77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.559197066833
  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
  N      -5.775582     -3.144767      6.591333
  H      -6.661509     -3.635431      6.755825
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.642247613318
  N      -2.649632     -3.910314      2.750286
  C      -2.192173     -4.663377      1.595730
  C      -2.281799     -6.128539      1.985804
  N      -3.533395     -6.315124      2.759971
  C      -4.636504     -6.671773      1.839039
  C      -5.935299     -6.501847      2.615683
  N      -5.698225     -5.361758      3.468002
  Mo     -4.092181     -4.447812      3.945905
  N      -3.070305     -5.503183      5.165986
  C      -2.559005     -6.852118      4.919950
  C      -3.335889     -7.411703      3.739047
  H      -2.692313     -7.498361      5.793766
  H      -1.476613     -6.781236      4.726755
  H      -4.306436     -7.762526      4.102184
  H      -2.807459     -8.248683      3.268173
  H      -6.780585     -6.350062      1.936268
  H      -6.175603     -7.378804      3.236880
  H      -4.628817     -5.970532      0.997782
  H      -4.513320     -7.695278      1.466929
  H      -1.166576     -4.396513      1.317659
  H      -2.844746     -4.429495      0.738658
  H      -1.424760     -6.383322      2.616354
  H      -2.275286     -6.778660      1.104329
  C      -2.161843     -2.613643      2.860724
  C      -0.801578     -2.401774      3.043606
  C      -0.282506     -1.112207      3.099922
  C       1.126933     -0.868443      3.475647
  O       1.775916      0.090991      3.106845
  C       1.690420     -1.873164      4.469660
  O       1.039392     -2.694425      5.071824
  Cl      3.398597     -1.678827      4.742753
  C      -1.119049     -0.009851      2.834706
  C      -2.469430     -0.193015      2.638484
  C      -3.028065     -1.487826      2.703169
  C      -4.425380     -1.744114      2.647192
  O      -4.971846     -2.825251      2.933414
  F      -5.250053     -0.715412      2.384624
  C      -6.753434     -4.612604      3.975324
  C      -6.858488     -4.563124      5.372195
  C      -7.869664     -3.819928      6.018296
  C      -7.978501     -3.714921      7.513375
  O      -9.035718     -3.459941      8.081351
  C      -6.689952     -3.834056      8.323964
  O      -5.516480     -3.783260      7.860004
  Cl     -6.951637     -3.970981     10.025213
  C      -8.834893     -3.175810      5.225644
  C      -8.742574     -3.213074      3.850359
  C      -7.696275     -3.888437      3.192891
  C      -7.631698     -3.705582      1.742963
  O      -8.434897     -3.207447      1.018428
  F      -6.444793     -4.146142      1.185013
  C      -2.599011     -4.974539      6.392066
  C      -1.657839     -3.944804      6.388786
  C      -1.212313     -3.382923      7.592016
  C      -0.409019     -2.133843      7.626514
  O       0.472365     -1.898151      8.427115
  C      -0.908664     -1.071537      6.663246
  O      -1.881536     -1.153319      5.951237
  Cl      0.001698      0.419279      6.753600
  C      -1.607963     -3.941518      8.810624
  C      -2.529037     -4.968356      8.829981
  C      -3.070601     -5.464713      7.638811
  C      -4.202522     -6.387092      7.665643
  O      -4.854702     -6.796424      6.746910
  F      -4.548130     -6.769161      8.924099
  H      -0.144818     -3.256699      3.137591
  H      -0.682403      0.979885      2.821539
  H      -3.123174      0.651855      2.466746
  H      -6.219337     -5.226413      5.946689
  H      -9.636947     -2.641810      5.717360
  H      -9.470366     -2.694417      3.239432
  H      -1.247493     -3.586602      5.450644
  H      -1.214587     -3.532312      9.731674
  H      -2.868241     -5.374614      9.773524
  N      -5.112331     -3.615223      5.598592
  N      -5.697057     -3.085464      6.571734
  H      -6.584543     -3.552821      6.731814
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.699191558852
  N      -2.643501     -3.901935      2.744583
  C      -2.181980     -4.664730      1.592403
  C      -2.278193     -6.130432      1.982246
  N      -3.538959     -6.321132      2.751876
  C      -4.640641     -6.678672      1.825612
  C      -5.939777     -6.510324      2.597340
  N      -5.715157     -5.366522      3.452762
  Mo     -4.101892     -4.448531      3.938397
  N      -3.077830     -5.513819      5.175710
  C      -2.574681     -6.866601      4.918977
  C      -3.347066     -7.420182      3.735012
  H      -2.712627     -7.515767      5.791431
  H      -1.490442     -6.801455      4.725392
  H      -4.321576     -7.769076      4.091647
  H      -2.817312     -8.258582      3.264078
  H      -6.783402     -6.359326      1.914229
  H      -6.180533     -7.388391      3.218697
  H      -4.630116     -5.977345      0.982943
  H      -4.513463     -7.703695      1.453721
  H      -1.152991     -4.398908      1.318598
  H      -2.830225     -4.432554      0.730134
  H      -1.424942     -6.386516      2.619051
  H      -2.268110     -6.782612      1.100010
  C      -2.161772     -2.597442      2.862547
  C      -0.800516     -2.374570      3.065296
  C      -0.292104     -1.077831      3.130946
  C       1.111530     -0.816907      3.533108
  O       1.753287      0.148627      3.166655
  C       1.679702     -1.803133      4.559021
  O       1.027694     -2.619780      5.166098
  Cl      3.383670     -1.576778      4.857777
  C      -1.131647      0.021968      2.851773
  C      -2.479767     -0.171296      2.639278
  C      -3.030152     -1.470775      2.698896
  C      -4.428116     -1.728480      2.633361
  O      -4.975990     -2.808712      2.916864
  F      -5.245915     -0.702218      2.361126
  C      -6.789280     -4.628859      3.949478
  C      -6.898230     -4.579550      5.346991
  C      -7.921820     -3.847882      6.002806
  C      -8.021497     -3.728220      7.519416
  O      -9.088583     -3.483738      8.082163
  C      -6.724052     -3.790584      8.360449
  O      -5.507006     -3.713687      7.897458
  Cl     -6.981170     -3.892842     10.057421
  C      -8.898140     -3.219174      5.206697
  C      -8.801867     -3.257954      3.829414
  C      -7.741607     -3.919689      3.167263
  C      -7.690426     -3.732106      1.714037
  O      -8.514249     -3.242460      0.998926
  F      -6.501704     -4.156879      1.137396
  C      -2.597321     -4.993335      6.405999
  C      -1.632830     -3.983947      6.385168
  C      -1.155275     -3.424444      7.578084
  C      -0.309353     -2.200740      7.587504
  O       0.590497     -1.992134      8.375127
  C      -0.771145     -1.120927      6.608334
  O      -1.748235     -1.177122      5.907896
  Cl      0.217629      0.327926      6.662798
  C      -1.549810     -3.961669      8.808226
  C      -2.496743     -4.969731      8.847011
  C      -3.065431     -5.467868      7.665665
  C      -4.217563     -6.372418      7.734128
  O      -4.905194     -6.790405      6.839797
  F      -4.533435     -6.724171      9.013108
  H      -0.138946     -3.227768      3.169562
  H      -0.701035      1.018244      2.846282
  H      -3.139428      0.672180      2.461801
  H      -6.255663     -5.235214      5.928373
  H      -9.709572     -2.691750      5.697798
  H      -9.538774     -2.748284      3.216268
  H      -1.222238     -3.643488      5.437603
  H      -1.132540     -3.554202      9.723890
  H      -2.833113     -5.361565      9.801138
  N      -5.100994     -3.595153      5.559903
  N      -5.661993     -3.019280      6.517821
  H      -6.559343     -3.459700      6.669926
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.744391770825
  N      -2.630953     -3.894087      2.728843
  C      -2.176817     -4.666100      1.575670
  C      -2.275907     -6.130024      1.967151
  N      -3.537887     -6.321870      2.740935
  C      -4.644211     -6.679475      1.816527
  C      -5.939605     -6.511410      2.590638
  N      -5.722259     -5.363689      3.448235
  Mo     -4.097157     -4.443451      3.933076
  N      -3.066828     -5.517244      5.183119
  C      -2.569290     -6.871182      4.913562
  C      -3.343709     -7.420348      3.729504
  H      -2.709404     -7.523972      5.784653
  H      -1.483987     -6.809957      4.717826
  H      -4.319869     -7.766845      4.085689
  H      -2.815706     -8.260265      3.256265
  H      -6.784882     -6.360543      1.908478
  H      -6.178050     -7.390230      3.213231
  H      -4.634615     -5.978296      0.972558
  H      -4.516047     -7.705739      1.444293
  H      -1.146289     -4.403524      1.299001
  H      -2.826089     -4.434046      0.713087
  H      -1.422203     -6.387318      2.604205
  H      -2.269347     -6.785279      1.085484
  C      -2.146070     -2.590616      2.848621
  C      -0.780142     -2.380170      3.042101
  C      -0.260878     -1.088952      3.115558
  C       1.152356     -0.855100      3.505546
  O       1.804921      0.107097      3.149744
  C       1.721656     -1.880728      4.505452
  O       1.059090     -2.703267      5.093350
  Cl      3.436966     -1.694705      4.784717
  C      -1.093290      0.023426      2.858124
  C      -2.446350     -0.158783      2.653539
  C      -3.006448     -1.455648      2.701193
  C      -4.409830     -1.701004      2.640076
  O      -4.966781     -2.778192      2.915816
  F      -5.214407     -0.666052      2.374457
  C      -6.811550     -4.634975      3.941244
  C      -6.911008     -4.588138      5.337085
  C      -7.928105     -3.868828      6.006777
  C      -7.993720     -3.742584      7.532575
  O      -9.055492     -3.505650      8.104884
  C      -6.686073     -3.766229      8.376179
  O      -5.451934     -3.670798      7.917564
  Cl     -6.924073     -3.840919     10.068553
  C      -8.922622     -3.248431      5.221246
  C      -8.838785     -3.287855      3.842137
  C      -7.774589     -3.939358      3.166303
  C      -7.742709     -3.750407      1.711488
  O      -8.584058     -3.268530      1.008762
  F      -6.556270     -4.166525      1.117264
  C      -2.593233     -4.992701      6.417920
  C      -1.650548     -3.959864      6.409287
  C      -1.197486     -3.395124      7.610527
  C      -0.386471     -2.146396      7.638410
  O       0.499205     -1.925001      8.437218
  C      -0.870223     -1.053330      6.667312
  O      -1.838051     -1.127347      5.961988
  Cl      0.087784      0.422192      6.757384
  C      -1.585689     -3.949129      8.835869
  C      -2.509693     -4.982106      8.861077
  C      -3.059481     -5.485534      7.671681
  C      -4.192635     -6.420202      7.733705
  O      -4.867740     -6.854911      6.836349
  F      -4.499637     -6.782727      9.014543
  H      -0.125118     -3.242525      3.133827
  H      -0.654453      1.018758      2.860529
  H      -3.102094      0.693650      2.490621
  H      -6.261644     -5.237150      5.919865
  H      -9.734494     -2.725062      5.721415
  H      -9.587838     -2.783888      3.235170
  H      -1.239797     -3.597514      5.466744
  H      -1.185705     -3.535012      9.759243
  H      -2.844656     -5.388096      9.811971
  N      -5.054991     -3.566947      5.520007
  N      -5.595087     -2.955163      6.455351
  H      -6.511908     -3.367077      6.606326
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.782571491778
  N      -2.622947     -3.885496      2.721431
  C      -2.171537     -4.665359      1.569891
  C      -2.275166     -6.128248      1.961171
  N      -3.540222     -6.323779      2.733651
  C      -4.648121     -6.682317      1.809591
  C      -5.941827     -6.516826      2.584571
  N      -5.735282     -5.365320      3.444263
  Mo     -4.099986     -4.440745      3.929279
  N      -3.065967     -5.522116      5.189958
  C      -2.574700     -6.877138      4.910828
  C      -3.347610     -7.421785      3.725997
  H      -2.716869     -7.532732      5.780394
  H      -1.488671     -6.820097      4.713574
  H      -4.326362     -7.765967      4.078379
  H      -2.820236     -8.262728      3.251917
  H      -6.787655     -6.368024      1.902050
  H      -6.177023     -7.396882      3.207629
  H      -4.638374     -5.981569      0.964695
  H      -4.517170     -7.709242      1.437358
  H      -1.138955     -4.405687      1.294450
  H      -2.818253     -4.433531      0.704546
  H      -1.423803     -6.387017      2.601655
  H      -2.267886     -6.785326      1.079760
  C      -2.138256     -2.581696      2.843594
  C      -0.771606     -2.373396      3.043151
  C      -0.250238     -1.082718      3.123499
  C       1.163550     -0.851811      3.520541
  O       1.818126      0.109288      3.168105
  C       1.735029     -1.879101      4.529911
  O       1.070170     -2.696793      5.119310
  Cl      3.452093     -1.690053      4.810060
  C      -1.079246      0.032172      2.867270
  C      -2.433386     -0.149100      2.658584
  C      -2.995076     -1.445026      2.699780
  C      -4.403859     -1.683733      2.636827
  O      -4.967198     -2.756681      2.908125
  F      -5.197701     -0.642141      2.368004
  C      -6.840529     -4.647350      3.932572
  C      -6.933813     -4.601006      5.327478
  C      -7.947097     -3.894114      6.005639
  C      -7.987217     -3.756745      7.534958
  O      -9.042906     -3.525588      8.113374
  C      -6.671841     -3.738625      8.382099
  O      -5.437681     -3.626799      7.935357
  Cl     -6.907797     -3.779542     10.071174
  C      -8.958311     -3.284674      5.228602
  C      -8.883549     -3.326651      3.849194
  C      -7.814995     -3.966330      3.162815
  C      -7.799775     -3.777374      1.707488
  O      -8.655097     -3.305430      1.014994
  F      -6.614164     -4.182005      1.101061
  C      -2.591215     -4.995428      6.423758
  C      -1.648123     -3.962543      6.415062
  C      -1.194199     -3.399615      7.617580
  C      -0.375846     -2.154460      7.649872
  O       0.509407     -1.943560      8.450491
  C      -0.844774     -1.045661      6.674907
  O      -1.808778     -1.110768      5.966465
  Cl      0.142254      0.416368      6.770377
  C      -1.583281     -3.952221      8.843486
  C      -2.508631     -4.985459      8.867109
  C      -3.057459     -5.489010      7.676813
  C      -4.190923     -6.426899      7.743440
  O      -4.867986     -6.865242      6.850260
  F      -4.491451     -6.785968      9.028625
  H      -0.119837     -3.239241      3.135572
  H      -0.639700      1.028643      2.875976
  H      -3.088506      0.706077      2.498796
  H      -6.276680     -5.240365      5.913265
  H      -9.771616     -2.766246      5.734416
  H      -9.643332     -2.830584      3.246836
  H      -1.234983     -3.599053      5.472707
  H      -1.183082     -3.538500      9.768562
  H      -2.844884     -5.391717      9.818632
  N      -5.019730     -3.538417      5.477081
  N      -5.548284     -2.896199      6.379367
  H      -6.484359     -3.278006      6.526663
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.816280209875
  N      -2.611312     -3.877378      2.713753
  C      -2.163954     -4.664757      1.564521
  C      -2.272278     -6.126436      1.956008
  N      -3.539632     -6.324635      2.727194
  C      -4.649995     -6.683184      1.804720
  C      -5.942349     -6.519129      2.581402
  N      -5.746302     -5.364335      3.442867
  Mo     -4.099111     -4.437502      3.925159
  N      -3.063586     -5.525978      5.195574
  C      -2.577157     -6.881052      4.908333
  C      -3.348335     -7.421394      3.722832
  H      -2.721873     -7.539347      5.776114
  H      -1.490419     -6.828187      4.710711
  H      -4.329562     -7.763002      4.071441
  H      -2.822006     -8.263612      3.248423
  H      -6.788898     -6.372521      1.898885
  H      -6.174144     -7.400269      3.204863
  H      -4.639993     -5.983106      0.958911
  H      -4.517456     -7.710697      1.432568
  H      -1.129503     -4.408755      1.289751
  H      -2.808173     -4.433192      0.696584
  H      -1.423382     -6.386938      2.599674
  H      -2.264634     -6.785386      1.075189
  C      -2.125275     -2.574060      2.836777
  C      -0.757955     -2.367370      3.038467
  C      -0.235123     -1.077279      3.125494
  C       1.179464     -0.853113      3.525594
  O       1.838829      0.105973      3.181422
  C       1.748767     -1.893868      4.532691
  O       1.077834     -2.710903      5.112992
  Cl      3.468772     -1.715564      4.811554
  C      -1.060456      0.040427      2.875855
  C      -2.415498     -0.139831      2.665472
  C      -2.977932     -1.434938      2.698736
  C      -4.392432     -1.665861      2.633915
  O      -4.963355     -2.732540      2.899464
  F      -5.173717     -0.615875      2.361431
  C      -6.863412     -4.656901      3.927982
  C      -6.949719     -4.609823      5.322723
  C      -7.957286     -3.911721      6.008128
  C      -7.974462     -3.763330      7.535453
  O      -9.021580     -3.534541      8.121030
  C      -6.651602     -3.714437      8.386074
  O      -5.434534     -3.594279      7.956340
  Cl     -6.900055     -3.728175     10.073424
  C      -8.983376     -3.311007      5.240456
  C      -8.918746     -3.357354      3.860792
  C      -7.849433     -3.988192      3.163914
  C      -7.850772     -3.800453      1.708311
  O      -8.717825     -3.337020      1.025366
  F      -6.667229     -4.196459      1.091832
  C      -2.590584     -5.001104      6.429945
  C      -1.653887     -3.962424      6.423000
  C      -1.203252     -3.399909      7.626625
  C      -0.389862     -2.151324      7.661912
  O       0.494844     -1.940209      8.461738
  C      -0.862644     -1.034449      6.687171
  O      -1.826518     -1.102210      5.980955
  Cl      0.131607      0.427173      6.785597
  C      -1.587788     -3.955713      8.852652
  C      -2.507205     -4.995001      8.874106
  C      -3.053200     -5.499949      7.682529
  C      -4.180907     -6.447458      7.753339
  O      -4.858069     -6.892570      6.864935
  F      -4.472101     -6.806852      9.042262
  H      -0.108754     -3.236138      3.129582
  H      -0.620458      1.037440      2.891677
  H      -3.070088      0.717791      2.511419
  H      -6.284479     -5.239792      5.910134
  H      -9.796150     -2.795320      5.751452
  H      -9.687897     -2.867991      3.263409
  H      -1.241942     -3.592331      5.481583
  H      -1.190123     -3.540599      9.779091
  H      -2.841277     -5.404594      9.825651
  N      -4.982006     -3.507188      5.434973
  N      -5.505770     -2.842160      6.303771
  H      -6.462314     -3.192860      6.450045
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.845585019124
  N      -2.599707     -3.868973      2.707362
  C      -2.156150     -4.662878      1.561070
  C      -2.268864     -6.123740      1.952164
  N      -3.538016     -6.324954      2.721256
  C      -4.650858     -6.682936      1.800980
  C      -5.942104     -6.520952      2.580076
  N      -5.756956     -5.363596      3.443578
  Mo     -4.097737     -4.435324      3.921085
  N      -3.062129     -5.529417      5.199438
  C      -2.579328     -6.884205      4.906014
  C      -3.348415     -7.420487      3.719302
  H      -2.726497     -7.545092      5.771818
  H      -1.491954     -6.835193      4.708783
  H      -4.332074     -7.759606      4.063823
  H      -2.823226     -8.263927      3.244850
  H      -6.789566     -6.377119      1.897867
  H      -6.169621     -7.403624      3.203342
  H      -4.640911     -5.983297      0.954602
  H      -4.517191     -7.710687      1.428511
  H      -1.120011     -4.410627      1.287125
  H      -2.797529     -4.431380      0.690536
  H      -1.422749     -6.386217      2.599044
  H      -2.260174     -6.783874      1.071732
  C      -2.112246     -2.567180      2.829401
  C      -0.744638     -2.361390      3.034122
  C      -0.220861     -1.071795      3.126760
  C       1.193845     -0.851849      3.531172
  O       1.857488      0.104555      3.192404
  C       1.760504     -1.899265      4.541789
  O       1.085013     -2.712383      5.119662
  Cl      3.482099     -1.725959      4.820392
  C      -1.042731      0.047841      2.880939
  C      -2.398367     -0.131868      2.668299
  C      -2.961015     -1.426094      2.695281
  C      -4.381023     -1.649856      2.628248
  O      -4.960118     -2.709738      2.888624
  F      -5.149740     -0.591361      2.349862
  C      -6.883275     -4.667739      3.927008
  C      -6.963201     -4.619883      5.322475
  C      -7.966941     -3.929199      6.014118
  C      -7.967700     -3.771466      7.536285
  O      -9.007050     -3.545510      8.127866
  C      -6.636571     -3.698170      8.393358
  O      -5.447993     -3.572368      7.983129
  Cl     -6.913250     -3.695117     10.081735
  C      -9.005996     -3.336670      5.255121
  C      -8.950344     -3.387313      3.875287
  C      -7.881434     -4.009820      3.169162
  C      -7.898077     -3.823063      1.713391
  O      -8.775363     -3.367375      1.039125
  F      -6.716523     -4.209930      1.088976
  C      -2.591145     -5.005502      6.433262
  C      -1.657728     -3.963866      6.427739
  C      -1.209017     -3.402107      7.632155
  C      -0.394687     -2.154221      7.669271
  O       0.490522     -1.944597      8.468106
  C      -0.865536     -1.031981      6.691676
  O      -1.829414     -1.099262      5.986500
  Cl      0.142009      0.424072      6.787185
  C      -1.592507     -3.958236      8.858479
  C      -2.509409     -4.999887      8.878252
  C      -3.052581     -5.505970      7.685477
  C      -4.177606     -6.458167      7.757190
  O      -4.854109     -6.906370      6.870920
  F      -4.465970     -6.817127      9.048397
  H      -0.098073     -3.232262      3.125676
  H      -0.602801      1.045068      2.902878
  H      -3.052279      0.727398      2.518449
  H      -6.288852     -5.240604      5.910029
  H      -9.818332     -2.823820      5.770108
  H      -9.727722     -2.904371      3.282584
  H      -1.245271     -3.590925      5.487213
  H      -1.196840     -3.542308      9.785732
  H      -2.843682     -5.410110      9.829660
  N      -4.946792     -3.476069      5.395588
