78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668087-XMKy/orca E -6368.423110196336
  N      -2.971111     -3.498495      2.544931
  C      -2.371185     -4.241191      1.439095
  C      -1.909243     -5.599039      1.948585
  N      -2.958741     -6.185001      2.813664
  C      -4.066987     -6.708783      1.972546
  C      -5.396033     -6.276629      2.593561
  N      -5.230756     -4.943870      3.136548
  Mo     -3.588246     -4.560643      4.110640
  N      -2.283719     -5.593451      5.230010
  C      -1.498199     -6.692086      4.693097
  C      -2.370681     -7.294971      3.595876
  H      -1.300149     -7.442492      5.467196
  H      -0.528948     -6.355233      4.302285
  H      -3.191478     -7.850679      4.065245
  H      -1.796279     -7.968558      2.949882
  H      -6.196552     -6.325672      1.851077
  H      -5.668204     -6.937290      3.432623
  H      -4.002257     -6.285852      0.968940
  H      -4.013430     -7.797128      1.888480
  H      -1.507213     -3.704178      1.033164
  H      -3.112463     -4.356186      0.637650
  H      -0.998016     -5.460181      2.537381
  H      -1.682534     -6.265627      1.109111
  C      -3.271806     -2.206898      2.278943
  C      -3.138587     -1.640008      0.990218
  C      -3.356659     -0.307219      0.708617
  C      -3.233503      0.103980     -0.703405
  O      -2.781209     -0.614251     -1.565989
  C      -3.721332      0.593210      1.753412
  C      -3.889369      2.038856      1.582512
  O      -3.631999      2.692658      0.598551
  C      -3.907283      0.063536      3.011134
  C      -3.726209     -1.304087      3.313987
  C      -4.013144     -1.728278      4.621427
  O      -4.022477     -2.948585      4.972615
  C      -6.246446     -4.031946      2.990631
  C      -6.757997     -3.418595      4.145767
  C      -7.810512     -2.515851      4.128320
  C      -8.214090     -1.933755      5.422115
  O      -8.881584     -0.943933      5.590315
  C      -8.429338     -2.204360      2.893837
  C      -9.599414     -1.321274      2.761257
  O     -10.052605     -0.972519      1.694570
  C      -7.928696     -2.799235      1.742592
  C      -6.847654     -3.676896      1.744851
  C      -6.289101     -4.037403      0.443779
  O      -5.221176     -4.577528      0.259862
  C      -2.052977     -5.247344      6.528611
  C      -0.778228     -5.304588      7.107459
  C      -0.538967     -4.924951      8.421897
  C       0.858843     -5.001958      8.891020
  O       1.802402     -5.075769      8.137359
  C      -1.617354     -4.525211      9.250244
  C      -1.455918     -4.065168     10.634164
  O      -0.418662     -3.774601     11.182493
  C      -2.900844     -4.565074      8.721107
  C      -3.146981     -4.905557      7.386447
  C      -4.474905     -5.090573      6.895390
  O      -4.738956     -5.246314      5.682732
  H      -2.873677     -2.247474      0.139514
  H      -3.596980      1.113781     -0.935799
  H      -4.281794      2.534259      2.490657
  H      -4.209472      0.716972      3.816345
  H      -4.288957     -0.984555      5.373049
  H      -6.340298     -3.707972      5.102808
  H      -7.808927     -2.489396      6.288692
  H     -10.058689     -0.994760      3.705210
  H      -8.401849     -2.538473      0.805783
  H      -6.907296     -3.707562     -0.407051
  H       0.076756     -5.617423      6.526668
  H       0.996495     -4.996856      9.980776
  H      -2.416186     -3.979728     11.175801
  H      -3.740167     -4.315166      9.352944
  H      -5.294519     -5.140829      7.620472
  N      -1.805258     -3.470676      4.522738
  N      -0.759295     -2.831262      4.764490
  H       0.029618     -3.270193      5.239385
  H      -0.664825     -1.852306      4.493769
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668087-XMKy/orca E -6368.453262937084
  N      -2.951023     -3.463750      2.510979
  C      -2.339972     -4.225074      1.414142
  C      -1.860992     -5.572530      1.941390
  N      -2.907142     -6.173059      2.816169
  C      -4.024649     -6.707457      1.974404
  C      -5.361770     -6.282111      2.589223
  N      -5.223128     -4.933035      3.128563
  Mo     -3.561570     -4.526599      4.113678
  N      -2.265390     -5.607422      5.276026
  C      -1.475660     -6.701984      4.727818
  C      -2.322284     -7.286305      3.611344
  H      -1.291876     -7.466387      5.495583
  H      -0.493596     -6.362215      4.355391
  H      -3.152114     -7.843499      4.065795
  H      -1.741528     -7.960622      2.964021
  H      -6.160863     -6.347022      1.840555
  H      -5.630224     -6.947230      3.430354
  H      -3.958377     -6.286246      0.968936
  H      -3.957759     -7.800491      1.896247
  H      -1.477748     -3.682369      1.000207
  H      -3.076586     -4.362785      0.609251
  H      -0.951154     -5.422450      2.532914
  H      -1.626466     -6.247509      1.104542
  C      -3.267482     -2.173780      2.241023
  C      -3.138956     -1.623050      0.941197
  C      -3.376024     -0.294919      0.638738
  C      -3.264619      0.086966     -0.790957
  O      -2.804670     -0.656644     -1.645490
  C      -3.752846      0.617740      1.681593
  C      -3.943757      2.065164      1.517488
  O      -3.696745      2.737953      0.529404
  C      -3.932434      0.099721      2.951446
  C      -3.736138     -1.262564      3.275425
  C      -4.030047     -1.666466      4.596312
  O      -4.031191     -2.887283      4.978635
  C      -6.257249     -4.024691      2.976990
  C      -6.753624     -3.391583      4.136115
  C      -7.810458     -2.488514      4.128969
