77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.631098359770
  N      -2.664116     -3.918202      2.773829
  C      -2.195767     -4.670065      1.626386
  C      -2.286690     -6.135896      2.019272
  N      -3.541839     -6.319010      2.783798
  C      -4.637733     -6.677950      1.858328
  C      -5.943118     -6.503252      2.626397
  N      -5.703469     -5.362598      3.473489
  Mo     -4.106702     -4.449932      3.955179
  N      -3.095442     -5.499150      5.174675
  C      -2.586208     -6.848160      4.944662
  C      -3.354288     -7.412535      3.763808
  H      -2.723088     -7.487104      5.821644
  H      -1.504408     -6.778486      4.756261
  H      -4.326763     -7.761219      4.121740
  H      -2.824000     -8.251007      3.301415
  H      -6.783700     -6.353141      1.942101
  H      -6.188823     -7.376636      3.248837
  H      -4.624163     -5.980190      1.015528
  H      -4.514550     -7.701590      1.491274
  H      -1.170442     -4.401703      1.355300
  H      -2.842621     -4.439706      0.765436
  H      -1.434400     -6.388595      2.655609
  H      -2.272959     -6.786183      1.140058
  C      -2.182447     -2.613826      2.886378
  C      -0.831464     -2.370417      3.094928
  C      -0.342260     -1.065028      3.145481
  C       1.044059     -0.764496      3.553148
  O       1.672232      0.205660      3.179440
  C       1.602517     -1.711596      4.592273
  O       0.961184     -2.527748      5.206707
  Cl      3.289272     -1.445390      4.915143
  C      -1.192787      0.011950      2.843194
  C      -2.529757     -0.199411      2.624189
  C      -3.063139     -1.501707      2.700240
  C      -4.451280     -1.772669      2.628441
  O      -4.986458     -2.853055      2.924909
  F      -5.287812     -0.754938      2.347233
  C      -6.745660     -4.601530      3.977228
  C      -6.855185     -4.547119      5.370075
  C      -7.848961     -3.791062      5.997034
  C      -7.962593     -3.699340      7.464848
  O      -9.007126     -3.431333      8.037662
  C      -6.691772     -3.883998      8.243923
  O      -5.564423     -3.863537      7.790479
  Cl     -6.960680     -4.059004      9.944483
  C      -8.799888     -3.131514      5.202635
  C      -8.706553     -3.173781      3.829452
  C      -7.671079     -3.867156      3.184788
  C      -7.581106     -3.696253      1.738621
  O      -8.356470     -3.192526      0.996036
  F      -6.391053     -4.156571      1.213570
  C      -2.610438     -4.989100      6.394944
  C      -1.629115     -4.007868      6.364778
  C      -1.133377     -3.455159      7.545651
  C      -0.262466     -2.256682      7.522351
  O       0.653298     -2.041192      8.288210
  C      -0.729689     -1.220339      6.533385
  O      -1.726069     -1.282154      5.848952
  Cl      0.258070      0.215494      6.526929
  C      -1.536062     -3.976179      8.777835
  C      -2.504077     -4.956912      8.825296
  C      -3.084451     -5.443429      7.648946
  C      -4.254483     -6.308415      7.687039
  O      -4.925220     -6.684635      6.773765
  F      -4.616343     -6.669336      8.943614
  H      -0.158895     -3.206384      3.214351
  H      -0.777004      1.007053      2.825128
  H      -3.194802      0.627260      2.428611
  H      -6.223710     -5.214810      5.945514
  H      -9.593202     -2.586924      5.690122
  H      -9.421206     -2.647183      3.214926
  H      -1.219326     -3.688929      5.416039
  H      -1.107663     -3.577221      9.683606
  H      -2.845922     -5.334145      9.776565
  N      -5.157770     -3.627933      5.615442
  H      -4.788254     -3.519076      6.566380
  H      -6.120319     -3.273002      5.601254
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.686161120148
  N      -2.647860     -3.903923      2.748453
  C      -2.192174     -4.655641      1.592624
  C      -2.278221     -6.122387      1.982204
  N      -3.528434     -6.310581      2.757904
  C      -4.629860     -6.665912      1.835056
  C      -5.928469     -6.496280      2.609902
  N      -5.690210     -5.360279      3.466980
  Mo     -4.086501     -4.447169      3.946338
  N      -3.065387     -5.496074      5.165177
  C      -2.557474     -6.847351      4.921940
  C      -3.333057     -7.407651      3.739286
  H      -2.690079     -7.490770      5.797726
  H      -1.475574     -6.778772      4.726396
  H      -4.304375     -7.757147      4.101347
  H      -2.804625     -8.245555      3.270477
  H      -6.773539     -6.342649      1.930834
  H      -6.168738     -7.375004      3.228415
  H      -4.620029     -5.963137      0.995384
  H      -4.507693     -7.688673      1.461102
  H      -1.168033     -4.386491      1.312238
  H      -2.847332     -4.423224      0.737208
  H      -1.419552     -6.376683      2.610506
  H      -2.272550     -6.771457      1.100169
  C      -2.160524     -2.604444      2.854786
  C      -0.801164     -2.383052      3.034727
  C      -0.289928     -1.088314      3.083123
  C       1.117150     -0.827677      3.456065
  O       1.755991      0.134523      3.078593
  C       1.692313     -1.814643      4.459692
  O       1.052117     -2.634946      5.072626
  Cl      3.397600     -1.596894      4.729051
  C      -1.132950      0.006444      2.811968
  C      -2.482244     -0.185638      2.618944
  C      -3.031751     -1.483059      2.693030
  C      -4.428344     -1.746458      2.640794
  O      -4.968013     -2.827768      2.931093
  F      -5.258337     -0.721985      2.375155
  C      -6.737086     -4.610073      3.979968
  C      -6.858512     -4.583720      5.382852
  C      -7.878229     -3.852901      6.030929
  C      -8.113212     -3.781113      7.504441
  O      -9.220471     -3.493015      7.933535
  C      -7.015932     -4.025684      8.520949
  O      -5.825350     -4.080948      8.341859
  Cl     -7.651457     -4.199047     10.125371
  C      -8.810543     -3.174565      5.222328
  C      -8.698879     -3.184215      3.848070
  C      -7.659163     -3.866050      3.194197
  C      -7.572989     -3.664913      1.747559
  O      -8.358769     -3.145510      1.019818
  F      -6.385346     -4.112925      1.200689
  C      -2.582380     -4.963521      6.391739
  C      -1.601958     -3.970936      6.360144
  C      -1.114324     -3.405229      7.545784
  C      -0.256291     -2.193658      7.544504
  O       0.647820     -1.980730      8.325490
  C      -0.726073     -1.133190      6.569201
  O      -1.714657     -1.190500      5.878171
  Cl      0.246815      0.318648      6.609669
  C      -1.513328     -3.921743      8.780292
  C      -2.478010     -4.903927      8.832481
  C      -3.057580     -5.398829      7.659342
  C      -4.237956     -6.247720      7.732248
  O      -4.937069     -6.619633      6.838155
  F      -4.584141     -6.575527      9.005274
  H      -0.139081     -3.232893      3.132208
  H      -0.702406      0.998186      2.792309
  H      -3.141225      0.653674      2.443118
  H      -6.233466     -5.269518      5.944045
  H      -9.621096     -2.647256      5.706359
  H      -9.411591     -2.645872      3.237249
  H      -1.187208     -3.651857      5.410659
  H      -1.089281     -3.511870      9.686667
  H      -2.824744     -5.272140      9.788267
  N      -5.111474     -3.637848      5.606419
  H      -4.724193     -3.536833      6.544223
  H      -6.065788     -3.274787      5.613301
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.721284984573
  N      -2.634166     -3.893634      2.732919
  C      -2.189112     -4.659239      1.575843
  C      -2.279982     -6.122974      1.970833
  N      -3.531895     -6.309308      2.754846
  C      -4.640885     -6.663315      1.835769
  C      -5.933832     -6.488635      2.612850
  N      -5.702820     -5.348176      3.472624
  Mo     -4.080366     -4.435245      3.947526
  N      -3.050531     -5.489998      5.179609
  C      -2.548527     -6.844990      4.923058
  C      -3.332053     -7.403444      3.744191
  H      -2.681465     -7.490608      5.800256
  H      -1.465083     -6.783895      4.720979
  H      -4.304867     -7.748495      4.109741
  H      -2.807539     -8.245767      3.273193
  H      -6.780915     -6.334012      1.934267
  H      -6.173782     -7.367455      3.234240
  H      -4.630680     -5.961483      0.993483
  H      -4.520465     -7.689167      1.462280
  H      -1.162463     -4.396164      1.288792
  H      -2.846952     -4.428443      0.719666
  H      -1.419590     -6.378541      2.598635
  H      -2.280590     -6.778594      1.090349
  C      -2.140998     -2.594310      2.835351
  C      -0.774429     -2.391829      3.001178
  C      -0.244030     -1.104945      3.056098
  C       1.177090     -0.881729      3.415968
  O       1.832042      0.071269      3.043676
  C       1.752658     -1.907880      4.402383
  O       1.097232     -2.724748      5.005655
  Cl      3.471676     -1.739879      4.646337
  C      -1.073682      0.008040      2.808233
  C      -2.432008     -0.166672      2.628417
  C      -2.996965     -1.459142      2.694009
  C      -4.403549     -1.706690      2.652106
  O      -4.954456     -2.782285      2.935705
  F      -5.214677     -0.671695      2.389418
  C      -6.767585     -4.609264      3.978416
  C      -6.899484     -4.587197      5.387155
  C      -7.940474     -3.869593      6.027038
  C      -8.181366     -3.816161      7.494568
  O      -9.287448     -3.535776      7.935556
  C      -7.055653     -4.074463      8.493366
  O      -5.874050     -4.121285      8.264950
  Cl     -7.644723     -4.281379     10.122504
  C      -8.875083     -3.193860      5.214571
  C      -8.752376     -3.199887      3.840805
  C      -7.698783     -3.875571      3.190126
  C      -7.632042     -3.670614      1.736416
  O      -8.443044     -3.156550      1.025557
  F      -6.454015     -4.114592      1.157639
  C      -2.567490     -4.952415      6.408950
  C      -1.609415     -3.931371      6.379457
  C      -1.132293     -3.360095      7.569687
  C      -0.307841     -2.121303      7.583564
  O       0.592214     -1.902447      8.367629
  C      -0.804313     -1.034977      6.625648
  O      -1.790216     -1.101198      5.937807
  Cl      0.150507      0.438036      6.695450
  C      -1.508759     -3.896444      8.804702
  C      -2.448225     -4.908546      8.854746
  C      -3.024778     -5.411862      7.680480
  C      -4.181284     -6.305477      7.776629
  O      -4.889866     -6.710525      6.897388
  F      -4.475882     -6.651409      9.062020
  H      -0.123685     -3.256217      3.085352
  H      -0.628836      0.998768      2.795619
  H      -3.084836      0.686712      2.469802
  H      -6.280569     -5.275622      5.952608
  H      -9.698290     -2.674113      5.695451
  H      -9.469673     -2.666351      3.223683
  H      -1.204195     -3.587639      5.428646
  H      -1.089679     -3.479050      9.715942
  H      -2.779322     -5.294975      9.813450
  N      -5.059822     -3.586877      5.591357
  H      -4.655312     -3.477380      6.524111
  H      -5.993829     -3.193858      5.607866
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.746627951487
  N      -2.623731     -3.882707      2.722389
  C      -2.185698     -4.667331      1.569619
  C      -2.283683     -6.128909      1.971862
  N      -3.540977     -6.316350      2.759816
  C      -4.655788     -6.671155      1.843959
  C      -5.945090     -6.491410      2.620759
  N      -5.726412     -5.343919      3.481716
  Mo     -4.083907     -4.429247      3.950843
  N      -3.044028     -5.492467      5.201960
  C      -2.554665     -6.852093      4.932819
  C      -3.341649     -7.406767      3.758125
  H      -2.690040     -7.498142      5.811392
  H      -1.470406     -6.802169      4.723813
  H      -4.318160     -7.745234      4.122665
  H      -2.820668     -8.254196      3.287954
  H      -6.792864     -6.338107      1.941128
  H      -6.184536     -7.369136      3.246209
  H      -4.643500     -5.972072      0.997926
  H      -4.535280     -7.700117      1.473210
  H      -1.156555     -4.409864      1.278675
  H      -2.843400     -4.441836      0.710365
  H      -1.424686     -6.385079      2.603140
  H      -2.287103     -6.791701      1.094287
  C      -2.134139     -2.575964      2.824297
  C      -0.764241     -2.364509      2.999770
  C      -0.241117     -1.071056      3.062428
  C       1.178428     -0.835645      3.440268
  O       1.828267      0.118729      3.067360
  C       1.763840     -1.846297      4.460225
  O       1.106559     -2.650701      5.074172
  Cl      3.482518     -1.652358      4.716446
  C      -1.070979      0.040894      2.809719
  C      -2.429551     -0.142519      2.624286
  C      -2.987319     -1.437282      2.686304
  C      -4.401011     -1.679342      2.643806
  O      -4.956532     -2.747005      2.926436
  F      -5.195770     -0.640253      2.369726
  C      -6.808761     -4.616020      3.977655
