     -4.684065      7.165971
  C      -0.992317     -4.754290      6.977349
  C      -0.293640     -5.963356      7.136164
  C       1.090820     -6.025350      7.021915
  C       1.828965     -4.857437      6.769893
  S       3.582888     -4.841927      6.535171
  C       4.192123     -6.140876      7.579719
  C       3.753911     -6.331584      8.896381
  C       4.333358     -7.326609      9.679867
  C       5.366559     -8.118657      9.171654
  C       5.814393     -7.914218      7.866178
  C       5.223563     -6.937576      7.064627
  C       1.144741     -3.646091      6.608992
  C      -0.245241     -3.606308      6.700056
  H      -4.634340     -1.159511      2.656799
  H      -3.907120     -0.088805      1.448148
  H      -4.966738     -1.416023      0.926385
  H      -2.634111     -2.051820      0.515970
  H      -2.177549     -1.229617      3.405604
  H      -1.550748     -0.477331      1.932091
  H      -1.487522     -3.590354      3.952006
  H       0.465104     -5.111268      4.140782
  H       5.612418     -5.691990      1.907766
  H       7.709101     -4.424076      2.296378
  H       7.643721     -2.223505      3.466655
  H       5.466320     -1.326012      4.281528
  H       3.380996     -2.620731      3.954847
  H       2.503937     -2.820380      1.116488
  H       0.581858     -1.263353      0.999052
  H      -8.617224     -3.982471      5.279520
  H      -7.478798     -5.336241      5.444331
  H      -8.507250     -5.199470      3.998348
  H      -6.406988     -3.140999      4.861793
  H      -6.633863     -2.067196      2.755939
  H      -8.222130     -2.208924      3.525839
  H      -6.108897     -3.235550      0.688191
  H      -6.928183     -4.443683     -1.327961
  H     -11.685410     -6.896845     -3.099133
  H     -12.861767     -8.988369     -2.475744
  H     -12.186974    -10.243735     -0.429545
  H     -10.298757     -9.404346      0.962369
  H      -9.087842     -7.341108      0.315599
  H     -10.792211     -4.877646      0.517217
  H      -9.964101     -3.712120      2.533158
  H      -5.380647     -6.348533      6.173551
  H      -5.210975     -4.583956      6.337459
  H      -4.940824     -5.631798      7.744505
  H      -2.990646     -6.678757      6.571716
  H      -2.726806     -4.924478      8.215703
  H      -2.839514     -3.653976      7.010529
  H      -0.841764     -6.880845      7.361165
  H       1.607555     -6.978516      7.146735
  H       2.964198     -5.700585      9.304687
  H       3.985356     -7.473290     10.703368
  H       5.820811     -8.891004      9.792842
  H       6.618880     -8.528123      7.459129
  H       5.556282     -6.789708      6.035786
  H       1.707072     -2.733485      6.405262
  H      -0.756763     -2.648971      6.574386
  N      -3.902392     -2.591677      4.792892
  H      -3.158008     -2.278438      5.423137
  H      -4.679030     -1.927849      4.860964
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655484-5wPc/orca E -7539.326157337424
  N      -3.240666     -3.481101      1.901279
  C      -2.896412     -4.355226      0.789870
  C      -2.725917     -5.770976      1.285428
  N      -3.729859     -6.048339      2.329902
  C      -5.096358     -6.200002      1.787800
  C      -6.105563     -5.836483      2.855514
  N      -5.726269     -4.579637      3.505038
  Mo     -3.831431     -4.175369      3.663307
  N      -3.045600     -5.522360      4.857104
  C      -2.373115     -6.655200      4.225798
  C      -3.304009     -7.198046      3.156742
  H      -2.152497     -7.434519      4.969669
  H      -1.406330     -6.350088      3.794214
  H      -4.192593     -7.635773      3.630518
  H      -2.829094     -7.967651      2.524913
  H      -7.094677     -5.747150      2.383660
  H      -6.180285     -6.639579      3.613397
  H      -5.201181     -5.510918      0.941634
  H      -5.253614     -7.227432      1.417769
  H      -1.949460     -4.025267      0.330834
  H      -3.672925     -4.287349      0.001891
  H      -1.738047     -5.870913      1.754389
  H      -2.801389     -6.511724      0.470902
  C      -4.187733     -1.149568      1.693915
  C      -2.964466     -2.053427      1.594877
  C      -1.789969     -1.459227      2.405283
  C      -0.583019     -2.344219      2.448411
  C      -0.571297     -3.443458      3.312489
  C       0.505731     -4.323391      3.368942
  C       1.610802     -4.116506      2.532608
  S       2.933405     -5.298780      2.567938
  C       4.369925     -4.287445      2.835976
  C       5.584630     -4.732748      2.298757
  C       6.760288     -4.029273      2.562795
  C       6.729787     -2.870269      3.340188
  C       5.514332     -2.424561      3.865846
  C       4.338514     -3.133438      3.629231
  C       1.618367     -3.016013      1.663557
  C       0.537956     -2.138582      1.630984
  C      -7.914985     -4.656058      4.729284
  C      -6.837249     -3.789777      4.074000
  C      -7.425327     -2.794999      3.033281
  C      -7.961441     -3.420678      1.776740
  C      -7.133103     -3.594764      0.660814
  C      -7.580499     -4.267825     -0.474052
  C      -8.891183     -4.757669     -0.529036
  S      -9.435200     -5.539465     -2.024238
  C     -10.318674     -6.969756     -1.448664
  C     -11.381248     -7.423714     -2.241908
  C     -12.061689     -8.590063     -1.893198
  C     -11.705353     -9.298267     -0.744323
  C     -10.651645     -8.837709      0.049462
  C      -9.950301     -7.685565     -0.301709
  C      -9.748749     -4.545063      0.560837
  C      -9.281846     -3.893754      1.697876
  C      -4.810031     -5.574762      6.634563
  C      -3.320987     -5.663688      6.309550
  C      -2.512282     -4.678646      7.171620
  C      -1.016041     -4.721410      6.999260
  C      -0.294964     -5.917559      7.149568
  C       1.092099     -5.949501      7.052036
  C       1.809598     -4.764179      6.825278
  S       3.565887     -4.709361      6.612940
  C       4.177417     -6.045458      7.609454
  C       3.738154     -6.276027      8.919842
  C       4.315712     -7.295948      9.672920
  C       5.348388     -8.073369      9.140659
  C       5.796222     -7.830816      7.841332
  C       5.206726     -6.828723      7.069775
  C       1.103592     -3.563340      6.675726
  C      -0.288117     -3.553138      6.750703
  H      -4.606755     -1.166044      2.708481
  H      -3.905365     -0.110330      1.473501
  H      -4.970531     -1.445360      0.985079
  H      -2.641453     -2.062082      0.540413
  H      -2.140145     -1.248718      3.427527
  H      -1.545999     -0.489865      1.946346
  H      -1.433422     -3.596079      3.970486
  H       0.512873     -5.140383      4.089500
  H       5.606263     -5.624876      1.670824