  C      -8.162440     -1.899228      5.440209
  O      -8.826208     -0.898500      5.636195
  C      -8.465900     -2.190801      2.901079
  C      -9.649179     -1.312039      2.774908
  O     -10.128608     -0.983717      1.699253
  C      -7.984774     -2.803518      1.747108
  C      -6.896361     -3.681006      1.732210
  C      -6.401208     -4.036185      0.398757
  O      -5.341257     -4.586477      0.136812
  C      -2.046559     -5.286698      6.583297
  C      -0.772319     -5.381934      7.175815
  C      -0.534368     -5.019709      8.498426
  C       0.865994     -5.142702      8.977570
  O       1.819092     -5.238324      8.218859
  C      -1.618734     -4.595911      9.325997
  C      -1.476719     -4.145406     10.717743
  O      -0.436607     -3.877338     11.298470
  C      -2.901144     -4.596608      8.781816
  C      -3.142917     -4.917255      7.439329
  C      -4.468259     -5.062993      6.936334
  O      -4.726405     -5.213444      5.709521
  H      -2.866875     -2.247988      0.094902
  H      -3.646065      1.091354     -1.050101
  H      -4.344244      2.552019      2.440069
  H      -4.246871      0.767574      3.754618
  H      -4.318319     -0.909152      5.335478
  H      -6.312457     -3.663399      5.091803
  H      -7.714764     -2.457049      6.298382
  H     -10.098632     -0.970223      3.726190
  H      -8.482875     -2.556641      0.808585
  H      -7.073119     -3.693734     -0.420341
  H       0.085344     -5.715089      6.593785
  H       1.000342     -5.159032     10.074788
  H      -2.457341     -4.039628     11.241462
  H      -3.747862     -4.327755      9.414588
  H      -5.299960     -5.106913      7.656875
  N      -1.761543     -3.405603      4.494337
  N      -0.715056     -2.770445      4.728146
  H       0.095140     -3.210650      5.203128
  H      -0.614333     -1.778092      4.455856
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668087-XMKy/orca E -6368.469873557295
  N      -2.958636     -3.422238      2.497219
  C      -2.363699     -4.201595      1.400784
  C      -1.860522     -5.538933      1.934052
  N      -2.887556     -6.152359      2.828875
  C      -4.025798     -6.680497      1.995891
  C      -5.358166     -6.263125      2.619553
  N      -5.236783     -4.907641      3.162989
  Mo     -3.541355     -4.490077      4.148469
  N      -2.239762     -5.632483      5.333748
  C      -1.458816     -6.717282      4.746881
  C      -2.300135     -7.273394      3.619500
  H      -1.276447     -7.501956      5.496409
  H      -0.472395     -6.373539      4.378845
  H      -3.135000     -7.832290      4.064490
  H      -1.726896     -7.942880      2.956830
  H      -6.158032     -6.331064      1.868880
  H      -5.622287     -6.936284      3.457289
  H      -3.965950     -6.248887      0.991818
  H      -3.952103     -7.774754      1.911482
  H      -1.511465     -3.656513      0.964055
  H      -3.112410     -4.357772      0.605859
  H      -0.942587     -5.385523      2.514903
  H      -1.636419     -6.218818      1.094846
  C      -3.289877     -2.135519      2.234996
  C      -3.188347     -1.597971      0.924486
  C      -3.444250     -0.274133      0.611693
  C      -3.371924      0.095277     -0.827434
  O      -2.926971     -0.661318     -1.689124
  C      -3.808189      0.644732      1.657503
  C      -4.017591      2.088950      1.495908
  O      -3.801686      2.764457      0.493088
  C      -3.958992      0.137488      2.939718
  C      -3.747948     -1.219822      3.278274
  C      -4.028319     -1.600548      4.614412
  O      -4.027927     -2.815097      5.034874
  C      -6.277488     -4.010354      2.992254
  C      -6.802095     -3.337872      4.120572
  C      -7.861876     -2.437157      4.054755
  C      -8.227182     -1.810657      5.346039
  O      -8.902525     -0.802714      5.506426
  C      -8.495612     -2.178678      2.801531
  C      -9.678043     -1.304858      2.621813
  O     -10.137640     -1.014114      1.518262
  C      -7.983122     -2.831727      1.680570
  C      -6.889969     -3.709017      1.722519
  C      -6.364241     -4.102107      0.409982
  O      -5.294179     -4.666579      0.176850
  C      -2.014749     -5.336906      6.638679
  C      -0.734761     -5.475259      7.228807
  C      -0.481538     -5.128175      8.551826
  C       0.919773     -5.296450      9.030649
  O       1.871785     -5.416377      8.263460
  C      -1.552663     -4.674743      9.391037
  C      -1.398294     -4.235534     10.783027
  O      -0.342969     -4.006721     11.370011
  C      -2.838784     -4.629997      8.852247
  C      -3.097977     -4.932340      7.507239
  C      -4.429806     -5.033350      7.016785
  O      -4.706937     -5.176756      5.786442
  H      -2.928529     -2.236818      0.079964
  H      -3.765297      1.098440     -1.090402
  H      -4.403958      2.575479      2.430435
  H      -4.266920      0.816847      3.742599
  H      -4.312616     -0.827719      5.341151
  H      -6.379980     -3.573073      5.095934
  H      -7.783073     -2.343456      6.227857
  H     -10.148298     -0.926226      3.553281
  H      -8.456848     -2.618790      0.716458
  H      -7.021365     -3.777084     -0.434919
  H       0.112042     -5.830944      6.637605
  H       1.058587     -5.321875     10.130679
  H      -2.379548     -4.099414     11.308564
  H      -3.676218     -4.337882      9.495678
  H      -5.259521     -5.061935      7.744131
  N      -1.713628     -3.366858      4.495335
  N      -0.656728     -2.762981      4.728520
  H       0.161827     -3.220500      5.192344
  H      -0.526275     -1.763701      4.467617