  N      -5.471633     -2.792661      6.234820
  H      -6.446258     -3.113068      6.381024
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.869327841008
  N      -2.587534     -3.860850      2.702287
  C      -2.148087     -4.660763      1.559373
  C      -2.264728     -6.121098      1.949748
  N      -3.535055     -6.324984      2.716438
  C      -4.651151     -6.680765      1.799169
  C      -5.941281     -6.520643      2.581159
  N      -5.766467     -5.361755      3.447277
  Mo     -4.094506     -4.434376      3.917824
  N      -3.060737     -5.532748      5.202640
  C      -2.580292     -6.886689      4.904465
  C      -3.347392     -7.419256      3.716284
  H      -2.729814     -7.550190      5.768069
  H      -1.492359     -6.841201      4.708380
  H      -4.333332     -7.755763      4.056817
  H      -2.823810     -8.264123      3.242082
  H      -6.789745     -6.379571      1.899525
  H      -6.164442     -7.405160      3.203511
  H      -4.641101     -5.981070      0.952714
  H      -4.517731     -7.708415      1.425572
  H      -1.110538     -4.412520      1.285712
  H      -2.786646     -4.429109      0.686521
  H      -1.421566     -6.386062      2.599629
  H      -2.254662     -6.781789      1.069498
  C      -2.098053     -2.560972      2.820869
  C      -0.730057     -2.355315      3.027964
  C      -0.206271     -1.066029      3.125440
  C       1.208024     -0.849151      3.534035
  O       1.875892      0.104653      3.199925
  C       1.770841     -1.901717      4.548236
  O       1.090963     -2.710853      5.124720
  Cl      3.493667     -1.733908      4.826056
  C      -1.025283      0.055248      2.883310
  C      -2.381110     -0.124241      2.668775
  C      -2.943324     -1.417891      2.690026
  C      -4.367759     -1.635008      2.620406
  O      -4.955747     -2.687901      2.876081
  F      -5.124030     -0.568725      2.333506
  C      -6.899700     -4.678100      3.930696
  C      -6.974682     -4.629499      5.327426
  C      -7.977034     -3.944054      6.023121
  C      -7.970744     -3.780138      7.537381
  O      -9.004811     -3.558706      8.133139
  C      -6.630589     -3.693176      8.401584
  O      -5.472243     -3.563984      8.007909
  Cl     -6.944840     -3.688807     10.094741
  C      -9.025846     -3.358231      5.271229
  C      -8.977096     -3.412841      3.891420
  C      -7.909370     -4.028722      3.179150
  C      -7.938056     -3.842816      1.722892
  O      -8.823223     -3.393366      1.055397
  F      -6.757794     -4.220831      1.093875
  C      -2.592795     -5.009848      6.435984
  C      -1.662467     -3.965497      6.431350
  C      -1.215020     -3.403939      7.635806
  C      -0.398105     -2.158133      7.672322
  O       0.488858     -1.948997      8.468840
  C      -0.867172     -1.034389      6.690564
  O      -1.832564     -1.101100      5.988122
  Cl      0.153998      0.414850      6.776552
  C      -1.598085     -3.959294      8.862797
  C      -2.513083     -5.002497      8.881911
  C      -3.053405     -5.510485      7.688366
  C      -4.176023     -6.465988      7.759871
  O      -4.851589     -6.916516      6.874571
  F      -4.463948     -6.824496      9.052477
  H      -0.085540     -3.227517      3.121091
  H      -0.585943      1.052481      2.911210
  H      -3.034477      0.736075      2.523067
  H      -6.290402     -5.241369      5.913367
  H      -9.838030     -2.847839      5.788579
  H      -9.760562     -2.935313      3.302135
  H      -1.249979     -3.591302      5.491370
  H      -1.204317     -3.542115      9.790186
  H      -2.848031     -5.411999      9.833299
  N      -4.910239     -3.443840      5.357543
  N      -5.441365     -2.744841      6.173094
  H      -6.431457     -3.037139      6.318244
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.887983568868
  N      -2.575745     -3.853100      2.698255
  C      -2.140790     -4.658928      1.558923
  C      -2.260709     -6.118885      1.948651
  N      -3.531532     -6.324812      2.713074
  C      -4.651927     -6.676393      1.799595
  C      -5.940610     -6.517762      2.584775
  N      -5.774654     -5.358438      3.454219
  Mo     -4.089492     -4.434722      3.915761
  N      -3.059317     -5.535445      5.206133
  C      -2.580312     -6.888264      4.904326
  C      -3.346003     -7.417802      3.714558
  H      -2.731912     -7.554394      5.765630
  H      -1.491902     -6.845815      4.709905
  H      -4.334011     -7.751478      4.051668
  H      -2.824661     -8.264546      3.241007
  H      -6.790099     -6.379327      1.903915
  H      -6.159769     -7.404335      3.205574
  H      -4.641472     -5.975968      0.953643
  H      -4.520564     -7.703627      1.423765
  H      -1.102159     -4.415005      1.284524
  H      -2.776806     -4.426995      0.684161
  H      -1.420452     -6.386766      2.601144
  H      -2.249052     -6.779623      1.068371
  C      -2.083571     -2.555333      2.810185
  C      -0.714981     -2.350194      3.018711
  C      -0.191112     -1.061439      3.120255
  C       1.222782     -0.846975      3.532462
  O       1.894612      0.104101      3.200731
  C       1.781547     -1.901608      4.551508
  O       1.097926     -2.705129      5.130436
  Cl      3.505442     -1.739025      4.826905
  C      -1.007726      0.061586      2.881690
  C      -2.363697     -0.117300      2.665818
  C      -2.925659     -1.410506      2.681922
  C      -4.353313     -1.621887      2.609195
  O      -4.950659     -2.668020      2.861172
  F      -5.097892     -0.549476      2.310673
  C      -6.912963     -4.686989      3.939597
  C      -6.984921     -4.638269      5.337928
  C      -7.989259     -3.957499      6.035335
  C      -7.987227     -3.794631      7.541050
  O      -9.019879     -3.580963      8.138519
  C      -6.638688     -3.709965      8.410255
  O      -5.499536     -3.578374      8.024321
  Cl     -6.987891     -3.723288     10.111795
  C      -9.043971     -3.376337      5.288520
  C      -8.999173     -3.432837      3.908721
  C      -7.932572     -4.043462      3.194009
  C      -7.969073     -3.857103      1.736695
  O      -8.859797     -3.411923      1.074100
  F      -6.788771     -4.225225      1.105945
  C      -2.595365     -5.012063      6.439108
  C      -1.667716     -3.965256      6.434890
  C      -1.221720     -3.402794      7.639002
  C      -0.399581     -2.160806      7.673575
  O       0.489204     -1.952656      8.468036
  C      -0.863240     -1.038007      6.685380
  O      -1.830354     -1.102053      5.985621
  Cl      0.174540      0.401369      6.757577
  C      -1.606506     -3.955651      8.866800
  C      -2.520585     -4.999535      8.885847
  C      -3.056885     -5.510806      7.691770
  C      -4.177930     -6.468035      7.761468
  O      -4.851456     -6.920145      6.875366
  F      -4.469009     -6.825243      9.054422
  H      -0.072529     -3.223476      3.114460
  H      -0.568891      1.058577      2.915292
  H      -3.016363      0.743917      2.524181
  H      -6.289572     -5.241428      5.920326
  H      -9.857050     -2.869094      5.806897
  H      -9.786327     -2.959237      3.321231
  H      -1.254818     -3.592009      5.495068
  H      -1.215344     -3.536397      9.794067
  H      -2.857926     -5.406451      9.837279
  N      -4.871110     -3.410093      5.319970
  N      -5.410530     -2.699359      6.118203
  H      -6.411957     -2.967797      6.260858
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.903050486353
  N      -2.564782     -3.846275      2.695584
  C      -2.134396     -4.658232      1.559852
  C      -2.257364     -6.117683      1.949345
  N      -3.528254     -6.324387      2.711802
  C      -4.653807     -6.669796      1.802613
  C      -5.940802     -6.511628      2.590858
  N      -5.781550     -5.352645      3.463910
  Mo     -4.082935     -4.435695      3.914945
  N      -3.058273     -5.536900      5.210085
  C      -2.579958     -6.888501      4.905667
  C      -3.345070     -7.416041      3.714868
  H      -2.733176     -7.557045      5.764886
  H      -1.491172     -6.848512      4.713032
  H      -4.334812     -7.746671      4.049639
  H      -2.826575     -8.265228      3.242462
  H      -6.791124     -6.375466      1.910616
  H      -6.157056     -7.400152      3.209807
  H      -4.642369     -5.968121      0.957600
  H      -4.526496     -7.696487      1.423657
  H      -1.094896     -4.419077      1.283785
  H      -2.768111     -4.425926      0.683454
  H      -1.419867     -6.388713      2.604099
  H      -2.244063     -6.778292      1.068941
  C      -2.069092     -2.550401      2.798263
  C      -0.699818     -2.346657      3.007321
  C      -0.175442     -1.058719      3.112675
  C       1.238093     -0.847130      3.527894
  O       1.913947      0.101241      3.197737
  C       1.792089     -1.903535      4.550331
  O       1.104708     -2.701337      5.132197
  Cl      3.517316     -1.749011      4.821716
  C      -0.989866      0.066323      2.878150
  C      -2.345855     -0.111184      2.660961
  C      -2.908136     -1.403968      2.671790
  C      -4.337797     -1.610312      2.594514
  O      -4.944671     -2.649783      2.843632
  F      -5.071498     -0.533282      2.281827
  C      -6.923521     -4.692609      3.952414
  C      -6.995185     -4.644226      5.352524
  C      -8.004310     -3.968851      6.048621
  C      -8.014569     -3.814319      7.546281
  O      -9.048129     -3.610834      8.143862
  C      -6.660039     -3.744997      8.415657
  O      -5.528751     -3.610509      8.029653
  Cl     -7.030721     -3.790715     10.126406
  C      -9.061125     -3.390483      5.304622
  C      -9.016940     -3.446207      3.924604
  C      -7.950579     -4.052656      3.211337
  C      -7.990416     -3.865173      1.752289
  O      -8.884712     -3.423539      1.092609
  F      -6.809399     -4.224044      1.122041
  C      -2.598387     -5.012811      6.443179
  C      -1.675039     -3.962158      6.438413
  C      -1.230087     -3.397814      7.641521
  C      -0.403610     -2.158950      7.672705
  O       0.487429     -1.951029      8.464504
  C      -0.863208     -1.038802      6.678664
  O      -1.833396     -1.099899      5.983188
  Cl      0.189248      0.391230      6.734784
  C      -1.615191     -3.948772      8.870258
  C      -2.526786     -4.994721      8.890256
  C      -3.059190     -5.510477      7.696402
  C      -4.176638     -6.471393      7.765085
  O      -4.847501     -6.926344      6.878275
  F      -4.469230     -6.828375      9.057885
  H      -0.059520     -3.221034      3.106430
  H      -0.551109      1.062844      2.917598
  H      -2.997526      0.751094      2.523313
  H      -6.288674     -5.239008      5.930585
  H      -9.876305     -2.887209      5.822928
  H      -9.805443     -2.975074      3.337071
  H      -1.263845     -3.589752      5.497895
  H      -1.226626     -3.526697      9.797054
  H      -2.865367     -5.399333      9.842033
  N      -4.830979     -3.373909      5.284530
  N      -5.377853     -2.652762      6.069642
  H      -6.386831     -2.899476      6.209089
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.915385304044
  N      -2.555151     -3.840604      2.693980
  C      -2.128901     -4.658840      1.561642
  C      -2.254662     -6.117536      1.951416
  N      -3.525365     -6.323953      2.712398
  C      -4.656653     -6.661618      1.807715
  C      -5.941787     -6.502860      2.598810
  N      -5.787165     -5.344598      3.475462
  Mo     -4.075004     -4.437226      3.914899
  N      -3.057625     -5.536899      5.214105
  C      -2.579168     -6.887493      4.908013
  C      -3.344508     -7.414281      3.717050
  H      -2.733345     -7.558093      5.765508
  H      -1.490092     -6.849143      4.716977
  H      -4.335585     -7.741823      4.050785
  H      -2.829253     -8.266396      3.246208
  H      -6.792707     -6.368685      1.918909
  H      -6.156337     -7.393112      3.215901
  H      -4.643793     -5.958249      0.963979
  H      -4.535080     -7.687701      1.424864
  H      -1.088717     -4.424586      1.283187
  H      -2.760588     -4.426153      0.683799
  H      -1.419602     -6.391509      2.608091
  H      -2.239662     -6.778089      1.070882
  C      -2.055539     -2.546084      2.785488
  C      -0.685548     -2.344892      2.994387
  C      -0.159887     -1.058056      3.103629
  C       1.253610     -0.849966      3.521045
  O       1.933198      0.095798      3.191475
  C       1.803134     -1.907803      4.545422
  O       1.112377     -2.699524      5.131279
  Cl      3.530125     -1.763462      4.810880
  C      -0.972217      0.069274      2.873701
  C      -2.328177     -0.105920      2.654934
  C      -2.891565     -1.398158      2.660006
  C      -4.322297     -1.600097      2.576224
  O      -4.938399     -2.633091      2.822983
  F      -5.045854     -0.519660      2.247304
  C      -6.932137     -4.695202      3.967806
  C      -7.005964     -4.647834      5.369724
  C      -8.021848     -3.979330      6.062207
  C      -8.047740     -3.839239      7.553677
  O      -9.082696     -3.647636      8.151793
  C      -6.690206     -3.792598      8.416785
  O      -5.562671     -3.653209      8.025430
  Cl     -7.063180     -3.880801     10.135399
  C      -9.078089     -3.402364      5.319207
  C      -9.031725     -3.454528      3.938677
  C      -7.964177     -4.057266      3.229540
  C      -8.004264     -3.867969      1.768207
  O      -8.901240     -3.429663      1.110580
  F      -6.822449     -4.217887      1.138944
  C      -2.601785     -5.011980      6.447920
  C      -1.684106     -3.956259      6.442288
  C      -1.240308     -3.389394      7.644200
  C      -0.410298     -2.152898      7.671893
  O       0.482539     -1.945328      8.461678
  C      -0.865442     -1.035625      6.672718
  O      -1.838985     -1.092894      5.981571
  Cl      0.200482      0.385334      6.713223
  C      -1.624863     -3.939410      8.873660
  C      -2.532415     -4.988784      8.894827
  C      -3.060728     -5.509829      7.701556
  C      -4.172841     -6.476464      7.769936
  O      -4.840435     -6.935282      6.882607
  F      -4.465119     -6.834222      9.062327
  H      -0.047655     -3.220585      3.097115
  H      -0.532910      1.065162      2.919238
  H      -2.978532      0.757768      2.521093
  H      -6.288771     -5.234789      5.943182
  H      -9.896433     -2.903910      5.836920
  H      -9.819901     -2.984586      3.349801
  H      -1.276133     -3.584278      5.500486
  H      -1.239183     -3.514105      9.800084
  H      -2.871475     -5.391759      9.847065
  N      -4.791119     -3.336087      5.252547
  N      -5.343479     -2.604952      6.026719
  H      -6.356917     -2.833252      6.160756
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.925467106212
  N      -2.547084     -3.835976      2.693102
  C      -2.124150     -4.660457      1.563840
  C      -2.252357     -6.118163      1.954498
  N      -3.522784     -6.323626      2.714513
  C      -4.659980     -6.652400      1.814192
  C      -5.943186     -6.492234      2.607882
  N      -5.791366     -5.334900      3.487974
  Mo     -4.065771     -4.439266      3.915252
  N      -3.057152     -5.535598      5.218166
  C      -2.577767     -6.885531      4.911112
  C      -3.344086     -7.412676      3.720792
  H      -2.732118     -7.557777      5.767303
  H      -1.488538     -6.847815      4.721236
  H      -4.336149     -7.737147      4.054628
  H      -2.832259     -8.268003      3.251834
  H      -6.794465     -6.359788      1.928005
  H      -6.157117     -7.383958      3.223219
  H      -4.645318     -5.946872      0.972115
  H      -4.545366     -7.677721      1.426683
  H      -1.083491     -4.430850      1.282605
  H      -2.754057     -4.427495      0.684703
  H      -1.419352     -6.394475      2.612864
  H      -2.235555     -6.778939      1.074002
  C      -2.043774     -2.542040      2.772216
  C      -0.673029     -2.344212      2.980506
  C      -0.145466     -1.058616      3.093703
  C       1.268472     -0.854252      3.512061
  O       1.950971      0.089251      3.182012
  C       1.815008     -1.913188      4.536818
  O       1.121788     -2.698713      5.127794
  Cl      3.544409     -1.780500      4.793362
  C      -0.955980      0.071022      2.869072
  C      -2.311908     -0.101300      2.648349
  C      -2.876899     -1.392867      2.646942
  C      -4.308113     -1.591211      2.554231
  O      -4.932592     -2.618156      2.798765
  F      -5.022000     -0.508379      2.207342
  C      -6.939170     -4.695580      3.984704
  C      -7.016735     -4.650186      5.388199
  C      -8.040659     -3.989830      6.075686
  C      -8.082482     -3.868420      7.563614
  O      -9.118738     -3.689351      8.163148
  C      -6.725085     -3.848167      8.414970
  O      -5.601974     -3.701588      8.014088
  Cl     -7.083189     -3.986111     10.138845
  C      -9.094739     -3.413188      5.332370
  C      -9.044160     -3.459570      3.951246
  C      -7.973905     -4.058798      3.247589
  C      -8.012267     -3.867238      1.783819
  O      -8.911731     -3.432349      1.127809
  F      -6.829688     -4.208551      1.155443
  C      -2.605694     -5.009604      6.453249
  C      -1.694250     -3.948373      6.447080
  C      -1.252258     -3.378748      7.648021
  C      -0.418291     -2.144769      7.672982
  O       0.474993     -1.938512      8.462638
  C      -0.865779     -1.030074      6.668114
  O      -1.841874     -1.082118      5.980041
  Cl      0.214438      0.380794      6.694784
  C      -1.636919     -3.928186      8.877812
  C      -2.539803     -4.981544      8.899605
  C      -3.063153     -5.508358      7.706740
  C      -4.169397     -6.481628      7.774716
  O      -4.833034     -6.944632      6.886600
  F      -4.460890     -6.840551      9.066546
  H      -0.037648     -3.221376      3.086853
  H      -0.515730      1.066186      2.920937
  H      -2.960797      0.763987      2.518063
  H      -6.289294     -5.229449      5.956884
  H      -9.916939     -2.920177      5.849290
  H      -9.830900     -2.989805      3.360335
  H      -1.289866     -3.576704      5.503848
  H      -1.254849     -3.499527      9.804226
  H      -2.879795     -5.383120      9.852137
  N      -4.752212     -3.298139      5.224212
  N      -5.306737     -2.556806      5.989118
  H      -6.323211     -2.770038      6.116667
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.933663858029
  N      -2.540667     -3.832514      2.693022
  C      -2.120127     -4.662940      1.566458
  C      -2.250451     -6.119515      1.958593
  N      -3.520597     -6.323659      2.718086
  C      -4.663514     -6.642637      1.821709
  C      -5.944855     -6.480389      2.617681
  N      -5.794203     -5.324077      3.500893
  Mo     -4.055379     -4.441962      3.916165
  N      -3.056465     -5.533884      5.222600
  C      -2.575583     -6.883404      4.914788
  C      -3.343802     -7.411575      3.725864
  H      -2.729039     -7.556955      5.770093
  H      -1.486451     -6.845242      4.725142
  H      -4.336549     -7.732970      4.060739
  H      -2.835508     -8.270149      3.258842
  H      -6.796172     -6.349331      1.937476
  H      -6.159209     -7.373278      3.231409
  H      -4.646620     -5.934396      0.981797
  H      -4.556665     -7.666901      1.428752
  H      -1.079202     -4.437489      1.282401
  H      -2.748467     -4.429820      0.686185
  H      -1.419143     -6.397368      2.618512
  H      -2.231787     -6.780911      1.078452
  C      -2.034415     -2.538296      2.759228
  C      -0.662927     -2.343978      2.966678
  C      -0.133330     -1.059544      3.083718
  C       1.281505     -0.858481      3.501392
  O       1.965675      0.083348      3.169810
  C       1.827225     -1.918114      4.525063
  O       1.132750     -2.697217      5.122686
  Cl      3.559585     -1.797348      4.769414
  C      -0.942553      0.072097      2.865069
  C      -2.298391     -0.097396      2.641991
  C      -2.864924     -1.388261      2.633411
  C      -4.296293     -1.583899      2.529126
  O      -4.927973     -2.605383      2.771233
  F      -5.000578     -0.499510      2.162817
  C      -6.944824     -4.694067      4.002302
  C      -7.027303     -4.651635      5.406926
  C      -8.060010     -3.999544      6.088218
  C      -8.117676     -3.899054      7.574771
  O      -9.155744     -3.731227      8.174961
  C      -6.763854     -3.907156      8.412060
  O      -5.646669     -3.751514      7.998332
  Cl     -7.097193     -4.099250     10.137483
  C      -9.110589     -3.422086      5.343366
  C      -9.054059     -3.461473      3.961879
  C      -7.979907     -4.057686      3.264462
  C      -8.015097     -3.863730      1.798524
  O      -8.916787     -3.432080      1.143605
  F      -6.831725     -4.197066      1.171077
  C      -2.609527     -5.006758      6.459250
  C      -1.704796     -3.939743      6.452739
  C      -1.264883     -3.367427      7.652865
  C      -0.426477     -2.136293      7.675607
  O       0.465960     -1.931935      8.466818
  C      -0.863640     -1.024210      6.664140
  O      -1.841689     -1.070292      5.978396
  Cl      0.231757      0.375558      6.678182
  C      -1.649911     -3.916594      8.882775
  C      -2.547618     -4.974370      8.904806
  C      -3.065473     -5.507197      7.712164
  C      -4.165260     -6.487983      7.779731
  O      -4.824605     -6.955357      6.890722
  F      -4.455180     -6.848624      9.071004
  H      -0.029882     -3.222507      3.076477
  H      -0.501397      1.066543      2.923395
  H      -2.945935      0.769375      2.514909
  H      -6.290418     -5.223190      5.971255
  H      -9.936959     -2.934535      5.859112
  H      -9.838328     -2.990942      3.368394
  H      -1.304615     -3.568001      5.507992
  H      -1.271838     -3.484629      9.809353
  H      -2.888663     -5.374850      9.857470
  N      -4.714401     -3.262076      5.199488
  N      -5.266689     -2.509171      5.956235
  H      -6.285982     -2.708902      6.078186