  C      -6.952127     -4.590967      5.389167
  C      -8.011872     -3.885528      6.012905
  C      -8.275729     -3.840574      7.473870
  O      -9.385875     -3.569753      7.908214
  C      -7.142951     -4.099895      8.483072
  O      -5.966498     -4.128572      8.238423
  Cl     -7.730670     -4.324827     10.121403
  C      -8.947943     -3.216248      5.191602
  C      -8.810600     -3.223033      3.820062
  C      -7.741632     -3.895427      3.182771
  C      -7.676374     -3.694043      1.724101
  O      -8.498840     -3.185970      1.017173
  F      -6.495508     -4.131390      1.140538
  C      -2.550632     -4.961315      6.427102
  C      -1.578869     -3.954340      6.383358
  C      -1.079232     -3.386529      7.565196
  C      -0.220302     -2.168925      7.559034
  O       0.692594     -1.973843      8.332989
  C      -0.677778     -1.063578      6.579660
  O      -1.662709     -1.109436      5.897242
  Cl      0.355720      0.366468      6.617005
  C      -1.455159     -3.907312      8.809476
  C      -2.412204     -4.909863      8.871844
  C      -3.004549     -5.415323      7.702572
  C      -4.170663     -6.308658      7.818209
  O      -4.892976     -6.723981      6.950303
  F      -4.442305     -6.646388      9.114629
  H      -0.111331     -3.229365      3.090031
  H      -0.631170      1.037505      2.804664
  H      -3.088008      0.711036      2.467852
  H      -6.336605     -5.275490      5.963373
  H      -9.783915     -2.702848      5.664515
  H      -9.527688     -2.696277      3.191935
  H      -1.173418     -3.621696      5.425686
  H      -1.019756     -3.491225      9.717764
  H      -2.740718     -5.288529      9.837499
  N      -5.015383     -3.540875      5.559712
  H      -4.593788     -3.418735      6.483481
  H      -5.934377     -3.121817      5.581237
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.764894345820
  N      -2.605185     -3.871035      2.701881
  C      -2.184738     -4.672399      1.552731
  C      -2.285848     -6.129363      1.964452
  N      -3.540120     -6.315010      2.762466
  C      -4.665010     -6.668663      1.856591
  C      -5.948645     -6.482371      2.638385
  N      -5.738060     -5.328972      3.499573
  Mo     -4.071592     -4.417018      3.954217
  N      -3.019883     -5.485559      5.221179
  C      -2.537858     -6.845327      4.937892
  C      -3.333177     -7.398277      3.769234
  H      -2.673485     -7.493063      5.816098
  H      -1.453975     -6.803246      4.722257
  H      -4.310602     -7.731015      4.137661
  H      -2.817788     -8.249836      3.298526
  H      -6.799238     -6.329993      1.961590
  H      -6.185873     -7.358255      3.268164
  H      -4.653091     -5.972559      1.007458
  H      -4.547614     -7.699650      1.488080
  H      -1.155536     -4.422863      1.251777
  H      -2.846671     -4.450850      0.695357
  H      -1.425254     -6.385894      2.594079
  H      -2.297847     -6.799579      1.091790
  C      -2.110770     -2.569205      2.797117
  C      -0.734642     -2.374321      2.949831
  C      -0.196503     -1.089721      3.020410
  C       1.235425     -0.893718      3.374290
  O       1.903191      0.050920      3.015369
  C       1.817384     -1.961992      4.353653
  O       1.143848     -2.769768      4.942333
  Cl      3.549170     -1.830340      4.572470
  C      -1.013130      0.038447      2.804908
  C      -2.378236     -0.129649      2.638980
  C      -2.948670     -1.418479      2.686890
  C      -4.373329     -1.638385      2.655473
  O      -4.943653     -2.695404      2.929363
  F      -5.143221     -0.582754      2.383854
  C      -6.832619     -4.611473      3.992370
  C      -6.975384     -4.585553      5.400846
  C      -8.036230     -3.893046      6.016253
  C      -8.289667     -3.869266      7.476584
  O      -9.385854     -3.604355      7.940120
  C      -7.119947     -4.157124      8.449357
  O      -5.958900     -4.182915      8.145593
  Cl     -7.653924     -4.420215     10.108285
  C      -8.979694     -3.222707      5.201850
  C      -8.842405     -3.228947      3.831175
  C      -7.768476     -3.900865      3.198473
  C      -7.707849     -3.705828      1.736738
  O      -8.536233     -3.202959      1.033813
  F      -6.528196     -4.144684      1.152787
  C      -2.538636     -4.949219      6.444283
  C      -1.599488     -3.910586      6.417709
  C      -1.137030     -3.336132      7.610789
  C      -0.325833     -2.085944      7.627296
  O       0.568913     -1.867071      8.413412
  C      -0.818886     -0.970893      6.656750
  O      -1.795458     -1.044280      5.969795
  Cl      0.171680      0.496031      6.734761
  C      -1.508154     -3.879567      8.847651
  C      -2.433587     -4.915405      8.888950
  C      -2.994970     -5.427538      7.706604
  C      -4.136771     -6.362134      7.794777
  O      -4.832659     -6.791082      6.912996
  F      -4.410169     -6.723635      9.086123
  H      -0.092512     -3.250217      3.020826
  H      -0.562625      1.031009      2.810184
  H      -3.029624      0.734550      2.508193
  H      -6.357090     -5.265600      5.977792
  H      -9.817976     -2.713588      5.677152
  H      -9.560430     -2.705383      3.200418
  H      -1.193657     -3.549652      5.468688
  H      -1.100594     -3.454872      9.765705
  H      -2.763570     -5.311946      9.847506
  N      -4.944344     -3.497732      5.525544
  H      -4.500797     -3.367619      6.437695
  H      -5.854602     -3.053299      5.554977
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.778652808435
  N      -2.598054     -3.856459      2.694970
  C      -2.184588     -4.671886      1.554109
  C      -2.290389     -6.126438      1.969848
  N      -3.545464     -6.315679      2.766543
  C      -4.674628     -6.665870      1.866029
  C      -5.956239     -6.477131      2.648761
  N      -5.759378     -5.319767      3.512119
  Mo     -4.073752     -4.410808      3.958642
  N      -3.015339     -5.485055      5.237591
  C      -2.539982     -6.843507      4.941960
  C      -3.338292     -7.394136      3.777318
  H      -2.675335     -7.494146      5.818124
  H      -1.456643     -6.807708      4.721875
  H      -4.317965     -7.722272      4.144345
  H      -2.826512     -8.248674      3.307344
  H      -6.807007     -6.327250      1.971775
  H      -6.192129     -7.352543      3.279892
  H      -4.659905     -5.971124      1.015658
  H      -4.558806     -7.697338      1.497563
  H      -1.153977     -4.428954      1.250991
  H      -2.844032     -4.453141      0.694142
  H      -1.433555     -6.384675      2.604047
  H      -2.301673     -6.800396      1.099854
  C      -2.102559     -2.557324      2.782630
  C      -0.723831     -2.363585      2.938917
  C      -0.184454     -1.079895      3.016615
  C       1.247435     -0.881185      3.377502
  O       1.916593      0.058810      3.012083
  C       1.831795     -1.931280      4.387396
  O       1.158659     -2.716503      5.002616
  Cl      3.564112     -1.783749      4.602919
  C      -0.996672      0.051098      2.803086
  C      -2.362230     -0.115603      2.638350
  C      -2.934170     -1.402504      2.681350
  C      -4.364706     -1.609342      2.653096
  O      -4.946595     -2.657951      2.923157
  F      -5.117270     -0.544150      2.366060
  C      -6.873234     -4.619228      3.996702
  C      -7.026114     -4.592485      5.401921
  C      -8.094703     -3.914500      6.004909
  C      -8.356383     -3.903553      7.466038
  O      -9.450373     -3.649496      7.933491
  C      -7.172937     -4.189198      8.435054
  O      -6.016400     -4.190144      8.120033
  Cl     -7.699454     -4.472248     10.096756
  C      -9.040453     -3.249330      5.189614
  C      -8.893936     -3.254767      3.819697
  C      -7.810677     -3.919848      3.196151
  C      -7.749210     -3.728390      1.731552
  O      -8.580851     -3.233003      1.029326
  F      -6.568178     -4.160816      1.150124
  C      -2.531862     -4.948569      6.456368
  C      -1.589370     -3.914477      6.423171
  C      -1.114844     -3.344098      7.613527
  C      -0.277371     -2.111741      7.622539
  O       0.627548     -1.908928      8.400174
  C      -0.743457     -0.990010      6.634971
  O      -1.723274     -1.047432      5.952341
  Cl      0.308711      0.439264      6.680186
  C      -1.486607     -3.878606      8.853766
  C      -2.417821     -4.908282      8.900769
  C      -2.983189     -5.423176      7.722009
  C      -4.121870     -6.362203      7.820982
  O      -4.820347     -6.800626      6.949150
  F      -4.376788     -6.721739      9.117148
  H      -0.085960     -3.242006      3.013005
  H      -0.546448      1.043533      2.816115
  H      -3.012089      0.750831      2.515653
  H      -6.403725     -5.263521      5.985068
  H      -9.884709     -2.746559      5.660992
  H      -9.610163     -2.736444      3.182683
  H      -1.185077     -3.560466      5.471630
  H      -1.072362     -3.455543      9.769392
  H      -2.746209     -5.299927      9.862015
  N      -4.895436     -3.462149      5.486645
  H      -4.434309     -3.325137      6.389482
  H      -5.797009     -2.993767      5.516773
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.788163233383
  N      -2.587707     -3.843266      2.688152
  C      -2.179482     -4.673704      1.557210
  C      -2.288066     -6.125803      1.978526
  N      -3.543052     -6.318061      2.773029
  C      -4.678248     -6.663377      1.880512
  C      -5.957539     -6.469041      2.665571
  N      -5.771440     -5.306510      3.528063
  Mo     -4.067366     -4.404725      3.961192
  N      -3.007748     -5.482182      5.249532
  C      -2.535051     -6.837844      4.948006
  C      -3.335653     -7.389957      3.788628
  H      -2.669396     -7.490334      5.823152
  H      -1.452141     -6.806220      4.725768
  H      -4.317057     -7.713303      4.155495
  H      -2.827776     -8.249271      3.322763
  H      -6.808898     -6.324179      1.988583
  H      -6.192287     -7.342734      3.299577
  H      -4.660911     -5.971458      1.027791
  H      -4.568057     -7.695864      1.512609
  H      -1.147862     -4.437905      1.251029
  H      -2.836016     -4.459226      0.693966
  H      -1.435114     -6.383853      2.617994
  H      -2.295578     -6.803848      1.111511
  C      -2.089059     -2.545683      2.765519
  C      -0.708173     -2.348192      2.919663
  C      -0.172469     -1.063720      3.007171
  C       1.257680     -0.861291      3.369606
  O       1.926678      0.080964      3.010565
  C       1.844003     -1.917686      4.375655
  O       1.172323     -2.706872      4.985645
  Cl      3.579905     -1.779023      4.573870
  C      -0.985767      0.068641      2.808840
  C      -2.350021     -0.100085      2.646645
  C      -2.919132     -1.388261      2.676587
  C      -4.351347     -1.585345      2.645352
  O      -4.944645     -2.626064      2.911180
  F      -5.090451     -0.512693      2.341010
  C      -6.904649     -4.625345      4.005983
  C      -7.067778     -4.597417      5.407219
  C      -8.143926     -3.932138      6.000416
  C      -8.407506     -3.932493      7.463960
  O      -9.498819     -3.690063      7.938521
  C      -7.208007     -4.213420      8.422376
  O      -6.054779     -4.189057      8.096418
  Cl     -7.720964     -4.525406     10.083692
  C      -9.091834     -3.274383      5.185079
  C      -8.936147     -3.279945      3.815052
  C      -7.844596     -3.935835      3.199035
  C      -7.777791     -3.745530      1.733168
  O      -8.609069     -3.255847      1.027916
  F      -6.589287     -4.163563      1.162083
  C      -2.530249     -4.952367      6.469372
  C      -1.588744     -3.919074      6.436255
  C      -1.110662     -3.351367      7.625127
  C      -0.251907     -2.134621      7.625083
  O       0.659594     -1.940589      8.396511
  C      -0.698981     -1.015585      6.622276
  O      -1.686379     -1.059605      5.949513
  Cl      0.396403      0.382194      6.633503
  C      -1.488714     -3.879867      8.866018
  C      -2.424220     -4.905790      8.913159
  C      -2.985288     -5.424495      7.734132
  C      -4.122727     -6.366241      7.827073
  O      -4.817849     -6.803321      6.953235
  F      -4.382641     -6.725677      9.122965
  H      -0.069466     -3.226275      2.995263
  H      -0.539201      1.061962      2.835072
  H      -3.001454      0.766510      2.538011
  H      -6.433758     -5.253244      5.996153
  H      -9.940840     -2.776628      5.652546
  H      -9.650126     -2.765740      3.172584
  H      -1.185275     -3.569256      5.483897
  H      -1.075344     -3.456804      9.781561
  H      -2.757452     -5.291718      9.874610
  N      -4.840949     -3.420563      5.451422
  H      -4.365468     -3.278142      6.346743
  H      -5.734706     -2.932188      5.478226