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668087-XMKy/orca E -6368.479467563696
  N      -2.941734     -3.393171      2.453294
  C      -2.335776     -4.184391      1.374357
  C      -1.814942     -5.505657      1.925839
  N      -2.836180     -6.131317      2.818480
  C      -3.977268     -6.661857      1.981576
  C      -5.316144     -6.257204      2.594490
  N      -5.228983     -4.896372      3.138574
  Mo     -3.518240     -4.459384      4.142313
  N      -2.227777     -5.645829      5.372089
  C      -1.433622     -6.707522      4.761003
  C      -2.251866     -7.250475      3.613060
  H      -1.251837     -7.507400      5.494999
  H      -0.445306     -6.347749      4.411485
  H      -3.093098     -7.818054      4.035182
  H      -1.669364     -7.910212      2.948251
  H      -6.108314     -6.339679      1.837243
  H      -5.577643     -6.934298      3.429614
  H      -3.911743     -6.227016      0.981116
  H      -3.889677     -7.755554      1.898183
  H      -1.488174     -3.634499      0.932800
  H      -3.076020     -4.363036      0.576744
  H      -0.903039     -5.342567      2.514873
  H      -1.579564     -6.190030      1.092486
  C      -3.285758     -2.114852      2.189393
  C      -3.185415     -1.589580      0.872132
  C      -3.457537     -0.273325      0.544418
  C      -3.394541      0.084908     -0.897836
  O      -2.944560     -0.677848     -1.753153
  C      -3.834379      0.649894      1.580956
  C      -4.061603      2.087806      1.410125
  O      -3.854467      2.757653      0.399186
  C      -3.981093      0.153406      2.869339
  C      -3.756501     -1.196893      3.226531
  C      -4.047152     -1.552354      4.568666
  O      -4.048055     -2.750653      5.034456
  C      -6.277117     -4.012630      2.976395
  C      -6.765779     -3.332620      4.117146
  C      -7.830200     -2.436386      4.081704
  C      -8.140132     -1.804918      5.384104
  O      -8.817090     -0.800009      5.567016
  C      -8.512280     -2.185593      2.852679
  C      -9.701518     -1.316618      2.717741
  O     -10.207937     -1.035811      1.630289
  C      -8.035110     -2.842420      1.718862
  C      -6.934963     -3.715100      1.722803
  C      -6.476509     -4.088488      0.381577
  O      -5.420869     -4.646485      0.070250
  C      -2.022463     -5.367069      6.673583
  C      -0.751589     -5.539606      7.287924
  C      -0.511275     -5.196977      8.610802
  C       0.877312     -5.401190      9.117868
  O       1.838476     -5.548528      8.366412
  C      -1.582439     -4.712903      9.436199
  C      -1.439076     -4.273675     10.825842
  O      -0.384649     -4.075763     11.430032
  C      -2.858298     -4.633129      8.877720
  C      -3.107462     -4.927605      7.528649
  C      -4.436552     -4.995761      7.028617
  O      -4.714441     -5.141320      5.799128
  H      -2.918150     -2.239125      0.038016
  H      -3.796721      1.081978     -1.170692
  H      -4.451276      2.578150      2.341271
  H      -4.300283      0.840432      3.661835
  H      -4.343758     -0.761919      5.271530
  H      -6.304429     -3.557429      5.079061
  H      -7.650284     -2.325677      6.248513
  H     -10.134875     -0.931836      3.664598
  H      -8.540560     -2.635223      0.769262
  H      -7.177717     -3.746770     -0.420209
  H       0.093999     -5.917300      6.708896
  H       0.996697     -5.430835     10.219904
  H      -2.423520     -4.102459     11.334774
  H      -3.696106     -4.318235      9.510576
  H      -5.273417     -5.006117      7.748535
  N      -1.685421     -3.339218      4.496631
  N      -0.619117     -2.776695      4.762292
  H       0.185948     -3.259940      5.230155
  H      -0.444157     -1.776410      4.526126
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668087-XMKy/orca E -6368.486428193656
  N      -2.951599     -3.366926      2.436800
  C      -2.355105     -4.162002      1.361528
  C      -1.809097     -5.466838      1.918856
  N      -2.813415     -6.101592      2.820255
  C      -3.964282     -6.624522      1.989721
  C      -5.298093     -6.234892      2.611611
  N      -5.231154     -4.877912      3.163238
  Mo     -3.497318     -4.429244      4.162783
  N      -2.211452     -5.660393      5.410322
  C      -1.408232     -6.690937      4.762222
  C      -2.222513     -7.221668      3.604595
  H      -1.211144     -7.507746      5.473573
  H      -0.426604     -6.309056      4.419004
  H      -3.061959     -7.801019      4.014101
  H      -1.636909     -7.869553      2.930991
  H      -6.089304     -6.321704      1.853668
  H      -5.553301     -6.920401      3.441626
  H      -3.904815     -6.177967      0.993622
  H      -3.869619     -7.716384      1.895139
  H      -1.520288     -3.607494      0.901277
  H      -3.101588     -4.358625      0.573652
  H      -0.894981     -5.293358      2.501269
  H      -1.573733     -6.153726      1.087117
  C      -3.308152     -2.095433      2.176277
  C      -3.231741     -1.577153      0.852343
  C      -3.524491     -0.268104      0.518987
  C      -3.499267      0.080011     -0.926948
  O      -3.066857     -0.686901     -1.785059
  C      -3.894279      0.658332      1.554491
  C      -4.138870      2.091812      1.379942
  O      -3.956666      2.756561      0.361871
  C      -4.015503      0.168224      2.847641
  C      -3.772916     -1.176581      3.213007
  C      -4.052931     -1.513010      4.561175
  O      -4.051174     -2.692111      5.065251
  C      -6.277920     -4.005581      2.987415
  C      -6.769846     -3.293646      4.107965
  C      -7.831391     -2.396602      4.041540