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.940182341257
  N      -2.535819     -3.829917      2.692896
  C      -2.116670     -4.665887      1.568789
  C      -2.248550     -6.121285      1.963187
  N      -3.518345     -6.324188      2.722664
  C      -4.666605     -6.632904      1.829828
  C      -5.946133     -6.468207      2.628007
  N      -5.795439     -5.312726      3.513641
  Mo     -4.043679     -4.445229      3.917202
  N      -3.054920     -5.532340      5.227318
  C      -2.571975     -6.881482      4.918579
  C      -3.342985     -7.411069      3.731729
  H      -2.723200     -7.556134      5.773325
  H      -1.483254     -6.841651      4.727871
  H      -4.336158     -7.729377      4.068401
  H      -2.838201     -8.272748      3.266527
  H      -6.797321     -6.338471      1.947271
  H      -6.161475     -7.361905      3.240469
  H      -4.647301     -5.921352      0.992640
  H      -4.567843     -7.655718      1.430646
  H      -1.075657     -4.443898      1.282151
  H      -2.743637     -4.432932      0.687487
  H      -1.418524     -6.399460      2.624613
  H      -2.227884     -6.783926      1.083920
  C      -2.027918     -2.534559      2.746392
  C      -0.655762     -2.343180      2.952886
  C      -0.124590     -1.059662      3.074081
  C       1.291699     -0.860970      3.488774
  O       1.975759      0.080281      3.155062
  C       1.839932     -1.921552      4.508914
  O       1.146230     -2.694718      5.114655
  Cl      3.575877     -1.812609      4.735973
  C      -0.933482      0.073440      2.862897
  C      -2.289111     -0.093860      2.637088
  C      -2.856438     -1.384204      2.619942
  C      -4.287764     -1.578228      2.501230
  O      -4.925292     -2.595076      2.740125
  F      -4.982279     -0.493033      2.114374
  C      -6.948977     -4.691481      4.020065
  C      -7.036811     -4.652886      5.425310
  C      -8.078444     -4.008788      6.099830
  C      -8.151106     -3.928640      7.586242
  O      -9.191850     -3.769205      8.185192
  C      -6.803206     -3.962727      8.410120
  O      -5.693321     -3.796229      7.981419
  Cl     -7.108746     -4.209359     10.133091
  C      -9.124900     -3.430097      5.352636
  C      -9.061529     -3.462148      3.971063
  C      -7.982771     -4.055390      3.279801
  C      -8.014629     -3.859508      1.812148
  O      -8.918730     -3.431623      1.158004
  F      -6.830843     -4.185892      1.185129
  C      -2.613341     -5.004404      6.465928
  C      -1.715373     -3.931724      6.460085
  C      -1.278422     -3.357240      7.659943
  C      -0.434291     -2.129910      7.681706
  O       0.455188     -1.928095      8.477028
  C      -0.856867     -1.020619      6.661874
  O      -1.835660     -1.059625      5.976815
  Cl      0.255628      0.366126      6.665292
  C      -1.665217     -3.906292      8.889497
  C      -2.557865     -4.968356      8.910643
  C      -3.068960     -5.506993      7.717570
  C      -4.162459     -6.495202      7.783582
  O      -4.816992     -6.966317      6.893043
  F      -4.451624     -6.857960      9.074032
  H      -0.024483     -3.222733      3.065364
  H      -0.491979      1.067319      2.928269
  H      -2.935797      0.774026      2.513379
  H      -6.291082     -5.215909      5.986185
  H      -9.955409     -2.947757      5.866927
  H      -9.842870     -2.990403      3.374849
  H      -1.319199     -3.559468      5.514166
  H      -1.291957     -3.471375      9.816664
  H      -2.901050     -5.367866      9.862969
  N      -4.676839     -3.228677      5.176867
  N      -5.221771     -2.461781      5.926103
  H      -6.243720     -2.649083      6.046340
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.945270745411
  N      -2.531983     -3.828387      2.693040
  C      -2.113456     -4.669754      1.571317
  C      -2.246940     -6.123933      1.968683
  N      -3.516558     -6.325380      2.728379
  C      -4.669562     -6.623184      1.838401
  C      -5.947360     -6.455130      2.638435
  N      -5.795351     -5.300039      3.525419
  Mo     -4.030742     -4.448791      3.918968
  N      -3.052448     -5.531748      5.233172
  C      -2.567545     -6.880588      4.922831
  C      -3.342572     -7.411463      3.738570
  H      -2.715099     -7.556206      5.777359
  H      -1.479595     -6.838320      4.729234
  H      -4.336073     -7.726247      4.077695
  H      -2.841530     -8.276202      3.274909
  H      -6.798095     -6.326362      1.956835
  H      -6.164591     -7.349048      3.250200
  H      -4.647315     -5.907737      1.004496
  H      -4.579172     -7.644208      1.432379
  H      -1.072297     -4.450891      1.282786
  H      -2.738996     -4.437204      0.688938
  H      -1.417988     -6.401364      2.631796
  H      -2.224254     -6.788575      1.090890
  C      -2.023579     -2.531258      2.734449
  C      -0.650842     -2.342014      2.939753
  C      -0.118572     -1.059132      3.064461
  C       1.299796     -0.861929      3.473405
  O       1.982154      0.079642      3.136832
  C       1.853654     -1.923811      4.487914
  O       1.162567     -2.690815      5.103932
  Cl      3.593653     -1.826639      4.692427
  C      -0.927884      0.074918      2.861502
  C      -2.283237     -0.090950      2.632987
  C      -2.850590     -1.380952      2.607006
  C      -4.281762     -1.573987      2.471734
  O      -4.924171     -2.586858      2.706613
  F      -4.965877     -0.488633      2.063254
  C      -6.951744     -4.686360      4.036541
  C      -7.045621     -4.653303      5.441522
  C      -8.095751     -4.016898      6.109491
  C      -8.183349     -3.958869      7.596216
  O      -9.227598     -3.805077      8.191958
  C      -6.842412     -4.019930      8.409676
  O      -5.740291     -3.840473      7.965959
  Cl     -7.122694     -4.322297     10.125795
  C      -9.137142     -3.435336      5.359674
  C      -9.066127     -3.459379      3.978254
  C      -7.982762     -4.049880      3.292501
  C      -8.011756     -3.852519      1.823646
  O      -8.918196     -3.427975      1.170288
  F      -6.828315     -4.173826      1.196166
  C      -2.616865     -5.003022      6.473864
  C      -1.726033     -3.924350      6.468858
  C      -1.292704     -3.347325      7.668507
  C      -0.442763     -2.123849      7.689723
  O       0.441632     -1.923669      8.491252
  C      -0.848832     -1.017944      6.660246
  O      -1.827824     -1.049793      5.975240
  Cl      0.280477      0.355549      6.654874
  C      -1.681538     -3.896139      8.897705
  C      -2.568810     -4.962727      8.917857
  C      -3.072465     -5.507649      7.724247
  C      -4.159269     -6.503620      7.788812
  O      -4.808783     -6.978961      6.896889
  F      -4.447045     -6.868841      9.078590
  H      -0.020731     -3.222245      3.054287
  H      -0.486541      1.068431      2.933716
  H      -2.929553      0.777661      2.512374
  H      -6.292615     -5.207973      5.999960
  H      -9.971732     -2.958103      5.872413
  H      -9.844131     -2.985583      3.379441
  H      -1.334307     -3.551100      5.521743
  H      -1.313579     -3.457954      9.825474
  H      -2.914371     -5.361151      9.869814
  N      -4.638984     -3.198743      5.156718
  N      -5.171832     -2.417401      5.901106
  H      -6.195815     -2.593220      6.024325
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.949084420475
  N      -2.529205     -3.827608      2.692899
  C      -2.110551     -4.674176      1.573665
  C      -2.245348     -6.127234      1.974748
  N      -3.514790     -6.327546      2.734953
  C      -4.672004     -6.614267      1.847422
  C      -5.948030     -6.442300      2.649324
  N      -5.793871     -5.286649      3.536035
  Mo     -4.016593     -4.452859      3.921431
  N      -3.048443     -5.532959      5.239784
  C      -2.561613     -6.881239      4.926913
  C      -3.341886     -7.413072      3.745918
  H      -2.703647     -7.557899      5.781416
  H      -1.474889     -6.835662      4.728235
  H      -4.335575     -7.723873      4.088229
  H      -2.844861     -8.280729      3.283347
  H      -6.798316     -6.314634      1.966827
  H      -6.167333     -7.335732      3.261331
  H      -4.646750     -5.894360      1.017355
  H      -4.589835     -7.633128      1.434080
  H      -1.069146     -4.458036      1.284146
  H      -2.734577     -4.442389      0.690120
  H      -1.417179     -6.402575      2.639707
  H      -2.220429     -6.794608      1.099061
  C      -2.021769     -2.528070      2.723387
  C      -0.648676     -2.339264      2.927488
  C      -0.116583     -1.056414      3.055340
  C       1.304399     -0.858822      3.455408
  O       1.982581      0.084752      3.115777
  C       1.868075     -1.922119      4.461741
  O       1.182534     -2.683445      5.090365
  Cl      3.612450     -1.836110      4.636715
  C      -0.927662      0.077644      2.861654
  C      -2.282551     -0.088310      2.630640
  C      -2.848371     -1.378466      2.595224
  C      -4.279091     -1.571435      2.441750
  O      -4.925331     -2.581160      2.671546
  F      -4.952590     -0.486562      2.011363
  C      -6.953110     -4.679299      4.051368
  C      -7.053892     -4.652464      5.455572
  C      -8.111462     -4.022073      6.117138
  C      -8.213842     -3.983983      7.603864
  O      -9.261861     -3.831119      8.194356
  C      -6.879651     -4.069140      8.411799
  O      -5.785080     -3.875875      7.955533
  Cl     -7.141626     -4.422108     10.118120
  C      -9.147045     -3.436956      5.363984
  C      -9.068113     -3.454140      3.982819
  C      -7.980595     -4.042609      3.302320
  C      -8.007635     -3.846648      1.832412
  O      -8.916183     -3.425903      1.179282
  F      -6.825980     -4.167930      1.204061
  C      -2.619784     -5.004019      6.482734
  C      -1.736447     -3.919056      6.479800
  C      -1.307732     -3.340080      7.679823
  C      -0.451946     -2.120534      7.702179
  O       0.424416     -1.921011      8.512784
  C      -0.838005     -1.018938      6.661108
  O      -1.815295     -1.043670      5.973445
  Cl      0.308900      0.340038      6.648864
  C      -1.699211     -3.889583      8.908090
  C      -2.580630     -4.961033      8.926052
  C      -3.075737     -5.511654      7.731255
  C      -4.155050     -6.516084      7.792549
  O      -4.799099     -6.994461      6.898395
  F      -4.441731     -6.885914      9.081053
  H      -0.018587     -3.219445      3.043085
  H      -0.487621      1.071200      2.940747
  H      -2.929485      0.780263      2.513310
  H      -6.295307     -5.199096      6.012979
  H      -9.985323     -2.963712      5.874550
  H      -9.842605     -2.978257      3.381270
  H      -1.349417     -3.543602      5.531931
  H      -1.337220     -3.448658      9.836875
  H      -2.928830     -5.359224      9.877133
  N      -4.600388     -3.172980      5.138647
  N      -5.116207     -2.374842      5.878667
  H      -6.141119     -2.539112      6.011423
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.951895426781
  N      -2.527375     -3.827451      2.690703
  C      -2.107380     -4.679267      1.574494
  C      -2.242632     -6.131264      1.980402
  N      -3.511856     -6.331419      2.741326
  C      -4.672825     -6.608178      1.856234
  C      -5.946819     -6.432467      2.660603
  N      -5.790720     -5.273936      3.543999
  Mo     -4.001407     -4.457723      3.923273
  N      -3.042728     -5.536247      5.246223
  C      -2.553157     -6.883375      4.930011
  C      -3.339358     -7.416330      3.752954
  H      -2.687358     -7.561338      5.784557
  H      -1.468125     -6.833097      4.724124
  H      -4.333041     -7.722900      4.099131
  H      -2.846340     -8.286729      3.291194
  H      -6.797215     -6.307873      1.977694
  H      -6.166744     -7.324275      3.274979
  H      -4.645470     -5.883665      1.030157
  H      -4.597907     -7.624707      1.435717
  H      -1.065518     -4.465284      1.285241
  H      -2.729567     -4.449117      0.689380
  H      -1.414917     -6.402524      2.647583
  H      -2.214691     -6.802297      1.107595
  C      -2.022675     -2.524896      2.712226
  C      -0.649506     -2.334317      2.915258
  C      -0.119434     -1.050751      3.046712
  C       1.304796     -0.850378      3.434198
  O       1.975302      0.098000      3.092483
  C       1.884728     -1.916959      4.426604
  O       1.209347     -2.673947      5.070702
  Cl      3.633580     -1.839915      4.562961
  C      -0.934196      0.082149      2.864328
  C      -2.288427     -0.085863      2.631020
  C      -2.850612     -1.376924      2.584554
  C      -4.280430     -1.571173      2.411362
  O      -4.929289     -2.578987      2.634436
  F      -4.943634     -0.487454      1.959579
  C      -6.952762     -4.671844      4.063024
  C      -7.060227     -4.651915      5.466311
  C      -8.123309     -4.025703      6.123009
  C      -8.237881     -4.001457      7.609969
  O      -9.288972     -3.844856      8.194653
  C      -6.908904     -4.105334      8.418224
  O      -5.820362     -3.898282      7.953740
  Cl     -7.161286     -4.498572     10.114067
  C      -9.153687     -3.437379      5.366689
  C      -9.068143     -3.449190      3.985703
  C      -7.977200     -4.035331      3.309020
  C      -8.004365     -3.841430      1.838292
  O      -8.914524     -3.421402      1.186710
  F      -6.823993     -4.159561      1.208019
  C      -2.623540     -5.007822      6.492256
  C      -1.747079     -3.917052      6.493678
  C      -1.324980     -3.336894      7.695146
  C      -0.462388     -2.121989      7.721711
  O       0.400884     -1.922357      8.546360
  C      -0.821632     -1.025278      6.666518
  O      -1.794523     -1.041146      5.972420
  Cl      0.342510      0.318915      6.655367
  C      -1.721758     -3.887569      8.921474
  C      -2.598282     -4.963028      8.935134
  C      -3.083025     -5.518261      7.738022
  C      -4.156617     -6.529243      7.793748
  O      -4.795437     -7.008398      6.896368
  F      -4.443646     -6.905055      9.080360
  H      -0.017874     -3.213558      3.030278
  H      -0.497038      1.076333      2.951043
  H      -2.937390      0.781743      2.517981
  H      -6.296686     -5.190756      6.023368
  H      -9.994705     -2.966625      5.875151
  H      -9.839749     -2.971295      3.382128
  H      -1.363356     -3.538803      5.545920
  H      -1.367110     -3.444652      9.852107
  H      -2.951339     -5.361066      9.884503
  N      -4.561604     -3.151130      5.120492
  N      -5.056635     -2.334783      5.856338
  H      -6.080776     -2.490120      6.007426
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.953969371215
  N      -2.527389     -3.824691      2.690074
  C      -2.104717     -4.681024      1.577136
  C      -2.239693     -6.132141      1.987750
  N      -3.508783     -6.332987      2.748746
  C      -4.672457     -6.599959      1.864937
  C      -5.944609     -6.421119      2.671396
  N      -5.786946     -5.258989      3.550103
  Mo     -3.987024     -4.460033      3.927392
  N      -3.037181     -5.539365      5.253939
  C      -2.545295     -6.885108      4.933646
  C      -3.337410     -7.418159      3.760140
  H      -2.670671     -7.564797      5.788103
  H      -1.462214     -6.829973      4.719581
  H      -4.331272     -7.719893      4.109972
  H      -2.848693     -8.291139      3.298674
  H      -6.795422     -6.299889      1.988099
  H      -6.164534     -7.310858      3.288863
  H      -4.643041     -5.870113      1.043581
  H      -4.603900     -7.613774      1.436867
  H      -1.062085     -4.468653      1.289818
  H      -2.724444     -4.452734      0.690048
  H      -1.412405     -6.398324      2.657448
  H      -2.207955     -6.806825      1.117928
  C      -2.025914     -2.519397      2.704948
  C      -0.652799     -2.326501      2.906537
  C      -0.124830     -1.042134      3.039706
  C       1.303220     -0.838349      3.411104
  O       1.963779      0.116891      3.068821
  C       1.902818     -1.909208      4.385563
  O       1.240744     -2.663805      5.045515
  Cl      3.655995     -1.844532      4.472694
  C      -0.943579      0.089159      2.868107
  C      -2.297283     -0.081387      2.633592
  C      -2.855691     -1.373402      2.577535
  C      -4.284432     -1.568904      2.385327
  O      -4.935927     -2.575223      2.600707
  F      -4.937372     -0.485999      1.914264
  C      -6.951903     -4.662087      4.071210
  C      -7.067199     -4.649073      5.473006
  C      -8.136051     -4.027092      6.124700
  C      -8.263696     -4.011941      7.610901
  O      -9.317916     -3.849724      8.188411
  C      -6.939984     -4.129532      8.425211
  O      -5.854985     -3.908911      7.960054
  Cl     -7.193592     -4.557166     10.109914
  C      -9.161018     -3.436261      5.364189
  C      -9.068639     -3.444607      3.983520
  C      -7.974258     -4.028773      3.311492
  C      -8.002919     -3.845482      1.839175
  O      -8.918289     -3.439977      1.185591
  F      -6.833280     -4.191542      1.205534
  C      -2.627101     -5.012445      6.503027
  C      -1.756037     -3.917105      6.509854
  C      -1.339087     -3.337957      7.713304
  C      -0.468849     -2.128475      7.745913
  O       0.379067     -1.928790      8.586532
  C      -0.796486     -1.037545      6.675385
  O      -1.760244     -1.045939      5.968319
  Cl      0.392361      0.284313      6.659988
  C      -1.740867     -3.891344      8.937102
  C      -2.613444     -4.969900      8.945526
  C      -3.089119     -5.527301      7.745636
  C      -4.156207     -6.545320      7.794301
  O      -4.790494     -7.023021      6.893091
  F      -4.442591     -6.930223      9.078302
  H      -0.019206     -3.204553      3.020389
  H      -0.509377      1.084027      2.960803
  H      -2.948438      0.784965      2.524253
  H      -6.299740     -5.180665      6.031062
  H     -10.005214     -2.967787      5.869437
  H      -9.838359     -2.967188      3.377314
  H      -1.376263     -3.535031      5.562388
  H      -1.392020     -3.448509      9.869864
  H      -2.970281     -5.369535      9.892766
  N      -4.525692     -3.129854      5.106920
  N      -4.997377     -2.294367      5.838926
  H      -6.018786     -2.439969      6.014749
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.955317831608
  N      -2.528844     -3.826658      2.686978
  C      -2.103389     -4.687885      1.577675
  C      -2.236470     -6.137783      1.994544
  N      -3.504878     -6.339587      2.756661
  C      -4.670929     -6.601179      1.875258
  C      -5.940229     -6.418988      2.684770
  N      -5.781859     -5.248681      3.553139
  Mo     -3.973131     -4.465387      3.931293
  N      -3.030149     -5.545174      5.262006
  C      -2.535913     -6.889703      4.938826
  C      -3.333353     -7.424029      3.769000
  H      -2.652045     -7.570229      5.793850
  H      -1.454837     -6.829822      4.716318
  H      -4.327132     -7.721274      4.122830
  H      -2.848271     -8.299525      3.308388
  H      -6.792439     -6.306042      2.002407
  H      -6.157059     -7.304274      3.309819
  H      -4.641794     -5.868377      1.056460
  H      -4.606744     -7.613533      1.443042
  H      -1.060177     -4.476334      1.292062
  H      -2.721461     -4.462953      0.688800
  H      -1.408696     -6.397068      2.666338
  H      -2.201126     -6.817087      1.128438
  C      -2.031270     -2.518579      2.695927
  C      -0.658255     -2.322356      2.895611
  C      -0.133007     -1.036846      3.029492
  C       1.298517     -0.828751      3.385210
  O       1.948394      0.134152      3.043413
  C       1.920095     -1.906154      4.337199
  O       1.273643     -2.657006      5.016013
  Cl      3.675929     -1.844812      4.379685
  C      -0.956320      0.092239      2.867263
  C      -2.309535     -0.081794      2.632080
  C      -2.863801     -1.375065      2.568138
  C      -4.291379     -1.572352      2.358328
  O      -4.945248     -2.577491      2.566648
  F      -4.934836     -0.490308      1.870402
  C      -6.949442     -4.655251      4.074466
  C      -7.072016     -4.652760      5.474793
  C      -8.147378     -4.039177      6.124580
  C      -8.285891     -4.033245      7.610096
  O      -9.342736     -3.868861      8.182098
  C      -6.965781     -4.159534      8.432026
  O      -5.881935     -3.923483      7.970378
  Cl     -7.223407     -4.620178     10.105064
  C      -9.169397     -3.446807      5.362239
  C      -9.069208     -3.444593      3.982180
  C      -7.969641     -4.020132      3.311711
  C      -7.995550     -3.825072      1.840510
  O      -8.900531     -3.384584      1.194884
  F      -6.806906     -4.107386      1.211699
  C      -2.629725     -5.017829      6.513498
  C      -1.762395     -3.919107      6.523981
  C      -1.352682     -3.337114      7.728352
  C      -0.476932     -2.131394      7.766272
  O       0.352476     -1.928281      8.624660
  C      -0.772355     -1.047539      6.679793
  O      -1.730969     -1.044707      5.965619
  Cl      0.421566      0.269211      6.685466
  C      -1.761695     -3.889571      8.950587
  C      -2.631979     -4.969916      8.955681
  C      -3.098110     -5.531900      7.753985
  C      -4.163002     -6.552483      7.797753
  O      -4.794075     -7.029207      6.893773
  F      -4.452062     -6.940205      9.080379
  H      -0.022230     -3.198871      3.008496
  H      -0.525476      1.088165      2.964538
  H      -2.963313      0.782969      2.525539
  H      -6.300644     -5.178028      6.033383
  H     -10.017501     -2.983627      5.865951
  H      -9.836736     -2.963854      3.375723
  H      -1.384049     -3.536818      5.576257
  H      -1.419823     -3.444143      9.884724
  H      -2.995027     -5.367526      9.901487
  N      -4.492711     -3.113847      5.094151
  N      -4.939806     -2.262156      5.824886
  H      -5.955916     -2.399490      6.030749
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.956819893128
  N      -2.531314     -3.820181      2.686369
  C      -2.102506     -4.684373      1.579860