  H       7.702614     -4.383328      2.142251
  H       7.647912     -2.315186      3.534957
  H       5.482361     -1.525147      4.482775
  H       3.398215     -2.798653      4.067649
  H       2.479724     -2.848355      1.015841
  H       0.561726     -1.282478      0.952959
  H      -8.613543     -4.009842      5.277743
  H      -7.473780     -5.362171      5.443525
  H      -8.499682     -5.223484      3.994459
  H      -6.399831     -3.170574      4.870885
  H      -6.635725     -2.077157      2.774328
  H      -8.222018     -2.229057      3.542316
  H      -6.104886     -3.232077      0.700473
  H      -6.914690     -4.428574     -1.323882
  H     -11.677235     -6.858221     -3.126772
  H     -12.886644     -8.936189     -2.517412
  H     -12.247112    -10.202595     -0.465833
  H     -10.363749     -9.387064      0.947379
  H      -9.119271     -7.338711      0.314274
  H     -10.780362     -4.895079      0.514122
  H      -9.960811     -3.735615      2.538250
  H      -5.376053     -6.363438      6.121920
  H      -5.221281     -4.601633      6.336599
  H      -4.961983     -5.684815      7.717303
  H      -2.987709     -6.681625      6.570203
  H      -2.763462     -4.914675      8.220612
  H      -2.880329     -3.654962      7.009425
  H      -0.826094     -6.849459      7.356141
  H       1.625835     -6.893014      7.171482
  H       2.949174     -5.656064      9.346737
  H       3.966903     -7.473697     10.691383
  H       5.802072     -8.864472      9.738558
  H       6.599890     -8.433363      7.415738
  H       5.538336     -6.651640      6.045758
  H       1.649197     -2.635529      6.494865
  H      -0.817670     -2.604354      6.634911
  N      -3.893932     -2.597408      4.812568
  H      -3.137589     -2.275077      5.421775
  H      -4.675637     -1.943489      4.901805
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655484-5wPc/orca E -7539.327667538239
  N      -3.208346     -3.488847      1.907526
  C      -2.862175     -4.379867      0.809121
  C      -2.694501     -5.785914      1.330286
  N      -3.706852     -6.046125      2.373741
  C      -5.070558     -6.217288      1.825425
  C      -6.089796     -5.834726      2.877253
  N      -5.723123     -4.558318      3.497223
  Mo     -3.834730     -4.139922      3.667764
  N      -3.038035     -5.450664      4.887608
  C      -2.351051     -6.593182      4.288308
  C      -3.277509     -7.172600      3.233688
  H      -2.118524     -7.348390      5.053220
  H      -1.389148     -6.287773      3.846111
  H      -4.163669     -7.603247      3.718789
  H      -2.796863     -7.957226      2.624881
  H      -7.076756     -5.767702      2.396480
  H      -6.162436     -6.620715      3.653266
  H      -5.174543     -5.550209      0.961036
  H      -5.223907     -7.253622      1.478632
  H      -1.914019     -4.058673      0.346452
  H      -3.637034     -4.324438      0.018306
  H      -1.708952     -5.874559      1.806456
  H      -2.760891     -6.540513      0.527792
  C      -4.184736     -1.165514      1.650712
  C      -2.954800     -2.062226      1.571325
  C      -1.781804     -1.444852      2.367177
  C      -0.568932     -2.323661      2.423342
  C      -0.545716     -3.400739      3.316311
  C       0.536926     -4.275316      3.386398
  C       1.634963     -4.082122      2.537794
  S       2.974445     -5.244580      2.598614
  C       4.388344     -4.202217      2.870374
  C       5.623676     -4.643729      2.376727
  C       6.781232     -3.910574      2.644768
  C       6.712567     -2.727048      3.383335
  C       5.476804     -2.285486      3.865711
  C       4.318125     -3.022483      3.624846
  C       1.631059     -3.003150      1.640261
  C       0.544117     -2.133081      1.591543
  C      -7.916277     -4.620871      4.714577
  C      -6.839783     -3.761330      4.048480
  C      -7.430466     -2.786995      2.989675
  C      -7.955454     -3.439297      1.741180
  C      -7.118117     -3.628513      0.633269
  C      -7.552421     -4.326315     -0.492884
  C      -8.859358     -4.828569     -0.546790
  S      -9.386022     -5.642798     -2.030803
  C     -10.294836     -7.048289     -1.433326
  C     -11.360545     -7.501717     -2.223938
  C     -12.059660     -8.652606     -1.857139
  C     -11.718844     -9.344847     -0.693001
  C     -10.662417     -8.884143      0.098662
  C      -9.942450     -7.748057     -0.270242
  C      -9.725912     -4.602755      0.534378
  C      -9.271677     -3.925496      1.662665
  C      -4.818649     -5.463247      6.658601
  C      -3.328922     -5.569163      6.342405
  C      -2.514693     -4.588692      7.205071
  C      -1.016811     -4.657469      7.047636
  C      -0.320744     -5.869538      7.186314
  C       1.066348     -5.928893      7.091739
  C       1.810158     -4.756047      6.884757
  S       3.567262     -4.734321      6.676809
  C       4.134042     -6.163447      7.565333
  C       3.706456     -6.461331      8.867264
  C       4.247363     -7.556624      9.539012
  C       5.232851     -8.343886      8.934205
  C       5.668967     -8.035709      7.644025
  C       5.114447     -6.956548      6.952651
  C       1.130351     -3.537599      6.749319
  C      -0.262499     -3.500025      6.818389
  H      -4.594082     -1.145732      2.669525
  H      -3.910276     -0.133428      1.389246
  H      -4.970449     -1.492068      0.958154
  H      -2.635387     -2.087313      0.515792
  H      -2.130295     -1.216546      3.386637
  H      -1.545072     -0.482164      1.890002
  H      -1.398667     -3.534937      3.989179
  H       0.555236     -5.073793      4.130013
  H       5.675229     -5.554905      1.777894
  H       7.739506     -4.261414      2.258103
  H       7.616679     -2.150044      3.581733
  H       5.415015     -1.366922      4.451989
  H       3.361118     -2.689971      4.030863
  H       2.489462     -2.844959      0.986030
  H       0.558673     -1.293647      0.892155
  H      -8.622681     -3.966044      5.243169
  H      -7.476754     -5.308341      5.448482
  H      -8.492491     -5.208189      3.987859
  H      -6.408871     -3.127497      4.836911
  H      -6.645343     -2.067047      2.722396
  H      -8.233484     -2.218307      3.485984
  H      -6.092544     -3.256885      0.672263
  H      -6.878502     -4.496049     -1.334873
  H     -11.644593     -6.947693     -3.120326
  H     -12.886502     -8.998765     -2.479405
  H     -12.274535    -10.236806     -0.401053
  H     -10.387315     -9.420688      1.008678
  H      -9.110059     -7.401142      0.344421
  H     -10.754441     -4.962646      0.488174
  H      -9.957685     -3.757181      2.495794
  H      -5.393217     -6.234610      6.128564
  H      -5.213699     -4.478180      6.377734