  C      -8.139119     -1.727122      5.325252
  O      -8.816831     -0.719280      5.479819
  C      -8.507476     -2.176390      2.802737
  C      -9.691884     -1.309246      2.641857
  O     -10.196394     -1.059597      1.546940
  C      -8.024269     -2.863401      1.690208
  C      -6.926218     -3.738942      1.724001
  C      -6.452806     -4.144045      0.399181
  O      -5.401345     -4.722086      0.114533
  C      -2.006958     -5.402713      6.708325
  C      -0.742817     -5.617713      7.332374
  C      -0.498306     -5.282672      8.652694
  C       0.880506     -5.533364      9.168776
  O       1.838719     -5.709051      8.423007
  C      -1.555458     -4.763260      9.476225
  C      -1.403250     -4.324156     10.863050
  O      -0.345909     -4.162789     11.471414
  C      -2.824370     -4.642713      8.911559
  C      -3.078772     -4.926456      7.561216
  C      -4.410845     -4.957389      7.066392
  O      -4.707537     -5.102103      5.844514
  H      -2.974079     -2.233919      0.021680
  H      -3.917047      1.069731     -1.199112
  H      -4.515788      2.585166      2.313666
  H      -4.331434      0.858728      3.637571
  H      -4.350197     -0.706001      5.245764
  H      -6.311442     -3.492311      5.075951
  H      -7.644010     -2.217692      6.203048
  H     -10.124967     -0.894758      3.575226
  H      -8.520178     -2.679436      0.731555
  H      -7.140372     -3.817831     -0.419679
  H       0.091814     -6.021138      6.755847
  H       0.992616     -5.571179     10.270488
  H      -2.381594     -4.113463     11.367133
  H      -3.653436     -4.302272      9.541734
  H      -5.243685     -4.944672      7.791432
  N      -1.665076     -3.332275      4.509941
  N      -0.578305     -2.828988      4.808973
  H       0.202427     -3.356265      5.271858
  H      -0.347882     -1.833138      4.606662
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668087-XMKy/orca E -6368.492717980882
  N      -2.952715     -3.345518      2.408515
  C      -2.358232     -4.141652      1.339110
  C      -1.791330     -5.430509      1.905662
  N      -2.784510     -6.069694      2.812157
  C      -3.940557     -6.590634      1.988362
  C      -5.270953     -6.213856      2.616805
  N      -5.225223     -4.859161      3.169887
  Mo     -3.472601     -4.398715      4.165017
  N      -2.200745     -5.666132      5.434402
  C      -1.382598     -6.662953      4.757888
  C      -2.188777     -7.187688      3.590885
  H      -1.168208     -7.493988      5.447812
  H      -0.409310     -6.255631      4.423393
  H      -3.024873     -7.779932      3.988036
  H      -1.594313     -7.825250      2.915354
  H      -6.061689     -6.313265      1.860619
  H      -5.516963     -6.902845      3.446669
  H      -3.888115     -6.139560      0.994699
  H      -3.839218     -7.681140      1.888222
  H      -1.534127     -3.583249      0.864451
  H      -3.106697     -4.354784      0.557166
  H      -0.877922     -5.243537      2.484625
  H      -1.550124     -6.121521      1.078802
  C      -3.316450     -2.079504      2.145952
  C      -3.249399     -1.565783      0.816855
  C      -3.551913     -0.262186      0.478017
  C      -3.542148      0.080450     -0.970310
  O      -3.109982     -0.683022     -1.827373
  C      -3.922635      0.668288      1.508571
  C      -4.174754      2.099018      1.325044
  O      -4.003640      2.754939      0.301848
  C      -4.033410      0.183752      2.803422
  C      -3.779901     -1.157049      3.176060
  C      -4.056749     -1.475946      4.527591
  O      -4.054215     -2.633515      5.067375
  C      -6.277528     -4.001670      2.993748
  C      -6.763143     -3.276911      4.110475
  C      -7.832671     -2.391359      4.044614
  C      -8.128207     -1.702810      5.321489
  O      -8.819479     -0.706115      5.471173
  C      -8.525687     -2.194419      2.811568
  C      -9.718634     -1.340989      2.655488
  O     -10.242777     -1.113393      1.567111
  C      -8.047822     -2.889683      1.703227
  C      -6.940854     -3.753737      1.734371
  C      -6.470543     -4.159649      0.410082
  O      -5.413624     -4.721506      0.122264
  C      -2.000987     -5.423712      6.731024
  C      -0.749823     -5.679396      7.372436
  C      -0.508435     -5.347455      8.691262
  C       0.855447     -5.644245      9.224419
  O       1.814631     -5.851043      8.492484
  C      -1.553945     -4.789147      9.503934
  C      -1.397408     -4.345577     10.887952
  O      -0.342092     -4.221648     11.504379
  C      -2.810773     -4.629818      8.925143
  C      -3.062230     -4.908956      7.573364
  C      -4.394505     -4.904572      7.076568
  O      -4.706676     -5.052712      5.863042
  H      -2.994306     -2.228127     -0.009047
  H      -3.961817      1.068952     -1.241485
  H      -4.547921      2.598541      2.255728
  H      -4.349533      0.877124      3.589272
  H      -4.356885     -0.650987      5.190849
  H      -6.290766     -3.458378      5.074115
  H      -7.611109     -2.169224      6.198547
  H     -10.139106     -0.913306      3.587975
  H      -8.552757     -2.720122      0.747653
  H      -7.159734     -3.835804     -0.407155
  H       0.075875     -6.111380      6.805468
  H       0.952060     -5.684869     10.327025
  H      -2.369888     -4.093159     11.382122
  H      -3.633961     -4.261123      9.545385
  H      -5.223651     -4.861692      7.805453
  N      -1.661536     -3.338772      4.519238
  N      -0.552836     -2.921507      4.877467
  H       0.174572     -3.512506      5.345822
  H      -0.246429     -1.941708      4.719036