  C      -2.232436     -6.133567      2.001334
  N      -3.499979     -6.337424      2.763899
  C      -4.667564     -6.592571      1.883230
  C      -5.934293     -6.409041      2.695650
  N      -5.775474     -5.232632      3.555914
  Mo     -3.959850     -4.463236      3.938456
  N      -3.023090     -5.547282      5.270264
  C      -2.527218     -6.890228      4.942675
  C      -3.329167     -7.423173      3.775052
  H      -2.634935     -7.572852      5.797034
  H      -1.447972     -6.826162      4.712712
  H      -4.323139     -7.715905      4.131961
  H      -2.848110     -8.300546      3.313835
  H      -6.788587     -6.302303      2.014713
  H      -6.147642     -7.291029      3.326531
  H      -4.638408     -5.854998      1.068718
  H      -4.607040     -7.602590      1.445111
  H      -1.058714     -4.472625      1.296808
  H      -2.718885     -4.462183      0.689353
  H      -1.404009     -6.386372      2.674783
  H      -2.193269     -6.816243      1.138044
  C      -2.036073     -2.510102      2.692361
  C      -0.662561     -2.312354      2.887341
  C      -0.137631     -1.026410      3.019503
  C       1.298733     -0.815723      3.353712
  O       1.936479      0.156344      3.014391
  C       1.945692     -1.902365      4.276255
  O       1.318902     -2.651805      4.974251
  Cl      3.703221     -1.853312      4.255879
  C      -0.964196      0.101436      2.867729
  C      -2.317803     -0.074252      2.636105
  C      -2.870153     -1.367944      2.566385
  C      -4.297121     -1.564676      2.343676
  O      -4.954273     -2.568206      2.543780
  F      -4.931509     -0.480962      1.845401
  C      -6.946053     -4.644678      4.077119
  C      -7.075840     -4.649648      5.476178
  C      -8.157984     -4.044090      6.122718
  C      -8.307244     -4.042578      7.606561
  O      -9.366243     -3.874557      8.173179
  C      -6.991244     -4.176063      8.437794
  O      -5.906733     -3.926126      7.986268
  Cl     -7.259839     -4.665754     10.100080
  C      -9.177189     -3.451737      5.357083
  C      -9.071462     -3.445873      3.977380
  C      -7.967884     -4.016437      3.310234
  C      -7.998768     -3.835486      1.836985
  O      -8.914064     -3.422218      1.187705
  F      -6.831595     -4.176526      1.198309
  C      -2.633788     -5.022775      6.525807
  C      -1.766290     -3.923926      6.544294
  C      -1.364915     -3.342948      7.751714
  C      -0.480773     -2.143556      7.799635
  O       0.325441     -1.938386      8.679714
  C      -0.733995     -1.067670      6.695572
  O      -1.677088     -1.056833      5.960778
  Cl      0.482659      0.227048      6.710134
  C      -1.785921     -3.895633      8.970177
  C      -2.657461     -4.974827      8.967664
  C      -3.113143     -5.537032      7.761941
  C      -4.178892     -6.557032      7.795688
  O      -4.804555     -7.030032      6.886052
  F      -4.473429     -6.951681      9.074952
  H      -0.025049     -3.188192      2.996937
  H      -0.534857      1.097791      2.967031
  H      -2.973104      0.789798      2.533445
  H      -6.301334     -5.168054      6.037090
  H     -10.029526     -2.993242      5.857919
  H      -9.839862     -2.968805      3.369152
  H      -1.385106     -3.541193      5.598095
  H      -1.451321     -3.450957      9.907266
  H      -3.029719     -5.371677      9.910231
  N      -4.461894     -3.094223      5.087356
  N      -4.883203     -2.226384      5.815345
  H      -5.891827     -2.354985      6.056065
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.957706039853
  N      -2.536878     -3.812521      2.688073
  C      -2.103317     -4.679800      1.585264
  C      -2.227424     -6.128186      2.012532
  N      -3.493818     -6.334922      2.775410
  C      -4.662059     -6.587052      1.894817
  C      -5.926872     -6.402464      2.709156
  N      -5.768978     -5.218036      3.558691
  Mo     -3.949711     -4.459404      3.949670
  N      -3.017140     -5.547997      5.281390
  C      -2.518113     -6.888792      4.951023
  C      -3.322605     -7.421598      3.785321
  H      -2.618437     -7.572808      5.805404
  H      -1.440291     -6.820447      4.715663
  H      -4.316431     -7.711313      4.144866
  H      -2.844209     -8.300124      3.323626
  H      -6.783988     -6.303955      2.030022
  H      -6.135111     -7.279761      3.348116
  H      -4.633389     -5.846186      1.083324
  H      -4.603188     -7.595531      1.453054
  H      -1.059419     -4.465985      1.304517
  H      -2.718601     -4.462416      0.693045
  H      -1.397877     -6.373083      2.687557
  H      -2.183782     -6.814575      1.152400
  C      -2.043855     -2.500583      2.691057
  C      -0.669686     -2.300979      2.879626
  C      -0.144309     -1.014316      3.004037
  C       1.296975     -0.800254      3.313722
  O       1.920147      0.183765      2.981131
  C       1.969659     -1.893456      4.207819
  O       1.363653     -2.646851      4.919455
  Cl      3.725752     -1.873627      4.103247
  C      -0.973655      0.112032      2.858432
  C      -2.328104     -0.065607      2.634164
  C      -2.879482     -1.359768      2.565253
  C      -4.306357     -1.555772      2.336326
  O      -4.966148     -2.557728      2.530738
  F      -4.934685     -0.469817      1.832939
  C      -6.943203     -4.634718      4.077058
  C      -7.082639     -4.644836      5.474878
  C      -8.171751     -4.046346      6.115770
  C      -8.331842     -4.045610      7.597796
  O      -9.393192     -3.871503      8.157922
  C      -7.021833     -4.180695      8.441441
  O      -5.933501     -3.917171      8.007737
  Cl     -7.308097     -4.691052     10.095035
  C      -9.187542     -3.455383      5.344444
  C      -9.073447     -3.446769      3.965155
  C      -7.964472     -4.013520      3.304472
  C      -7.990118     -3.843197      1.829972
  O      -8.897933     -3.420945      1.175997
  F      -6.826037     -4.204150      1.197303
  C      -2.639637     -5.027471      6.541577
  C      -1.777087     -3.924879      6.570433
  C      -1.384978     -3.347521      7.782337
  C      -0.499407     -2.149881      7.841643
  O       0.285054     -1.939866      8.740418
  C      -0.712411     -1.086695      6.717912
  O      -1.629398     -1.083145      5.950216
  Cl      0.555685      0.156240      6.699864
  C      -1.812564     -3.907145      8.995724
  C      -2.677621     -4.991419      8.983133
  C      -3.121295     -5.551966      7.772058
  C      -4.172637     -6.586938      7.792997
  O      -4.788294     -7.059883      6.876587
  F      -4.468244     -6.995031      9.067670
  H      -0.030917     -3.176004      2.988147
  H      -0.545005      1.109003      2.954065
  H      -2.984672      0.797625      2.533288
  H      -6.307847     -5.157399      6.040765
  H     -10.044839     -3.000857      5.840343
  H      -9.840665     -2.972851      3.353072
  H      -1.395890     -3.536289      5.626660
  H      -1.484989     -3.465540      9.936679
  H      -3.051860     -5.396001      9.921593
  N      -4.439817     -3.077156      5.087386
  N      -4.838061     -2.193319      5.809767
  H      -5.838252     -2.314825      6.086519
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.958559294627
  N      -2.545135     -3.807622      2.683724
  C      -2.108723     -4.677776      1.583953
  C      -2.225214     -6.125199      2.017799
  N      -3.489039     -6.334937      2.783539
  C      -4.658699     -6.586434      1.904308
  C      -5.920526     -6.399691      2.721623
  N      -5.762439     -5.205838      3.558197
  Mo     -3.941171     -4.456484      3.958884
  N      -3.010025     -5.550682      5.289045
  C      -2.507850     -6.889268      4.955524
  C      -3.315163     -7.422335      3.792303
  H      -2.600223     -7.574379      5.810010
  H      -1.431510     -6.816812      4.714362
  H      -4.308125     -7.710117      4.155629
  H      -2.839255     -8.301492      3.329244
  H      -6.781848     -6.310253      2.046116
  H      -6.122172     -7.270909      3.370788
  H      -4.631614     -5.843891      1.094355
  H      -4.601093     -7.594355      1.461158
  H      -1.065468     -4.460952      1.303343
  H      -2.725112     -4.466069      0.691314
  H      -1.392989     -6.361857      2.692554
  H      -2.178903     -6.815411      1.160778
  C      -2.051711     -2.494651      2.686304
  C      -0.676323     -2.295550      2.867644
  C      -0.148646     -1.009288      2.988948
  C       1.297039     -0.794537      3.277421
  O       1.908018      0.201162      2.956100
  C       1.997468     -1.905528      4.125671
  O       1.418234     -2.649434      4.868260
  Cl      3.750753     -1.878116      3.967849
  C      -0.979145      0.117282      2.852984
  C      -2.334839     -0.059658      2.636911
  C      -2.887572     -1.353260      2.565880
  C      -4.315392     -1.545293      2.335423
  O      -4.978640     -2.545269      2.523559
  F      -4.938644     -0.453946      1.835267
  C      -6.939429     -4.626226      4.074172
  C      -7.085965     -4.641981      5.471245
  C      -8.181084     -4.051821      6.108715
  C      -8.347469     -4.052472      7.589291
  O      -9.409893     -3.874889      8.146157
  C      -7.042921     -4.191028      8.443423
  O      -5.949152     -3.913490      8.032209
  Cl     -7.347295     -4.724532     10.087875
  C      -9.195800     -3.462580      5.333981
  C      -9.075197     -3.449418      3.955064
  C      -7.960898     -4.010394      3.298705
  C      -7.979117     -3.842939      1.823905
  O      -8.882475     -3.419579      1.164470
  F      -6.821861     -4.233459      1.196246
  C      -2.642048     -5.033635      6.553110
  C      -1.778092     -3.932288      6.588957
  C      -1.396325     -3.353483      7.803338
  C      -0.507112     -2.158906      7.871339
  O       0.251253     -1.941204      8.790924
  C      -0.675066     -1.110362      6.726860
  O      -1.594312     -1.081734      5.962151
  Cl      0.576909      0.146850      6.763411
  C      -1.836024     -3.912089      9.013288
  C      -2.700908     -4.996436      8.994010
  C      -3.134106     -5.557989      7.779465
  C      -4.184138     -6.594603      7.791635
  O      -4.794474     -7.065159      6.870415
  F      -4.487493     -7.005100      9.063655
  H      -0.037788     -3.171126      2.972667
  H      -0.549608      1.114031      2.947573
  H      -2.991521      0.804164      2.541628
  H      -6.311270     -5.149786      6.041841
  H     -10.057588     -3.013007      5.826711
  H      -9.841854     -2.977495      3.340682
  H      -1.390991     -3.545529      5.646823
  H      -1.516137     -3.469893      9.956657
  H      -3.083175     -5.400560      9.929492
  N      -4.420255     -3.063870      5.087443
  N      -4.795671     -2.167752      5.806674
  H      -5.784944     -2.284408      6.123740
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.959299539482
  N      -2.554320     -3.796627      2.684282
  C      -2.112131     -4.667473      1.587041
  C      -2.215385     -6.114073      2.026584
  N      -3.476292     -6.331212      2.794255
  C      -4.645087     -6.588802      1.915752
  C      -5.904860     -6.404654      2.735476
  N      -5.752281     -5.198467      3.556247
  Mo     -3.934241     -4.451328      3.972287
  N      -3.002395     -5.547739      5.300896
  C      -2.492252     -6.883178      4.966026
  C      -3.296715     -7.419131      3.801693
  H      -2.579136     -7.569531      5.819791
  H      -1.416384     -6.804005      4.724467
  H      -4.288343     -7.710565      4.165894
  H      -2.818019     -8.296149      3.337382
  H      -6.770374     -6.330478      2.064174
  H      -6.095291     -7.269079      3.396926
  H      -4.622497     -5.846501      1.105517
  H      -4.583436     -7.597037      1.473954
  H      -1.070745     -4.443058      1.305647
  H      -2.731048     -4.463781      0.694414
  H      -1.379931     -6.340227      2.701016
  H      -2.163991     -6.807300      1.172155
  C      -2.062158     -2.482968      2.686425
  C      -0.685035     -2.284835      2.855710
  C      -0.153651     -0.999524      2.967495
  C       1.297714     -0.785528      3.227357
  O       1.895547      0.222507      2.918779
  C       2.029235     -1.916250      4.019883
  O       1.481230     -2.668633      4.777039
  Cl      3.771769     -1.913397      3.759616
  C      -0.985329      0.127408      2.841056
  C      -2.343408     -0.048714      2.638880
  C      -2.898694     -1.341658      2.571195
  C      -4.328814     -1.530401      2.346746
  O      -4.994082     -2.529532      2.530399
  F      -4.951295     -0.432997      1.856787
  C      -6.934118     -4.625716      4.068944
  C      -7.087202     -4.653460      5.465293
  C      -8.192512     -4.081028      6.101497
  C      -8.364690     -4.092902      7.580746
  O      -9.429441     -3.923372      8.136148
  C      -7.065738     -4.237784      8.441740
  O      -5.968092     -3.936304      8.055585
  Cl     -7.382200     -4.812704     10.071629
  C      -9.209516     -3.495777      5.326448
  C      -9.080573     -3.467200      3.948811
  C      -7.956804     -4.010415      3.293698
  C      -7.964542     -3.817834      1.821340
  O      -8.864394     -3.385074      1.163189
  F      -6.806770     -4.205494      1.192505
  C      -2.650942     -5.028609      6.569271
  C      -1.772940     -3.938343      6.614438
  C      -1.406674     -3.355753      7.832028
  C      -0.497558     -2.176659      7.912142
  O       0.218799     -1.950645      8.863205
  C      -0.599489     -1.143039      6.745947
  O      -1.489564     -1.105249      5.947292
  Cl      0.699868      0.063857      6.787254
  C      -1.878924     -3.899409      9.036710
  C      -2.759177     -4.970971      9.008073
  C      -3.177014     -5.535114      7.789309
  C      -4.249653     -6.548806      7.788761
  O      -4.849771     -7.016192      6.859130
  F      -4.576944     -6.952135      9.057084
  H      -0.046709     -3.161190      2.956506
  H      -0.553697      1.124013      2.928506
  H      -2.999996      0.815833      2.548799
  H      -6.311259     -5.157049      6.038744
  H     -10.078570     -3.059151      5.818259
  H      -9.847279     -2.994662      3.334747
  H      -1.363111     -3.565209      5.676584
  H      -1.571492     -3.454426      9.983020
  H      -3.167639     -5.360965      9.938598
  N      -4.411699     -3.053566      5.095512
  N      -4.773541     -2.154439      5.818167
  H      -5.749300     -2.277164      6.171821
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.960917204681
  N      -2.569517     -3.788571      2.685594
  C      -2.125587     -4.661070      1.589467
  C      -2.214801     -6.107239      2.034478
  N      -3.470897     -6.330608      2.807874
  C      -4.640879     -6.594013      1.931761
  C      -5.898333     -6.405868      2.752913
  N      -5.746429     -5.188450      3.559209
  Mo     -3.931837     -4.446085      3.991557
  N      -2.996857     -5.547926      5.314895
  C      -2.479546     -6.880543      4.976989
  C      -3.283062     -7.419521      3.812993
  H      -2.561068     -7.567488      5.830915
  H      -1.404336     -6.795699      4.734413
  H      -4.272224     -7.715867      4.180046
  H      -2.802006     -8.293637      3.345769
  H      -6.767439     -6.341521      2.085585
  H      -6.082606     -7.262500      3.425968
  H      -4.620700     -5.854352      1.119216
  H      -4.578321     -7.603854      1.494041
  H      -1.087483     -4.429090      1.302763
  H      -2.750442     -4.465561      0.699313
  H      -1.374287     -6.324532      2.705600
  H      -2.161886     -6.802732      1.181914
  C      -2.073439     -2.475254      2.685352
  C      -0.694181     -2.281522      2.843540
  C      -0.155924     -0.998343      2.945515
  C       1.298824     -0.787877      3.188140
  O       1.888151      0.231612      2.900027
  C       2.046807     -1.929818      3.945614
  O       1.520660     -2.676976      4.722630
  Cl      3.778387     -1.948828      3.613806
  C      -0.984649      0.131190      2.822662
  C      -2.345135     -0.040287      2.635068
  C      -2.907194     -1.330975      2.575639
  C      -4.341241     -1.510788      2.366386
  O      -5.011051     -2.506358      2.549770
  F      -4.962515     -0.404102      1.893412
  C      -6.933262     -4.616227      4.062652
  C      -7.100214     -4.644548      5.456820
  C      -8.215404     -4.077833      6.081369
  C      -8.402200     -4.092241      7.557015
  O      -9.471194     -3.918400      8.103395
  C      -7.117846     -4.249264      8.432158
  O      -6.012627     -3.934116      8.080448
  Cl     -7.461028     -4.863789     10.044601
  C      -9.226592     -3.494890      5.297339
  C      -9.083092     -3.463340      3.921944
  C      -7.951258     -4.003396      3.278865
  C      -7.943426     -3.807442      1.806483
  O      -8.823217     -3.341269      1.144305
  F      -6.786743     -4.211097      1.185734
  C      -2.647214     -5.031053      6.585936
  C      -1.775144     -3.936155      6.634684
  C      -1.412884     -3.354866      7.854426
  C      -0.510882     -2.170709      7.939449
  O       0.189169     -1.934271      8.900312
  C      -0.594008     -1.146952      6.763504
  O      -1.480716     -1.105063      5.961005
  Cl      0.740600      0.019676      6.777249
  C      -1.881311     -3.906659      9.057009
  C      -2.751641     -4.985999      9.024875
  C      -3.165568     -5.548829      7.804221
  C      -4.218961     -6.582525      7.800852
  O      -4.812478     -7.055690      6.869961
  F      -4.537068     -6.996756      9.067635
  H      -0.058901     -3.160050      2.943807
  H      -0.548083      1.126325      2.901318
  H      -2.998966      0.826700      2.549201
  H      -6.330867     -5.147407      6.039937
  H     -10.102589     -3.062875      5.780758
  H      -9.844478     -2.992307      3.300151
  H      -1.370269     -3.556933      5.697167
  H      -1.576504     -3.462804     10.004639
  H      -3.153792     -5.385173      9.954235
  N      -4.406443     -3.046328      5.113744
  N      -4.750265     -2.137931      5.834082
  H      -5.712578     -2.257484      6.222604
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.961539814840
  N      -2.585747     -3.785203      2.690202
  C      -2.141177     -4.656591      1.595034
  C      -2.217919     -6.101376      2.045560
  N      -3.470569     -6.328744      2.821499
  C      -4.639240     -6.595277      1.944942
  C      -5.894889     -6.407412      2.766216
  N      -5.742053     -5.183260      3.561397
  Mo     -3.933456     -4.446061      4.010480
  N      -2.995124     -5.552150      5.327050
  C      -2.472199     -6.880475      4.985752
  C      -3.277930     -7.419150      3.823052
  H      -2.550079     -7.567964      5.839783
  H      -1.397610     -6.792003      4.741877
  H      -4.264988     -7.718262      4.193594
  H      -2.797393     -8.291102      3.351488
  H      -6.767227     -6.349035      2.102980
  H      -6.073497     -7.258630      3.447370
  H      -4.620369     -5.855934      1.132316
  H      -4.574350     -7.605433      1.508695
  H      -1.106503     -4.417270      1.302841
  H      -2.772330     -4.468704      0.707835
  H      -1.373851     -6.311456      2.714546
  H      -2.163409     -6.798869      1.194716
  C      -2.084155     -2.474062      2.695176
  C      -0.702691     -2.286293      2.842062
  C      -0.156442     -1.005910      2.934689
  C       1.301689     -0.800058      3.159130
  O       1.883655      0.229780      2.892037
  C       2.062582     -1.949156      3.889139
  O       1.559635     -2.680353      4.695740
  Cl      3.781872     -1.987448      3.495314
  C      -0.981005      0.127138      2.815162
  C      -2.344134     -0.037974      2.644826
  C      -2.914326     -1.325755      2.594951
  C      -4.352234     -1.495825      2.405094
  O      -5.025060     -2.489687      2.585837
  F      -4.975203     -0.378844      1.956900
  C      -6.931086     -4.606428      4.054691
  C      -7.113097     -4.631772      5.446135
  C      -8.235775     -4.063815      6.056727
  C      -8.436862     -4.075425      7.527856
  O      -9.509627     -3.891757      8.064161
  C      -7.169884     -4.246284      8.416997
  O      -6.055733     -3.925325      8.102477
  Cl     -7.544201     -4.894405     10.012236
  C      -9.238025     -3.480015      5.262526
  C      -9.079115     -3.449018      3.890033
  C      -7.941559     -3.992736      3.261342
  C      -7.916230     -3.796771      1.788781
  O      -8.766108     -3.283518      1.122885
  F      -6.760668     -4.219884      1.178770
  C      -2.642982     -5.034316      6.597092
  C      -1.788754     -3.925648      6.643076
  C      -1.427353     -3.342945      7.862850
  C      -0.545601     -2.143681      7.946292
  O       0.147594     -1.891822      8.908341
  C      -0.626801     -1.133612      6.759068
  O      -1.515332     -1.097934      5.957927
  Cl      0.743160     -0.011257      6.721424
  C      -1.875738     -3.909010      9.066419
  C      -2.722282     -5.006911      9.036731
  C      -3.134866     -5.572272      7.817002
  C      -4.146917     -6.646242      7.817721
  O      -4.731447     -7.135576      6.889670
  F      -4.440175     -7.075737      9.084883
  H      -0.071043     -3.167604      2.938890
  H      -0.538251      1.120161      2.883418
  H      -2.994285      0.832110      2.564212
  H      -6.354980     -5.139109      6.040006
  H     -10.119020     -3.047773      5.736308
  H      -9.832441     -2.977620      3.258874
  H      -1.400871     -3.534394      5.703414
  H      -1.570627     -3.464002     10.013256
  H      -3.103201     -5.422637      9.967666
  N      -4.409175     -3.052518      5.140185
  N      -4.736895     -2.136356      5.858518
  H      -5.689010     -2.246359      6.272578
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.961953863020
  N      -2.580307     -3.781025      2.692459
  C      -2.128964     -4.655376      1.598740
  C      -2.203882     -6.101163      2.054629
  N      -3.463372     -6.330269      2.824296