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.794917502375
  N      -2.580523     -3.831004      2.678403
  C      -2.175284     -4.673956      1.556244
  C      -2.285110     -6.123826      1.981916
  N      -3.539079     -6.319641      2.773907
  C      -4.681480     -6.656905      1.889852
  C      -5.957368     -6.457257      2.679397
  N      -5.778757     -5.290687      3.541373
  Mo     -4.058215     -4.399663      3.959110
  N      -3.000919     -5.477586      5.252573
  C      -2.526424     -6.830493      4.947836
  C      -3.330761     -7.386053      3.793369
  H      -2.656978     -7.485223      5.822229
  H      -1.443866     -6.799820      4.723735
  H      -4.312856     -7.705118      4.162314
  H      -2.827404     -8.250563      3.331643
  H      -6.810200     -6.318021      2.003020
  H      -6.190362     -7.330035      3.315468
  H      -4.662361     -5.966426      1.035821
  H      -4.580429     -7.689909      1.519977
  H      -1.142713     -4.445041      1.247283
  H      -2.828425     -4.462769      0.689615
  H      -1.435466     -6.380853      2.626185
  H      -2.286520     -6.804563      1.116744
  C      -2.075754     -2.537872      2.744733
  C      -0.692878     -2.345257      2.892483
  C      -0.153084     -1.064492      2.993363
  C       1.279059     -0.868139      3.349768
  O       1.950824      0.072101      2.990092
  C       1.866560     -1.928116      4.352133
  O       1.195725     -2.701623      4.982701
  Cl      3.605017     -1.795103      4.535121
  C      -0.964350      0.073505      2.816689
  C      -2.329315     -0.089549      2.659764
  C      -2.902179     -1.377003      2.672623
  C      -4.335514     -1.563977      2.636565
  O      -4.942087     -2.597392      2.896135
  F      -5.062286     -0.484233      2.316090
  C      -6.929895     -4.631865      4.016608
  C      -7.101927     -4.607247      5.414064
  C      -8.185475     -3.954942      6.003437
  C      -8.444208     -3.966671      7.470373
  O      -9.533415     -3.737254      7.953094
  C      -7.230008     -4.237603      8.417924
  O      -6.078881     -4.181111      8.087847
  Cl     -7.729349     -4.580734     10.076121
  C      -9.136371     -3.304725      5.189592
  C      -8.973546     -3.308084      3.818621
  C      -7.874659     -3.951187      3.205568
  C      -7.805419     -3.759825      1.738880
  O      -8.640844     -3.281131      1.031288
  F      -6.613846     -4.169822      1.173459
  C      -2.532937     -4.950598      6.476557
  C      -1.596199     -3.912187      6.447362
  C      -1.120518     -3.345225      7.637526
  C      -0.247479     -2.138862      7.635917
  O       0.667575     -1.953414      8.405041
  C      -0.681604     -1.018671      6.628913
  O      -1.678195     -1.045304      5.968199
  Cl      0.444198      0.354098      6.616733
  C      -1.504887     -3.872596      8.876788
  C      -2.440590     -4.898073      8.920655
  C      -2.993286     -5.420869      7.740008
  C      -4.128091     -6.365132      7.824933
  O      -4.817025     -6.801793      6.946348
  F      -4.391601     -6.730923      9.118750
  H      -0.057913     -3.226094      2.963295
  H      -0.515913      1.065176      2.858095
  H      -2.978636      0.780283      2.568975
  H      -6.450496     -5.244169      6.005286
  H      -9.989645     -2.812417      5.654634
  H      -9.687329     -2.797009      3.173480
  H      -1.194256     -3.563250      5.494336
  H      -1.097203     -3.448321      9.794092
  H      -2.780834     -5.279798      9.881237
  N      -4.789629     -3.377739      5.424684
  H      -4.304657     -3.234634      6.315044
  H      -5.677719     -2.874623      5.447161
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.799950008177
  N      -2.575014     -3.818821      2.670812
  C      -2.168126     -4.673633      1.557732
  C      -2.278010     -6.121258      1.988780
  N      -3.531956     -6.320584      2.776909
  C      -4.680491     -6.650326      1.900222
  C      -5.952947     -6.445759      2.693971
  N      -5.780951     -5.273550      3.552970
  Mo     -4.047521     -4.394044      3.955834
  N      -2.996520     -5.469350      5.253746
  C      -2.517214     -6.820206      4.950451
  C      -3.323929     -7.381473      3.800720
  H      -2.642832     -7.475735      5.825313
  H      -1.434968     -6.788020      4.725355
  H      -4.306393     -7.696330      4.172399
  H      -2.824422     -8.251452      3.344600
  H      -6.807048     -6.315000      2.017573
  H      -6.183384     -7.316942      3.333416
  H      -4.660038     -5.961640      1.044562
  H      -4.589304     -7.683988      1.528632
  H      -1.134563     -4.450133      1.247510
  H      -2.816807     -4.466793      0.686724
  H      -1.431627     -6.374825      2.638754
  H      -2.270224     -6.804984      1.125653
  C      -2.065050     -2.528246      2.726179
  C      -0.680584     -2.339231      2.868018
  C      -0.138257     -1.061452      2.981645
  C       1.296127     -0.871950      3.330502
  O       1.968332      0.070000      2.975770
  C       1.886321     -1.942240      4.318188
  O       1.219142     -2.723595      4.942790
  Cl      3.632213     -1.847786      4.455762
  C      -0.949587      0.080696      2.827884
  C      -2.314808     -0.078209      2.673710
  C      -2.889886     -1.365622      2.668414
  C      -4.322991     -1.546824      2.622172
  O      -4.941140     -2.573896      2.875458
  F      -5.039282     -0.462388      2.284856
  C      -6.948712     -4.637832      4.026322
  C      -7.130361     -4.619533      5.420545
  C      -8.223914     -3.982001      6.007757
  C      -8.478484     -4.005871      7.476349
  O      -9.568302     -3.793919      7.964542
  C      -7.253618     -4.261058      8.416466
  O      -6.104349     -4.165886      8.087637
  Cl     -7.741063     -4.649350     10.067010
  C      -9.178369     -3.341705      5.194039
  C      -9.007014     -3.339498      3.822602
  C      -7.898852     -3.965376      3.211548
  C      -7.827119     -3.766727      1.745079
  O      -8.664900     -3.289926      1.038772
  F      -6.625219     -4.146705      1.184547
  C      -2.540113     -4.945107      6.483697
  C      -1.606570     -3.902967      6.460040
  C      -1.133557     -3.337587      7.651872
  C      -0.243412     -2.143560      7.650075
  O       0.672013     -1.968980      8.421361
  C      -0.654677     -1.024773      6.634346
  O      -1.656665     -1.033377      5.980787
  Cl      0.503881      0.318905      6.597121
  C      -1.527292     -3.863185      8.888854
  C      -2.464015     -4.887814      8.927981
  C      -3.007003     -5.414802      7.744952
  C      -4.138160     -6.362835      7.822273
  O      -4.823937     -6.796206      6.939187
  F      -4.408815     -6.730801      9.114131
  H      -0.047364     -3.221950      2.935663
  H      -0.500068      1.071073      2.884997
  H      -2.963332      0.793699      2.599329
  H      -6.459015     -5.234051      6.013751
  H     -10.038091     -2.857515      5.655760
  H      -9.721826     -2.831640      3.175754
  H      -1.206417     -3.554710      5.506306
  H      -1.125683     -3.438415      9.808656
  H      -2.812667     -5.265889      9.887087
  N      -4.744283     -3.329763      5.404237
  H      -4.255330     -3.186822      6.292481
  H      -5.628062     -2.816856      5.419296
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.803644379305
  N      -2.571960     -3.809209      2.661856
  C      -2.163476     -4.673700      1.555850
  C      -2.274680     -6.119000      1.991928
  N      -3.528459     -6.319288      2.777260
  C      -4.683401     -6.638210      1.906719
  C      -5.951324     -6.428087      2.705694
  N      -5.780794     -5.252377      3.562775
  Mo     -4.035895     -4.387406      3.950456
  N      -2.994258     -5.460419      5.249896
  C      -2.511397     -6.810832      4.949687
  C      -3.322116     -7.376369      3.804462
  H      -2.631647     -7.466103      5.825740
  H      -1.429683     -6.777124      4.722669
  H      -4.304812     -7.685453      4.180310
  H      -2.828200     -8.252080      3.352905
  H      -6.807291     -6.302585      2.029922
  H      -6.180450     -7.298189      3.347253
  H      -4.661004     -5.949416      1.050989
  H      -4.604736     -7.671857      1.531305
  H      -1.128986     -4.455626      1.244686
  H      -2.808133     -4.469493      0.681284
  H      -1.430737     -6.369534      2.646279
  H      -2.259104     -6.805231      1.130601
  C      -2.054483     -2.521572      2.708309
  C      -0.668062     -2.340844      2.842882
  C      -0.119091     -1.067578      2.968108
  C       1.319261     -0.888858      3.306115
  O       1.994535      0.049687      2.947215
  C       1.911765     -1.967590      4.279784
  O       1.244895     -2.719617      4.939480
  Cl      3.658724     -1.871917      4.413195
  C      -0.927585      0.080013      2.836812
  C      -2.293849     -0.070849      2.686990
  C      -2.875031     -1.356050      2.664571
  C      -4.308490     -1.530050      2.606940
  O      -4.939118     -2.550196      2.853238
  F      -5.012372     -0.439594      2.255727
  C      -6.960982     -4.638726      4.038099
  C      -7.149201     -4.628340      5.429635
  C      -8.251574     -4.004974      6.017271
  C      -8.500755     -4.040967      7.486367
  O      -9.591271     -3.844810      7.979802
  C      -7.269329     -4.287136      8.419910
  O      -6.122346     -4.153929      8.095443
  Cl     -7.746392     -4.723293     10.060761
  C      -9.209701     -3.373352      5.203728
  C      -9.033157     -3.366019      3.831661
  C      -7.917523     -3.976564      3.221133
  C      -7.847301     -3.781519      1.753620
  O      -8.696817     -3.330746      1.043864
  F      -6.653905     -4.179877      1.190604
  C      -2.548677     -4.937814      6.485723
  C      -1.618753     -3.891794      6.468413
  C      -1.150711     -3.327433      7.662540
  C      -0.247817     -2.142530      7.664054
  O       0.664487     -1.978206      8.441529
  C      -0.640359     -1.020900      6.647048
  O      -1.648955     -1.009515      6.003217
  Cl      0.539930      0.302523      6.599880
  C      -1.552944     -3.853274      8.896653
  C      -2.489571     -4.878099      8.929800
  C      -3.022725     -5.407949      7.743615
  C      -4.150407     -6.359763      7.812837
  O      -4.828467     -6.794059      6.923780
  F      -4.421727     -6.740097      9.100779
  H      -0.038898     -3.227027      2.904773
  H      -0.473685      1.067547      2.907774
  H      -2.939128      0.804638      2.627920
  H      -6.457646     -5.219579      6.023877
  H     -10.075547     -2.897504      5.662827
  H      -9.751532     -2.863230      3.184586
  H      -1.220950     -3.542600      5.514147
  H      -1.158466     -3.428022      9.819395
  H      -2.846744     -5.253934      9.886683
  N      -4.698196     -3.279364      5.386425
  H      -4.207639     -3.138199      6.273705
  H      -5.577652     -2.757864      5.393427
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.806426220406
  N      -2.570587     -3.802881      2.654980
  C      -2.155914     -4.676601      1.556743
  C      -2.267284     -6.119267      2.000162
  N      -3.522620     -6.320315      2.781522
  C      -4.681359     -6.632909      1.915041
  C      -5.945579     -6.418715      2.717689
  N      -5.778167     -5.235405      3.567872
  Mo     -4.025548     -4.382609      3.944639
  N      -2.995001     -5.450293      5.248389
  C      -2.506559     -6.800949      4.954383
  C      -3.318709     -7.372910      3.813342
  H      -2.620816     -7.453864      5.833040
  H      -1.425363     -6.763438      4.725487
  H      -4.301715     -7.676713      4.192656
  H      -2.828475     -8.253740      3.367370
  H      -6.803020     -6.303476      2.042101
  H      -6.171194     -7.285671      3.365000
  H      -4.657968     -5.945352      1.058154
  H      -4.611822     -7.667067      1.538187
  H      -1.120370     -4.461358      1.246967
  H      -2.795739     -4.477164      0.677542
  H      -1.425924     -6.363567      2.660305
  H      -2.241973     -6.809813      1.142169
  C      -2.049092     -2.515574      2.694292
  C      -0.661445     -2.339777      2.825366
  C      -0.109227     -1.068758      2.959854
  C       1.332875     -0.896409      3.287667
  O       2.005194      0.045273      2.930968
  C       1.931362     -1.978870      4.251348
  O       1.269601     -2.740224      4.905204
  Cl      3.685145     -1.931841      4.323677
  C      -0.917126      0.081414      2.846096
  C      -2.283768     -0.065196      2.696208
  C      -2.867564     -1.349099      2.658575
  C      -4.301392     -1.519870      2.584139
  O      -4.941415     -2.534468      2.823608
  F      -4.993396     -0.425730      2.216466
  C      -6.969075     -4.641571      4.044713