  H      -4.977970     -5.590979      7.738639
  H      -3.009454     -6.588983      6.614569
  H      -2.782158     -4.809035      8.253566
  H      -2.863786     -3.560908      7.029152
  H      -0.871673     -6.794100      7.376595
  H       1.578639     -6.884803      7.196947
  H       2.955393     -5.834898      9.350421
  H       3.908057     -7.786685     10.550550
  H       5.659139     -9.193677      9.469060
  H       6.435614     -8.645212      7.162834
  H       5.435803     -6.726745      5.935540
  H       1.696714     -2.619232      6.579266
  H      -0.772122     -2.538896      6.712149
  N      -3.904184     -2.540899      4.777911
  H      -3.139276     -2.190139      5.359535
  H      -4.696059     -1.899524      4.868270
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655484-5wPc/orca E -7539.329078120915
  N      -3.195730     -3.483586      1.946810
  C      -2.858226     -4.375350      0.840938
  C      -2.705765     -5.786364      1.358991
  N      -3.727299     -6.041423      2.399608
  C      -5.091452     -6.212024      1.842055
  C      -6.119823     -5.822517      2.885559
  N      -5.753807     -4.540492      3.503017
  Mo     -3.866534     -4.122379      3.691120
  N      -3.057779     -5.422162      4.911953
  C      -2.366860     -6.571812      4.321819
  C      -3.299256     -7.163541      3.273769
  H      -2.122208     -7.317930      5.091469
  H      -1.410725     -6.266289      3.867890
  H      -4.185064     -7.586563      3.765952
  H      -2.821401     -7.957693      2.675306
  H      -7.102882     -5.760494      2.395988
  H      -6.197906     -6.606824      3.662362
  H      -5.189218     -5.547373      0.974465
  H      -5.249758     -7.247981      1.496360
  H      -1.906208     -4.064775      0.378815
  H      -3.631032     -4.308072      0.049251
  H      -1.722143     -5.880320      1.837465
  H      -2.769983     -6.537405      0.553338
  C      -4.171833     -1.153339      1.668971
  C      -2.945294     -2.055490      1.598034
  C      -1.765719     -1.437712      2.386928
  C      -0.557356     -2.325046      2.439225
  C      -0.531110     -3.391937      3.342898
  C       0.547831     -4.271199      3.407997
  C       1.634715     -4.096445      2.543540
  S       2.973386     -5.261562      2.604351
  C       4.388708     -4.221720      2.881099
  C       5.621933     -4.660320      2.379432
  C       6.780258     -3.927113      2.644001
  C       6.714985     -2.747394      3.388875
  C       5.481548     -2.309286      3.880527
  C       4.321679     -3.045347      3.641798
  C       1.625294     -3.030945      1.629423
  C       0.543132     -2.153455      1.586639
  C      -7.954452     -4.594536      4.712581
  C      -6.874079     -3.738948      4.047199
  C      -7.462384     -2.773610      2.979488
  C      -7.964979     -3.442682      1.730284
  C      -7.108472     -3.637956      0.638031
  C      -7.519556     -4.346390     -0.490347
  C      -8.822460     -4.858045     -0.561235
  S      -9.318183     -5.684589     -2.049141
  C     -10.241595     -7.085373     -1.462359
  C     -11.312958     -7.521629     -2.254853
  C     -12.023634     -8.668211     -1.895690
  C     -11.687603     -9.373268     -0.738049
  C     -10.624358     -8.930519      0.055056
  C      -9.893391     -7.799024     -0.306137
  C      -9.707315     -4.629265      0.504525
  C      -9.275996     -3.939017      1.634354
  C      -4.840782     -5.417366      6.692600
  C      -3.353163     -5.538767      6.371375
  C      -2.531920     -4.566216      7.236723
  C      -1.033874     -4.643803      7.079698
  C      -0.342496     -5.859493      7.207097
  C       1.044577     -5.925842      7.101467
  C       1.792132     -4.755728      6.890939
  S       3.545493     -4.730584      6.654111
  C       4.136932     -6.164344      7.518686
  C       3.818382     -6.416846      8.861502
  C       4.375991     -7.518717      9.508536
  C       5.271808     -8.357021      8.835981
  C       5.600667     -8.093684      7.504900
  C       5.027445     -7.007102      6.840069
  C       1.116709     -3.532586      6.770674
  C      -0.274642     -3.488569      6.854363
  H      -4.573190     -1.104568      2.689841
  H      -3.892155     -0.130862      1.377761
  H      -4.961985     -1.493614      0.988124
  H      -2.629604     -2.083009      0.541206
  H      -2.109397     -1.204597      3.406801
  H      -1.523962     -0.478478      1.905556
  H      -1.371751     -3.511491      4.032935
  H       0.570136     -5.061777      4.157820
  H       5.670879     -5.568825      1.776680
  H       7.736536     -4.275464      2.250764
  H       7.619701     -2.171093      3.585329
  H       5.422233     -1.393519      4.471028
  H       3.366485     -2.713893      4.052389
  H       2.475451     -2.887552      0.961715
  H       0.552334     -1.323485      0.876149
  H      -8.666988     -3.934097      5.225861
  H      -7.521864     -5.271983      5.459607
  H      -8.521662     -5.191814      3.986851
  H      -6.450785     -3.099017      4.834371
  H      -6.679444     -2.050248      2.714753
  H      -8.274690     -2.208599      3.463958
  H      -6.085917     -3.259837      0.689740
  H      -6.829792     -4.513881     -1.319389
  H     -11.592285     -6.957501     -3.146104
  H     -12.854878     -9.000985     -2.519009
  H     -12.251400    -10.262011     -0.452658
  H     -10.352863     -9.477561      0.959621
  H      -9.056180     -7.466603      0.309049
  H     -10.732394     -4.996273      0.445421
  H      -9.976754     -3.768174      2.454339
  H      -5.427395     -6.166813      6.145090
  H      -5.222145     -4.419383      6.439259
  H      -4.998094     -5.571660      7.769280
  H      -3.045890     -6.562074      6.645813
  H      -2.803292     -4.780324      8.285119
  H      -2.871980     -3.536416      7.053237
  H      -0.895810     -6.782687      7.396361
  H       1.551764     -6.885974      7.197624
  H       3.139839     -5.749778      9.394512
  H       4.122198     -7.713844     10.551731
  H       5.713167     -9.211047      9.351130
  H       6.297608     -8.742672      6.972564
  H       5.264237     -6.810208      5.793134
  H       1.685493     -2.616134      6.599867
  H      -0.780275     -2.524404      6.758350
  N      -3.920227     -2.523936      4.793329
  H      -3.141679     -2.170890      5.357207
  H      -4.713088     -1.884605      4.899402
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655484-5wPc/orca E -7538.124761653832
  N      -3.167208     -3.484666      2.002464
  C      -2.831427     -4.384212      0.898983
  C      -2.688434     -5.795636      1.422872
  N      -3.720324     -6.043142      2.456089
  C      -5.077616     -6.225742      1.883677