  C      -4.628332     -6.598086      1.939363
  C      -5.890685     -6.416239      2.755707
  N      -5.742626     -5.193526      3.558698
  Mo     -3.936375     -4.447913      4.007359
  N      -2.996115     -5.549395      5.334706
  C      -2.471425     -6.880644      4.995308
  C      -3.274884     -7.420655      3.830020
  H      -2.552576     -7.567664      5.849196
  H      -1.396333     -6.792442      4.753796
  H      -4.263169     -7.719439      4.197448
  H      -2.792509     -8.293264      3.361425
  H      -6.760131     -6.355311      2.088117
  H      -6.071092     -7.271407      3.431481
  H      -4.607486     -5.856834      1.128490
  H      -4.557794     -7.606970      1.500728
  H      -1.094392     -4.413620      1.307955
  H      -2.758943     -4.472821      0.709443
  H      -1.363623     -6.306363      2.729867
  H      -2.142097     -6.801518      1.206565
  C      -2.086837     -2.463555      2.701018
  C      -0.706661     -2.262123      2.847570
  C      -0.172647     -0.975470      2.934626
  C       1.283916     -0.752827      3.153441
  O       1.854861      0.281313      2.880117
  C       2.064943     -1.900200      3.865104
  O       1.566034     -2.676300      4.631201
  Cl      3.751256     -1.997890      3.356800
  C      -1.007374      0.149473      2.812603
  C      -2.368645     -0.028599      2.643063
  C      -2.927154     -1.321348      2.596593
  C      -4.363942     -1.502167      2.402769
  O      -5.030080     -2.501962      2.581647
  F      -4.994115     -0.391113      1.951834
  C      -6.932106     -4.613539      4.051099
  C      -7.113825     -4.633740      5.442931
  C      -8.234938     -4.060975      6.051246
  C      -8.435203     -4.066267      7.523641
  O      -9.505649     -3.865134      8.058676
  C      -7.167193     -4.236299      8.413620
  O      -6.053737     -3.917457      8.094284
  Cl     -7.539537     -4.878844     10.010658
  C      -9.235043     -3.476911      5.253872
  C      -9.075213     -3.451056      3.880547
  C      -7.938770     -4.000481      3.254202
  C      -7.907627     -3.809822      1.781639
  O      -8.754317     -3.299130      1.109499
  F      -6.759506     -4.259995      1.176246
  C      -2.654325     -5.036680      6.612603
  C      -1.780549     -3.944242      6.662645
  C      -1.406986     -3.371694      7.881803
  C      -0.492225     -2.197244      7.961941
  O       0.206100     -1.960304      8.923985
  C      -0.550151     -1.187095      6.772937
  O      -1.464178     -1.095148      6.005298
  Cl      0.815505     -0.058417      6.773080
  C      -1.871412     -3.927203      9.084299
  C      -2.742822     -5.006465      9.051685
  C      -3.162366     -5.565061      7.830439
  C      -4.198773     -6.615855      7.828732
  O      -4.794644     -7.089839      6.899949
  F      -4.506355     -7.036349      9.095680
  H      -0.066035     -3.137119      2.944972
  H      -0.573610      1.146783      2.876938
  H      -3.026560      0.835409      2.559329
  H      -6.356169     -5.139632      6.038509
  H     -10.114752     -3.040045      5.725916
  H      -9.826397     -2.979193      3.247201
  H      -1.379061     -3.562867      5.724752
  H      -1.558477     -3.489749     10.032196
  H      -3.136265     -5.412997      9.981520
  N      -4.422555     -3.055767      5.136797
  N      -4.758496     -2.141768      5.856475
  H      -5.715212     -2.252122      6.260697
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.961903470775
  N      -2.565689     -3.780938      2.683381
  C      -2.110275     -4.660288      1.589113
  C      -2.188554     -6.107792      2.049510
  N      -3.455967     -6.336321      2.814609
  C      -4.620654     -6.603450      1.923851
  C      -5.889670     -6.427463      2.738556
  N      -5.745083     -5.208477      3.555208
  Mo     -3.934994     -4.452655      3.988206
  N      -2.990946     -5.545237      5.331714
  C      -2.467872     -6.883100      4.994913
  C      -3.271479     -7.425679      3.827699
  H      -2.552637     -7.569458      5.848662
  H      -1.392625     -6.796938      4.753778
  H      -4.261257     -7.721977      4.192799
  H      -2.788187     -8.300661      3.364064
  H      -6.755802     -6.361206      2.066259
  H      -6.073073     -7.289301      3.405124
  H      -4.599181     -5.859680      1.115165
  H      -4.546451     -7.610624      1.481202
  H      -1.074828     -4.420289      1.299248
  H      -2.738589     -4.480078      0.697964
  H      -1.352960     -6.309783      2.731328
  H      -2.121178     -6.811531      1.204570
  C      -2.086211     -2.456402      2.693171
  C      -0.709277     -2.241899      2.840963
  C      -0.189090     -0.950735      2.933110
  C       1.266074     -0.720748      3.149947
  O       1.839239      0.307149      2.858863
  C       2.054442     -1.890548      3.817297
  O       1.584338     -2.635233      4.632884
  Cl      3.756645     -1.915182      3.358206
  C      -1.033858      0.167046      2.817549
  C      -2.393220     -0.024138      2.641321
  C      -2.938152     -1.322309      2.586061
  C      -4.372600     -1.518295      2.376963
  O      -5.030784     -2.526004      2.552889
  F      -5.008809     -0.417315      1.913984
  C      -6.931979     -4.625806      4.056543
  C      -7.099734     -4.644166      5.451252
  C      -8.212876     -4.067034      6.069574
  C      -8.398861     -4.066870      7.547908
  O      -9.462070     -3.849563      8.091463
  C      -7.116310     -4.236795      8.425602
  O      -6.010543     -3.920479      8.073884
  Cl     -7.460788     -4.862690     10.032002
  C      -9.217643     -3.481383      5.278066
  C      -9.068833     -3.456747      3.901550
  C      -7.938656     -4.008912      3.264741
  C      -7.911285     -3.811117      1.793841
  O      -8.775411     -3.329970      1.121337
  F      -6.775768     -4.284719      1.181646
  C      -2.668188     -5.035411      6.619750
  C      -1.770725     -3.961743      6.680931
  C      -1.398127     -3.396942      7.901928
  C      -0.447987     -2.251076      7.986610
  O       0.234204     -2.021772      8.961786
  C      -0.484459     -1.231630      6.802791
  O      -1.387362     -1.126818      6.022992
  Cl      0.891734     -0.113522      6.826236
  C      -1.897183     -3.933359      9.099379
  C      -2.801795     -4.985889      9.056329
  C      -3.216502     -5.540065      7.830449
  C      -4.300581     -6.542018      7.814913
  O      -4.896385     -6.998891      6.877387
  F      -4.638115     -6.953593      9.077767
  H      -0.059326     -3.110988      2.934106
  H      -0.610033      1.168424      2.888606
  H      -3.059560      0.833770      2.558549
  H      -6.333449     -5.145809      6.039449
  H     -10.091105     -3.039234      5.757221
  H      -9.822568     -2.980210      3.274606
  H      -1.341671     -3.594198      5.748673
  H      -1.588138     -3.500356     10.050907
  H      -3.227716     -5.371256      9.981065
  N      -4.427066     -3.055484      5.112261
  N      -4.778184     -2.151097      5.839363
  H      -5.742732     -2.272065      6.223123
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.962235762131
  N      -2.571627     -3.787364      2.682596
  C      -2.121861     -4.666611      1.588427
  C      -2.196627     -6.112572      2.050139
  N      -3.459790     -6.341676      2.819747
  C      -4.626447     -6.609286      1.934074
  C      -5.891590     -6.430331      2.751724
  N      -5.744175     -5.206423      3.558228
  Mo     -3.932497     -4.460153      3.994756
  N      -2.987873     -5.555311      5.334583
  C      -2.463303     -6.889184      4.993164
  C      -3.271037     -7.431037      3.829776
  H      -2.543160     -7.576707      5.846394
  H      -1.389592     -6.800117      4.747287
  H      -4.259163     -7.727216      4.199186
  H      -2.789780     -8.305404      3.362872
  H      -6.760080     -6.368669      2.083154
  H      -6.071350     -7.287286      3.425170
  H      -4.607014     -5.866532      1.124657
  H      -4.553714     -7.617118      1.492962
  H      -1.088399     -4.425885      1.292736
  H      -2.755655     -4.488040      0.701176
  H      -1.358407     -6.312298      2.729189
  H      -2.131717     -6.817271      1.205859
  C      -2.088727     -2.465883      2.693671
  C      -0.710709     -2.255990      2.839170
  C      -0.186550     -0.966806      2.939202
  C       1.270190     -0.740607      3.152139
  O       1.833929      0.304225      2.905996
  C       2.061908     -1.911421      3.812055
  O       1.600970     -2.649353      4.638081
  Cl      3.760205     -1.940031      3.335545
  C      -1.029235      0.153691      2.832941
  C      -2.389495     -0.033092      2.658669
  C      -2.938073     -1.329431      2.596642
  C      -4.373883     -1.519308      2.392380
  O      -5.034526     -2.525047      2.564330
  F      -5.008562     -0.411944      1.942851
  C      -6.930027     -4.616865      4.054349
  C      -7.104255     -4.634061      5.447831
  C      -8.218273     -4.051039      6.060180
  C      -8.409762     -4.046028      7.537115
  O      -9.473285     -3.823318      8.078234
  C      -7.136066     -4.243241      8.417655
  O      -6.026668     -3.926328      8.078804
  Cl     -7.493741     -4.896305     10.010523
  C      -9.216558     -3.460894      5.264588
  C      -9.059794     -3.434074      3.889741
  C      -7.928609     -3.990037      3.258341
  C      -7.889048     -3.774219      1.789629
  O      -8.741164     -3.269273      1.119367
  F      -6.759921     -4.259469      1.174700
  C      -2.657958     -5.043696      6.617486
  C      -1.783632     -3.950785      6.671369
  C      -1.416687     -3.375558      7.890292
  C      -0.496536     -2.204960      7.970376
  O       0.174131     -1.950530      8.947387
  C      -0.543833     -1.198294      6.776334
  O      -1.441510     -1.121427      5.987833
  Cl      0.822327     -0.068280      6.783987
  C      -1.895149     -3.923353      9.091075
  C      -2.773865     -4.997140      9.054410
  C      -3.184221     -5.560953      7.831660
  C      -4.238823     -6.593716      7.823289
  O      -4.825138     -7.069315      6.889121
  F      -4.552435     -7.018187      9.087921
  H      -0.063622     -3.127543      2.928054
  H      -0.602780      1.153577      2.909289
  H      -3.054056      0.826993      2.584277
  H      -6.343822     -5.139513      6.040329
  H     -10.090045     -3.014729      5.740029
  H      -9.806263     -2.950138      3.259653
  H      -1.375597     -3.571343      5.734712
  H      -1.591159     -3.481989     10.040405
  H      -3.184004     -5.392470      9.982117
  N      -4.416601     -3.062142      5.118694
  N      -4.754131     -2.156689      5.848150
  H      -5.712992     -2.274202      6.245888
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.954234698004
  N      -2.564843     -3.762840      2.666001
  C      -2.098145     -4.667254      1.558889
  C      -2.168885     -6.132236      2.027890
  N      -3.448957     -6.373026      2.805600
  C      -4.629451     -6.652787      1.908582
  C      -5.909016     -6.459525      2.731419
  N      -5.766830     -5.204518      3.549801
  Mo     -3.948706     -4.435791      4.003492
  N      -2.987615     -5.559371      5.368946
  C      -2.450649     -6.919884      5.016307
  C      -3.254188     -7.474023      3.833581
  H      -2.532858     -7.607176      5.871057
  H      -1.376535     -6.826573      4.775202
  H      -4.242899     -7.774566      4.198453
  H      -2.766093     -8.346160      3.370331
  H      -6.773724     -6.402492      2.060706
  H      -6.090313     -7.310499      3.411404
  H      -4.611473     -5.914507      1.095184
  H      -4.553727     -7.662304      1.473290
  H      -1.064845     -4.423414      1.266811
  H      -2.729619     -4.494992      0.669482
  H      -1.331786     -6.325785      2.710159
  H      -2.097201     -6.837202      1.184933
  C      -2.079324     -2.424483      2.670473
  C      -0.702719     -2.223209      2.823558
  C      -0.171662     -0.939652      2.934693
  C       1.284993     -0.727669      3.159764
  O       1.857659      0.315698      2.931983
  C       2.057653     -1.908603      3.825682
  O       1.577706     -2.650103      4.636974
  Cl      3.760395     -1.956153      3.367493
  C      -1.008755      0.185114      2.831304
  C      -2.370089      0.007988      2.649925
  C      -2.933773     -1.282008      2.575407
  C      -4.384129     -1.445180      2.366232
  O      -5.071446     -2.441239      2.527912
  F      -4.994164     -0.321252      1.923274
  C      -6.966999     -4.607029      4.045404
  C      -7.144951     -4.617999      5.439943
  C      -8.265792     -4.034643      6.041774
  C      -8.467822     -4.022975      7.515263
  O      -9.535710     -3.804430      8.047345
  C      -7.205414     -4.213372      8.407418
  O      -6.094893     -3.894347      8.083694
  Cl     -7.581047     -4.864146      9.997264
  C      -9.262281     -3.451787      5.240865
  C      -9.101612     -3.429813      3.869329
  C      -7.967874     -3.983862      3.242340
  C      -7.937866     -3.763206      1.772623
  O      -8.794601     -3.254199      1.113015
  F      -6.809151     -4.227097      1.142730
  C      -2.632354     -5.071801      6.679907
  C      -1.763551     -3.975183      6.716299
  C      -1.374786     -3.395036      7.922090
  C      -0.469949     -2.210466      7.958625
  O       0.228531     -1.931714      8.908534
  C      -0.566027     -1.222367      6.745690
  O      -1.482453     -1.170228      5.973609
  Cl      0.790128     -0.082676      6.693751
  C      -1.819820     -3.949210      9.133311
  C      -2.688458     -5.033601      9.113827
  C      -3.124758     -5.599013      7.899222
  C      -4.166431     -6.643328      7.905418
  O      -4.764012     -7.119319      6.979030
  F      -4.450265     -7.080163      9.172151
  H      -0.062748     -3.098636      2.913392
  H      -0.577579      1.181962      2.916921
  H      -3.026673      0.874238      2.579644
  H      -6.387229     -5.118514      6.038497
  H     -10.138891     -3.006899      5.711164
  H      -9.847891     -2.950226      3.235809
  H      -1.383282     -3.587803      5.769981
  H      -1.499655     -3.506220     10.076171
  H      -3.072063     -5.435162     10.049865
  N      -4.451207     -3.031376      5.133850
  N      -4.800029     -2.117610      5.863005
  H      -5.759510     -2.238095      6.255756
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.958312652512
  N      -2.578601     -3.753826      2.669450
  C      -2.113333     -4.653060      1.567808
  C      -2.169158     -6.111570      2.039664
  N      -3.438649     -6.358673      2.819946
  C      -4.616756     -6.640619      1.929595
  C      -5.890586     -6.451372      2.752428
  N      -5.751456     -5.197492      3.558861
  Mo     -3.937589     -4.432499      4.018741
  N      -2.975415     -5.554619      5.372395
  C      -2.435038     -6.904624      5.018610
  C      -3.236376     -7.457391      3.839718
  H      -2.512780     -7.593351      5.872080
  H      -1.361924     -6.805070      4.776535
  H      -4.223129     -7.762178      4.206260
  H      -2.745891     -8.325980      3.372734
  H      -6.759101     -6.399965      2.085323
  H      -6.064819     -7.298150      3.438932
  H      -4.601733     -5.901732      1.116855
  H      -4.540275     -7.650075      1.494774
  H      -1.083521     -4.401602      1.270645
  H      -2.751387     -4.487407      0.682258
  H      -1.327691     -6.296582      2.718853
  H      -2.095961     -6.817583      1.197803
  C      -2.094536     -2.420134      2.667607
  C      -0.716157     -2.221008      2.807026
  C      -0.180270     -0.938304      2.906765
  C       1.279232     -0.728139      3.114054
  O       1.849650      0.316958      2.886173
  C       2.069063     -1.919516      3.735969
  O       1.622563     -2.655206      4.570996
  Cl      3.742101     -1.997593      3.178328
  C      -1.016205      0.187484      2.807269
  C      -2.379354      0.011535      2.640858
  C      -2.945398     -1.278002      2.576451
  C      -4.395518     -1.438307      2.381398
  O      -5.083019     -2.430262      2.546850
  F      -5.005959     -0.309784      1.948759
  C      -6.954464     -4.610725      4.049559
  C      -7.140519     -4.625270      5.442222
  C      -8.268416     -4.050702      6.038380
  C      -8.478210     -4.044106      7.510264
  O      -9.546355     -3.815941      8.038685
  C      -7.221448     -4.235973      8.408347
  O      -6.109957     -3.899163      8.103971
  Cl     -7.603711     -4.922591      9.983030
  C      -9.262521     -3.470259      5.232469
  C      -9.093776     -3.445555      3.861364
  C      -7.954635     -3.996588      3.241647
  C      -7.917879     -3.792483      1.769773
  O      -8.748114     -3.245424      1.106571
  F      -6.795192     -4.283652      1.150099
  C      -2.637061     -5.066156      6.680086
  C      -1.761569     -3.974875      6.732799
  C      -1.391125     -3.399231      7.948416
  C      -0.475964     -2.223786      8.012169
  O       0.198887     -1.954846      8.982154
  C      -0.510297     -1.240058      6.794098
  O      -1.406289     -1.162479      6.001187
  Cl      0.894027     -0.161172      6.755937
  C      -1.862932     -3.952930      9.149775
  C      -2.739436     -5.029338      9.112654
  C      -3.157033     -5.589367      7.889615
  C      -4.209201     -6.623259      7.874679
  O      -4.809596     -7.074840      6.938010
  F      -4.541462     -7.036930      9.137287
  H      -0.077555     -3.097761      2.895764
  H      -0.582407      1.183899      2.883981
  H      -3.035410      0.878407      2.573532
  H      -6.383207     -5.122116      6.045183
  H     -10.144884     -3.031920      5.698168
  H      -9.839722     -2.971666      3.223261
  H      -1.361969     -3.591263      5.793530
  H      -1.556831     -3.513920     10.099156
  H      -3.144047     -5.429047     10.040682
  N      -4.432202     -3.027727      5.143191
  N      -4.765002     -2.107563      5.866270
  H      -5.710530     -2.230951      6.289986
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.961460456931
  N      -2.592911     -3.748581      2.673727
  C      -2.129778     -4.643779      1.578913
  C      -2.171870     -6.095076      2.055048
  N      -3.431281     -6.346761      2.837281
  C      -4.606690     -6.631551      1.954131
  C      -5.874578     -6.443912      2.776435
  N      -5.737354     -5.190616      3.567880
  Mo     -3.927336     -4.431585      4.032714
  N      -2.965758     -5.549018      5.375794
  C      -2.425546     -6.889969      5.025547
  C      -3.223543     -7.441649      3.850317
  H      -2.502428     -7.578299      5.879299
  H      -1.352466     -6.787988      4.784499
  H      -4.209036     -7.750004      4.217263
  H      -2.730398     -8.307755      3.381686
  H      -6.746486     -6.398931      2.112359
  H      -6.043080     -7.285521      3.470555
  H      -4.594217     -5.894344      1.139843
  H      -4.530344     -7.642224      1.522159
  H      -1.103457     -4.385707      1.275721
  H      -2.774352     -4.485673      0.696758
  H      -1.326413     -6.271271      2.731745
  H      -2.096824     -6.803256      1.215104
  C      -2.110314     -2.419066      2.665342
  C      -0.730264     -2.219282      2.792651
  C      -0.192394     -0.936032      2.881241
  C       1.268837     -0.723806      3.072075
  O       1.832650      0.327968      2.856234
  C       2.076262     -1.923031      3.649736
  O       1.663721     -2.658713      4.501861
  Cl      3.716214     -2.021446      3.000790
  C      -1.028791      0.189377      2.784926
  C      -2.392742      0.012349      2.630713
  C      -2.958452     -1.277788      2.576097
  C      -4.407280     -1.437520      2.392275
  O      -5.093410     -2.426539      2.561622
  F      -5.018845     -0.306437      1.965294
  C      -6.941687     -4.611848      4.052469
  C      -7.136645     -4.631219      5.442937
  C      -8.270521     -4.064261      6.033615
  C      -8.487929     -4.062294      7.503781
  O      -9.556126     -3.824767      8.028841
  C      -7.236174     -4.259051      8.406872
  O      -6.125624     -3.904013      8.120289
  Cl     -7.623841     -4.982883      9.964668
  C      -9.261285     -3.484610      5.222614
  C      -9.082449     -3.453688      3.852054
  C      -7.936988     -3.999861      3.240014
  C      -7.882602     -3.794249      1.769392
  O      -8.691207     -3.223135      1.099627
  F      -6.767231     -4.315944      1.161525
  C      -2.645466     -5.057273      6.678690
  C      -1.760854     -3.973904      6.746550
  C      -1.408224     -3.401460      7.970138
  C      -0.478637     -2.239336      8.057843
  O       0.167419     -1.975188      9.048963
  C      -0.446411     -1.268583      6.831807
  O      -1.326231     -1.157688      6.025387
  Cl      0.997235     -0.244028      6.817528
  C      -1.910572     -3.948770      9.162131
  C      -2.796247     -5.016178      9.109278
  C      -3.194011     -5.573681      7.878978
  C      -4.254959     -6.598535      7.843603
  O      -4.812493     -7.074039      6.892406
  F      -4.582051     -7.044504      9.096458
  H      -0.091112     -3.095979      2.880957
  H      -0.594255      1.186060      2.853022
  H      -3.049545      0.878640      2.564478
  H      -6.380244     -5.125844      6.049461
  H     -10.148614     -3.051492      5.683696
  H      -9.824847     -2.979950      3.209872
  H      -1.340457     -3.596981      5.814210
  H      -1.617952     -3.512254     10.116877
  H      -3.222218     -5.411621     10.029548
  N      -4.413744     -3.024449      5.150332
  N      -4.732341     -2.098649      5.869115
  H      -5.664896     -2.224082      6.321056
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.963955007159
  N      -2.608387     -3.747959      2.677704
  C      -2.149693     -4.637895      1.587683
  C      -2.175835     -6.082467      2.067078
  N      -3.424072     -6.340361      2.853237
  C      -4.597622     -6.630115      1.978930
  C      -5.858806     -6.442613      2.801845
  N      -5.722409     -5.188433      3.575678