  C      -7.164004     -4.643582      5.434647
  C      -8.276952     -4.038571      6.024354
  C      -8.522873     -4.087530      7.492498
  O      -9.616054     -3.911333      7.988806
  C      -7.286556     -4.314302      8.423375
  O      -6.144460     -4.130636      8.106551
  Cl     -7.751020     -4.805515     10.052669
  C      -9.241033     -3.417316      5.211360
  C      -9.058169     -3.397097      3.839676
  C      -7.931774     -3.985488      3.227834
  C      -7.861416     -3.773935      1.761812
  O      -8.709436     -3.305108      1.061362
  F      -6.647973     -4.107586      1.201140
  C      -2.560888     -4.927850      6.490121
  C      -1.632350     -3.880223      6.478078
  C      -1.168064     -3.316831      7.673945
  C      -0.249557     -2.143214      7.678337
  O       0.658131     -1.991231      8.464079
  C      -0.613683     -1.020398      6.654015
  O      -1.623827     -0.989460      6.013188
  Cl      0.601145      0.270195      6.587025
  C      -1.579940     -3.840484      8.905940
  C      -2.517851     -4.864531      8.933942
  C      -3.041898     -5.398177      7.744955
  C      -4.165473     -6.355198      7.810159
  O      -4.841954     -6.787711      6.918310
  F      -4.440246     -6.737219      9.096555
  H      -0.034211     -3.227671      2.884508
  H      -0.461164      1.067403      2.928940
  H      -2.927905      0.812064      2.647291
  H      -6.453156     -5.211120      6.029434
  H     -10.114988     -2.954163      5.668763
  H      -9.780579     -2.896881      3.194588
  H      -1.236330     -3.530808      5.522969
  H      -1.191251     -3.414769      9.831249
  H      -2.883330     -5.237796      9.888978
  N      -4.658187     -3.231536      5.366013
  H      -4.169935     -3.092192      6.254441
  H      -5.534233     -2.704323      5.363368
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.808552125126
  N      -2.569141     -3.795223      2.649333
  C      -2.147045     -4.677423      1.559311
  C      -2.260220     -6.117279      2.011371
  N      -3.518815     -6.316235      2.787337
  C      -4.679016     -6.619925      1.920391
  C      -5.941774     -6.401505      2.723845
  N      -5.775429     -5.213064      3.569042
  Mo     -4.016141     -4.373035      3.939626
  N      -2.998338     -5.438137      5.248872
  C      -2.507077     -6.789731      4.959963
  C      -3.321036     -7.365842      3.822713
  H      -2.615724     -7.439652      5.841251
  H      -1.426863     -6.749019      4.727649
  H      -4.305291     -7.662337      4.204404
  H      -2.835522     -8.251682      3.381590
  H      -6.799497     -6.292112      2.047289
  H      -6.166864     -7.265617      3.375146
  H      -4.651335     -5.930821      1.064833
  H      -4.617923     -7.653404      1.539760
  H      -1.110099     -4.464394      1.253247
  H      -2.781277     -4.483057      0.675083
  H      -1.422348     -6.355081      2.678276
  H      -2.226025     -6.813374      1.158078
  C      -2.043607     -2.507685      2.686026
  C      -0.654946     -2.335604      2.814639
  C      -0.100737     -1.065925      2.957010
  C       1.345167     -0.898415      3.271229
  O       2.013775      0.046712      2.916673
  C       1.954856     -1.993545      4.211273
  O       1.299846     -2.754832      4.871287
  Cl      3.711543     -1.977706      4.230335
  C      -0.907986      0.085828      2.860830
  C      -2.274596     -0.057538      2.709576
  C      -2.859803     -1.339882      2.656735
  C      -4.294220     -1.506352      2.562803
  O      -4.942648     -2.515772      2.793936
  F      -4.972851     -0.407608      2.180671
  C      -6.973111     -4.635457      4.050692
  C      -7.172260     -4.648817      5.439194
  C      -8.293109     -4.059583      6.030317
  C      -8.537707     -4.118287      7.497299
  O      -9.632642     -3.957536      7.995593
  C      -7.299066     -4.331572      8.426585
  O      -6.163141     -4.099424      8.119683
  Cl     -7.751000     -4.894964     10.036642
  C      -9.262829     -3.447097      5.217879
  C      -9.077655     -3.418348      3.846528
  C      -7.943015     -3.989701      3.234239
  C      -7.878561     -3.782412      1.767035
  O      -8.742080     -3.345388      1.064848
  F      -6.681010     -4.150482      1.195530
  C      -2.573871     -4.919091      6.496133
  C      -1.645319     -3.871902      6.489964
  C      -1.183569     -3.311912      7.687734
  C      -0.250676     -2.149391      7.695170
  O       0.649962     -2.006490      8.490893
  C      -0.585798     -1.028915      6.659965
  O      -1.598460     -0.978513      6.024379
  Cl      0.658985      0.231571      6.579466
  C      -1.604006     -3.834836      8.917295
  C      -2.543038     -4.858217      8.939296
  C      -3.059552     -5.393015      7.747006
  C      -4.177689     -6.356841      7.806675
  O      -4.852892     -6.785645      6.911883
  F      -4.453524     -6.744638      9.090591
  H      -0.028626     -3.224561      2.870316
  H      -0.450699      1.070232      2.954563
  H      -2.917764      0.820850      2.669249
  H      -6.444421     -5.193594      6.034835
  H     -10.143484     -2.995762      5.674320
  H      -9.806115     -2.924975      3.203031
  H      -1.252270     -3.519238      5.535034
  H      -1.219695     -3.410625      9.845056
  H      -2.914912     -5.231283      9.891930
  N      -4.620174     -3.183409      5.342995
  H      -4.137228     -3.050620      6.235035
  H      -5.493447     -2.650742      5.330890
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.810066034700
  N      -2.568916     -3.796479      2.638759
  C      -2.141269     -4.687111      1.556761
  C      -2.256599     -6.123330      2.020025
  N      -3.517773     -6.316682      2.792990
  C      -4.679342     -6.612975      1.925294
  C      -5.940773     -6.388675      2.729158
  N      -5.772879     -5.193571      3.566113
  Mo     -4.007285     -4.366729      3.932623
  N      -3.001439     -5.428922      5.249229
  C      -2.508972     -6.782369      4.965731
  C      -3.325889     -7.362733      3.832752
  H      -2.612034     -7.427938      5.850521
  H      -1.430013     -6.739124      4.728571
  H      -4.311360     -7.650905      4.217460
  H      -2.845617     -8.253682      3.396299
  H      -6.799161     -6.285311      2.052457
  H      -6.165122     -7.248035      3.386921
  H      -4.647519     -5.922764      1.070760
  H      -4.625578     -7.646088      1.542333
  H      -1.103154     -4.476364      1.253807
  H      -2.771326     -4.498567      0.668462
  H      -1.421192     -6.353819      2.692466
  H      -2.216845     -6.827004      1.173171
  C      -2.038891     -2.509457      2.673552
  C      -0.649357     -2.343148      2.798704
  C      -0.090699     -1.075658      2.944784
  C       1.359718     -0.915081      3.242485
  O       2.027485      0.028587      2.882102
  C       1.979244     -2.022241      4.160584
  O       1.332188     -2.742273      4.872221
  Cl      3.736319     -1.988634      4.176732
  C      -0.894790      0.078633      2.862379
  C      -2.262210     -0.059639      2.711795
  C      -2.851055     -1.339287      2.648070
  C      -4.286898     -1.499461      2.536330
  O      -4.943451     -2.503796      2.760460
  F      -4.951250     -0.396304      2.139898
  C      -6.972825     -4.625874      4.055791
  C      -7.172766     -4.653450      5.443606
  C      -8.298722     -4.080075      6.039419
  C      -8.539619     -4.152752      7.505310
  O      -9.633644     -4.003319      8.009666
  C      -7.296965     -4.368148      8.426664
  O      -6.169545     -4.086239      8.129925
  Cl     -7.732788     -4.999238     10.016801
  C      -9.274839     -3.471536      5.231611
  C      -9.090013     -3.429269      3.860647
  C      -7.949481     -3.984880      3.244101
  C      -7.890233     -3.770905      1.777467
  O      -8.751872     -3.316430      1.084079
  F      -6.685312     -4.108166      1.203617
  C      -2.585942     -4.910994      6.500895
  C      -1.661952     -3.859731      6.501124
  C      -1.208882     -3.299318      7.701697
  C      -0.273415     -2.138657      7.715455
  O       0.613983     -1.994109      8.525813
  C      -0.591718     -1.019848      6.673427
  O      -1.605382     -0.959200      6.040296
  Cl      0.665157      0.228479      6.594225
  C      -1.635258     -3.824435      8.928431
  C      -2.569456     -4.852297      8.943659
  C      -3.075500     -5.389712      7.747634
  C      -4.185489     -6.363486      7.800548
  O      -4.849055     -6.799921      6.900650
  F      -4.451934     -6.770509      9.080002
  H      -0.025487     -3.234091      2.850577
  H      -0.434283      1.060867      2.962794
  H      -2.902679      0.820952      2.677395
  H      -6.430572     -5.180412      6.037894
  H     -10.160142     -3.032382      5.690987
  H      -9.823922     -2.938148      3.221741
  H      -1.271461     -3.500908      5.547521
  H      -1.259147     -3.398890      9.858872
  H      -2.946573     -5.227058      9.893512
  N      -4.583155     -3.142907      5.317700
  H      -4.106829     -3.018575      6.214574
  H      -5.453049     -2.604398      5.298309
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.811503323385
  N      -2.568722     -3.793997      2.633160
  C      -2.133144     -4.690543      1.558854
  C      -2.249646     -6.123588      2.032013
  N      -3.514383     -6.312220      2.799972
  C      -4.674468     -6.600926      1.927295
  C      -5.937230     -6.373783      2.728379
  N      -5.769809     -5.174010      3.559362
  Mo     -4.000421     -4.357922      3.929061
  N      -3.006942     -5.419168      5.254328
  C      -2.512778     -6.773986      4.973777
  C      -3.330380     -7.356754      3.842386
  H      -2.610932     -7.416961      5.860500
  H      -1.434934     -6.727148      4.732726
  H      -4.317787     -7.637507      4.227375
  H      -2.853939     -8.251507      3.409633
  H      -6.794933     -6.274523      2.049859
  H      -6.161560     -7.229720      3.390479
  H      -4.637085     -5.906704      1.076231
  H      -4.624731     -7.632431      1.539529
  H      -1.093637     -4.480088      1.261373
  H      -2.758241     -4.507902      0.666048
  H      -1.417419     -6.346447      2.710722
  H      -2.203812     -6.834436      1.191511
  C      -2.035906     -2.507270      2.669156
  C      -0.646057     -2.343973      2.794174
  C      -0.084697     -1.077102      2.938855
  C       1.370131     -0.917400      3.217339
  O       2.029167      0.032594      2.857443
  C       2.003948     -2.021537      4.128993
  O       1.368619     -2.741894      4.850277
  Cl      3.760603     -2.037471      4.061709
  C      -0.887309      0.077900      2.862942
  C      -2.255295     -0.058042      2.712370
  C      -2.845804     -1.335957      2.642518
  C      -4.282838     -1.491214      2.513526
  O      -4.946064     -2.491810      2.730040
  F      -4.934334     -0.385353      2.101902
  C      -6.970904     -4.615676      4.058467
  C      -7.171617     -4.658101      5.445695
  C      -8.303226     -4.101133      6.045465
  C      -8.543094     -4.186499      7.510693
  O      -9.636574     -4.045068      8.018700
  C      -7.298179     -4.396151      8.428180
  O      -6.182715     -4.053670      8.150664
  Cl     -7.716480     -5.106787      9.989523
  C      -9.285560     -3.496374      5.242095
  C      -9.101184     -3.440826      3.871660
  C      -7.954900     -3.981157      3.251676
  C      -7.901498     -3.766790      1.784798
  O      -8.766985     -3.313884      1.095182
  F      -6.705069     -4.119215      1.203571
  C      -2.599983     -4.903296      6.510344
  C      -1.677281     -3.850970      6.517427
  C      -1.230726     -3.292062      7.721118
  C      -0.288427     -2.136856      7.741852
  O       0.584168     -1.991470      8.568120
  C      -0.577535     -1.024348      6.684473
  O      -1.585574     -0.952920      6.043257
  Cl      0.711807      0.188444      6.587312
  C      -1.664811     -3.818334      8.944767
  C      -2.597163     -4.847582      8.952958
  C      -3.094119     -5.385795      7.753253
  C      -4.198270     -6.366295      7.799066
  O      -4.857916     -6.800581      6.895270
  F      -4.466658     -6.779393      9.075709
  H      -0.023458     -3.235573      2.844836
  H      -0.425332      1.059176      2.965300
  H      -2.894157      0.823672      2.679170
  H      -6.417521     -5.169872      6.038623
  H     -10.175622     -3.070536      5.704722
  H      -9.840826     -2.953686      3.236535
  H      -1.286831     -3.488157      5.565665
  H      -1.295067     -3.393302      9.877880
  H      -2.980023     -5.223605      9.899955
  N      -4.553785     -3.106064      5.296533
  H      -4.088471     -2.993761      6.200761
  H      -5.420139     -2.561603      5.270109