  C      -6.122628     -5.828624      2.909657
  N      -5.768710     -4.535926      3.517133
  Mo     -3.885539     -4.105462      3.730984
  N      -3.067678     -5.384972      4.965180
  C      -2.367806     -6.541737      4.393645
  C      -3.295369     -7.152943      3.350092
  H      -2.116946     -7.275116      5.172347
  H      -1.414442     -6.236177      3.934575
  H      -4.183725     -7.567615      3.844695
  H      -2.813992     -7.956877      2.767981
  H      -7.098665     -5.779067      2.405515
  H      -6.206602     -6.604860      3.693477
  H      -5.166028     -5.568779      1.009282
  H      -5.229996     -7.264743      1.545104
  H      -1.875403     -4.082195      0.439741
  H      -3.599689     -4.313527      0.103881
  H      -1.708612     -5.888083      1.908890
  H      -2.745613     -6.548500      0.618905
  C      -4.146826     -1.158235      1.679469
  C      -2.919187     -2.060547      1.629972
  C      -1.741149     -1.430168      2.412812
  C      -0.533068     -2.317736      2.477732
  C      -0.497996     -3.362991      3.405510
  C       0.584487     -4.238786      3.477144
  C       1.656963     -4.088113      2.590184
  S       2.998130     -5.252963      2.647037
  C       4.416972     -4.205511      2.876689
  C       5.639426     -4.649947      2.354289
  C       6.800973     -3.907775      2.575402
  C       6.749522     -2.714249      3.298387
  C       5.527005     -2.271259      3.811710
  C       4.364392     -3.015081      3.615378
  C       1.633863     -3.047743      1.648370
  C       0.553505     -2.168768      1.603852
  C      -7.980091     -4.587358      4.709896
  C      -6.898904     -3.733749      4.042892
  C      -7.485105     -2.781583      2.960537
  C      -7.966447     -3.466053      1.710875
  C      -7.097590     -3.653802      0.627347
  C      -7.487434     -4.371444     -0.502336
  C      -8.782166     -4.901975     -0.583544
  S      -9.249170     -5.741977     -2.073226
  C     -10.193684     -7.131346     -1.492580
  C     -11.259229     -7.562660     -2.294745
  C     -11.984095     -8.700723     -1.936966
  C     -11.667507     -9.401257     -0.771668
  C     -10.609340     -8.963618      0.030874
  C      -9.864486     -7.841282     -0.328791
  C      -9.679824     -4.681121      0.472631
  C      -9.269474     -3.979368      1.603043
  C      -4.862647     -5.348261      6.737611
  C      -3.374191     -5.485598      6.424538
  C      -2.552875     -4.499948      7.272793
  C      -1.055401     -4.586665      7.117970
  C      -0.367624     -5.800436      7.271421
  C       1.019111     -5.873838      7.166201
  C       1.768533     -4.712386      6.923065
  S       3.521679     -4.693105      6.688162
  C       4.087261     -6.188715      7.461553
  C       3.759586     -6.510014      8.787340
  C       4.289945     -7.659309      9.370833
  C       5.167462     -8.477661      8.651365
  C       5.504824     -8.147340      7.338053
  C       4.958397     -7.011184      6.736113
  C       1.096554     -3.489163      6.778067
  C      -0.293413     -3.438985      6.865889
  H      -4.546365     -1.076209      2.698834
  H      -3.865583     -0.146870      1.352567
  H      -4.936495     -1.521049      1.009841
  H      -2.600993     -2.100576      0.574447
  H      -2.087162     -1.184476      3.428627
  H      -1.496652     -0.478122      1.918953
  H      -1.330323     -3.467349      4.108326
  H       0.617146     -5.012989      4.242467
  H       5.676956     -5.570400      1.769052
  H       7.748743     -4.260685      2.165794
  H       7.656591     -2.131136      3.461265
  H       5.478432     -1.344165      4.385365
  H       3.418651     -2.677826      4.040514
  H       2.471824     -2.925313      0.961300
  H       0.551267     -1.357411      0.872021
  H      -8.703224     -3.923142      5.203206
  H      -7.551821     -5.248541      5.473891
  H      -8.533255     -5.201068      3.987213
  H      -6.487732     -3.081636      4.827113
  H      -6.705974     -2.052765      2.697759
  H      -8.308057     -2.222175      3.432599
  H      -6.081025     -3.261031      0.685885
  H      -6.786054     -4.529221     -1.323571
  H     -11.522428     -7.001402     -3.192651
  H     -12.810963     -9.030292     -2.567818
  H     -12.242209    -10.283501     -0.487679
  H     -10.352837     -9.507976      0.941425
  H      -9.030971     -7.512797      0.293565
  H     -10.698886     -5.063259      0.406167
  H      -9.980889     -3.815023      2.415207
  H      -5.454154     -6.088409      6.182912
  H      -5.232302     -4.344100      6.488785
  H      -5.025860     -5.508887      7.812420
  H      -3.076617     -6.505996      6.718442
  H      -2.829246     -4.686888      8.324903
  H      -2.887237     -3.473118      7.058339
  H      -0.922166     -6.716935      7.486879
  H       1.523553     -6.833180      7.289745
  H       3.095079     -5.858349      9.356044
  H       4.029884     -7.908176     10.400955
  H       5.588684     -9.369266      9.117560
  H       6.188088     -8.781069      6.770672
  H       5.201854     -6.759273      5.703017
  H       1.667237     -2.578081      6.588354
  H      -0.796740     -2.475351      6.752053
  N      -3.938620     -2.501230      4.821091
  H      -3.152124     -2.139767      5.368937
  H      -4.735051     -1.868189      4.936875
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655484-5wPc/orca E -7539.329994362915
  N      -3.141035     -3.483041      2.063059
  C      -2.808231     -4.392012      0.960385
  C      -2.674879     -5.806264      1.485763
  N      -3.715203     -6.047638      2.512984
  C      -5.064704     -6.246307      1.925079
  C      -6.127963     -5.846003      2.934095
  N      -5.787106     -4.542482      3.535282
  Mo     -3.906211     -4.094415      3.774654
  N      -3.074871     -5.358218      5.021621
  C      -2.368550     -6.522750      4.462670
  C      -3.291839     -7.148225      3.422101
  H      -2.113320     -7.248614      5.244879
  H      -1.417558     -6.217842      3.999176
  H      -4.184019     -7.554318      3.916910
  H      -2.807372     -7.959541      2.853670
  H      -7.095766     -5.809010      2.415210
  H      -6.217218     -6.615338      3.723274
  H      -5.143480     -5.593623      1.047037
  H      -5.206300     -7.287625      1.591029
  H      -1.847733     -4.099675      0.505038
  H      -3.570996     -4.314917      0.162126
  H      -1.698095     -5.898554      1.977466
  H      -2.727178     -6.558484      0.681897
  C      -4.114152     -1.163370      1.683193
  C      -2.886302     -2.067491      1.658779
  C      -1.709240     -1.421573      2.434346
  C      -0.500500     -2.307346      2.519909
  C      -0.452771     -3.325178      3.476015