  Mo     -3.916675     -4.437446      4.046146
  N      -2.954305     -5.548682      5.377317
  C      -2.413043     -6.879894      5.030500
  C      -3.207937     -7.431437      3.859215
  H      -2.488539     -7.567930      5.884710
  H      -1.339901     -6.775123      4.790335
  H      -4.191046     -7.746061      4.227353
  H      -2.710733     -8.293957      3.388089
  H      -6.734360     -6.405599      2.141676
  H      -6.021307     -7.278196      3.504821
  H      -4.589204     -5.896821      1.161039
  H      -4.521275     -7.643077      1.551989
  H      -1.128254     -4.372135      1.274820
  H      -2.803508     -4.487816      0.710695
  H      -1.325059     -6.249428      2.739701
  H      -2.099413     -6.792431      1.228518
  C      -2.126366     -2.422900      2.666844
  C      -0.744399     -2.223006      2.782107
  C      -0.204916     -0.939829      2.868341
  C       1.257849     -0.726997      3.044393
  O       1.812042      0.338287      2.871061
  C       2.082212     -1.939205      3.561783
  O       1.706284     -2.685102      4.421748
  Cl      3.688976     -2.037381      2.831453
  C      -1.041915      0.186015      2.783672
  C      -2.406569      0.008965      2.639452
  C      -2.971865     -1.281563      2.586346
  C      -4.419610     -1.440189      2.413421
  O      -5.103411     -2.428069      2.582695
  F      -5.033636     -0.305152      1.997686
  C      -6.927132     -4.613760      4.053094
  C      -7.132225     -4.640676      5.440982
  C      -8.271376     -4.079970      6.026618
  C      -8.495758     -4.084034      7.495435
  O      -9.564297     -3.841828      8.018756
  C      -7.250698     -4.300104      8.401134
  O      -6.140947     -3.925718      8.134869
  Cl     -7.643886     -5.074193      9.933813
  C      -9.257339     -3.497799      5.211346
  C      -9.065755     -3.454684      3.842174
  C      -7.913258     -3.993874      3.237218
  C      -7.833113     -3.762858      1.771899
  O      -8.622864     -3.168348      1.099864
  F      -6.730436     -4.316466      1.168629
  C      -2.647665     -5.049659      6.672893
  C      -1.757889     -3.970773      6.749839
  C      -1.424232     -3.393906      7.977688
  C      -0.488456     -2.238498      8.081822
  O       0.118016     -1.961227      9.094548
  C      -0.397005     -1.290230      6.843678
  O      -1.257263     -1.163506      6.019154
  Cl      1.078745     -0.314040      6.845132
  C      -1.952503     -3.930824      9.163224
  C      -2.841473     -4.994297      9.101188
  C      -3.218175     -5.557752      7.867423
  C      -4.279253     -6.582524      7.819940
  O      -4.840471     -7.042818      6.863377
  F      -4.659299     -6.987657      9.071630
  H      -0.104512     -3.100085      2.864606
  H      -0.606605      1.182538      2.849641
  H      -3.064097      0.875105      2.579763
  H      -6.378464     -5.136422      6.050182
  H     -10.148962     -3.069133      5.668364
  H      -9.801062     -2.973858      3.197130
  H      -1.322400     -3.600582      5.822046
  H      -1.674553     -3.490052     10.120441
  H      -3.285130     -5.383115     10.016003
  N      -4.395299     -3.029766      5.160135
  N      -4.700198     -2.102868      5.880788
  H      -5.618998     -2.232758      6.360172
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.965412086567
  N      -2.627778     -3.748919      2.683854
  C      -2.174648     -4.632456      1.595666
  C      -2.181906     -6.071714      2.077371
  N      -3.419549     -6.337829      2.868331
  C      -4.591387     -6.634387      2.001022
  C      -5.848256     -6.444125      2.822581
  N      -5.711043     -5.190670      3.583919
  Mo     -3.911824     -4.446827      4.060448
  N      -2.947047     -5.550826      5.379432
  C      -2.400987     -6.872467      5.035167
  C      -3.192274     -7.425889      3.867511
  H      -2.474199     -7.560533      5.889543
  H      -1.327648     -6.763889      4.796337
  H      -4.171536     -7.750875      4.237248
  H      -2.688806     -8.283032      3.392882
  H      -6.725891     -6.410453      2.164375
  H      -6.009596     -7.275892      3.530759
  H      -4.585697     -5.907468      1.177473
  H      -4.514671     -7.650571      1.581336
  H      -1.159875     -4.357356      1.269403
  H      -2.839986     -4.491461      0.725391
  H      -1.325121     -6.229371      2.744954
  H      -2.103642     -6.782654      1.239484
  C      -2.144102     -2.428078      2.675369
  C      -0.760236     -2.228962      2.780291
  C      -0.218829     -0.946534      2.870052
  C       1.244238     -0.734413      3.043102
  O       1.794017      0.339599      2.910751
  C       2.082839     -1.961712      3.490156
  O       1.746023     -2.721948      4.353611
  Cl      3.647484     -2.058584      2.670977
  C      -1.055301      0.180810      2.797376
  C      -2.420714      0.005337      2.661736
  C      -2.986550     -1.285152      2.607455
  C      -4.433867     -1.441891      2.448118
  O      -5.114188     -2.430542      2.615455
  F      -5.052880     -0.302165      2.049895
  C      -6.915909     -4.613227      4.050472
  C      -7.135008     -4.640420      5.435481
  C      -8.276763     -4.075438      6.010981
  C      -8.510366     -4.081238      7.478429
  O      -9.578063     -3.823978      7.997309
  C      -7.276748     -4.323942      8.389717
  O      -6.164805     -3.936780      8.148966
  Cl     -7.684301     -5.148422      9.892870
  C      -9.252013     -3.487097      5.187189
  C      -9.045167     -3.440581      3.819817
  C      -7.889058     -3.985233      3.226308
  C      -7.785907     -3.747862      1.763583
  O      -8.533685     -3.101450      1.091492
  F      -6.704290     -4.348360      1.166329
  C      -2.644911     -5.043632      6.667404
  C      -1.756706     -3.963312      6.747020
  C      -1.435804     -3.380541      7.976629
  C      -0.503669     -2.223065      8.088984
  O       0.072576     -1.928166      9.114604
  C      -0.375489     -1.295374      6.841172
  O      -1.227530     -1.157229      6.010637
  Cl      1.131973     -0.370519      6.833278
  C      -1.973861     -3.912894      9.159610
  C      -2.857800     -4.979737      9.095412
  C      -3.222045     -5.549248      7.861207
  C      -4.274055     -6.583691      7.812177
  O      -4.821645     -7.058037      6.854446
  F      -4.653289     -6.990534      9.063271
  H      -0.120296     -3.106818      2.855032
  H      -0.618424      1.176543      2.864930
  H      -3.078239      0.871918      2.610480
  H      -6.389187     -5.140565      6.050871
  H     -10.146501     -3.056071      5.636386
  H      -9.770459     -2.953865      3.167875
  H      -1.316774     -3.594860      5.820798
  H      -1.705495     -3.466417     10.116939
  H      -3.307086     -5.366742     10.008277
  N      -4.386443     -3.042943      5.175095
  N      -4.679083     -2.115023      5.896539
  H      -5.585233     -2.246275      6.399875
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.966169025711
  N      -2.643695     -3.752190      2.685985
  C      -2.197313     -4.631812      1.598228
  C      -2.185414     -6.066507      2.083939
  N      -3.413957     -6.340342      2.880687
  C      -4.585914     -6.645769      2.021261
  C      -5.838552     -6.451559      2.844298
  N      -5.699182     -5.195896      3.592308
  Mo     -3.905466     -4.458899      4.070381
  N      -2.937233     -5.553940      5.379749
  C      -2.385519     -6.868455      5.039022
  C      -3.174863     -7.425255      3.875087
  H      -2.456680     -7.556058      5.894060
  H      -1.312022     -6.756904      4.801306
  H      -4.150089     -7.760669      4.246798
  H      -2.665329     -8.277311      3.397527
  H      -6.718888     -6.422653      2.189086
  H      -5.997717     -7.279133      3.558304
  H      -4.584806     -5.927545      1.190150
  H      -4.508632     -7.665872      1.611037
  H      -1.190060     -4.348124      1.256264
  H      -2.875102     -4.501115      0.735598
  H      -1.322812     -6.213777      2.746693
  H      -2.104982     -6.779486      1.247772
  C      -2.158695     -2.434297      2.677778
  C      -0.772715     -2.234562      2.765735
  C      -0.229879     -0.951822      2.847985
  C       1.234422     -0.736857      3.007333
  O       1.775023      0.346460      2.914637
  C       2.085924     -1.963751      3.423381
  O       1.786404     -2.715829      4.307202
  Cl      3.612856     -2.071046      2.535537
  C      -1.067054      0.175879      2.784930
  C      -2.433744      0.000376      2.666090
  C      -2.999431     -1.290572      2.619702
  C      -4.446759     -1.448037      2.476487
  O      -5.122034     -2.438833      2.644654
  F      -5.072900     -0.306719      2.092311
  C      -6.901886     -4.610512      4.050360
  C      -7.131466     -4.639079      5.433305
  C      -8.272122     -4.067138      6.002521
  C      -8.510576     -4.076125      7.469465
  O      -9.573226     -3.795307      7.987158
  C      -7.284958     -4.344496      8.382779
  O      -6.172261     -3.945101      8.162981
  Cl     -7.701192     -5.218018      9.855207
  C      -9.236784     -3.468751      5.173507
  C      -9.017471     -3.416741      3.807650
  C      -7.860718     -3.968305      3.221164
  C      -7.734431     -3.713257      1.763539
  O      -8.445117     -3.021757      1.096270
  F      -6.681163     -4.360823      1.163931
  C      -2.644944     -5.041435      6.664618
  C      -1.762103     -3.957757      6.754093
  C      -1.459696     -3.372812      7.988288
  C      -0.537258     -2.209032      8.114919
  O       0.014023     -1.903341      9.151353
  C      -0.374842     -1.296429      6.862671
  O      -1.223373     -1.135772      6.032989
  Cl      1.161231     -0.420921      6.850923
  C      -2.009204     -3.906825      9.164929
  C      -2.886483     -4.978118      9.091351
  C      -3.232947     -5.549256      7.853266
  C      -4.276202     -6.592374      7.793973
  O      -4.811609     -7.070411      6.831131
  F      -4.663901     -7.002278      9.041246
  H      -0.131689     -3.112359      2.831708
  H      -0.628954      1.171487      2.846150
  H      -3.092000      0.866667      2.620529
  H      -6.392478     -5.145574      6.051978
  H     -10.131404     -3.032758      5.617713
  H      -9.731921     -2.918915      3.152145
  H      -1.315174     -3.586512      5.832679
  H      -1.755018     -3.457399     10.124762
  H      -3.344439     -5.367159      9.999006
  N      -4.376565     -3.057700      5.187040
  N      -4.658307     -2.130138      5.911225
  H      -5.551554     -2.263613      6.436898
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.966486592519
  N      -2.659787     -3.752642      2.695611
  C      -2.216604     -4.626711      1.605175
  C      -2.187059     -6.059543      2.091238
  N      -3.409345     -6.343911      2.891670
  C      -4.581026     -6.657502      2.036949
  C      -5.831748     -6.461085      2.860327
  N      -5.691709     -5.203049      3.599050
  Mo     -3.903935     -4.471723      4.082556
  N      -2.931883     -5.560088      5.383489
  C      -2.372286     -6.868621      5.043594
  C      -3.159374     -7.428571      3.881078
  H      -2.439529     -7.556825      5.898627
  H      -1.299211     -6.752190      4.806048
  H      -4.130691     -7.775162      4.253189
  H      -2.643050     -8.274537      3.399797
  H      -6.713355     -6.435622      2.206363
  H      -5.989937     -7.285947      3.577941
  H      -4.583746     -5.946490      1.199756
  H      -4.501820     -7.680504      1.634337
  H      -1.216237     -4.333751      1.251115
  H      -2.904332     -4.503756      0.749060
  H      -1.320348     -6.197774      2.750779
  H      -2.102366     -6.772468      1.255305
  C      -2.174322     -2.436669      2.696532
  C      -0.787833     -2.236864      2.776834
  C      -0.244958     -0.955114      2.868267
  C       1.219645     -0.743258      3.024256
  O       1.760768      0.342740      2.968234
  C       2.080921     -1.986381      3.356678
  O       1.821629     -2.762472      4.232467
  Cl      3.551603     -2.084521      2.376043
  C      -1.082097      0.173635      2.821788
  C      -2.449256     -0.001041      2.707997
  C      -3.014214     -1.292132      2.653213
  C      -4.461050     -1.450505      2.514820
  O      -5.131625     -2.445196      2.675669
  F      -5.092785     -0.306140      2.148241
  C      -6.893548     -4.608867      4.045863
  C      -7.138633     -4.636998      5.425392
  C      -8.279885     -4.054525      5.983142
  C      -8.529306     -4.060745      7.447710
  O      -9.590957     -3.765881      7.960055
  C      -7.318177     -4.362832      8.366948
  O      -6.203689     -3.955390      8.173069
  Cl     -7.753810     -5.281535      9.805164
  C      -9.230112     -3.446349      5.145092
  C      -8.994103     -3.392724      3.782248
  C      -7.835942     -3.954113      3.208193
  C      -7.683676     -3.689246      1.755243
  O      -8.353247     -2.956537      1.089685
  F      -6.655989     -4.380087      1.158620
  C      -2.639604     -5.040587      6.663888
  C      -1.761852     -3.952702      6.748166
  C      -1.467172     -3.357075      7.979167
  C      -0.552898     -2.186240      8.100055
  O      -0.033695     -1.847942      9.143151
  C      -0.361245     -1.306227      6.830768
  O      -1.201067     -1.150207      5.991297
  Cl      1.191517     -0.461805      6.811311
  C      -2.018071     -3.884452      9.157980
  C      -2.886506     -4.963450      9.090386
  C      -3.225169     -5.545887      7.855589
  C      -4.256102     -6.601852      7.803121
  O      -4.787961     -7.091008      6.843843
  F      -4.635977     -7.010643      9.052991
  H      -0.145832     -3.114990      2.830501
  H      -0.643232      1.168451      2.889961
  H      -3.108206      0.865179      2.672943
  H      -6.409919     -5.150450      6.050559
  H     -10.125429     -3.002819      5.580413
  H      -9.695127     -2.885000      3.119874
  H      -1.317303     -3.582808      5.824597
  H      -1.769851     -3.425441     10.114843
  H      -3.343345     -5.349767      9.999735
  N      -4.375188     -3.075481      5.204521
  N      -4.648117     -2.149231      5.932514
  H      -5.531611     -2.284370      6.474034
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.966726792374
  N      -2.668642     -3.753870      2.695012
  C      -2.229797     -4.628387      1.602502
  C      -2.186781     -6.059824      2.092243
  N      -3.405084     -6.350646      2.897703
  C      -4.578486     -6.674552      2.047649
  C      -5.828875     -6.473411      2.872410
  N      -5.687814     -5.211077      3.604780
  Mo     -3.904650     -4.478700      4.086086
  N      -2.927455     -5.560782      5.385227
  C      -2.361665     -6.868302      5.048462
  C      -3.145822     -7.433500      3.886844
  H      -2.428099     -7.555052      5.904812
  H      -1.288574     -6.749424      4.812563
  H      -4.114118     -7.788981      4.258709
  H      -2.623129     -8.275027      3.404582
  H      -6.711331     -6.450220      2.219308
  H      -5.986858     -7.295574      3.593187
  H      -4.585041     -5.973151      1.202555
  H      -4.497665     -7.701423      1.655457
  H      -1.235451     -4.329846      1.236473
  H      -2.926477     -4.513047      0.752509
  H      -1.316915     -6.190159      2.749333
  H      -2.099721     -6.774430      1.257985
  C      -2.181442     -2.437690      2.695002
  C      -0.793876     -2.235634      2.762407
  C      -0.252095     -0.952399      2.847176
  C       1.213303     -0.735840      2.990306
  O       1.747216      0.354869      2.957478
  C       2.085124     -1.974792      3.306425
  O       1.853980     -2.744150      4.195363
  Cl      3.527795     -2.075677      2.284784
  C      -1.090946      0.175487      2.807400
  C      -2.458650     -0.000764      2.706142
  C      -3.022093     -1.292615      2.657766
  C      -4.469209     -1.452825      2.528680
  O      -5.135210     -2.450367      2.690354
  F      -5.106585     -0.309637      2.169449
  C      -6.887384     -4.605484      4.044623
  C      -7.138515     -4.628753      5.423581
  C      -8.274747     -4.033295      5.976007
  C      -8.524415     -4.036147      7.440927
  O      -9.580251     -3.721997      7.953938
  C      -7.318453     -4.357176      8.361220
  O      -6.203044     -3.943835      8.181588
  Cl     -7.761070     -5.305455      9.776537
  C      -9.215829     -3.417320      5.133158
  C      -8.973498     -3.368272      3.770759
  C      -7.818498     -3.942135      3.201891
  C      -7.652989     -3.677591      1.750757
  O      -8.292698     -2.917915      1.086358
  F      -6.646508     -4.401276      1.155845
  C      -2.637962     -5.045383      6.669550
  C      -1.763101     -3.956859      6.762923
  C      -1.475992     -3.366130      7.998553
  C      -0.570028     -2.189780      8.128534
  O      -0.065018     -1.845869      9.176853
  C      -0.385874     -1.299648      6.867088
  O      -1.239117     -1.123501      6.045705
  Cl      1.180059     -0.481094      6.826462
  C      -2.029130     -3.901304      9.172515
  C      -2.894370     -4.982317      9.095964
  C      -3.227132     -5.558098      7.856640
  C      -4.255001     -6.616857      7.795281
  O      -4.784811     -7.100582      6.832115
  F      -4.633173     -7.037410      9.041754
  H      -0.149889     -3.112730      2.808857
  H      -0.652324      1.170778      2.870316
  H      -3.119113      0.864476      2.674629
  H      -6.415972     -5.147238      6.051884
  H     -10.108504     -2.964287      5.564171
  H      -9.666447     -2.853878      3.104980
  H      -1.316319     -3.580797      5.843241
  H      -1.786427     -3.445779     10.132479
  H      -3.353375     -5.374973     10.001484
  N      -4.377711     -3.084433      5.209928
  N      -4.646271     -2.158126      5.938531
  H      -5.520954     -2.295132      6.493976
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.967047140851
  N      -2.680419     -3.749592      2.701333
  C      -2.243315     -4.622468      1.603171
  C      -2.182142     -6.054167      2.093560
  N      -3.396364     -6.358039      2.903866
  C      -4.571588     -6.696189      2.057958
  C      -5.823527     -6.492375      2.884068
  N      -5.685086     -5.223597      3.610852
  Mo     -3.908980     -4.486535      4.093730
  N      -2.923858     -5.561616      5.390649
  C      -2.345976     -6.868021      5.056290
  C      -3.123620     -7.440758      3.892024
  H      -2.410289     -7.554064      5.913495
  H      -1.273076     -6.742426      4.823768
  H      -4.087799     -7.810646      4.260782
  H      -2.589674     -8.274074      3.407835
  H      -6.706082     -6.473381      2.230913
  H      -5.980091     -7.311922      3.607972
  H      -4.583712     -6.006128      1.203850
  H      -4.486512     -7.727151      1.677953
  H      -1.256311     -4.314934      1.225229
  H      -2.949604     -4.514604      0.760221
  H      -1.309405     -6.174445      2.748842
  H      -2.089374     -6.768484      1.259756
  C      -2.191906     -2.433460      2.705405
  C      -0.803734     -2.232237      2.759615
  C      -0.261046     -0.949972      2.847599
  C       1.206146     -0.736262      2.973580
  O       1.738963      0.355782      2.977441
  C       2.085626     -1.982101      3.229703
  O       1.896324     -2.761481      4.119578
  Cl      3.475995     -2.073314      2.136351
  C      -1.099711      0.178730      2.827042
  C      -2.468519      0.003817      2.735846
  C      -3.032682     -1.287383      2.681651
  C      -4.480691     -1.448180      2.555586
  O      -5.142981     -2.449977      2.710410
  F      -5.122042     -0.304124      2.208237
  C      -6.884118     -4.606062      4.040751
  C      -7.145631     -4.627510      5.418423
  C      -8.277283     -4.018061      5.963477
  C      -8.531649     -4.021080      7.427790
  O      -9.579777     -3.681745      7.940471
  C      -7.333456     -4.366423      8.351042
  O      -6.218968     -3.939806      8.193920
  Cl     -7.784442     -5.361390      9.728886
  C      -9.205374     -3.390932      5.114485
  C      -8.952882     -3.344421      3.753499
  C      -7.800550     -3.931004      3.191767
  C      -7.616718     -3.662374      1.744129
  O      -8.224247     -2.875710      1.081448
  F      -6.633888     -4.419852      1.150660
  C      -2.636178     -5.046255      6.678925
  C      -1.765456     -3.955712      6.774858
  C      -1.490001     -3.359436      8.010413
  C      -0.595997     -2.173628      8.139181
  O      -0.099402     -1.816042      9.187215
  C      -0.380746     -1.312127      6.864334
  O      -1.233968     -1.110027      6.048323
  Cl      1.217815     -0.561092      6.801273
  C      -2.047455     -3.893565      9.182472
  C      -2.907435     -4.979068      9.103467
  C      -3.230773     -5.558422      7.863339
  C      -4.255303     -6.620399      7.797936
  O      -4.781000     -7.104855      6.832935
  F      -4.633837     -7.045107      9.042948
  H      -0.159183     -3.109694      2.790970
  H      -0.659563      1.173131      2.893423
  H      -3.129133      0.869294      2.714719
  H      -6.431044     -5.152792      6.050429
  H     -10.095722     -2.927568      5.539349
  H      -9.634953     -2.820570      3.083784
  H      -1.316380     -3.578140      5.856785
  H      -1.813670     -3.433156     10.142326
  H      -3.370129     -5.371548     10.007151
  N      -4.388124     -3.096437      5.222087
  N      -4.653949     -2.171701      5.953763
  H      -5.515362     -2.317959      6.527404
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.967276854591
  N      -2.690797     -3.744484      2.709580
  C      -2.255655     -4.616562      1.606838
  C      -2.179375     -6.048246      2.097258
  N      -3.389316     -6.363590      2.911929
  C      -4.566625     -6.713424      2.070933
  C      -5.818785     -6.508612      2.899211
  N      -5.683019     -5.233879      3.619118
  Mo     -3.912263     -4.492634      4.102381
  N      -2.919520     -5.560953      5.397195