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.812500515627
  N      -2.569112     -3.794868      2.626171
  C      -2.126349     -4.697870      1.560109
  C      -2.244147     -6.127330      2.044663
  N      -3.512073     -6.309281      2.809025
  C      -4.670261     -6.593792      1.931809
  C      -5.934831     -6.362616      2.728847
  N      -5.768521     -5.155338      3.549456
  Mo     -3.995908     -4.348973      3.925702
  N      -3.014221     -5.409942      5.262577
  C      -2.518621     -6.765728      4.984397
  C      -3.336129     -7.351263      3.854992
  H      -2.611916     -7.406269      5.872886
  H      -1.442002     -6.715606      4.739168
  H      -4.325628     -7.624729      4.239729
  H      -2.862767     -8.249766      3.426776
  H      -6.791448     -6.269785      2.048367
  H      -6.158368     -7.213138      3.398133
  H      -4.627947     -5.897110      1.082997
  H      -4.622279     -7.624490      1.541887
  H      -1.085467     -4.487936      1.267842
  H      -2.746907     -4.522039      0.662976
  H      -1.414647     -6.342175      2.729120
  H      -2.194245     -6.846656      1.211627
  C      -2.033351     -2.508047      2.664890
  C      -0.643900     -2.345415      2.796532
  C      -0.082148     -1.078306      2.941992
  C       1.374110     -0.918105      3.213596
  O       2.027976      0.038601      2.862071
  C       2.023769     -2.040367      4.090713
  O       1.402255     -2.764673      4.819141
  Cl      3.776652     -2.084045      3.956170
  C      -0.883821      0.076657      2.866957
  C      -2.251214     -0.058746      2.708676
  C      -2.841640     -1.335736      2.632356
  C      -4.279010     -1.486253      2.485026
  O      -4.948940     -2.482668      2.695671
  F      -4.917698     -0.378198      2.058918
  C      -6.969067     -4.602205      4.057926
  C      -7.169228     -4.657026      5.445128
  C      -8.306111     -4.115397      6.048082
  C      -8.544050     -4.212122      7.512990
  O      -9.635225     -4.075232      8.026823
  C      -7.295398     -4.417795      8.423888
  O      -6.191947     -4.029393      8.158670
  Cl     -7.680030     -5.249798      9.933135
  C      -9.295321     -3.514912      5.250055
  C      -9.111710     -3.446111      3.880456
  C      -7.960264     -3.971308      3.256737
  C      -7.911811     -3.746839      1.790772
  O      -8.780928     -3.290779      1.107799
  F      -6.723422     -4.107905      1.199655
  C      -2.613011     -4.896777      6.521083
  C      -1.694502     -3.840972      6.531117
  C      -1.250364     -3.282279      7.735637
  C      -0.305858     -2.128680      7.759061
  O       0.552825     -1.976028      8.598607
  C      -0.565986     -1.030339      6.678993
  O      -1.576626     -0.941466      6.044081
  Cl      0.730850      0.174450      6.596585
  C      -1.685656     -3.810854      8.958158
  C      -2.612356     -4.845096      8.963654
  C      -3.103629     -5.386112      7.762645
  C      -4.195678     -6.380276      7.806712
  O      -4.858831     -6.811459      6.903793
  F      -4.466534     -6.789225      9.083870
  H      -0.021698     -3.237094      2.852443
  H      -0.422272      1.057693      2.973193
  H      -2.889248      0.823478      2.673508
  H      -6.405752     -5.156537      6.036893
  H     -10.189234     -3.102027      5.717001
  H      -9.855824     -2.961088      3.248983
  H      -1.308304     -3.473795      5.579630
  H      -1.318967     -3.385361      9.892225
  H      -2.994067     -5.224763      9.909710
  N      -4.529551     -3.069757      5.272734
  H      -4.078377     -2.966952      6.185308
  H      -5.390559     -2.516767      5.237495
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.813361602472
  N      -2.569642     -3.794439      2.620359
  C      -2.119719     -4.701919      1.561611
  C      -2.236808     -6.127911      2.056723
  N      -3.507182     -6.303291      2.817873
  C      -4.662508     -6.584722      1.934886
  C      -5.930020     -6.350951      2.726424
  N      -5.765446     -5.137859      3.538289
  Mo     -3.991814     -4.338511      3.924373
  N      -3.021363     -5.399528      5.273262
  C      -2.523806     -6.755647      4.996519
  C      -3.339174     -7.343194      3.866918
  H      -2.614000     -7.395245      5.885547
  H      -1.447888     -6.702116      4.749499
  H      -4.330908     -7.610904      4.249812
  H      -2.867445     -8.244573      3.443196
  H      -6.784896     -6.263185      2.043339
  H      -6.153178     -7.197073      3.401324
  H      -4.615293     -5.884859      1.088984
  H      -4.614379     -7.614295      1.542456
  H      -1.077835     -4.491180      1.274171
  H      -2.736499     -4.532992      0.660735
  H      -1.409360     -6.334817      2.745966
  H      -2.183676     -6.855083      1.230784
  C      -2.031528     -2.507811      2.661069
  C      -0.642686     -2.345621      2.796588
  C      -0.079682     -1.078433      2.936915
  C       1.378211     -0.918771      3.197717
  O       2.026151      0.046611      2.858664
  C       2.040585     -2.056796      4.042182
  O       1.432286     -2.778912      4.783323
  Cl      3.788221     -2.119348      3.853005
  C      -0.880468      0.076542      2.860825
  C      -2.247636     -0.058491      2.698210
  C      -2.838522     -1.334855      2.620028
  C      -4.275926     -1.481143      2.458518
  O      -4.952219     -2.473668      2.665220
  F      -4.903930     -0.371643      2.019868
  C      -6.964325     -4.589311      4.057074
  C      -7.162285     -4.655847      5.444181
  C      -8.303629     -4.128802      6.050775
  C      -8.537972     -4.237512      7.515837
  O      -9.625619     -4.101768      8.037308
  C      -7.287966     -4.464552      8.416224
  O      -6.200981     -4.011378      8.187181
  Cl     -7.662325     -5.358278      9.891709
  C      -9.299079     -3.530485      5.259396
  C      -9.117557     -3.449415      3.890367
  C      -7.963271     -3.962197      3.261872
  C      -7.921677     -3.730787      1.796393
  O      -8.791455     -3.264294      1.121380
  F      -6.745361     -4.109479      1.193643
  C      -2.628289     -4.888776      6.534750
  C      -1.713631     -3.829450      6.551771
  C      -1.274302     -3.273449      7.759264
  C      -0.328913     -2.120928      7.789917
  O       0.509518     -1.957756      8.647795
  C      -0.564367     -1.032192      6.694431
  O      -1.558296     -0.950905      6.032309
  Cl      0.773332      0.121919      6.569751
  C      -1.712549     -3.807305      8.978604
  C      -2.634419     -4.845449      8.977753
  C      -3.119634     -5.384792      7.773560
  C      -4.205297     -6.385846      7.811264
  O      -4.859309     -6.823136      6.904480
  F      -4.460712     -6.818846      9.083395
  H      -0.020797     -3.237434      2.858392
  H      -0.418882      1.057555      2.966130
  H      -2.884542      0.824297      2.659284
  H      -6.391142     -5.146306      6.034093
  H     -10.195568     -3.129822      5.731864
  H      -9.865930     -2.966166      3.262671
  H      -1.327671     -3.457235      5.602409
  H      -1.350208     -3.383478      9.915022
  H      -3.017352     -5.229876      9.921345
  N      -4.510604     -3.036012      5.253723
  H      -4.076012     -2.941531      6.175429
  H      -5.365411     -2.473246      5.209273
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.814032859304
  N      -2.571005     -3.798461      2.613953
  C      -2.118353     -4.708392      1.559004
  C      -2.235314     -6.131943      2.060825
  N      -3.506273     -6.300683      2.821610
  C      -4.661013     -6.576694      1.935003
  C      -5.929639     -6.339939      2.723580
  N      -5.763433     -5.124119      3.530059
  Mo     -3.988111     -4.333276      3.924338
  N      -3.027663     -5.397667      5.280771
  C      -2.528853     -6.753433      5.001806
  C      -3.344303     -7.340365      3.871755
  H      -2.615666     -7.394702      5.889731
  H      -1.453562     -6.696976      4.752709
  H      -4.337553     -7.603306      4.253945
  H      -2.875152     -8.244054      3.450202
  H      -6.783779     -6.253114      2.039026
  H      -6.153519     -7.183218      3.401716
  H      -4.609679     -5.872885      1.092591
  H      -4.614978     -7.604750      1.538672
  H      -1.075961     -4.497504      1.273786
  H      -2.733470     -4.543302      0.656378
  H      -1.408218     -6.334709      2.751712
  H      -2.182583     -6.864230      1.239445
  C      -2.027873     -2.513135      2.655513
  C      -0.638771     -2.354306      2.791642
  C      -0.070707     -1.087636      2.920859
  C       1.390071     -0.926716      3.165620
  O       2.026405      0.050631      2.838085
  C       2.063473     -2.053093      4.014817
  O       1.469722     -2.750490      4.790215
  Cl      3.805864     -2.133432      3.783625
  C      -0.869008      0.068450      2.838869
  C      -2.236903     -0.063758      2.679327
  C      -2.831655     -1.338472      2.606000
  C      -4.269852     -1.478673      2.438551
  O      -4.953533     -2.466211      2.643973
  F      -4.888184     -0.367279      1.990059
  C      -6.959320     -4.579665      4.060024
  C      -7.153663     -4.653262      5.447087
  C      -8.296917     -4.133714      6.057119
  C      -8.525552     -4.245076      7.523265
  O      -9.606011     -4.085758      8.053142
  C      -7.275275     -4.485717      8.416322
  O      -6.197738     -4.000086      8.209430
  Cl     -7.634038     -5.451425      9.849091
  C      -9.296086     -3.535084      5.271172
  C      -9.117628     -3.447577      3.902126
  C      -7.963944     -3.955977      3.269705
  C      -7.927845     -3.726789      1.803608
  O      -8.786217     -3.228516      1.136564
  F      -6.764003     -4.130266      1.193786
  C      -2.641344     -4.889460      6.544790
  C      -1.735801     -3.822393      6.568300
  C      -1.303659     -3.266414      7.778469
  C      -0.366747     -2.107408      7.817338
  O       0.450800     -1.929523      8.692551
  C      -0.583259     -1.028884      6.708085
  O      -1.579372     -0.932466      6.050804
  Cl      0.754013      0.126473      6.601892
  C      -1.738709     -3.810166      8.994747
  C      -2.649604     -4.857559      8.988136
  C      -3.128858     -5.395586      7.781035
  C      -4.203099     -6.408566      7.812891
  O      -4.855178     -6.844795      6.904090
  F      -4.443196     -6.863095      9.080315
  H      -0.019481     -3.247443      2.857116
  H      -0.404797      1.048980      2.936340
  H      -2.870808      0.820863      2.635040
  H      -6.377563     -5.138924      6.035001
  H     -10.192688     -3.140547      5.748489
  H      -9.868721     -2.965381      3.276954
  H      -1.351972     -3.444888      5.620571
  H      -1.381697     -3.386716      9.933333
  H      -3.029727     -5.250035      9.929481
  N      -4.491246     -3.011712      5.241340
  H      -4.072587     -2.926442      6.171515
  H      -5.335908     -2.434061      5.186360
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.814532012885
  N      -2.573386     -3.799550      2.610494
  C      -2.116258     -4.710924      1.558886
  C      -2.230770     -6.132622      2.066270
  N      -3.502067     -6.297399      2.826669
  C      -4.655831     -6.573441      1.938011
  C      -5.925418     -6.335845      2.724306
  N      -5.761531     -5.113690      3.521286
  Mo     -3.986819     -4.327533      3.925933
  N      -3.034835     -5.393310      5.290723
  C      -2.530645     -6.746773      5.009398
  C      -3.343589     -7.335595      3.878718
  H      -2.613061     -7.390719      5.895743
  H      -1.455744     -6.684698      4.759520
  H      -4.337800     -7.597048      4.259504
  H      -2.873924     -8.240522      3.460279
  H      -6.779229     -6.255644      2.038693
  H      -6.146647     -7.174933      3.408515
  H      -4.603311     -5.868139      1.096864
  H      -4.608849     -7.601046      1.540728
  H      -1.073713     -4.497899      1.275773
  H      -2.729708     -4.550385      0.654289
  H      -1.403726     -6.330752      2.758696
  H      -2.177175     -6.869207      1.248747
  C      -2.028223     -2.514465      2.652722
  C      -0.640278     -2.357251      2.795556
  C      -0.069655     -1.091040      2.918645
  C       1.391102     -0.930348      3.163254
  O       2.026610      0.049823      2.841087
  C       2.075597     -2.073719      3.977444
  O       1.501511     -2.756673      4.780280
  Cl      3.807906     -2.180726      3.682987
  C      -0.866011      0.065594      2.825826
  C      -2.233591     -0.065329      2.661161
  C      -2.830347     -1.339512      2.591490
  C      -4.268600     -1.476663      2.417533
  O      -4.958087     -2.459928      2.623534
  F      -4.879746     -0.364668      1.959533
  C      -6.956097     -4.574410      4.059690