  C       0.636175     -4.193244      3.556136
  C       1.692219     -4.069877      2.644943
  S       3.037152     -5.233642      2.699874
  C       4.458537     -4.179039      2.877338
  C       5.673589     -4.643742      2.355979
  C       6.837955     -3.895155      2.532881
  C       6.796504     -2.675527      3.210133
  C       5.581509     -2.213348      3.722736
  C       4.416576     -2.962672      3.570440
  C       1.651863     -3.060060      1.672083
  C       0.571296     -2.182716      1.624465
  C      -8.006233     -4.601468      4.713743
  C      -6.928988     -3.744112      4.044512
  C      -7.518515     -2.799268      2.952847
  C      -7.985864     -3.487551      1.699097
  C      -7.114219     -3.653734      0.614880
  C      -7.490701     -4.369204     -0.519948
  C      -8.776221     -4.920376     -0.606096
  S      -9.224352     -5.761227     -2.101205
  C     -10.168231     -7.154587     -1.528709
  C     -11.229566     -7.590411     -2.332406
  C     -11.950082     -8.731074     -1.975100
  C     -11.632713     -9.428548     -0.809210
  C     -10.577917     -8.986375     -0.005042
  C      -9.837791     -7.861995     -0.364578
  C      -9.677574     -4.720491      0.449837
  C      -9.280426     -4.018179      1.583987
  C      -4.876010     -5.290670      6.788314
  C      -3.387105     -5.447870      6.478752
  C      -2.560365     -4.445444      7.298143
  C      -1.065061     -4.543720      7.135266
  C      -0.379963     -5.753086      7.323444
  C       1.005675     -5.835163      7.211958
  C       1.753770     -4.686489      6.918397
  S       3.505494     -4.674965      6.680847
  C       4.036835     -6.214300      7.391752
  C       3.677857     -6.577895      8.697740
  C       4.169364     -7.761019      9.244392
  C       5.038468     -8.571540      8.506585
  C       5.405741     -8.201022      7.213254
  C       4.897725     -7.028840      6.647637
  C       1.084168     -3.465345      6.739014
  C      -0.302946     -3.407799      6.838674
  H      -4.515563     -1.046814      2.698434
  H      -3.827949     -0.166041      1.318383
  H      -4.901647     -1.549707      1.024339
  H      -2.564699     -2.124635      0.605716
  H      -2.060978     -1.159430      3.443465
  H      -1.458879     -0.480529      1.923321
  H      -1.275908     -3.416155      4.192701
  H       0.683670     -4.946922      4.338731
  H       5.702687     -5.586758      1.807082
  H       7.780307     -4.264241      2.124401
  H       7.705920     -2.087067      3.338330
  H       5.540505     -1.265056      4.261654
  H       3.477882     -2.608536      3.993463
  H       2.475380     -2.961321      0.963678
  H       0.553707     -1.393803      0.868380
  H      -8.739902     -3.937723      5.192017
  H      -7.577670     -5.248003      5.490337
  H      -8.544747     -5.230400      3.993460
  H      -6.530966     -3.079877      4.826984
  H      -6.744880     -2.062314      2.692497
  H      -8.350273     -2.251431      3.421611
  H      -6.104296     -3.244520      0.675195
  H      -6.783997     -4.506907     -1.340642
  H     -11.491777     -7.030891     -3.231750
  H     -12.774294     -9.065277     -2.607298
  H     -12.204201    -10.313300     -0.525785
  H     -10.319607     -9.530225      0.907346
  H      -9.005969     -7.529428      0.258455
  H     -10.690052     -5.119660      0.381060
  H      -9.996137     -3.870861      2.395915
  H      -5.474779     -6.024389      6.232761
  H      -5.233877     -4.281423      6.537705
  H      -5.041424     -5.451726      7.862606
  H      -3.100586     -6.463871      6.794211
  H      -2.834949     -4.599446      8.355735
  H      -2.890155     -3.423721      7.044691
  H      -0.933894     -6.658890      7.580337
  H       1.509431     -6.791418      7.374411
  H       3.018352     -5.931423      9.278595
  H       3.886082     -8.043757     10.259644
  H       5.430469     -9.490574      8.944784
  H       6.083135     -8.830242      6.633553
  H       5.164592     -6.741172      5.630279
  H       1.655542     -2.562543      6.518093
  H      -0.805108     -2.446217      6.700417
  N      -3.954076     -2.489034      4.859683
  H      -3.158763     -2.127367      5.394952
  H      -4.749507     -1.857371      4.984612
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655484-5wPc/orca E -7539.331092113883
  N      -3.152237     -3.487658      2.004496
  C      -2.837449     -4.401395      0.909570
  C      -2.705487     -5.807498      1.440557
  N      -3.735606     -6.037702      2.474686
  C      -5.087305     -6.227321      1.901309
  C      -6.134109     -5.816319      2.917280
  N      -5.778874     -4.520403      3.508451
  Mo     -3.895028     -4.089529      3.729948
  N      -3.079786     -5.366385      4.977720
  C      -2.389212     -6.525989      4.409264
  C      -3.318345     -7.137918      3.374887
  H      -2.144911     -7.258162      5.191259
  H      -1.433768     -6.225157      3.950235
  H      -4.211485     -7.538468      3.873324
  H      -2.843990     -7.949746      2.798178
  H      -7.107753     -5.766456      2.408600
  H      -6.224663     -6.579040      3.713616
  H      -5.168902     -5.578355      1.020128
  H      -5.235674     -7.270432      1.574613
  H      -1.882092     -4.111718      0.442097
  H      -3.612915     -4.327709      0.122192
  H      -1.725564     -5.907998      1.925909
  H      -2.775122     -6.564088      0.641171
  C      -4.144966     -1.178907      1.669408
  C      -2.910404     -2.073306      1.612992
  C      -1.728919     -1.437920      2.386822
  C      -0.514897     -2.320810      2.452609
  C      -0.461707     -3.350064      3.399176
  C       0.616787     -4.230176      3.462405
  C       1.678962     -4.089244      2.562748
  S       3.026210     -5.246644      2.631513
  C       4.425807     -4.187925      2.913847
  C       5.670396     -4.616625      2.430877
  C       6.815594     -3.863268      2.696098
  C       6.725650     -2.673593      3.423172
  C       5.481076     -2.246687      3.896651
  C       4.333886     -3.002562      3.656996
  C       1.647464     -3.057119      1.610611
  C       0.562018     -2.182878      1.563029
  C      -7.991558     -4.542881      4.691682
  C      -6.903617     -3.706391      4.014367
  C      -7.473214     -2.768480      2.910664
  C      -7.948864     -3.467269      1.667209
  C      -7.073430     -3.674749      0.592249
  C      -7.458535     -4.409950     -0.527984
  C      -8.754759     -4.937532     -0.609305
  S      -9.214815     -5.801550     -2.087829
  C     -10.186020     -7.164205     -1.486982
  C     -11.269248     -7.580950     -2.273273
  C     -12.012946     -8.701255     -1.896495
  C     -11.697622     -9.397290     -0.727578