  C      -2.331026     -6.865646      5.064563
  C      -3.103935     -7.445716      3.898867
  H      -2.391677     -7.550530      5.923052
  H      -1.258904     -6.732822      4.833135
  H      -4.064122     -7.827918      4.265583
  H      -2.560273     -8.271618      3.412898
  H      -6.701894     -6.494703      2.246646
  H      -5.972382     -7.324965      3.627140
  H      -4.584466     -6.032326      1.209910
  H      -4.478152     -7.747502      1.700599
  H      -1.274913     -4.301677      1.219164
  H      -2.970312     -4.514430      0.770400
  H      -1.304307     -6.159682      2.751077
  H      -2.081730     -6.762222      1.263815
  C      -2.201284     -2.428093      2.715312
  C      -0.812747     -2.226367      2.758139
  C      -0.270465     -0.944104      2.847943
  C       1.197731     -0.730725      2.958920
  O       1.729651      0.361681      2.986784
  C       2.086734     -1.979984      3.149755
  O       1.943597     -2.773129      4.035789
  Cl      3.414302     -2.057302      1.978822
  C      -1.109673      0.184288      2.842742
  C      -2.478977      0.009285      2.759560
  C      -3.042669     -1.281692      2.701288
  C      -4.490911     -1.443723      2.573843
  O      -5.150146     -2.448856      2.722128
  F      -5.134210     -0.299532      2.232394
  C      -6.881872     -4.606747      4.038433
  C      -7.155185     -4.625005      5.413708
  C      -8.283563     -4.000714      5.949001
  C      -8.546006     -3.997994      7.410786
  O      -9.588869     -3.639886      7.921123
  C      -7.359013     -4.370696      8.337529
  O      -6.247247     -3.930547      8.204580
  Cl     -7.820818     -5.411283      9.674956
  C      -9.197942     -3.364600      5.092351
  C      -8.935002     -3.324063      3.733500
  C      -7.785002     -3.923702      3.181736
  C      -7.584774     -3.658291      1.736195
  O      -8.170069     -2.858795      1.069383
  F      -6.618637     -4.442409      1.149388
  C      -2.634790     -5.048077      6.689352
  C      -1.763150     -3.959658      6.788544
  C      -1.492220     -3.363271      8.024649
  C      -0.596799     -2.178760      8.152837
  O      -0.133007     -1.795265      9.206998
  C      -0.364892     -1.332789      6.872350
  O      -1.220669     -1.108234      6.064241
  Cl      1.253217     -0.627472      6.792640
  C      -2.056346     -3.894888      9.194461
  C      -2.916040     -4.980884      9.112317
  C      -3.233807     -5.560788      7.870898
  C      -4.255731     -6.625174      7.801340
  O      -4.779458     -7.108106      6.834656
  F      -4.632794     -7.055732      9.044859
  H      -0.167018     -3.103271      2.779058
  H      -0.669126      1.178264      2.912257
  H      -3.140393      0.874325      2.746237
  H      -6.449092     -5.155865      6.050736
  H     -10.085936     -2.889806      5.509433
  H      -9.606317     -2.793456      3.058234
  H      -1.310724     -3.582240      5.871863
  H      -1.826349     -3.433798     10.154884
  H      -3.381710     -5.373668     10.014289
  N      -4.394286     -3.104190      5.233908
  N      -4.655906     -2.179114      5.968118
  H      -5.503133     -2.335980      6.560181
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.967481810277
  N      -2.697924     -3.736788      2.718177
  C      -2.265010     -4.606834      1.611247
  C      -2.176231     -6.038202      2.099783
  N      -3.381107     -6.364475      2.917822
  C      -4.559286     -6.725007      2.081043
  C      -5.811709     -6.523143      2.911100
  N      -5.681717     -5.244726      3.626449
  Mo     -3.916543     -4.495038      4.108534
  N      -2.915603     -5.555182      5.401017
  C      -2.315929     -6.856620      5.071021
  C      -3.082713     -7.444777      3.904061
  H      -2.372553     -7.539879      5.931127
  H      -1.244690     -6.715112      4.840837
  H      -4.038617     -7.839025      4.269122
  H      -2.528844     -8.263197      3.417040
  H      -6.695232     -6.515031      2.258953
  H      -5.960416     -7.337539      3.642073
  H      -4.582631     -6.049840      1.215610
  H      -4.466328     -7.761072      1.717306
  H      -1.289184     -4.285846      1.216513
  H      -2.986619     -4.507538      0.780509
  H      -1.299166     -6.142780      2.752165
  H      -2.074559     -6.750860      1.265726
  C      -2.207538     -2.421106      2.724235
  C      -0.818577     -2.220486      2.757205
  C      -0.275474     -0.939271      2.851919
  C       1.193695     -0.730037      2.949439
  O       1.727900      0.360260      3.008403
  C       2.085588     -1.984809      3.067878
  O       1.981597     -2.800312      3.938860
  Cl      3.358119     -2.033078      1.834443
  C      -1.113857      0.189531      2.865166
  C      -2.483758      0.015984      2.787415
  C      -3.048461     -1.273996      2.720582
  C      -4.496774     -1.435764      2.587965
  O      -5.154675     -2.443280      2.727532
  F      -5.139426     -0.290355      2.250875
  C      -6.881603     -4.613409      4.037677
  C      -7.162997     -4.629397      5.411872
  C      -8.287647     -3.993438      5.941033
  C      -8.554003     -3.986443      7.401840
  O      -9.591633     -3.614431      7.912745
  C      -7.372759     -4.375843      8.330356
  O      -6.266336     -3.916280      8.219425
  Cl     -7.835193     -5.461246      9.629782
  C      -9.192906     -3.351467      5.079236
  C      -8.924908     -3.317818      3.721081
  C      -7.777256     -3.927063      3.175561
  C      -7.570747     -3.670870      1.729326
  O      -8.152299     -2.875788      1.054334
  F      -6.607793     -4.465812      1.151582
  C      -2.641026     -5.042067      6.696204
  C      -1.767162     -3.956435      6.800722
  C      -1.504883     -3.358563      8.037489
  C      -0.604803     -2.178052      8.166920
  O      -0.164373     -1.776040      9.224460
  C      -0.324143     -1.365452      6.876081
  O      -1.166433     -1.106511      6.063302
  Cl      1.328655     -0.747177      6.790334
  C      -2.082058     -3.884537      9.203345
  C      -2.943182     -4.969413      9.116073
  C      -3.250712     -5.551992      7.873098
  C      -4.271617     -6.617080      7.796902
  O      -4.788890     -7.100498      6.827124
  F      -4.654708     -7.048928      9.038259
  H      -0.172430     -3.097417      2.769174
  H      -0.671992      1.182424      2.941285
  H      -3.144924      0.881343      2.783624
  H      -6.462558     -5.163925      6.052270
  H     -10.078207     -2.867264      5.491176
  H      -9.590272     -2.784481      3.042074
  H      -1.306334     -3.581433      5.887012
  H      -1.859517     -3.421483     10.164577
  H      -3.416970     -5.359676     10.014904
  N      -4.401140     -3.108325      5.240743
  N      -4.661547     -2.181931      5.974647
  H      -5.489435     -2.355577      6.589922
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8030.578140140257
  N      -2.696471     -3.729711      2.724695
  C      -2.266035     -4.599295      1.615656
  C      -2.177561     -6.031518      2.099946
  N      -3.379848     -6.361431      2.918915
  C      -4.557523     -6.727249      2.083694
  C      -5.811021     -6.531623      2.913445
  N      -5.688804     -5.253522      3.630375
  Mo     -3.927060     -4.489765      4.108238
  N      -2.919328     -5.543852      5.401833
  C      -2.312472     -6.842520      5.073574
  C      -3.074405     -7.438114      3.907148
  H      -2.365038     -7.523492      5.935599
  H      -1.242363     -6.693424      4.842755
  H      -4.027810     -7.837958      4.272423
  H      -2.514011     -8.252796      3.421540
  H      -6.693803     -6.527552      2.260243
  H      -5.955171     -7.346275      3.644893
  H      -4.583122     -6.051702      1.218674
  H      -4.460879     -7.763200      1.720302
  H      -1.289924     -4.278612      1.221525
  H      -2.988945     -4.495593      0.786650
  H      -1.299942     -6.137430      2.751402
  H      -2.076485     -6.741704      1.263737
  C      -2.203332     -2.415219      2.724696
  C      -0.813597     -2.216150      2.756968
  C      -0.269954     -0.935070      2.855115
  C       1.199135     -0.727155      2.953990
  O       1.733566      0.362600      3.020238
  C       2.093405     -1.983069      3.034261
  O       2.001778     -2.820115      3.885600
  Cl      3.349297     -2.000636      1.781874
  C      -1.107695      0.193991      2.873942
  C      -2.477517      0.021949      2.793622
  C      -3.043350     -1.266991      2.721486
  C      -4.491197     -1.426730      2.578594
  O      -5.151577     -2.433175      2.712413
  F      -5.128446     -0.280195      2.236137
  C      -6.890626     -4.624592      4.037928
  C      -7.172359     -4.635644      5.412514
  C      -8.292749     -3.991294      5.940008
  C      -8.558382     -3.978471      7.400309
  O      -9.592778     -3.600093      7.912869
  C      -7.375945     -4.365332      8.329104
  O      -6.275909     -3.887647      8.230253
  Cl     -7.829286     -5.477590      9.609022
  C      -9.196126     -3.349050      5.076544
  C      -8.932240     -3.326604      3.717244
  C      -7.787899     -3.942683      3.173299
  C      -7.590686     -3.704923      1.722147
  O      -8.202806     -2.947112      1.031491
  F      -6.600179     -4.475852      1.159094
  C      -2.649537     -5.032940      6.699056
  C      -1.771887     -3.950730      6.809132
  C      -1.506421     -3.360579      8.048897
  C      -0.597257     -2.188074      8.181079
  O      -0.165562     -1.780750      9.240329
  C      -0.297130     -1.385365      6.889786
  O      -1.136940     -1.090439      6.086847
  Cl      1.379371     -0.837895      6.783948
  C      -2.086854     -3.888749      9.212017
  C      -2.951867     -4.969785      9.119174
  C      -3.260686     -5.546273      7.873439
  C      -4.281632     -6.610903      7.792648
  O      -4.800900     -7.088470      6.821167
  F      -4.662533     -7.049409      9.032463
  H      -0.167229     -3.092935      2.771241
  H      -0.665234      1.186174      2.955304
  H      -3.137882      0.887937      2.791707
  H      -6.473668     -5.171325      6.054101
  H     -10.077721     -2.857049      5.487104
  H      -9.598611     -2.797073      3.036353
  H      -1.308874     -3.573647      5.897733
  H      -1.862811     -3.431336     10.175583
  H      -3.426984     -5.362789     10.016099
  N      -4.413183     -3.103906      5.239066
  N      -4.677715     -2.174519      5.969380
  H      -5.487767     -2.363006      6.605040
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.967776391483
  N      -2.691016     -3.725217      2.727112
  C      -2.261754     -4.594434      1.618240
  C      -2.180413     -6.027905      2.098155
  N      -3.382149     -6.356420      2.915622
  C      -4.558767     -6.721387      2.080323
  C      -5.812494     -6.532284      2.909493
  N      -5.695810     -5.256914      3.630131
  Mo     -3.933962     -4.483641      4.105527
  N      -2.924087     -5.537344      5.400962
  C      -2.316478     -6.833874      5.071646
  C      -3.075872     -7.431015      3.905272
  H      -2.367372     -7.514383      5.933850
  H      -1.246973     -6.681070      4.840025
  H      -4.028901     -7.830526      4.271562
  H      -2.514079     -8.245262      3.420766
  H      -6.694827     -6.529877      2.255756
  H      -5.952996     -7.348164      3.640183
  H      -4.584276     -6.041003      1.219089
  H      -4.460432     -7.755840      1.712745
  H      -1.282426     -4.277205      1.229341
  H      -2.982296     -4.483727      0.788114
  H      -1.303506     -6.138616      2.749731
  H      -2.081346     -6.735848      1.259796
  C      -2.195257     -2.412491      2.722184
  C      -0.804824     -2.215560      2.758401
  C      -0.260179     -0.934770      2.859716
  C       1.208536     -0.728135      2.966305
  O       1.742836      0.361681      3.030282
  C       2.101819     -1.985503      3.041095
  O       2.006131     -2.831734      3.882584
  Cl      3.364202     -1.991249      1.794312
  C      -1.097236      0.194708      2.877754
  C      -2.466847      0.024279      2.792785
  C      -3.034373     -1.263611      2.717070
  C      -4.482297     -1.419881      2.568595
  O      -5.147729     -2.422983      2.700009
  F      -5.113180     -0.270722      2.223063
  C      -6.899178     -4.634589      4.039228
  C      -7.176723     -4.643376      5.414462
  C      -8.296619     -3.998748      5.943844
  C      -8.561525     -3.982931      7.403413
  O      -9.596510     -3.607101      7.916825
  C      -7.376612     -4.360409      8.331366
  O      -6.279432     -3.875337      8.234521
  Cl     -7.822089     -5.479471      9.610150
  C      -9.203662     -3.359789      5.081916
  C      -8.945798     -3.342708      3.721370
  C      -7.803134     -3.959149      3.175390
  C      -7.618045     -3.732286      1.719938
  O      -8.252518     -2.999707      1.021972
  F      -6.608322     -4.481031      1.162052
  C      -2.654600     -5.026186      6.696895
  C      -1.773292     -3.946008      6.807593
  C      -1.502708     -3.359418      8.048146
  C      -0.586330     -2.193132      8.179667
  O      -0.153162     -1.786475      9.238598
  C      -0.282126     -1.391459      6.889010
  O      -1.119911     -1.086897      6.087966
  Cl      1.401115     -0.866079      6.775679
  C      -2.083220     -3.887447      9.211302
  C      -2.952033     -4.964666      9.117858
  C      -3.265158     -5.538672      7.871835
  C      -4.289356     -6.599965      7.791555
  O      -4.812634     -7.073912      6.820507
  F      -4.669869     -7.037767      9.031778
  H      -0.158831     -3.092548      2.777996
  H      -0.654413      1.186388      2.962798
  H      -3.125939      0.891213      2.790612
  H      -6.476459     -5.178215      6.055273
  H     -10.084006     -2.866860      5.494045
  H      -9.618150     -2.817830      3.040341
  H      -1.310216     -3.569461      5.896547
  H      -1.856067     -3.432900     10.175480
  H      -3.427363     -5.357125     10.014916
  N      -4.419396     -3.099367      5.236918
  N      -4.687883     -2.170090      5.967551
  H      -5.490189     -2.365587      6.611815
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.967567152297
  N      -2.697747     -3.736480      2.718872
  C      -2.266835     -4.606093      1.612297
  C      -2.176922     -6.037141      2.101146
  N      -3.380367     -6.363185      2.920014
  C      -4.557221     -6.723345      2.083205
  C      -5.809272     -6.525071      2.912609
  N      -5.680789     -5.248315      3.628528
  Mo     -3.916345     -4.495580      4.110465
  N      -2.912216     -5.554076      5.402197
  C      -2.311167     -6.852214      5.069915
  C      -3.080887     -7.441494      3.906353
  H      -2.363391     -7.536252      5.929678
  H      -1.240813     -6.708461      4.836150
  H      -4.035859     -7.834431      4.275703
  H      -2.528765     -8.261030      3.419138
  H      -6.693651     -6.518035      2.261248
  H      -5.955731     -7.340117      3.643467
  H      -4.581141     -6.044591      1.220523
  H      -4.462813     -7.758023      1.715805
  H      -1.291447     -4.284981      1.216402
  H      -2.989812     -4.507671      0.782527
  H      -1.298109     -6.141010      2.751295
  H      -2.076121     -6.749680      1.266760
  C      -2.208139     -2.421961      2.725540
  C      -0.819170     -2.221459      2.752302
  C      -0.275000     -0.940529      2.843784
  C       1.194892     -0.730467      2.930891
  O       1.726826      0.359555      3.012825
  C       2.087257     -1.985512      3.040041
  O       1.994358     -2.800442      3.912899
  Cl      3.349918     -2.030738      1.795378
  C      -1.113452      0.188333      2.861214
  C      -2.483698      0.014753      2.790012
  C      -3.049073     -1.275359      2.725572
  C      -4.498057     -1.435560      2.597713
  O      -5.157935     -2.441984      2.733099
  F      -5.140149     -0.286736      2.268931
  C      -6.880135     -4.617880      4.039268
  C      -7.161513     -4.631824      5.412236
  C      -8.286771     -3.994132      5.940375
  C      -8.552628     -3.982933      7.400845
  O      -9.588966     -3.607755      7.912995
  C      -7.376665     -4.385173      8.326164
  O      -6.270061     -3.922487      8.228260
  Cl     -7.842881     -5.489187      9.610264
  C      -9.190280     -3.350450      5.078173
  C      -8.920783     -3.317531      3.720490
  C      -7.774204     -3.930206      3.176492
  C      -7.566260     -3.673610      1.730297
  O      -8.141978     -2.873103      1.056350
  F      -6.601305     -4.466145      1.152444
  C      -2.644393     -5.039418      6.696351
  C      -1.773070     -3.951444      6.803516
  C      -1.517254     -3.351260      8.040563
  C      -0.618294     -2.170360      8.172752
  O      -0.189238     -1.762051      9.232811
  C      -0.309416     -1.372638      6.879348
  O      -1.138211     -1.103308      6.056068
  Cl      1.354049     -0.780884      6.810881
  C      -2.099254     -3.876122      9.204665
  C      -2.958295     -4.962181      9.115182
  C      -3.258753     -5.547986      7.871891
  C      -4.278458     -6.614215      7.793439
  O      -4.792466     -7.098778      6.822355
  F      -4.664503     -7.045832      9.033849
  H      -0.172877     -3.098282      2.759905
  H      -0.671184      1.181396      2.933441
  H      -3.144455      0.880432      2.788465
  H      -6.463526     -5.168375      6.054059
  H     -10.074461     -2.863806      5.489744
  H      -9.583769     -2.782927      3.040505
  H      -1.310068     -3.575899      5.890784
  H      -1.882008     -3.411045     10.166206
  H      -3.436744     -5.350918     10.012279
  N      -4.398018     -3.113222      5.248897
  N      -4.653430     -2.194059      5.992206
  H      -5.471621     -2.374043      6.617407
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.967954425776
  N      -2.692267     -3.730413      2.723504
  C      -2.264844     -4.600174      1.615476
  C      -2.180986     -6.032905      2.098761
  N      -3.382785     -6.359216      2.918038
  C      -4.558299     -6.722999      2.081753
  C      -5.811805     -6.533497      2.910306
  N      -5.692807     -5.258861      3.630635
  Mo     -3.931276     -4.487664      4.105234
  N      -2.919281     -5.539272      5.399493
  C      -2.311743     -6.834086      5.068644
  C      -3.078791     -7.431923      3.908426
  H      -2.357678     -7.515509      5.930805
  H      -1.242976     -6.682724      4.831741
  H      -4.031942     -7.826817      4.280388
  H      -2.522532     -8.250511      3.424494
  H      -6.695213     -6.530848      2.257569
  H      -5.952945     -7.350198      3.640358
  H      -4.584104     -6.040461      1.222064
  H      -4.459846     -7.756204      1.710918
  H      -1.286859     -4.282618      1.223129
  H      -2.986571     -4.494094      0.785556
  H      -1.301376     -6.142402      2.746946
  H      -2.083690     -6.742041      1.261065
  C      -2.198735     -2.417629      2.722343
  C      -0.808870     -2.219576      2.752042
  C      -0.263534     -0.939045      2.849129
  C       1.206032     -0.729808      2.945134
  O       1.737305      0.359973      3.032942
  C       2.100555     -1.985754      3.026457
  O       2.007829     -2.825768      3.874746
  Cl      3.364593     -1.995470      1.780958
  C      -1.100844      0.190576      2.869047
  C      -2.470850      0.019365      2.791300
  C      -3.037874     -1.269511      2.720727
  C      -4.486221     -1.426038      2.579630
  O      -5.151136     -2.429649      2.707358
  F      -5.120212     -0.274705      2.243708
  C      -6.894099     -4.633131      4.040263
  C      -7.171115     -4.639845      5.414814
  C      -8.289997     -3.993215      5.944539
  C      -8.549790     -3.974885      7.405635
  O      -9.581805     -3.593878      7.922131
  C      -7.368784     -4.368019      8.328613
  O      -6.269964     -3.884701      8.241815
  Cl     -7.819343     -5.499207      9.595816
  C      -9.194328     -3.349547      5.083175
  C      -8.933388     -3.329856      3.723028
  C      -7.793071     -3.951693      3.176648
  C      -7.602144     -3.718314      1.723441
  O      -8.224816     -2.971203      1.030069
  F      -6.594376     -4.468137      1.162612
  C      -2.654966     -5.027132      6.694892
  C      -1.782701     -3.940162      6.808185
  C      -1.522759     -3.349438      8.049009
  C      -0.617296     -2.174821      8.184800
  O      -0.196211     -1.762153      9.246587
  C      -0.291627     -1.384156      6.892797
  O      -1.118097     -1.078983      6.080135
  Cl      1.394192     -0.860911      6.805372
  C      -2.104121     -3.880239      9.210660
  C      -2.964076     -4.964590      9.115253
  C      -3.266439     -5.542981      7.868748
  C      -4.282489     -6.612356      7.786196
  O      -4.799092     -7.091128      6.813692
  F      -4.661650     -7.054604      9.025065
  H      -0.162886     -3.096542      2.764828
  H      -0.657746      1.182759      2.947806
  H      -3.130055      0.886215      2.789773
  H      -6.473592     -5.177697      6.056376
  H     -10.072744     -2.853598      5.496019
  H      -9.601457     -2.799646      3.042091
  H      -1.320771     -3.558947      5.897541
  H      -1.884665     -3.422097     10.175024
  H      -3.441148     -5.359070     10.010582
  N      -4.411894     -3.107159      5.243214
  N      -4.672453     -2.186677      5.983718
  H      -5.466656     -2.384805      6.634933
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.968101086789
  N      -2.694258     -3.729229      2.727242
  C      -2.270638     -4.598057      1.617674
  C      -2.183709     -6.031143      2.099144
  N      -3.382289     -6.360072      2.921263
  C      -4.556813     -6.730271      2.086988
  C      -5.811217     -6.545550      2.915474
  N      -5.697845     -5.270330      3.634668
  Mo     -3.940760     -4.487887      4.104329
  N      -2.920401     -5.531204      5.398741
  C      -2.304640     -6.821397      5.068509
  C      -3.072104     -7.427598      3.913894
  H      -2.341486     -7.501113      5.932458