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668087-XMKy/orca E -6368.499623268092
  N      -2.951265     -3.323030      2.384069
  C      -2.356477     -4.116077      1.317617
  C      -1.769686     -5.391226      1.891193
  N      -2.753698     -6.033513      2.802144
  C      -3.913690     -6.553013      1.985108
  C      -5.241877     -6.188514      2.621271
  N      -5.215565     -4.836763      3.176157
  Mo     -3.443582     -4.368448      4.163840
  N      -2.186579     -5.666559      5.450489
  C      -1.357153     -6.633972      4.750781
  C      -2.155257     -7.151014      3.575197
  H      -1.128439     -7.478607      5.419727
  H      -0.390995     -6.205282      4.425536
  H      -2.987937     -7.754732      3.961326
  H      -1.551713     -7.779821      2.899639
  H      -6.032605     -6.301021      1.867188
  H      -5.478069     -6.881060      3.451204
  H      -3.869513     -6.099154      0.993171
  H      -3.807346     -7.642297      1.879679
  H      -1.543064     -3.553016      0.830474
  H      -3.106355     -4.342866      0.541178
  H      -0.856682     -5.190906      2.465886
  H      -1.522500     -6.085411      1.068778
  C      -3.322170     -2.062419      2.117949
  C      -3.266577     -1.552961      0.783550
  C      -3.579208     -0.255210      0.440387
  C      -3.585924      0.080008     -1.011386
  O      -3.165594     -0.685375     -1.867792
  C      -3.949586      0.680715      1.465854
  C      -4.209342      2.109054      1.271389
  O      -4.047486      2.755781      0.243842
  C      -4.048911      0.201953      2.761998
  C      -3.784206     -1.135285      3.139848
  C      -4.055209     -1.439885      4.494915
  O      -4.050935     -2.576107      5.064594
  C      -6.274705     -3.994291      2.997813
  C      -6.755817     -3.257999      4.110945
  C      -7.834227     -2.385446      4.047509
  C      -8.122166     -1.679748      5.317539
  O      -8.824350     -0.693137      5.462836
  C      -8.543440     -2.211841      2.820553
  C      -9.746864     -1.373820      2.668237
  O     -10.290084     -1.168948      1.587165
  C      -8.070484     -2.913793      1.715792
  C      -6.954345     -3.764861      1.743457
  C      -6.486543     -4.174159      0.419874
  O      -5.429883     -4.731577      0.133342
  C      -1.989695     -5.437041      6.747355
  C      -0.752753     -5.728865      7.404838
  C      -0.515182     -5.400183      8.723495
  C       0.832806     -5.740428      9.271823
  O       1.791878     -5.978726      8.553704
  C      -1.549175     -4.806008      9.524724
  C      -1.388535     -4.359016     10.907153
  O      -0.337173     -4.267700     11.530992
  C      -2.792825     -4.611223      8.931762
  C      -3.040264     -4.887532      7.578655
  C      -4.372032     -4.848002      7.079506
  O      -4.701467     -4.999994      5.874660
  H      -3.015113     -2.219973     -0.038685
  H      -4.018316      1.062581     -1.282189
  H      -4.576834      2.615449      2.199593
  H      -4.364256      0.897172      3.545019
  H      -4.357192     -0.597671      5.137394
  H      -6.269873     -3.422865      5.070044
  H      -7.581812     -2.121260      6.192582
  H     -10.157612     -0.936352      3.599982
  H      -8.585807     -2.758959      0.764178
  H      -7.184146     -3.867675     -0.396001
  H       0.064321     -6.187521      6.847875
  H       0.913146     -5.784660     10.375303
  H      -2.354591     -4.067660     11.390828
  H      -3.610499     -4.215805      9.541090
  H      -5.194118     -4.773262      7.814726
  N      -1.677450     -3.358476      4.533164
  N      -0.553834     -3.066720      4.980734
  H       0.082023     -3.745002      5.456365
  H      -0.147996     -2.121313      4.884148
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668087-XMKy/orca E -6368.506245821124
  N      -2.949648     -3.304559      2.364516
  C      -2.353284     -4.092605      1.297312
  C      -1.748506     -5.356550      1.876387
  N      -2.725517     -5.999617      2.792334
  C      -3.887938     -6.519828      1.981346
  C      -5.215718     -6.165032      2.624414
  N      -5.205350     -4.815003      3.180254
  Mo     -3.414448     -4.343031      4.158474
  N      -2.170406     -5.659264      5.456339
  C      -1.331113     -6.604304      4.741609
  C      -2.123609     -7.116627      3.561455
  H      -1.089127     -7.458574      5.393885
  H      -0.371016     -6.158497      4.422141
  H      -2.952304     -7.729299      3.941410
  H      -1.512357     -7.739355      2.887274
  H      -6.006746     -6.291016      1.872879
  H      -5.441716     -6.860051      3.455456
  H      -3.852242     -6.065815      0.989869
  H      -3.778484     -7.608339      1.872576
  H      -1.549985     -3.524785      0.799582
  H      -3.104983     -4.330616      0.526298
  H      -0.835484     -5.142874      2.445966
  H      -1.495932     -6.053746      1.058399
  C      -3.325040     -2.047922      2.092749
  C      -3.276229     -1.542058      0.753564
  C      -3.593831     -0.248562      0.407022
  C      -3.609491      0.079986     -1.048952
  O      -3.185051     -0.681735     -1.902835
  C      -3.964312      0.693915      1.426723
  C      -4.226568      2.121015      1.219948
  O      -4.070204      2.757998      0.187724
  C      -4.057627      0.220958      2.723813
  C      -3.785900     -1.113723      3.105408
  C      -4.051524     -1.407897      4.464441
  O      -4.043911     -2.527225      5.054002
  C      -6.274113     -3.987765      2.999735
  C      -6.752564     -3.245459      4.112173
  C      -7.841197     -2.387294      4.056029