  C     -10.621741     -8.973424      0.059750
  C      -9.858370     -7.869558     -0.319502
  C      -9.658828     -4.696710      0.437162
  C      -9.253450     -3.977759      1.558913
  C      -4.886674     -5.333431      6.728400
  C      -3.394474     -5.475810      6.428838
  C      -2.570488     -4.503714      7.294688
  C      -1.071048     -4.591439      7.150844
  C      -0.385127     -5.810208      7.273908
  C       1.003250     -5.882970      7.171222
  C       1.756086     -4.715642      6.965766
  S       3.509759     -4.682766      6.723757
  C       4.100357     -6.197637      7.441298
  C       3.917119     -6.495046      8.800484
  C       4.464251     -7.661785      9.332350
  C       5.217853     -8.521312      8.524902
  C       5.415144     -8.213809      7.177577
  C       4.849722     -7.059139      6.629722
  C       1.085276     -3.488118      6.852549
  C      -0.304909     -3.438092      6.936489
  H      -4.527313     -1.084841      2.695004
  H      -3.879295     -0.170764      1.318652
  H      -4.944580     -1.561925      1.021722
  H      -2.601375     -2.123932      0.556035
  H      -2.072775     -1.190319      3.403637
  H      -1.490072     -0.486799      1.888153
  H      -1.277151     -3.440700      4.118492
  H       0.660762     -4.996293      4.237637
  H       5.737539     -5.533505      1.841664
  H       7.781198     -4.203309      2.316967
  H       7.620376     -2.080883      3.619801
  H       5.402566     -1.323159      4.473820
  H       3.369049     -2.679159      4.053653
  H       2.479986     -2.940696      0.914932
  H       0.549895     -1.380554      0.820608
  H      -8.716882     -3.867483      5.166432
  H      -7.568054     -5.188718      5.472127
  H      -8.540465     -5.170852      3.977490
  H      -6.489522     -3.041997      4.788113
  H      -6.686324     -2.048507      2.643903
  H      -8.297527     -2.198263      3.368028
  H      -6.055481     -3.284327      0.650885
  H      -6.751357     -4.584034     -1.341684
  H     -11.530804     -7.022337     -3.174011
  H     -12.853693     -9.020140     -2.515281
  H     -12.287340    -10.265319     -0.428792
  H     -10.364343     -9.515937      0.974990
  H      -9.010323     -7.551876      0.290095
  H     -10.679148     -5.076918      0.370422
  H      -9.970206     -3.798705      2.364045
  H      -5.478009     -6.052882      6.145654
  H      -5.244184     -4.319399      6.502791
  H      -5.064516     -5.523398      7.796526
  H      -3.108292     -6.501570      6.712618
  H      -2.855762     -4.704702      8.342252
  H      -2.899621     -3.473641      7.092568
  H      -0.942411     -6.732722      7.457844
  H       1.503674     -6.846773      7.260690
  H       3.352290     -5.810212      9.434863
  H       4.316763     -7.892542     10.389180
  H       5.653874     -9.427067      8.949776
  H       6.002425     -8.879658      6.542650
  H       4.981679     -6.823084      5.572155
  H       1.658790     -2.573528      6.682245
  H      -0.806260     -2.470495      6.845239
  N      -3.938994     -2.469263      4.808375
  H      -3.143836     -2.097099      5.332039
  H      -4.735515     -1.840738      4.934699
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655484-5wPc/orca E -7539.332117718466
  N      -3.121901     -3.482152      2.057166
  C      -2.807759     -4.404143      0.966010
  C      -2.685955     -5.809855      1.503991
  N      -3.728347     -6.032476      2.529258
  C      -5.072779     -6.232771      1.938983
  C      -6.135750     -5.812892      2.935271
  N      -5.789718     -4.509134      3.518510
  Mo     -3.910008     -4.069001      3.765944
  N      -3.092855     -5.325111      5.032232
  C      -2.394004     -6.491214      4.482380
  C      -3.316883     -7.120802      3.449829
  H      -2.147631     -7.211871      5.274166
  H      -1.438797     -6.190940      4.022550
  H      -4.213537     -7.512799      3.948640
  H      -2.838939     -7.942189      2.889610
  H      -7.101838     -5.770414      2.411556
  H      -6.236461     -6.567627      3.737820
  H      -5.144223     -5.591616      1.051035
  H      -5.214670     -7.279161      1.619773
  H      -1.848371     -4.122250      0.501533
  H      -3.578996     -4.328264      0.174628
  H      -1.710733     -5.910169      1.998342
  H      -2.749206     -6.568854      0.706417
  C      -4.114595     -1.175156      1.686235
  C      -2.880449     -2.071009      1.648328
  C      -1.703091     -1.428192      2.421430
  C      -0.490353     -2.311604      2.492703
  C      -0.426762     -3.322106      3.458136
  C       0.651900     -4.203851      3.520275
  C       1.697567     -4.085419      2.597582
  S       3.042798     -5.247658      2.652060
  C       4.448830     -4.190012      2.910073
  C       5.684567     -4.620940      2.406534
  C       6.834155     -3.865491      2.645188
  C       6.757616     -2.672455      3.367800
  C       5.522336     -2.244131      3.863130
  C       4.370924     -3.001065      3.648707
  C       1.652505     -3.072880      1.625905
  C       0.570873     -2.194813      1.582240
  C      -8.012802     -4.525611      4.684429
  C      -6.922721     -3.693071      4.005770
  C      -7.488677     -2.769732      2.888024
  C      -7.943975     -3.485568      1.646867
  C      -7.056815     -3.688594      0.581050
  C      -7.421650     -4.435822     -0.537609
  C      -8.709300     -4.982857     -0.626332
  S      -9.142088     -5.863711     -2.103121
  C     -10.115875     -7.225693     -1.504375
  C     -11.203679     -7.637281     -2.286424
  C     -11.948220     -8.756870     -1.909165
  C     -11.628601     -9.457034     -0.744261
  C     -10.547501     -9.038639      0.038726
  C      -9.783525     -7.935825     -0.341223
  C      -9.625336     -4.747710      0.410825
  C      -9.240159     -4.014618      1.530417
  C      -4.912709     -5.259691      6.773155
  C      -3.419666     -5.414595      6.483382
  C      -2.600407     -4.428838      7.336579
  C      -1.101577     -4.521451      7.197984
  C      -0.419395     -5.739351      7.337824
  C       0.968228     -5.817972      7.234428
  C       1.723421     -4.657380      7.007634
  S       3.476639     -4.632374      6.768340
  C       4.030480     -6.210604      7.370160
  C       3.879634     -6.577183      8.716229
  C       4.389689     -7.795526      9.161810
  C       5.073429     -8.639600      8.279580
  C       5.237482     -8.265315      6.945050
  C       4.708635     -7.056603      6.483993
  C       1.056885     -3.428430      6.880025
  C      -0.332419     -3.373021      6.966849
  H      -4.496156     -1.056452      2.709104
  H      -3.848508     -0.176852      1.309096