  C      -7.147135     -4.653208      5.447025
  C      -8.292978     -4.140924      6.059817
  C      -8.514314     -4.248709      7.527433
  O      -9.587626     -4.067298      8.065372
  C      -7.265230     -4.501181      8.415500
  O      -6.194565     -3.993129      8.227347
  Cl     -7.601051     -5.558444      9.787739
  C      -9.296808     -3.545524      5.278019
  C      -9.119503     -3.450032      3.909260
  C      -7.963975     -3.949385      3.273652
  C      -7.924639     -3.699321      1.810579
  O      -8.774422     -3.174642      1.152508
  F      -6.770232     -4.116102      1.192314
  C      -2.655104     -4.885979      6.556698
  C      -1.761651     -3.808091      6.586403
  C      -1.335187     -3.253212      7.799219
  C      -0.408829     -2.086255      7.845920
  O       0.385418     -1.890917      8.739084
  C      -0.598709     -1.024157      6.716485
  O      -1.582858     -0.929873      6.040809
  Cl      0.764978      0.097027      6.588950
  C      -1.763373     -3.809302      9.012561
  C      -2.659175     -4.869366      9.000646
  C      -3.132426     -5.406968      7.790982
  C      -4.187367     -6.439878      7.819051
  O      -4.854574     -6.861031      6.913861
  F      -4.422752     -6.898342      9.085960
  H      -0.023027     -3.251187      2.869076
  H      -0.400574      1.046089      2.918685
  H      -2.865562      0.820319      2.608994
  H      -6.367148     -5.135506      6.033043
  H     -10.193948     -3.156996      5.759414
  H      -9.871503     -2.965803      3.286597
  H      -1.382462     -3.422661      5.639812
  H      -1.410535     -3.386690      9.953205
  H      -3.031864     -5.273557      9.940103
  N      -4.480170     -2.988176      5.229509
  H      -4.079861     -2.908028      6.168398
  H      -5.311787     -2.393477      5.158377
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.814930966804
  N      -2.576252     -3.800988      2.609004
  C      -2.114653     -4.713794      1.560633
  C      -2.226611     -6.134117      2.072742
  N      -3.498454     -6.295886      2.832316
  C      -4.650845     -6.574960      1.942300
  C      -5.921607     -6.336255      2.725883
  N      -5.761627     -5.106707      3.512208
  Mo     -3.988814     -4.322944      3.928122
  N      -3.044835     -5.389228      5.301906
  C      -2.535042     -6.739927      5.019062
  C      -3.343381     -7.331432      3.887343
  H      -2.614093     -7.386767      5.903571
  H      -1.460199     -6.672537      4.770038
  H      -4.338706     -7.592646      4.265519
  H      -2.871723     -8.237441      3.473363
  H      -6.774795     -6.264074      2.039026
  H      -6.140099     -7.170511      3.416873
  H      -4.597730     -5.870613      1.100389
  H      -4.601859     -7.603136      1.546798
  H      -1.072115     -4.498275      1.279307
  H      -2.726343     -4.557774      0.653998
  H      -1.399875     -6.328444      2.766791
  H      -2.171823     -6.874197      1.258395
  C      -2.029721     -2.515164      2.651160
  C      -0.643417     -2.357380      2.805222
  C      -0.072874     -1.090668      2.926119
  C       1.385657     -0.927718      3.181265
  O       2.019670      0.059524      2.876804
  C       2.081322     -2.094292      3.948145
  O       1.524187     -2.787431      4.754037
  Cl      3.797896     -2.233267      3.577702
  C      -0.868547      0.065343      2.819959
  C      -2.234477     -0.066130      2.643558
  C      -2.831268     -1.340658      2.576134
  C      -4.268863     -1.476278      2.395240
  O      -4.963402     -2.455067      2.603775
  F      -4.874164     -0.364067      1.928558
  C      -6.955779     -4.571795      4.056077
  C      -7.143261     -4.651984      5.443737
  C      -8.290310     -4.143558      6.058029
  C      -8.502268     -4.244005      7.527004
  O      -9.567238     -4.041604      8.075207
  C      -7.257975     -4.537375      8.405205
  O      -6.194633     -4.001222      8.257212
  Cl     -7.602778     -5.643503      9.736226
  C      -9.298112     -3.551643      5.279538
  C      -9.121700     -3.450757      3.910907
  C      -7.964685     -3.942827      3.272938
  C      -7.918717     -3.665934      1.814391
  O      -8.760165     -3.116541      1.165710
  F      -6.777710     -4.102631      1.185450
  C      -2.668455     -4.881129      6.567594
  C      -1.783525     -3.795859      6.598480
  C      -1.356355     -3.241280      7.811004
  C      -0.435385     -2.070323      7.859610
  O       0.336445     -1.857318      8.768769
  C      -0.591476     -1.029895      6.706003
  O      -1.575476     -0.916104      6.033015
  Cl      0.776787      0.087346      6.598883
  C      -1.776683     -3.804931      9.023944
  C      -2.661505     -4.874207      9.011746
  C      -3.134804     -5.411981      7.802063
  C      -4.178060     -6.456845      7.831261
  O      -4.843406     -6.884543      6.927507
  F      -4.367943     -6.957438      9.089979
  H      -0.027317     -3.251408      2.889925
  H      -0.403613      1.046349      2.910902
  H      -2.865613      0.819559      2.581859
  H      -6.361021     -5.132952      6.028287
  H     -10.195044     -3.166673      5.764291
  H      -9.873394     -2.963344      3.290181
  H      -1.410267     -3.406999      5.650970
  H      -1.423418     -3.382483      9.964565
  H      -3.025681     -5.286145      9.951245
  N      -4.476586     -2.966847      5.216506
  H      -4.095842     -2.887236      6.163705
  H      -5.292026     -2.352933      5.124008
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.815366106963
  N      -2.577700     -3.803337      2.606022
  C      -2.116934     -4.716004      1.557471
  C      -2.225644     -6.135495      2.072285
  N      -3.495428     -6.294670      2.834735
  C      -4.649139     -6.574354      1.945906
  C      -5.919373     -6.333070      2.729263
  N      -5.758857     -5.100097      3.509679
  Mo     -3.986793     -4.319521      3.930923
  N      -3.049184     -5.387331      5.309454
  C      -2.534132     -6.735061      5.023405
  C      -3.340230     -7.328412      3.891420
  H      -2.608673     -7.385370      5.905624
  H      -1.459778     -6.662091      4.773967
  H      -4.335458     -7.590482      4.269232
  H      -2.867250     -8.234815      3.479856
  H      -6.773259     -6.263219      2.042694
  H      -6.137036     -7.164349      3.423951
  H      -4.595806     -5.870847      1.103387
  H      -4.601395     -7.602904      1.551340
  H      -1.075443     -4.498440      1.274017
  H      -2.730379     -4.562227      0.651638
  H      -1.397024     -6.328165      2.764607
  H      -2.172892     -6.877269      1.259365
  C      -2.028085     -2.517327      2.645418
  C      -0.641999     -2.361196      2.801768
  C      -0.068844     -1.094676      2.915214
  C       1.389848     -0.931227      3.167491
  O       2.012662      0.075337      2.904710
  C       2.091339     -2.103539      3.915406
  O       1.546368     -2.791678      4.733387
  Cl      3.801448     -2.250482      3.515291
  C      -0.863147      0.061567      2.802037
  C      -2.228547     -0.068449      2.621968
  C      -2.827637     -1.342302      2.559936
  C      -4.265492     -1.474669      2.377755
  O      -4.965253     -2.448181      2.591489
  F      -4.865416     -0.361382      1.904904
  C      -6.951270     -4.568599      4.060317
  C      -7.132911     -4.645523      5.448559
  C      -8.278046     -4.135305      6.065288
  C      -8.479397     -4.226842      7.535549
  O      -9.531360     -3.988534      8.095604
  C      -7.239975     -4.557654      8.403017
  O      -6.174832     -4.019252      8.276387
  Cl     -7.580931     -5.738956      9.669213
  C      -9.288877     -3.545220      5.289906
  C      -9.117235     -3.446796      3.920459
  C      -7.962691     -3.940254      3.279569
  C      -7.918798     -3.663468      1.820924
  O      -8.740522     -3.074469      1.181883
  F      -6.800619     -4.141794      1.181984
  C      -2.680331     -4.881160      6.577398
  C      -1.807118     -3.786700      6.615767
  C      -1.387870     -3.232986      7.831215
  C      -0.478392     -2.053800      7.888236
  O       0.258789     -1.816929      8.820391
  C      -0.614285     -1.024950      6.723163
  O      -1.585864     -0.917803      6.030961
  Cl      0.773751      0.065808      6.601247
  C      -1.805066     -3.807168      9.040614
  C      -2.676824     -4.886858      9.021628
  C      -3.142416     -5.423631      7.808444
  C      -4.176053     -6.478348      7.831167
  O      -4.845008     -6.899246      6.926820
  F      -4.340458     -7.008786      9.081236
  H      -0.027797     -3.256260      2.892471
  H      -0.396559      1.042269      2.887337
  H      -2.857764      0.818021      2.553257
  H      -6.348818     -5.126121      6.031460
  H     -10.184066     -3.160385      5.777873
  H      -9.871140     -2.961238      3.300976
  H      -1.436940     -3.391143      5.670216
  H      -1.458520     -3.384730      9.983647
  H      -3.038059     -5.307608      9.958344
  N      -4.465874     -2.948056      5.206443
  H      -4.102454     -2.868695      6.160396
  H      -5.261314     -2.312004      5.090821
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.815474043744
  N      -2.577237     -3.804348      2.606366
  C      -2.118922     -4.713284      1.553524
  C      -2.222498     -6.133839      2.066023
  N      -3.489460     -6.295277      2.831785
  C      -4.644788     -6.576675      1.944961
  C      -5.914191     -6.335479      2.729561
  N      -5.753933     -5.101392      3.508433
  Mo     -3.984212     -4.320775      3.933869
  N      -3.049733     -5.389999      5.312729
  C      -2.528460     -6.734189      5.022312
  C      -3.330883     -7.328753      3.888450
  H      -2.599239     -7.388854      5.901700
  H      -1.454283     -6.654754      4.773816
  H      -4.325359     -7.595319      4.265150
  H      -2.854266     -8.233526      3.477369
  H      -6.769444     -6.266165      2.044192
  H      -6.130484     -7.166092      3.425355
  H      -4.592952     -5.874451      1.101314
  H      -4.597504     -7.605683      1.551392
  H      -1.079214     -4.491832      1.266429
  H      -2.736066     -4.559149      0.650184
  H      -1.391146     -6.326914      2.755048
  H      -2.171502     -6.873745      1.251250
  C      -2.026932     -2.517226      2.642845
  C      -0.640589     -2.362336      2.797206
  C      -0.065268     -1.095686      2.902310
  C       1.394284     -0.930759      3.149082
  O       2.008142      0.088574      2.914445
  C       2.105287     -2.108688      3.874950
  O       1.579815     -2.786180      4.714013
  Cl      3.805599     -2.263913      3.434836
  C      -0.859120      0.060308      2.784051
  C      -2.224627     -0.068894      2.604450
  C      -2.825408     -1.342359      2.549264
  C      -4.264111     -1.473265      2.369016
  O      -4.966273     -2.443281      2.588703
  F      -4.861400     -0.360254      1.890811
  C      -6.945441     -4.573477      4.063677
  C      -7.120853     -4.647561      5.452552
  C      -8.262431     -4.133528      6.073299
  C      -8.453422     -4.217152      7.544256
  O      -9.490025     -3.937842      8.115634
  C      -7.218141     -4.578055      8.401961
  O      -6.163572     -4.011034      8.319121
  Cl     -7.576225     -5.770827      9.653816
  C      -9.275577     -3.543195      5.300856
  C      -9.109026     -3.446591      3.930647
  C      -7.957316     -3.942531      3.286097
  C      -7.912993     -3.662493      1.828254
  O      -8.711864     -3.033164      1.198783
  F      -6.818584     -4.181696      1.180129
  C      -2.689129     -4.885897      6.583974
  C      -1.826006     -3.783852      6.632210
  C      -1.420313     -3.229989      7.852172
  C      -0.526012     -2.040031      7.920980
  O       0.186968     -1.788489      8.868527
  C      -0.636219     -1.023378      6.743826
  O      -1.601829     -0.907055      6.044591
  Cl      0.773727      0.038390      6.614188
  C      -1.838165     -3.814189      9.056834
  C      -2.697915     -4.903097      9.028247
  C      -3.151948     -5.438654      7.810066
  C      -4.179130     -6.500215      7.824119
  O      -4.876927     -6.886339      6.926152
  F      -4.359366     -7.021119      9.076045
  H      -0.027768     -3.258339      2.889054
  H      -0.390814      1.040847      2.862398
  H      -2.852669      0.817930      2.529342
  H      -6.336513     -5.131751      6.032288
  H     -10.168595     -3.156921      5.791766
  H      -9.864998     -2.961165      3.313516
  H      -1.454154     -3.382233      5.690064
  H      -1.502239     -3.391019     10.003392
  H      -3.060565     -5.331682      9.960965
  N      -4.459180     -2.940899      5.201875
  H      -4.110870     -2.861835      6.161323
  H      -5.231999     -2.282320      5.063010