  C      -8.124678     -1.670708      5.321966
  O      -8.842378     -0.697653      5.467856
  C      -8.566408     -2.232930      2.836206
  C      -9.782409     -1.411307      2.689731
  O     -10.342237     -1.223577      1.615769
  C      -8.097430     -2.935985      1.731456
  C      -6.971407     -3.772623      1.751772
  C      -6.506435     -4.180434      0.426199
  O      -5.442479     -4.718360      0.137709
  C      -1.973735     -5.438164      6.755459
  C      -0.749707     -5.757903      7.424707
  C      -0.515238     -5.431849      8.744753
  C       0.818354     -5.808088      9.303957
  O       1.777669     -6.070957      8.596897
  C      -1.539678     -4.808573      9.535369
  C      -1.375539     -4.358731     10.917340
  O      -0.328565     -4.295123     11.548238
  C      -2.771813     -4.585796      8.930878
  C      -3.015493     -4.861686      7.576660
  C      -4.346099     -4.794038      7.075563
  O      -4.690987     -4.950568      5.877196
  H      -3.027326     -2.212353     -0.066216
  H      -4.039973      1.063620     -1.318591
  H      -4.592602      2.634241      2.144582
  H      -4.371802      0.917757      3.504950
  H      -4.353634     -0.551197      5.089657
  H      -6.253421     -3.397318      5.066375
  H      -7.565699     -2.094630      6.193865
  H     -10.184406     -0.967682      3.622306
  H      -8.624227     -2.792274      0.784841
  H      -7.208242     -3.877802     -0.387189
  H       0.060188     -6.238810      6.876578
  H       0.885256     -5.852934     10.408341
  H      -2.336471     -4.037915     11.392038
  H      -3.585213     -4.168575      9.530340
  H      -5.159036     -4.690358      7.818318
  N      -1.716225     -3.384349      4.544415
  N      -0.602265     -3.248692      5.105079
  H      -0.096098     -4.022338      5.581475
  H      -0.091112     -2.358523      5.088113
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668087-XMKy/orca E -6368.509758252661
  N      -2.948814     -3.283217      2.352844
  C      -2.345207     -4.068388      1.284964
  C      -1.728124     -5.322807      1.870269
  N      -2.702186     -5.964948      2.790669
  C      -3.867775     -6.487684      1.985087
  C      -5.194522     -6.140760      2.634360
  N      -5.194198     -4.789681      3.189999
  Mo     -3.384475     -4.313773      4.160483
  N      -2.157857     -5.646769      5.463878
  C      -1.300856     -6.566689      4.735455
  C      -2.092026     -7.081358      3.555070
  H      -1.036255     -7.425770      5.372704
  H      -0.350840     -6.099272      4.414550
  H      -2.914853     -7.702922      3.933469
  H      -1.474707     -7.697491      2.880188
  H      -5.987725     -6.280302      1.887017
  H      -5.408928     -6.836841      3.467942
  H      -3.840147     -6.033054      0.993802
  H      -3.756228     -7.575753      1.872332
  H      -1.549888     -3.495564      0.780424
  H      -3.096821     -4.317878      0.517770
  H      -0.817784     -5.094450      2.438835
  H      -1.466868     -6.024244      1.058718
  C      -3.328958     -2.030348      2.072727
  C      -3.280643     -1.533286      0.728281
  C      -3.602479     -0.244018      0.372724
  C      -3.616186      0.072839     -1.088425
  O      -3.197288     -0.699816     -1.935987
  C      -3.981552      0.706107      1.382840
  C      -4.246825      2.131038      1.162760
  O      -4.086100      2.760932      0.125733
  C      -4.077098      0.242301      2.683215
  C      -3.798125     -1.087745      3.074100
  C      -4.061270     -1.371207      4.437954
  O      -4.040959     -2.481201      5.040832
  C      -6.271724     -3.975339      3.003424
  C      -6.746254     -3.220496      4.110390
  C      -7.847535     -2.378677      4.056873
  C      -8.124617     -1.646994      5.315975
  O      -8.857925     -0.684003      5.458816
  C      -8.590469     -2.251663      2.844078
  C      -9.820775     -1.449421      2.699484
  O     -10.400372     -1.291732      1.630029
  C      -8.124131     -2.962294      1.742646
  C      -6.986292     -3.782863      1.760517
  C      -6.525105     -4.192292      0.433033
  O      -5.459380     -4.727243      0.140859
  C      -1.958989     -5.438315      6.765868
  C      -0.748896     -5.797492      7.440285
  C      -0.513349     -5.485929      8.764912
  C       0.801827     -5.912167      9.330939
  O       1.758014     -6.204736      8.628948
  C      -1.523587     -4.832638      9.550332
  C      -1.353180     -4.389334     10.934322
  O      -0.307821     -4.360565     11.572116
  C      -2.745263     -4.572255      8.939927
  C      -2.989950     -4.839355      7.583256
  C      -4.317939     -4.743301      7.081318
  O      -4.671965     -4.898614      5.883381
  H      -3.029049     -2.208414     -0.087073
  H      -4.065747      1.045907     -1.366611
  H      -4.614600      2.650667      2.083696
  H      -4.395669      0.942780      3.459796
  H      -4.366354     -0.505766      5.050897
  H      -6.233897     -3.353376      5.061115
  H      -7.536905     -2.042729      6.183022
  H     -10.215520     -0.994446      3.630122
  H      -8.663026     -2.836171      0.799817
  H      -7.243549     -3.915289     -0.375703
  H       0.048999     -6.304446      6.896554
  H       0.855909     -5.970925     10.435716
  H      -2.306238     -4.033505     11.401002
  H      -3.551039     -4.134462      9.535730
  H      -5.123418     -4.610105      7.827929
  N      -1.736237     -3.378502      4.553596
  N      -0.650013     -3.361281      5.200273
  H      -0.265647     -4.188709      5.693826
  H      -0.070237     -2.519834      5.243665