  H      -4.913560     -1.574752      1.048027
  H      -2.566079     -2.131132      0.593300
  H      -2.049588     -1.175360      3.435812
  H      -1.462307     -0.480446      1.917267
  H      -1.232624     -3.397791      4.190767
  H       0.706002     -4.957835      4.306204
  H       5.740853     -5.540774      1.821159
  H       7.792305     -4.207002      2.249455
  H       7.655431     -2.078406      3.544024
  H       5.454393     -1.317872      4.436845
  H       3.414259     -2.675522      4.060936
  H       2.471413     -2.975448      0.911812
  H       0.547593     -1.407912      0.824005
  H      -8.747522     -3.847318      5.140065
  H      -7.593849     -5.155513      5.479936
  H      -8.549090     -5.168723      3.974350
  H      -6.519095     -3.017163      4.774954
  H      -6.704814     -2.046389      2.622894
  H      -8.322716     -2.203036      3.331547
  H      -6.045059     -3.283716      0.644774
  H      -6.704253     -4.602795     -1.343429
  H     -11.467787     -7.075460     -3.184086
  H     -12.792653     -9.071969     -2.524469
  H     -12.218723    -10.324466     -0.445339
  H     -10.286148     -9.584930      0.950312
  H      -8.931272     -7.622570      0.264161
  H     -10.639309     -5.142890      0.338684
  H      -9.966473     -3.840067      2.327632
  H      -5.504885     -5.974982      6.186986
  H      -5.261534     -4.242902      6.545362
  H      -5.098503     -5.449323      7.839889
  H      -3.140652     -6.436637      6.787600
  H      -2.891178     -4.608697      8.386392
  H      -2.926807     -3.402610      7.109739
  H      -0.978347     -6.657180      7.537829
  H       1.465705     -6.781844      7.340374
  H       3.368857     -5.904999      9.407221
  H       4.268486     -8.080105     10.208544
  H       5.481614     -9.586374      8.636825
  H       5.770689     -8.919416      6.253112
  H       4.814579     -6.765751      5.437822
  H       1.632660     -2.518362      6.696180
  H      -0.831127     -2.405396      6.863890
  N      -3.956722     -2.441694      4.831290
  H      -3.156060     -2.060699      5.342051
  H      -4.757127     -1.818480      4.964498
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655484-5wPc/orca E -7539.332902389790
  N      -3.082309     -3.490205      2.103332
  C      -2.756161     -4.419652      1.019375
  C      -2.637965     -5.823133      1.565605
  N      -3.696797     -6.045023      2.577432
  C      -5.030988     -6.261427      1.964212
  C      -6.113755     -5.840393      2.938599
  N      -5.782334     -4.530364      3.520364
  Mo     -3.908128     -4.075806      3.797764
  N      -3.100393     -5.315700      5.089167
  C      -2.386315     -6.482597      4.556198
  C      -3.291989     -7.124907      3.514627
  H      -2.147012     -7.197832      5.355118
  H      -1.426145     -6.178919      4.109201
  H      -4.194218     -7.515463      4.004283
  H      -2.803320     -7.949592      2.968453
  H      -7.070990     -5.803853      2.398980
  H      -6.225530     -6.589704      3.744702
  H      -5.092853     -5.626669      1.071010
  H      -5.156714     -7.311460      1.650700
  H      -1.792863     -4.138433      0.562017
  H      -3.520043     -4.348760      0.220358
  H      -1.669595     -5.919752      2.073629
  H      -2.689176     -6.585192      0.770130
  C      -4.072093     -1.184670      1.701628
  C      -2.837421     -2.080418      1.685033
  C      -1.671722     -1.430802      2.469213
  C      -0.457599     -2.309888      2.548444
  C      -0.384732     -3.305501      3.527595
  C       0.694758     -4.186167      3.591043
  C       1.730020     -4.083482      2.654478
  S       3.069966     -5.252910      2.703649
  C       4.491408     -4.207125      2.928724
  C       5.713337     -4.657085      2.408765
  C       6.874837     -3.911832      2.617704
  C       6.824287     -2.710157      3.327479
  C       5.603159     -2.263182      3.840177
  C       4.439995     -3.009499      3.655173
  C       1.674913     -3.085498      1.669202
  C       0.594617     -2.206626      1.625960
  C      -8.013291     -4.562194      4.669153
  C      -6.927576     -3.720806      3.994510
  C      -7.496495     -2.800873      2.874013
  C      -7.941847     -3.515555      1.628495
  C      -7.054767     -3.697563      0.559122
  C      -7.410268     -4.444836     -0.562406
  C      -8.688744     -5.012742     -0.651012
  S      -9.109704     -5.895292     -2.129930
  C     -10.105104     -7.243228     -1.534782
  C     -11.190819     -7.648110     -2.322558
  C     -11.949659     -8.757582     -1.944130
  C     -11.646625     -9.453235     -0.772474
  C     -10.567923     -9.040666      0.016830
  C      -9.789819     -7.948646     -0.364386
  C      -9.605514     -4.798211      0.389696
  C      -9.229633     -4.064522      1.511649
  C      -4.941203     -5.237209      6.810689
  C      -3.444134     -5.387417      6.537081
  C      -2.642740     -4.378835      7.378222
  C      -1.143676     -4.456255      7.242958
  C      -0.447949     -5.663560      7.403213
  C       0.939631     -5.730178      7.291558
  C       1.678941     -4.567586      7.029417
  S       3.429157     -4.529773      6.782459
  C       3.959303     -6.149297      7.286743
  C       3.883309     -6.553565      8.627367
  C       4.362526     -7.808811      8.998391
  C       4.938926     -8.653503      8.043499
  C       5.024957     -8.244044      6.711956
  C       4.526806     -6.996432      6.327282
  C       0.999592     -3.347347      6.885883
  C      -0.388508     -3.304176      6.985483
  H      -4.461447     -1.056607      2.719874
  H      -3.806073     -0.190723      1.313883
  H      -4.865741     -1.594078      1.063372
  H      -2.508513     -2.147578      0.634656
  H      -2.028424     -1.179772      3.480025
  H      -1.429555     -0.482429      1.966749
  H      -1.186315     -3.375305      4.267871
  H       0.756302     -4.930058      4.383568
  H       5.749340     -5.583888      1.833266
  H       7.821707     -4.268291      2.208871
  H       7.731246     -2.123955      3.480209
  H       5.555643     -1.330057      4.404285
  H       3.495884     -2.669207      4.081104
  H       2.484960     -3.000229      0.943889
  H       0.563192     -1.431137      0.856612
  H      -8.759125     -3.891591      5.117847
  H      -7.591475     -5.184098      5.469258
  H      -8.536685     -5.214639      3.958259
  H      -6.535145     -3.039444      4.764458
  H      -6.717589     -2.070475      2.615260
  H      -8.337579     -2.243030      3.315103
  H      -6.049770     -3.276242      0.621679
  H      -6.692224     -4.595626     -1.370570
  H     -11.441713     -7.089532     -3.225615
  H     -12.792228     -9.068068     -2.563946