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.815884512577
  N      -2.577320     -3.805412      2.613724
  C      -2.119546     -4.712727      1.559153
  C      -2.219523     -6.133631      2.071348
  N      -3.485484     -6.296438      2.837600
  C      -4.640773     -6.581600      1.951833
  C      -5.910374     -6.339070      2.735635
  N      -5.752009     -5.100610      3.508475
  Mo     -3.985129     -4.320462      3.940241
  N      -3.055737     -5.388223      5.322296
  C      -2.529033     -6.730067      5.031865
  C      -3.326061     -7.327868      3.896041
  H      -2.597987     -7.386415      5.910358
  H      -1.454648     -6.645562      4.785704
  H      -4.320701     -7.597762      4.270032
  H      -2.845351     -8.231821      3.487923
  H      -6.765977     -6.274114      2.050525
  H      -6.125076     -7.166660      3.435426
  H      -4.589574     -5.882866      1.105268
  H      -4.593035     -7.612031      1.562096
  H      -1.081043     -4.488291      1.270140
  H      -2.738613     -4.559612      0.656936
  H      -1.387204     -6.325742      2.759561
  H      -2.167985     -6.872974      1.256131
  C      -2.027741     -2.516867      2.645762
  C      -0.642009     -2.361286      2.802111
  C      -0.066190     -1.093638      2.896761
  C       1.393265     -0.924222      3.142120
  O       2.004092      0.097761      2.909453
  C       2.119295     -2.109678      3.836478
  O       1.621823     -2.780185      4.697847
  Cl      3.792347     -2.298666      3.310569
  C      -0.859967      0.060815      2.765729
  C      -2.224940     -0.069540      2.583605
  C      -2.825860     -1.343314      2.538262
  C      -4.264734     -1.474418      2.355437
  O      -4.968959     -2.440967      2.581847
  F      -4.858490     -0.364304      1.864912
  C      -6.943456     -4.573666      4.064457
  C      -7.116254     -4.646462      5.453224
  C      -8.254986     -4.129065      6.076200
  C      -8.438341     -4.205899      7.547657
  O      -9.458502     -3.886330      8.128325
  C      -7.210494     -4.597871      8.399100
  O      -6.147591     -4.045162      8.327263
  Cl     -7.564743     -5.863592      9.579551
  C      -9.268441     -3.537203      5.305143
  C      -9.102789     -3.438700      3.934998
  C      -7.951834     -3.934825      3.288953
  C      -7.896908     -3.633459      1.835889
  O      -8.676294     -2.971435      1.215814
  F      -6.821062     -4.180060      1.179325
  C      -2.701926     -4.884075      6.595567
  C      -1.848024     -3.775270      6.650394
  C      -1.452337     -3.220966      7.873437
  C      -0.570008     -2.022849      7.949816
  O       0.125762     -1.759753      8.907448
  C      -0.653148     -1.021658      6.758837
  O      -1.615039     -0.891223      6.056688
  Cl      0.788956     -0.007365      6.606613
  C      -1.868794     -3.813290      9.074794
  C      -2.716231     -4.911370      9.039608
  C      -3.161482     -5.446444      7.817983
  C      -4.177997     -6.518205      7.825005
  O      -4.866701     -6.909825      6.922697
  F      -4.319835     -7.081887      9.063093
  H      -0.030058     -3.256993      2.899644
  H      -0.391166      1.041715      2.835309
  H      -2.852394      0.816550      2.497029
  H      -6.332484     -5.133958      6.031062
  H     -10.159685     -3.148713      5.797415
  H      -9.857107     -2.948309      3.319913
  H      -1.476172     -3.368836      5.710354
  H      -1.540523     -3.389404     10.023604
  H      -3.076756     -5.347834      9.969403
  N      -4.458318     -2.930853      5.198142
  H      -4.127191     -2.852663      6.163583
  H      -5.207867     -2.251230      5.034654
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.816034440750
  N      -2.577443     -3.808366      2.623219
  C      -2.123344     -4.714667      1.565380
  C      -2.221658     -6.136506      2.075738
  N      -3.486660     -6.301477      2.842918
  C      -4.642972     -6.589297      1.959697
  C      -5.911625     -6.343766      2.743635
  N      -5.753553     -5.100806      3.510127
  Mo     -3.987491     -4.323088      3.946638
  N      -3.062791     -5.390042      5.330475
  C      -2.531543     -6.730045      5.038691
  C      -3.325697     -7.330986      3.902695
  H      -2.596560     -7.387393      5.916835
  H      -1.457647     -6.640660      4.791749
  H      -4.320185     -7.603625      4.275298
  H      -2.841863     -8.234191      3.496522
  H      -6.767998     -6.282298      2.059487
  H      -6.125235     -7.167949      3.447804
  H      -4.592234     -5.894901      1.109519
  H      -4.596431     -7.621524      1.574400
  H      -1.085971     -4.489082      1.273277
  H      -2.745307     -4.560682      0.665260
  H      -1.388516     -6.328960      2.763015
  H      -2.169931     -6.874499      1.259227
  C      -2.026965     -2.518932      2.652255
  C      -0.641883     -2.363500      2.814699
  C      -0.066274     -1.095270      2.908009
  C       1.392979     -0.923196      3.153835
  O       1.995797      0.110258      2.951701
  C       2.134154     -2.122654      3.804217
  O       1.663641     -2.800930      4.674121
  Cl      3.782689     -2.322316      3.206430
  C      -0.859596      0.058621      2.771508
  C      -2.223306     -0.071928      2.580325
  C      -2.823800     -1.345744      2.534989
  C      -4.262431     -1.475896      2.342447
  O      -4.969808     -2.438381      2.573012
  F      -4.849246     -0.367933      1.838391
  C      -6.945761     -4.572572      4.063593
  C      -7.119714     -4.644393      5.451707
  C      -8.254377     -4.119250      6.074382
  C      -8.428816     -4.185452      7.546270
  O      -9.439231     -3.852252      8.136742
  C      -7.215168     -4.633833      8.387296
  O      -6.145708     -4.090613      8.351765
  Cl     -7.588690     -5.969465      9.483603
  C      -9.265446     -3.523183      5.303265
  C      -9.097993     -3.423741      3.933621
  C      -7.947951     -3.923891      3.288537
  C      -7.879921     -3.604020      1.840089
  O      -8.635108     -2.906640      1.229061
  F      -6.827194     -4.184764      1.175368
  C      -2.705485     -4.884697      6.602552
  C      -1.859882     -3.769663      6.653673
  C      -1.463787     -3.211904      7.874863
  C      -0.591004     -2.006793      7.946368
  O       0.067463     -1.711266      8.921089
  C      -0.678325     -1.014340      6.749732
  O      -1.646384     -0.884844      6.055927
  Cl      0.758358      0.006620      6.593078
  C      -1.871999     -3.806327      9.078174
  C      -2.707609     -4.913544      9.046413
  C      -3.152399     -5.452953      7.826487
  C      -4.156520     -6.536452      7.838446
  O      -4.853832     -6.926927      6.942481
  F      -4.265896     -7.119723      9.070444
  H      -0.031245     -3.259491      2.917909
  H      -0.390652      1.039501      2.841098
  H      -2.850135      0.813878      2.486567
  H      -6.338208     -5.135582      6.029700
  H     -10.154119     -3.128349      5.795229
  H      -9.848174     -2.926138      3.319265
  H      -1.498106     -3.359274      5.711394
  H      -1.544497     -3.378399     10.025442
  H      -3.059515     -5.354340      9.977486
  N      -4.455185     -2.922051      5.191979
  H      -4.142347     -2.848030      6.163868
  H      -5.177207     -2.219136      5.004691
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.816224422710
  N      -2.576931     -3.805599      2.635124
  C      -2.125783     -4.707877      1.571439
  C      -2.218015     -6.131680      2.077334
  N      -3.481495     -6.304002      2.845159
  C      -4.637771     -6.596171      1.963217
  C      -5.906845     -6.351844      2.746902
  N      -5.751905     -5.106783      3.511764
  Mo     -3.988991     -4.325866      3.953104
  N      -3.065310     -5.390103      5.336523
  C      -2.527308     -6.728015      5.043467
  C      -3.315930     -7.332745      3.905205
  H      -2.589285     -7.386522      5.920911
  H      -1.453637     -6.632097      4.797636
  H      -4.309674     -7.611818      4.275200
  H      -2.825825     -8.232984      3.499853
  H      -6.763845     -6.292657      2.063304
  H      -6.118532     -7.175404      3.452430
  H      -4.588641     -5.904868      1.110415
  H      -4.589768     -7.629585      1.580951
  H      -1.090374     -4.478278      1.275437
  H      -2.752293     -4.552730      0.674611
  H      -1.383371     -6.323254      2.763146
  H      -2.163950     -6.866426      1.257948
  C      -2.029074     -2.514553      2.661040
  C      -0.644643     -2.358507      2.824695
  C      -0.070037     -1.090064      2.915896
  C       1.389894     -0.919098      3.156634
  O       1.986205      0.125169      2.993024
  C       2.143765     -2.139670      3.747832
  O       1.701349     -2.832466      4.620975
  Cl      3.768012     -2.335725      3.083482
  C      -0.864194      0.063266      2.780928
  C      -2.227356     -0.068377      2.583803
  C      -2.826219     -1.342903      2.536541
  C      -4.264768     -1.474706      2.334454
  O      -4.973230     -2.435096      2.568866
  F      -4.846975     -0.369966      1.818386
  C      -6.946206     -4.580061      4.062513
  C      -7.121986     -4.654861      5.450322
  C      -8.253930     -4.124988      6.074009
  C      -8.424446     -4.185486      7.546051
  O      -9.418694     -3.815543      8.142502
  C      -7.217136     -4.652274      8.384572
  O      -6.150986     -4.102286      8.377763
  Cl     -7.598570     -6.016735      9.444049
  C      -9.261775     -3.522703      5.302782
  C      -9.092511     -3.420337      3.933657
  C      -7.943415     -3.923617      3.288663
  C      -7.866154     -3.593324      1.843166
  O      -8.593030     -2.858725      1.241491
  F      -6.839478     -4.210633      1.170385
  C      -2.710425     -4.883130      6.609911
  C      -1.868894     -3.764744      6.663954
  C      -1.480767     -3.204907      7.886906
  C      -0.616162     -1.994020      7.961133
  O       0.029299     -1.686604      8.941143
  C      -0.669721     -1.024242      6.744933
  O      -1.633900     -0.877804      6.049100
  Cl      0.797513     -0.050283      6.572657
  C      -1.891986     -3.799990      9.088837
  C      -2.722387     -4.910965      9.053910
  C      -3.160029     -5.452209      7.832255
  C      -4.164479     -6.535768      7.841854
  O      -4.866235     -6.918989      6.946387
  F      -4.263613     -7.130834      9.068784
  H      -0.034101     -3.254569      2.930695
  H      -0.395601      1.044334      2.851635
  H      -2.854641      0.816763      2.486078
  H      -6.342088     -5.149921      6.027676
  H     -10.149033     -3.123826      5.794272
  H      -9.840097     -2.917177      3.320575
  H      -1.507025     -3.350892      5.722972
  H      -1.571493     -3.369039     10.037202
  H      -3.077302     -5.352681      9.983501
  N      -4.456357     -2.918277      5.189681
  H      -4.160541     -2.849937      6.167193
  H      -5.153342     -2.195616      4.984391
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.482092931213
  N      -2.573372     -3.797601      2.652110
  C      -2.129716     -4.698099      1.579731
  C      -2.213286     -6.125419      2.078721
  N      -3.474177     -6.310116      2.848956
  C      -4.632309     -6.609767      1.971002
  C      -5.901524     -6.364561      2.756263
  N      -5.750380     -5.115233      3.519630
  Mo     -3.989620     -4.327002      3.963116
  N      -3.062269     -5.387723      5.343144
  C      -2.518923     -6.726907      5.051322
  C      -3.299862     -7.337779      3.909929
  H      -2.580581     -7.383801      5.929972
  H      -1.445041     -6.625942      4.808193
  H      -4.292345     -7.626168      4.276445
  H      -2.800504     -8.233400      3.505512
  H      -6.760007     -6.308379      2.074234
  H      -6.110532     -7.186942      3.464136
  H      -4.586455     -5.924609      1.113031
  H      -4.583226     -7.645650      1.594961
  H      -1.097389     -4.464712      1.275771
  H      -2.764494     -4.541051      0.689026
  H      -1.375882     -6.315684      2.761638
  H      -2.156116     -6.854859      1.254639
  C      -2.028688     -2.503457      2.664544
  C      -0.643736     -2.345479      2.822865
  C      -0.070032     -1.075994      2.901369
  C       1.391311     -0.904433      3.133101
  O       1.981502      0.147650      2.998949
  C       2.160546     -2.139719      3.670892
  O       1.750606     -2.843777      4.550371
  Cl      3.755870     -2.330080      2.935948
  C      -0.865567      0.075886      2.764519
  C      -2.229050     -0.058461      2.567443
  C      -2.826115     -1.333956      2.527330
  C      -4.265711     -1.468008      2.316768
  O      -4.975958     -2.423932      2.562399
  F      -4.841111     -0.370644      1.779605
  C      -6.949303     -4.588874      4.063527