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668087-XMKy/orca E -6368.512791160974
  N      -2.953843     -3.264645      2.347867
  C      -2.343524     -4.052729      1.281864
  C      -1.723048     -5.300753      1.873881
  N      -2.696243     -5.939166      2.799679
  C      -3.864972     -6.467830      2.002229
  C      -5.185836     -6.126652      2.661488
  N      -5.186175     -4.771512      3.210057
  Mo     -3.363340     -4.282959      4.172180
  N      -2.156852     -5.635149      5.474873
  C      -1.278773     -6.527523      4.733924
  C      -2.073431     -7.053075      3.558775
  H      -0.984215     -7.385573      5.359214
  H      -0.344032     -6.033080      4.406566
  H      -2.888347     -7.682478      3.941573
  H      -1.453390     -7.663109      2.880585
  H      -5.986124     -6.279065      1.923885
  H      -5.385561     -6.819226      3.501871
  H      -3.847079     -6.013097      1.010507
  H      -3.750436     -7.555624      1.887112
  H      -1.552352     -3.477922      0.773170
  H      -3.094903     -4.311334      0.517432
  H      -0.816609     -5.060009      2.443994
  H      -1.453797     -6.008201      1.070097
  C      -3.337061     -2.014602      2.058065
  C      -3.283876     -1.529939      0.709138
  C      -3.608049     -0.244489      0.340191
  C      -3.613613      0.058065     -1.124766
  O      -3.158956     -0.711248     -1.959929
  C      -3.999976      0.712661      1.338862
  C      -4.266937      2.134803      1.106530
  O      -4.101667      2.757615      0.063379
  C      -4.104712      0.259591      2.643526
  C      -3.819810     -1.064646      3.048206
  C      -4.083888     -1.336881      4.415304
  O      -4.045974     -2.443632      5.027267
  C      -6.268206     -3.964653      3.014279
  C      -6.740658     -3.193470      4.111023
  C      -7.854566     -2.367683      4.052925
  C      -8.126379     -1.618172      5.302241
  O      -8.885125     -0.671716      5.440685
  C      -8.611727     -2.272174      2.845205
  C      -9.854764     -1.489700      2.697687
  O     -10.448958     -1.364196      1.629619
  C      -8.143709     -2.994300      1.751041
  C      -6.994287     -3.799883      1.773088
  C      -6.534910     -4.212235      0.445542
  O      -5.455788     -4.721119      0.146177
  C      -1.955506     -5.444289      6.779965
  C      -0.759196     -5.849473      7.454277
  C      -0.520168     -5.562478      8.784647
  C       0.773797     -6.045537      9.354058
  O       1.726488     -6.358727      8.652923
  C      -1.512211     -4.883220      9.572034
  C      -1.332614     -4.455854     10.959751
  O      -0.288200     -4.472543     11.603485
  C      -2.724419     -4.579879      8.961578
  C      -2.973620     -4.828487      7.601610
  C      -4.297491     -4.701635      7.099672
  O      -4.652760     -4.848205      5.898378
  H      -3.026415     -2.211169     -0.099857
  H      -4.051283      1.033482     -1.414702
  H      -4.646587      2.659201      2.020608
  H      -4.431777      0.965537      3.412708
  H      -4.396711     -0.469479      5.021337
  H      -6.219916     -3.304901      5.060482
  H      -7.518384     -1.987324      6.167801
  H     -10.241443     -1.013370      3.621363
  H      -8.690876     -2.888975      0.809660
  H      -7.257440     -3.938070     -0.361258
  H       0.023608     -6.380092      6.910039
  H       0.818108     -6.121963     10.458448
  H      -2.275344     -4.070691     11.425239
  H      -3.519388     -4.124706      9.560193
  H      -5.099745     -4.543249      7.844666
  N      -1.710766     -3.337143      4.550087
  N      -0.623228     -3.331994      5.202123
  H      -0.276981     -4.147545      5.739365
  H      -0.035532     -2.494846      5.237890
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668087-XMKy/orca E -6368.515220385967
  N      -2.953251     -3.242388      2.350613
  C      -2.333178     -4.031903      1.284736
  C      -1.716084     -5.278615      1.880829
  N      -2.693226     -5.912061      2.809411
  C      -3.861869     -6.443806      2.016305
  C      -5.178209     -6.107286      2.685118
  N      -5.173929     -4.749205      3.228654
  Mo     -3.336706     -4.249811      4.184404
  N      -2.163791     -5.620610      5.476234
  C      -1.269957     -6.497665      4.731402
  C      -2.064226     -7.029180      3.560663
  H      -0.953245     -7.354999      5.345715
  H      -0.348289     -5.982078      4.401206
  H      -2.875342     -7.662193      3.945218
  H      -1.441812     -7.634863      2.880700
  H      -5.987126     -6.269855      1.958973
  H      -5.363449     -6.796466      3.531932
  H      -3.851169     -5.987147      1.025184
  H      -3.745866     -7.531300      1.896420
  H      -1.543475     -3.454559      0.777895
  H      -3.084141     -4.293598      0.521115
  H      -0.814971     -5.027439      2.454950
  H      -1.438968     -5.991605      1.085083
  C      -3.334669     -1.993143      2.046646
  C      -3.271845     -1.520786      0.694024
  C      -3.593373     -0.237532      0.311187
  C      -3.581577      0.051918     -1.156578
  O      -3.141614     -0.740093     -1.981653
  C      -3.999978      0.726887      1.296502
  C      -4.264958      2.146156      1.050143
  O      -4.083306      2.761830      0.002856
  C      -4.119364      0.285150      2.605025
  C      -3.832092     -1.033608      3.023380
  C      -4.099908     -1.299416      4.391560
  O      -4.040712     -2.410815      4.998934
  C      -6.263611     -3.952232      3.024844
  C      -6.736075     -3.169257      4.113002
  C      -7.866984     -2.365345      4.055100