  H     -12.248002    -10.312391     -0.472930
  H     -10.318316     -9.584051      0.934558
  H      -8.939346     -7.639676      0.245151
  H     -10.612869     -5.209610      0.318285
  H      -9.956757     -3.905948      2.311093
  H      -5.522205     -5.964693      6.229115
  H      -5.294489     -4.226127      6.563587
  H      -5.137715     -5.412864      7.877722
  H      -3.160255     -6.401524      6.863077
  H      -2.934668     -4.546066      8.429682
  H      -2.981814     -3.360557      7.131447
  H      -0.995568     -6.582284      7.626827
  H       1.449566     -6.686848      7.418303
  H       3.453332     -5.881658      9.371656
  H       4.301058     -8.123146     10.041524
  H       5.323900     -9.629859      8.341358
  H       5.473649     -8.899704      5.964057
  H       4.570892     -6.675117      5.285766
  H       1.563912     -2.436269      6.676229
  H      -0.898126     -2.344304      6.865776
  N      -3.977208     -2.446555      4.854878
  H      -3.179064     -2.053482      5.362825
  H      -4.786672     -1.834546      4.990520
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655484-5wPc/orca E -7539.333644183280
  N      -3.055413     -3.487178      2.147872
  C      -2.732449     -4.427193      1.073245
  C      -2.629628     -5.826186      1.630618
  N      -3.701742     -6.032838      2.631111
  C      -5.027232     -6.252775      2.002374
  C      -6.121909     -5.816772      2.955896
  N      -5.791938     -4.503221      3.527340
  Mo     -3.921158     -4.050916      3.828488
  N      -3.128278     -5.278179      5.140587
  C      -2.414541     -6.451855      4.626368
  C      -3.313332     -7.102091      3.585177
  H      -2.184742     -7.159091      5.435489
  H      -1.449614     -6.154527      4.185257
  H      -4.222797     -7.479798      4.071636
  H      -2.825589     -7.937057      3.053948
  H      -7.071273     -5.779595      2.402188
  H      -6.250067     -6.555575      3.769303
  H      -5.074591     -5.627832      1.101113
  H      -5.150590     -7.306075      1.699262
  H      -1.765091     -4.156379      0.618380
  H      -3.492814     -4.356049      0.270876
  H      -1.667569     -5.927168      2.149698
  H      -2.678979     -6.593219      0.839778
  C      -4.045481     -1.186650      1.723561
  C      -2.810419     -2.082081      1.718472
  C      -1.647415     -1.431426      2.504895
  C      -0.434412     -2.312682      2.584805
  C      -0.353429     -3.294044      3.578372
  C       0.720666     -4.181791      3.638316
  C       1.743643     -4.098056      2.686595
  S       3.080327     -5.271578      2.733820
  C       4.505043     -4.226493      2.943321
  C       5.720165     -4.673608      2.404803
  C       6.883203     -3.926040      2.596823
  C       6.840692     -2.725273      3.309021
  C       5.626480     -2.281578      3.840902
  C       4.461816     -3.029816      3.672213
  C       1.681028     -3.113928      1.687807
  C       0.605022     -2.229698      1.645671
  C      -8.035074     -4.508401      4.652250
  C      -6.938302     -3.682576      3.976267
  C      -7.487375     -2.781461      2.832156
  C      -7.910795     -3.520022      1.593374
  C      -7.005730     -3.719905      0.542412
  C      -7.340331     -4.490498     -0.569677
  C      -8.614854     -5.065991     -0.667476
  S      -9.007372     -5.978305     -2.136196
  C     -10.009951     -7.317851     -1.533519
  C     -11.107505     -7.712521     -2.309896
  C     -11.871484     -8.816295     -1.924467
  C     -11.561122     -9.516402     -0.757308
  C     -10.469893     -9.114453      0.020392
  C      -9.686965     -8.028393     -0.368083
  C      -9.549399     -4.834172      0.353813
  C      -9.194609     -4.076443      1.466687
  C      -4.987637     -5.178255      6.839283
  C      -3.488032     -5.334626      6.584410
  C      -2.692363     -4.322172      7.427860
  C      -1.192376     -4.402465      7.303863
  C      -0.499026     -5.609935      7.470173
  C       0.889079     -5.679746      7.360693
  C       1.630906     -4.520417      7.091449
  S       3.381459     -4.483044      6.842454
  C       3.893529     -6.147209      7.201884
  C       3.900075     -6.631066      8.517906
  C       4.357413     -7.922477      8.776966
  C       4.829050     -8.724844      7.732386
  C       4.832340     -8.236963      6.424427
  C       4.356847     -6.951128      6.153492
  C       0.953887     -3.299161      6.943910
  C      -0.433792     -3.252301      7.045398
  H      -4.430662     -1.043034      2.741476
  H      -3.782916     -0.199049      1.317843
  H      -4.841698     -1.608048      1.095739
  H      -2.476999     -2.158157      0.670123
  H      -2.005251     -1.179799      3.515251
  H      -1.404808     -0.482838      2.002726
  H      -1.143149     -3.346205      4.331215
  H       0.788230     -4.916202      4.439873
  H       5.749334     -5.599417      1.827153
  H       7.824559     -4.280018      2.173235
  H       7.748618     -2.137187      3.448682
  H       5.585584     -1.349035      4.406624
  H       3.523109     -2.691860      4.112915
  H       2.482298     -3.043541      0.951042
  H       0.567281     -1.465595      0.865190
  H      -8.786758     -3.828765      5.076863
  H      -7.624647     -5.114095      5.470595
  H      -8.549091     -5.174967      3.947562
  H      -6.551369     -2.989530      4.738638
  H      -6.702509     -2.056766      2.574387
  H      -8.335368     -2.214915      3.248516
  H      -6.003797     -3.292432      0.611826
  H      -6.608727     -4.653026     -1.363371
  H     -11.363731     -7.150433     -3.209346
  H     -12.723512     -9.118850     -2.535304
  H     -12.166288    -10.371113     -0.452468
  H     -10.213984     -9.661550      0.934029
  H      -8.826507     -7.727741      0.231678
  H     -10.554132     -5.250482      0.274379
  H      -9.935481     -3.904618      2.250701
  H      -5.564281     -5.901034      6.247277
  H      -5.333086     -4.164702      6.591662
  H      -5.199354     -5.357058      7.902920
  H      -3.211458     -6.347400      6.920802
  H      -2.993795     -4.482152      8.477905
  H      -3.028028     -3.305325      7.172799
  H      -1.048658     -6.526864      7.696718
  H       1.396143     -6.636602      7.490804
  H       3.550366     -5.992115      9.330256
  H       4.360695     -8.299081      9.801146
  H       5.198072     -9.730034      7.941770
  H       5.199921     -8.859743      5.607274
  H       4.336018     -6.566751      5.132883
  H       1.519855     -2.390826      6.725131
  H      -0.941261     -2.291876      6.920596
  N      -3.993913     -2.409475      4.869435
  H      -3.194667     -2.008296      5.368025
  H      -4.805196     -1.800660      5.006131