  C      -7.130880     -4.671617      5.450884
  C      -8.259888     -4.135891      6.074841
  C      -8.429720     -4.193658      7.546662
  O      -9.408610     -3.791664      8.147548
  C      -7.225741     -4.672557      8.383571
  O      -6.164907     -4.114071      8.404485
  Cl     -7.617510     -6.052430      9.422248
  C      -9.261197     -3.522505      5.302634
  C      -9.086979     -3.413944      3.934617
  C      -7.938424     -3.921267      3.290927
  C      -7.848551     -3.579969      1.848831
  O      -8.544403     -2.809133      1.255865
  F      -6.850858     -4.236199      1.168759
  C      -2.712530     -4.883431      6.622025
  C      -1.868984     -3.766955      6.686626
  C      -1.494871     -3.209620      7.915332
  C      -0.635810     -1.995187      7.998970
  O       0.000325     -1.683333      8.983711
  C      -0.654656     -1.041417      6.769339
  O      -1.614596     -0.872523      6.072792
  Cl      0.846048     -0.122175      6.584809
  C      -1.919397     -3.805669      9.111909
  C      -2.750767     -4.915719      9.065886
  C      -3.175990     -5.453538      7.838377
  C      -4.185593     -6.533286      7.836215
  O      -4.884439     -6.906516      6.934316
  F      -4.295157     -7.133177      9.059462
  H      -0.033054     -3.240759      2.936458
  H      -0.397537      1.057694      2.830487
  H      -2.857272      0.825356      2.462298
  H      -6.353207     -5.171096      6.028374
  H     -10.147444     -3.118417      5.792097
  H      -9.830154     -2.902325      3.322977
  H      -1.497903     -3.348818      5.751040
  H      -1.610043     -3.375407     10.064438
  H      -3.116980     -5.358800      9.990600
  N      -4.456580     -2.911693      5.189085
  H      -4.177092     -2.851174      6.172238
  H      -5.129674     -2.169330      4.974348
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.819260105460
  N      -2.569914     -3.789715      2.670036
  C      -2.133939     -4.688483      1.588931
  C      -2.209183     -6.119387      2.080701
  N      -3.467552     -6.316667      2.852997
  C      -4.627295     -6.623959      1.978898
  C      -5.896820     -6.377746      2.765461
  N      -5.749563     -5.124201      3.527464
  Mo     -3.991008     -4.328447      3.973200
  N      -3.059990     -5.385497      5.349830
  C      -2.511501     -6.726129      5.059425
  C      -3.284630     -7.343152      3.914937
  H      -2.573045     -7.381180      5.939424
  H      -1.437426     -6.620307      4.819012
  H      -4.275801     -7.640845      4.277841
  H      -2.776000     -8.234047      3.511529
  H      -6.756611     -6.324455      2.084817
  H      -6.103439     -7.198950      3.475574
  H      -4.584521     -5.945229      1.115635
  H      -4.577046     -7.662361      1.609356
  H      -1.104690     -4.451526      1.277158
  H      -2.776834     -4.529301      0.704409
  H      -1.369204     -6.308508      2.760875
  H      -2.148783     -6.843277      1.251797
  C      -2.028444     -2.492560      2.669002
  C      -0.643058     -2.332651      2.822717
  C      -0.070453     -1.062194      2.888982
  C       1.392054     -0.890200      3.112960
  O       1.977023      0.168289      3.008471
  C       2.175023     -2.138433      3.597906
  O       1.797224     -2.854331      4.481727
  Cl      3.739834     -2.320102      2.795923
  C      -0.867243      0.088256      2.749938
  C      -2.230921     -0.048834      2.552155
  C      -2.826063     -1.325285      2.518819
  C      -4.266512     -1.461802      2.299004
  O      -4.978502     -2.413143      2.555694
  F      -4.834801     -0.372344      1.740483
  C      -6.953293     -4.597719      4.063471
  C      -7.141573     -4.688254      5.450245
  C      -8.267698     -4.146118      6.073800
  C      -8.437821     -4.201137      7.545299
  O      -9.400915     -3.767845      8.149661
  C      -7.237029     -4.690642      8.381271
  O      -6.181909     -4.124433      8.429199
  Cl     -7.639701     -6.083157      9.401988
  C      -9.261689     -3.521301      5.300073
  C      -9.081736     -3.406853      3.933339
  C      -7.933619     -3.918787      3.291675
  C      -7.830228     -3.567216      1.853095
  O      -8.493648     -2.761998      1.268730
  F      -6.862623     -4.260671      1.165945
  C      -2.713447     -4.883745      6.633630
  C      -1.867405     -3.769589      6.707301
  C      -1.503901     -3.215810      7.941033
  C      -0.649407     -1.998516      8.032269
  O      -0.014855     -1.686498      9.017994
  C      -0.644154     -1.055294      6.794829
  O      -1.605935     -0.857388      6.108897
  Cl      0.888119     -0.194757      6.588310
  C      -1.938914     -3.813241      9.132865
  C      -2.772494     -4.921399      9.077173
  C      -3.188580     -5.454841      7.844657
  C      -4.204019     -6.530008      7.832405
  O      -4.901639     -6.892659      6.925316
  F      -4.322665     -7.134327      9.052163
  H      -0.032251     -3.227030      2.944348
  H      -0.399852      1.070774      2.811660
  H      -2.860070      0.833565      2.439364
  H      -6.366620     -5.192319      6.028353
  H     -10.146969     -3.111532      5.786955
  H      -9.819958     -2.886643      3.322763
  H      -1.488930     -3.346974      5.776594
  H      -1.638566     -3.383990     10.088709
  H      -3.148237     -5.365868      9.997541
  N      -4.458195     -2.905865      5.188636
  H      -4.195089     -2.853332      6.177080
  H      -5.107318     -2.144783      4.965471
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.815750554621
  N      -2.577632     -3.814742      2.650708
  C      -2.144218     -4.707546      1.578822
  C      -2.224920     -6.128255      2.086548
  N      -3.478614     -6.301599      2.863521
  C      -4.637268     -6.600466      1.990972
  C      -5.901877     -6.354327      2.774803
  N      -5.742834     -5.108816      3.526800
  Mo     -3.984022     -4.329356      3.969547
  N      -3.059226     -5.389121      5.350122
  C      -2.514415     -6.717238      5.056045
  C      -3.301637     -7.325036      3.921778
  H      -2.571477     -7.376846      5.932759
  H      -1.441917     -6.613579      4.809602
  H      -4.291236     -7.614364      4.294696
  H      -2.804284     -8.220270      3.515256
  H      -6.760859     -6.297618      2.093961
  H      -6.110870     -7.172789      3.486262
  H      -4.592593     -5.916300      1.132478
  H      -4.589742     -7.636471      1.617584
  H      -1.115177     -4.473998      1.265867
  H      -2.787436     -4.551773      0.694421
  H      -1.383799     -6.317370      2.765258
  H      -2.175725     -6.862168      1.266734
  C      -2.034393     -2.522475      2.664101
  C      -0.651972     -2.359052      2.828388
  C      -0.079652     -1.086172      2.895399
  C       1.379146     -0.895315      3.128539
  O       1.951824      0.166902      2.994773
  C       2.170971     -2.112468      3.664968
  O       1.790874     -2.808481      4.564589
  Cl      3.743433     -2.313150      2.885127
  C      -0.878569      0.060150      2.732860
  C      -2.238813     -0.079706      2.531449
  C      -2.833615     -1.356837      2.512066
  C      -4.267814     -1.495039      2.306337
  O      -4.976205     -2.448121      2.560938
  F      -4.848877     -0.403619      1.758068
  C      -6.933030     -4.574045      4.073635
  C      -7.117455     -4.648962      5.457398
  C      -8.243781     -4.102173      6.074678
  C      -8.407939     -4.153871      7.545493
  O      -9.385643     -3.755150      8.152424
  C      -7.231737     -4.701239      8.371353
  O      -6.148502     -4.184283      8.404934
  Cl     -7.651301     -6.142496      9.307586
  C      -9.239205     -3.484310      5.302046
  C      -9.060514     -3.380450      3.934683
  C      -7.915260     -3.898540      3.296548
  C      -7.813510     -3.554057      1.856675
  O      -8.484709     -2.761624      1.265276
  F      -6.831381     -4.231764      1.176775
  C      -2.721773     -4.889833      6.624805
  C      -1.892992     -3.764718      6.690813
  C      -1.520855     -3.206815      7.919610
  C      -0.665424     -1.991939      8.010409
  O      -0.079495     -1.658355      9.019587
  C      -0.680454     -1.035923      6.784577
  O      -1.630974     -0.873679      6.070004
  Cl      0.814736     -0.107622      6.612455
  C      -1.940669     -3.810689      9.114567
  C      -2.754218     -4.932892      9.067168
  C      -3.172424     -5.474015      7.839165
  C      -4.152490     -6.578493      7.833706
  O      -4.846863     -6.964386      6.934101
  F      -4.231331     -7.199068      9.048778
  H      -0.040439     -3.250969      2.950354
  H      -0.413662      1.043738      2.783155
  H      -2.867786      0.800608      2.410137
  H      -6.347653     -5.154020      6.038395
  H     -10.121310     -3.073217      5.791443
  H      -9.795130     -2.863516      3.318248
  H      -1.529248     -3.345888      5.752859
  H      -1.630681     -3.383305     10.069059
  H      -3.108703     -5.385918      9.990904
  N      -4.442755     -2.909243      5.196653
  H      -4.175799     -2.853817      6.183214
  H      -5.096673     -2.156536      4.961380
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668066-znLK/orca E -7996.816562478136
  N      -2.572979     -3.803204      2.658407
  C      -2.141388     -4.698697      1.581602
  C      -2.221507     -6.124003      2.081557
  N      -3.477592     -6.307669      2.856601
  C      -4.636801     -6.607754      1.982700
  C      -5.903572     -6.363559      2.769552
  N      -5.747353     -5.118430      3.531261
  Mo     -3.986389     -4.331131      3.969588
  N      -3.051613     -5.391066      5.342445
  C      -2.510546     -6.726922      5.050605
  C      -3.297499     -7.335153      3.913918
  H      -2.572528     -7.382206      5.930280
  H      -1.437301     -6.627987      4.804787
  H      -4.287346     -7.626028      4.285323
  H      -2.798590     -8.228531      3.504641
  H      -6.763008     -6.304279      2.089135
  H      -6.112117     -7.186446      3.476713
  H      -4.593732     -5.922782      1.124599
  H      -4.587304     -7.643630      1.607830
  H      -1.111806     -4.466384      1.268379
  H      -2.785480     -4.539387      0.698246
  H      -1.381094     -6.314179      2.760745
  H      -2.168170     -6.853094      1.257291
  C      -2.029686     -2.510126      2.667241
  C      -0.644499     -2.348447      2.820482
  C      -0.071327     -1.076768      2.887456
  C       1.390313     -0.892948      3.111114
  O       1.971279      0.161250      2.955183
  C       2.175424     -2.110165      3.666276
  O       1.778615     -2.808383      4.556315
  Cl      3.766229     -2.298401      2.922440
  C      -0.869964      0.071921      2.740594
  C      -2.233215     -0.066109      2.551017
  C      -2.828888     -1.342560      2.526054
  C      -4.266360     -1.480119      2.320436
  O      -4.973489     -2.436115      2.572693
  F      -4.846481     -0.389647      1.773741
  C      -6.942203     -4.581262      4.071199
  C      -7.134144     -4.668832      5.455604
  C      -8.261677     -4.123978      6.073297
  C      -8.440178     -4.188539      7.543639
  O      -9.432477     -3.812841      8.139367
  C      -7.242449     -4.680966      8.381337
  O      -6.168575     -4.145921      8.387568
  Cl     -7.648319     -6.056144      9.418859
  C      -9.251503     -3.496903      5.298721
  C      -9.067884     -3.385815      3.932116
  C      -7.921391     -3.903477      3.294665
  C      -7.821913     -3.567371      1.852407
  O      -8.513186     -2.799729      1.250903
  F      -6.819781     -4.226821      1.182524
  C      -2.708011     -4.890952      6.620383
  C      -1.866621     -3.774758      6.686824
  C      -1.498526     -3.215535      7.916541
  C      -0.636447     -2.004120      8.003901
  O      -0.015676     -1.687592      8.996817
  C      -0.663248     -1.043629      6.779543
  O      -1.618015     -0.888829      6.070879
  Cl      0.825136     -0.104033      6.606178
  C      -1.930436     -3.809409      9.111476
  C      -2.760050     -4.920483      9.063273
  C      -3.177104     -5.461305      7.834581
  C      -4.175750     -6.550331      7.826698
  O      -4.856120     -6.940617      6.917930
  F      -4.304273     -7.135766      9.054908
  H      -0.032327     -3.241406      2.936180
  H      -0.404055      1.055120      2.794673
  H      -2.862619      0.815704      2.439653
  H      -6.365240     -5.176364      6.036813
  H     -10.135743     -3.085969      5.785262
  H      -9.801332     -2.865379      3.316675
  H      -1.491565     -3.359480      5.752053
  H      -1.623793     -3.380211     10.065734
  H      -3.128780     -5.363213      9.986762
  N      -4.451465     -2.924037      5.207184
  H      -4.167593     -2.872601      6.189746
  H      -5.131376     -2.183976      5.007080