  C      -8.136259     -1.604055      5.296744
  O      -8.917794     -0.673169      5.433820
  C      -8.640844     -2.303714      2.854840
  C      -9.900658     -1.547964      2.707032
  O     -10.515895     -1.466972      1.644062
  C      -8.170187     -3.033903      1.766035
  C      -7.005112     -3.817835      1.787970
  C      -6.551074     -4.231361      0.458840
  O      -5.469345     -4.735422      0.151281
  C      -1.958100     -5.447389      6.788318
  C      -0.773792     -5.890550      7.459914
  C      -0.532997     -5.628976      8.796947
  C       0.739807     -6.162645      9.367727
  O       1.686101     -6.499335      8.665588
  C      -1.508638     -4.931945      9.587864
  C      -1.319645     -4.524108     10.980361
  O      -0.274604     -4.579691     11.624584
  C      -2.711463     -4.588122      8.979417
  C      -2.963777     -4.816508      7.616021
  C      -4.280401     -4.651936      7.111002
  O      -4.626210     -4.786161      5.903018
  H      -3.007700     -2.205932     -0.109709
  H      -4.054523      1.005506     -1.464292
  H      -4.652517      2.677995      1.956980
  H      -4.456774      0.995878      3.366318
  H      -4.427031     -0.438132      4.997350
  H      -6.205925     -3.258214      5.059789
  H      -7.493581     -1.934978      6.153194
  H     -10.284594     -1.058218      3.624872
  H      -8.729339     -2.951545      0.828773
  H      -7.294134     -3.990696     -0.340379
  H      -0.001686     -6.436215      6.916040
  H       0.771455     -6.266798     10.470459
  H      -2.250179     -4.110803     11.446642
  H      -3.495439     -4.116951      9.581243
  H      -5.082436     -4.467574      7.849352
  N      -1.669794     -3.292161      4.551144
  N      -0.579276     -3.299533      5.209046
  H      -0.267469     -4.107640      5.775819
  H       0.011688     -2.463658      5.234922
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668087-XMKy/orca E -6368.517027798225
  N      -2.950543     -3.222783      2.350273
  C      -2.324387     -4.013849      1.285208
  C      -1.709622     -5.260614      1.882610
  N      -2.688991     -5.889882      2.813958
  C      -3.859118     -6.417644      2.023699
  C      -5.170222     -6.084277      2.703732
  N      -5.162592     -4.725631      3.245104
  Mo     -3.304778     -4.221312      4.193685
  N      -2.165991     -5.610103      5.475599
  C      -1.268680     -6.483540      4.728342
  C      -2.061397     -7.013260      3.558760
  H      -0.940933     -7.342379      5.333533
  H      -0.355294     -5.956301      4.397806
  H      -2.873669     -7.644935      3.942514
  H      -1.439576     -7.618030      2.877592
  H      -5.987965     -6.253475      1.989348
  H      -5.341588     -6.771816      3.555311
  H      -3.854448     -5.956087      1.034761
  H      -3.743451     -7.504537      1.896431
  H      -1.535939     -3.434477      0.780218
  H      -3.076282     -4.275756      0.522661
  H      -0.811138     -5.003939      2.458194
  H      -1.430118     -5.977855      1.092021
  C      -3.331115     -1.976009      2.031009
  C      -3.264389     -1.515408      0.674366
  C      -3.587687     -0.236121      0.278790
  C      -3.571379      0.038256     -1.191789
  O      -3.076330     -0.736384     -2.001957
  C      -4.004560      0.735817      1.251609
  C      -4.270739      2.151572      0.990079
  O      -4.082995      2.756379     -0.062708
  C      -4.133089      0.304942      2.563029
  C      -3.840310     -1.008127      2.993256
  C      -4.110284     -1.269113      4.360417
  O      -4.031473     -2.381476      4.963478
  C      -6.258325     -3.938897      3.037124
  C      -6.733983     -3.150029      4.120129
  C      -7.881169     -2.368917      4.065522
  C      -8.152714     -1.603194      5.303062
  O      -8.966805     -0.701386      5.447718
  C      -8.668614     -2.335868      2.872348
  C      -9.944558     -1.608015      2.726965
  O     -10.571530     -1.555509      1.668541
  C      -8.191982     -3.065945      1.785836
  C      -7.011675     -3.827191      1.804387
  C      -6.557715     -4.233617      0.473568
  O      -5.463504     -4.705057      0.157555
  C      -1.955512     -5.449902      6.792650
  C      -0.780775     -5.918677      7.463645
  C      -0.540848     -5.675865      8.805019
  C       0.714117     -6.248587      9.377192
  O       1.659305     -6.591473      8.676827
  C      -1.503138     -4.966090      9.598608
  C      -1.306076     -4.573039     10.994513
  O      -0.262488     -4.660742     11.637439
  C      -2.696490     -4.591170      8.990480
  C      -2.949380     -4.804260      7.624744
  C      -4.258303     -4.600703      7.116266
  O      -4.595657     -4.722955      5.905067
  H      -2.996148     -2.203897     -0.124845
  H      -4.016549      1.001951     -1.508927
  H      -4.671692      2.690457      1.886708
  H      -4.480233      1.019051      3.316916
  H      -4.456767     -0.415275      4.964926
  H      -6.196599     -3.221134      5.063817
  H      -7.490330     -1.909626      6.153591
  H     -10.322181     -1.100735      3.637601
  H      -8.760370     -3.000983      0.852740
  H      -7.307791     -4.002537     -0.321761
  H      -0.014729     -6.474059      6.922729
  H       0.737756     -6.366100     10.478649
  H      -2.226717     -4.143069     11.464782
  H      -3.471089     -4.105273      9.592841
  H      -5.059780     -4.392311      7.848191
  N      -1.634038     -3.266422      4.559479
  N      -0.557701     -3.315476      5.246039
  H      -0.314310     -4.122024      5.847327
  H       0.055679     -2.497638      5.279733