  H      -1.238021     -6.662870      4.826663
  H      -4.022345     -7.825114      4.290405
  H      -2.513381     -8.245652      3.431794
  H      -6.694704     -6.547913      2.262897
  H      -5.948358     -7.362099      3.646484
  H      -4.586309     -6.047918      1.227288
  H      -4.454063     -7.763030      1.716096
  H      -1.294145     -4.279631      1.222347
  H      -2.995014     -4.491813      0.790125
  H      -1.301307     -6.140861      2.743347
  H      -2.088455     -6.738559      1.259776
  C      -2.198910     -2.417682      2.725398
  C      -0.808747     -2.220209      2.751848
  C      -0.262857     -0.940050      2.851855
  C       1.206699     -0.729791      2.945932
  O       1.736392      0.359141      3.052154
  C       2.105751     -1.983765      2.986447
  O       2.031930     -2.841751      3.818181
  Cl      3.344875     -1.964131      1.715076
  C      -1.099800      0.189896      2.877546
  C      -2.469858      0.019665      2.800888
  C      -3.037175     -1.268936      2.727586
  C      -4.484935     -1.423951      2.581480
  O      -5.151133     -2.427477      2.699444
  F      -5.117054     -0.269504      2.250815
  C      -6.898756     -4.641149      4.039028
  C      -7.177205     -4.639319      5.413574
  C      -8.289942     -3.980116      5.939822
  C      -8.546797     -3.953299      7.400707
  O      -9.570838     -3.553761      7.919255
  C      -7.368502     -4.351230      8.322784
  O      -6.276087     -3.850560      8.257754
  Cl     -7.812957     -5.519090      9.559511
  C      -9.188246     -3.331845      5.075802
  C      -8.927722     -3.323281      3.715242
  C      -7.793462     -3.958231      3.171384
  C      -7.605802     -3.738885      1.715391
  O      -8.244805     -3.016241      1.011036
  F      -6.579227     -4.470709      1.165080
  C      -2.660480     -5.021883      6.695616
  C      -1.793733     -3.931284      6.814762
  C      -1.536046     -3.346119      8.058821
  C      -0.635136     -2.169002      8.199223
  O      -0.232005     -1.744730      9.263709
  C      -0.288884     -1.388846      6.908233
  O      -1.110116     -1.049671      6.104055
  Cl      1.416541     -0.936226      6.805335
  C      -2.114707     -3.885228      9.217908
  C      -2.968549     -4.973691      9.117029
  C      -3.267713     -5.547402      7.867601
  C      -4.274684     -6.625042      7.780862
  O      -4.791949     -7.100030      6.806903
  F      -4.644640     -7.080251      9.017699
  H      -0.162616     -3.097027      2.761820
  H      -0.656092      1.181562      2.958680
  H      -3.128488      0.886850      2.801813
  H      -6.485124     -5.181148      6.058033
  H     -10.061236     -2.824524      5.486284
  H      -9.593270     -2.791569      3.031122
  H      -1.335387     -3.541843      5.905746
  H      -1.897409     -3.430767     10.184444
  H      -3.443069     -5.375750     10.010291
  N      -4.418379     -3.110699      5.246759
  N      -4.676814     -2.191223      5.989012
  H      -5.445574     -2.403915      6.666336
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.967920613426
  N      -2.684031     -3.735270      2.720096
  C      -2.260141     -4.603280      1.612267
  C      -2.193248     -6.040217      2.086996
  N      -3.395305     -6.358693      2.906556
  C      -4.569811     -6.722586      2.070812
  C      -5.824268     -6.541623      2.900426
  N      -5.711005     -5.270889      3.626781
  Mo     -3.949768     -4.483323      4.088186
  N      -2.933760     -5.530821      5.388316
  C      -2.324408     -6.822590      5.054904
  C      -3.095324     -7.425248      3.902673
  H      -2.358401     -7.503474      5.917732
  H      -1.258586     -6.666494      4.809265
  H      -4.048949     -7.810507      4.281797
  H      -2.545505     -8.251658      3.424490
  H      -6.706915     -6.542315      2.247723
  H      -5.962131     -7.361767      3.627071
  H      -4.598612     -6.033425      1.216513
  H      -4.468052     -7.752451      1.691712
  H      -1.275969     -4.294060      1.228785
  H      -2.974345     -4.484960      0.777844
  H      -1.312693     -6.165920      2.730119
  H      -2.107150     -6.743835      1.243680
  C      -2.184077     -2.424773      2.720231
  C      -0.793394     -2.229450      2.769125
  C      -0.248312     -0.949609      2.883251
  C       1.218396     -0.736808      3.014999
  O       1.745938      0.356094      3.074051
  C       2.119420     -1.988886      3.095484
  O       2.005170     -2.852759      3.915965
  Cl      3.410053     -1.968462      1.878083
  C      -1.085083      0.180871      2.893967
  C      -2.453965      0.012748      2.797210
  C      -3.021302     -1.274947      2.715350
  C      -4.467710     -1.427449      2.559899
  O      -5.138975     -2.427866      2.674280
  F      -5.095399     -0.270085      2.228527
  C      -6.910176     -4.645385      4.038311
  C      -7.176346     -4.634588      5.416651
  C      -8.285178     -3.974532      5.946744
  C      -8.535185     -3.939033      7.407187
  O      -9.561359     -3.542037      7.922926
  C      -7.348248     -4.295416      8.333503
  O      -6.256740     -3.797534      8.252583
  Cl     -7.781112     -5.435049      9.603709
  C      -9.194126     -3.336503      5.086253
  C      -8.948748     -3.340718      3.722993
  C      -7.817122     -3.973237      3.172772
  C      -7.654503     -3.772601      1.710585
  O      -8.338396     -3.100181      0.998513
  F      -6.598401     -4.461530      1.162681
  C      -2.652345     -5.025651      6.681875
  C      -1.792148     -3.928683      6.793684
  C      -1.516805     -3.350304      8.037776
  C      -0.629751     -2.162448      8.171752
  O      -0.207181     -1.746853      9.231826
  C      -0.359165     -1.339434      6.889967
  O      -1.214910     -1.032455      6.110950
  Cl      1.323897     -0.819503      6.738607
  C      -2.067341     -3.904407      9.203335
  C      -2.913473     -4.998633      9.109575
  C      -3.232910     -5.563508      7.861414
  C      -4.235833     -6.644941      7.784443
  O      -4.768769     -7.113443      6.815988
  F      -4.585629     -7.108124      9.024030
  H      -0.148808     -3.107216      2.791223
  H      -0.642421      1.171828      2.986017
  H      -3.111264      0.880641      2.792594
  H      -6.479472     -5.172076      6.059350
  H     -10.065248     -2.829940      5.501146
  H      -9.626701     -2.818937      3.040389
  H      -1.354156     -3.529351      5.880485
  H      -1.836082     -3.455703     10.169058
  H      -3.367607     -5.411919     10.008096
  N      -4.419644     -3.104953      5.233712
  N      -4.687646     -2.178267      5.967884
  H      -5.458324     -2.375616      6.650963
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.968242571411
  N      -2.688051     -3.732547      2.721395
  C      -2.267659     -4.598866      1.610466
  C      -2.191034     -6.035196      2.086020
  N      -3.388934     -6.358727      2.910563
  C      -4.564032     -6.727677      2.077053
  C      -5.818267     -6.550076      2.907792
  N      -5.706970     -5.279266      3.633972
  Mo     -3.949283     -4.485492      4.090929
  N      -2.924795     -5.525109      5.388965
  C      -2.307486     -6.813417      5.055240
  C      -3.080758     -7.422674      3.906877
  H      -2.333433     -7.493679      5.919039
  H      -1.243357     -6.651210      4.805232
  H      -4.031232     -7.812194      4.290273
  H      -2.528692     -8.247278      3.427962
  H      -6.702081     -6.552627      2.255876
  H      -5.953332     -7.370897      3.634312
  H      -4.596944     -6.039120      1.222352
  H      -4.459299     -7.757296      1.698033
  H      -1.287443     -4.285397      1.220025
  H      -2.987744     -4.484834      0.780335
  H      -1.306575     -6.156072      2.724863
  H      -2.105226     -6.738863      1.242568
  C      -2.189289     -2.422597      2.724508
  C      -0.798256     -2.227671      2.758947
  C      -0.251453     -0.948618      2.869025
  C       1.217636     -0.735937      2.973438
  O       1.742458      0.355237      3.077604
  C       2.120831     -1.987672      3.021224
  O       2.029464     -2.858256      3.837632
  Cl      3.389212     -1.947558      1.780079
  C      -1.088194      0.181857      2.896276
  C      -2.458259      0.014185      2.812000
  C      -3.026640     -1.273194      2.729200
  C      -4.473874     -1.425833      2.575517
  O      -5.143841     -2.428489      2.679839
  F      -5.103185     -0.266288      2.254028
  C      -6.905247     -4.649906      4.042220
  C      -7.172969     -4.633747      5.419332
  C      -8.278795     -3.964092      5.946768
  C      -8.522458     -3.917323      7.408549
  O      -9.546336     -3.521902      7.931118
  C      -7.341756     -4.306679      8.327241
  O      -6.253928     -3.795594      8.269881
  Cl     -7.775650     -5.488717      9.556735
  C      -9.182428     -3.322043      5.083714
  C      -8.935727     -3.333788      3.720854
  C      -7.808303     -3.977234      3.173694
  C      -7.647613     -3.792380      1.709592
  O      -8.328393     -3.122270      0.992135
  F      -6.588143     -4.482660      1.168945
  C      -2.660903     -5.019843      6.686179
  C      -1.803848     -3.921939      6.807921
  C      -1.545147     -3.341666      8.054149
  C      -0.657969     -2.154829      8.195980
  O      -0.267011     -1.721256      9.261432
  C      -0.326084     -1.365949      6.907761
  O      -1.155320     -1.021130      6.114976
  Cl      1.381506     -0.923345      6.783481
  C      -2.112320     -3.892458      9.213335
  C      -2.956803     -4.987639      9.110188
  C      -3.257791     -5.556029      7.858759
  C      -4.260859     -6.637107      7.770605
  O      -4.782544     -7.106415      6.796241
  F      -4.622179     -7.102279      9.006265
  H      -0.153298     -3.105563      2.768379
  H      -0.644090      1.172609      2.985605
  H      -3.115371      0.882395      2.814935
  H      -6.479554     -5.173542      6.064495
  H     -10.049438     -2.806311      5.496291
  H      -9.609880     -2.811395      3.035947
  H      -1.355505     -3.522170      5.899202
  H      -1.894331     -3.441254     10.181195
  H      -3.423902     -5.398892     10.003170
  N      -4.414333     -3.109994      5.241790
  N      -4.672995     -2.192067      5.987899
  H      -5.419264     -2.409276      6.690308
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.968323270095
  N      -2.694315     -3.733594      2.719360
  C      -2.272481     -4.600009      1.609033
  C      -2.186722     -6.034494      2.089129
  N      -3.383116     -6.361154      2.915731
  C      -4.558525     -6.735608      2.084254
  C      -5.812270     -6.556100      2.915997
  N      -5.700595     -5.281077      3.635070
  Mo     -3.944944     -4.489864      4.093224
  N      -2.919717     -5.526076      5.391728
  C      -2.298320     -6.812830      5.059229
  C      -3.071242     -7.424356      3.911774
  H      -2.322400     -7.492568      5.923665
  H      -1.234429     -6.648714      4.809033
  H      -4.020573     -7.816719      4.295722
  H      -2.517787     -8.247659      3.432283
  H      -6.697201     -6.562317      2.265484
  H      -5.945731     -7.374030      3.646122
  H      -4.594093     -6.051947      1.225784
  H      -4.451844     -7.766866      1.710397
  H      -1.295799     -4.282042      1.213368
  H      -2.996125     -4.493474      0.780882
  H      -1.301101     -6.148439      2.727850
  H      -2.097894     -6.740718      1.248061
  C      -2.198104     -2.422969      2.728126
  C      -0.807751     -2.225975      2.754861
  C      -0.261993     -0.946659      2.861902
  C       1.207634     -0.734299      2.953295
  O       1.734372      0.354863      3.070669
  C       2.109857     -1.986594      2.977792
  O       2.037342     -2.855300      3.798512
  Cl      3.348927     -1.948001      1.707246
  C      -1.099495      0.182986      2.895666
  C      -2.469824      0.013473      2.819679
  C      -3.036944     -1.274736      2.738341
  C      -4.484505     -1.429581      2.590270
  O      -5.151092     -2.434969      2.690606
  F      -5.118219     -0.269821      2.278787
  C      -6.897438     -4.645228      4.039022
  C      -7.168467     -4.626634      5.415459
  C      -8.274018     -3.954197      5.940059
  C      -8.518884     -3.907648      7.402023
  O      -9.533230     -3.488007      7.924579
  C      -7.340549     -4.303658      8.321636
  O      -6.253967     -3.788262      8.274786
  Cl     -7.775232     -5.501332      9.534857
  C      -9.173489     -3.309483      5.074656
  C      -8.921791     -3.320928      3.712598
  C      -7.794895     -3.968327      3.168151
  C      -7.623061     -3.774314      1.706709
  O      -8.287991     -3.086127      0.991643
  F      -6.576850     -4.483703      1.164510
  C      -2.665157     -5.021946      6.691213
  C      -1.812020     -3.921780      6.817081
  C      -1.561676     -3.340709      8.064270
  C      -0.679483     -2.150411      8.209365
  O      -0.299467     -1.710534      9.276316
  C      -0.324406     -1.375351      6.919209
  O      -1.143365     -1.016361      6.121566
  Cl      1.391500     -0.963471      6.805373
  C      -2.132616     -3.893426      9.220793
  C      -2.971862     -4.992755      9.113765
  C      -3.264436     -5.562342      7.860752
  C      -4.258979     -6.651278      7.768594
  O      -4.774013     -7.124090      6.792359
  F      -4.619551     -7.121039      9.002768
  H      -0.161837     -3.103155      2.757246
  H      -0.655749      1.174195      2.982254
  H      -3.128203      0.880789      2.826657
  H      -6.477265     -5.166316      6.063133
  H     -10.040279     -2.791378      5.484900
  H      -9.591365     -2.794268      3.026166
  H      -1.360318     -3.520061      5.909804
  H      -1.920302     -3.441483     10.189645
  H      -3.440014     -5.407183     10.004774
  N      -4.407777     -3.114149      5.244330
  N      -4.660889     -2.198580      5.992118
  H      -5.396583     -2.421856      6.702650
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.968403836509
  N      -2.696144     -3.735264      2.716949
  C      -2.274451     -4.600248      1.606103
  C      -2.187329     -6.035137      2.085545
  N      -3.382045     -6.362122      2.914478
  C      -4.557955     -6.740612      2.084944
  C      -5.811889     -6.563582      2.918050
  N      -5.702152     -5.288070      3.636612
  Mo     -3.948242     -4.491423      4.089203
  N      -2.920234     -5.523506      5.390241
  C      -2.294442     -6.808210      5.056861
  C      -3.067392     -7.423311      3.911763
  H      -2.312551     -7.487642      5.921571
  H      -1.231996     -6.639614      4.803692
  H      -4.015622     -7.815828      4.298028
  H      -2.513926     -8.247085      3.433113
  H      -6.697095     -6.572156      2.268029
  H      -5.943342     -7.381631      3.648288
  H      -4.596653     -6.057862      1.225948
  H      -4.448610     -7.771794      1.711712
  H      -1.298428     -4.281239      1.209661
  H      -2.998670     -4.494219      0.778438
  H      -1.300394     -6.149700      2.722193
  H      -2.100547     -6.740883      1.243934
  C      -2.199416     -2.425051      2.730356
  C      -0.808929     -2.227622      2.755996
  C      -0.263953     -0.948244      2.866931
  C       1.205700     -0.733930      2.955132
  O       1.730545      0.355686      3.076371
  C       2.111320     -1.983796      2.962956
  O       2.046938     -2.858989      3.777399
  Cl      3.339593     -1.932931      1.682746
  C      -1.102430      0.180560      2.906434
  C      -2.472795      0.010661      2.831952
  C      -3.039260     -1.277418      2.745869
  C      -4.486702     -1.432737      2.597554
  O      -5.152626     -2.439560      2.688944
  F      -5.121969     -0.270738      2.297495
  C      -6.897021     -4.647349      4.038042
  C      -7.165405     -4.617598      5.415036
  C      -8.267191     -3.936474      5.936371
  C      -8.506123     -3.875663      7.398204
  O      -9.516813     -3.449129      7.922566
  C      -7.329607     -4.275228      8.316606
  O      -6.247193     -3.750215      8.282386
  Cl     -7.760168     -5.492752      9.511776
  C      -9.166572     -3.295394      5.068391
  C      -8.918277     -3.319494      3.705988
  C      -7.794978     -3.974570      3.163722
  C      -7.628645     -3.794431      1.699831
  O      -8.302168     -3.120984      0.978780
  F      -6.574660     -4.496189      1.163111
  C      -2.667391     -5.022930      6.691532
  C      -1.818892     -3.919771      6.821364
  C      -1.570188     -3.342605      8.070699
  C      -0.696356     -2.146671      8.218031
  O      -0.324521     -1.700867      9.285499
  C      -0.341045     -1.371614      6.928934
  O      -1.161873     -0.994559      6.141863
  Cl      1.381563     -0.992843      6.796904
  C      -2.136536     -3.903005      9.225718
  C      -2.970781     -5.005630      9.114783
  C      -3.263010     -5.570522      7.859450
  C      -4.254523     -6.661851      7.763643
  O      -4.771297     -7.129789      6.786059
  F      -4.610471     -7.139836      8.996029
  H      -0.162604     -3.104473      2.754058
  H      -0.659207      1.171687      2.996151
  H      -3.131569      0.877583      2.843288
  H      -6.475360     -5.155424      6.065699
  H     -10.030109     -2.770438      5.476704
  H      -9.589054     -2.796252      3.016991
  H      -1.370184     -3.512289      5.915339
  H      -1.925342     -3.453871     10.196080
  H      -3.435860     -5.426208     10.004476
  N      -4.403627     -3.116643      5.245336
  N      -4.654042     -2.202649      5.996269
  H      -5.371803     -2.432840      6.723522
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.968546228724
  N      -2.695663     -3.739382      2.707168
  C      -2.268264     -4.602923      1.597521
  C      -2.185203     -6.038735      2.076686
  N      -3.381289     -6.362298      2.905853
  C      -4.558973     -6.740455      2.076746
  C      -5.812824     -6.564217      2.911214
  N      -5.702051     -5.290208      3.633215
  Mo     -3.945891     -4.492652      4.079339
  N      -2.923932     -5.526652      5.387732
  C      -2.298638     -6.812802      5.051809
  C      -3.069321     -7.425517      3.903498
  H      -2.316475     -7.493920      5.914943
  H      -1.236187     -6.642513      4.799814
  H      -4.019304     -7.815716      4.287520
  H      -2.517409     -8.250095      3.424803
  H      -6.697555     -6.570965      2.260607
  H      -5.945128     -7.383780      3.639309
  H      -4.598146     -6.058041      1.217600
  H      -4.449283     -7.771775      1.704070
  H      -1.290321     -4.283974      1.205899
  H      -2.988637     -4.496049      0.766636
  H      -1.299774     -6.156050      2.714943
  H      -2.100465     -6.745100      1.235561
  C      -2.200133     -2.428632      2.729162
  C      -0.809829     -2.229319      2.757186
  C      -0.267761     -0.949237      2.875865
  C       1.201953     -0.731980      2.961475
  O       1.724320      0.360442      3.065610
  C       2.108945     -1.981367      2.990810
  O       2.027207     -2.853061      3.807726
  Cl      3.363745     -1.935021      1.738976
  C      -1.109296      0.176833      2.922097
  C      -2.479450      0.004489      2.847428
  C      -3.043689     -1.283629      2.751886
  C      -4.491412     -1.442213      2.607700
  O      -5.154632     -2.452302      2.691118
  F      -5.131379     -0.279430      2.324133
  C      -6.893479     -4.646007      4.036855
  C      -7.151308     -4.601099      5.415504
  C      -8.253012     -3.919046      5.935789
  C      -8.482575     -3.839135      7.396878
  O      -9.492013     -3.411519      7.922836
  C      -7.302460     -4.228952      8.313902
  O      -6.222483     -3.700337      8.276483
  Cl     -7.726792     -5.442985      9.514349
  C      -9.162847     -3.293880      5.067368
  C      -8.923929     -3.332145      3.704034
  C      -7.801272     -3.986860      3.161416
  C      -7.644137     -3.817454      1.695060
  O      -8.325285     -3.153683      0.972213
  F      -6.585402     -4.512155      1.159573
  C      -2.668183     -5.029541      6.690420
  C      -1.819905     -3.926186      6.820617
  C      -1.568586     -3.351522      8.070366
  C      -0.702551     -2.149757      8.214910
  O      -0.321883     -1.705794      9.279792
  C      -0.376128     -1.362192      6.925165
  O      -1.211474     -0.991185      6.150728
  Cl      1.340345     -0.959805      6.771897
  C      -2.128423     -3.916815      9.226128
  C      -2.962111     -5.019592      9.114585
  C      -3.260512     -5.579664      7.858227
  C      -4.258220     -6.664930      7.761518
  O      -4.779924     -7.126459      6.783695
  F      -4.614117     -7.144729      8.993474
  H      -0.162496     -3.105278      2.750016
  H      -0.668586      1.168457      3.017907
  H      -3.140015      0.869903      2.866159
  H      -6.453941     -5.127375      6.067741
  H     -10.026388     -2.769368      5.476075
  H      -9.603425     -2.819726      3.014467
  H      -1.372466     -3.517708      5.914809
  H      -1.914503     -3.470032     10.196928
  H      -3.423515     -5.443160     10.004716
  N      -4.388306     -3.115952      5.241383
  N      -4.640404     -2.203418      5.994974
  H      -5.348137     -2.429699      6.734108
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.968615484976
  N      -2.694013     -3.740059      2.703888
  C      -2.262420     -4.604082      1.595535
  C      -2.182420     -6.040097      2.075328
  N      -3.380710     -6.361947      2.902471
  C      -4.558143     -6.738928      2.071275
  C      -5.813368     -6.563508      2.904502
  N      -5.704317     -5.290499      3.629729
  Mo     -3.947016     -4.491479      4.074796
  N      -2.928811     -5.527863      5.387756
  C      -2.304050     -6.815068      5.051647
  C      -3.071854     -7.426370      3.900782
  H      -2.324233     -7.496657      5.914409
  H      -1.241032     -6.644641      4.801896
  H      -4.023347     -7.816030      4.281698
  H      -2.519026     -8.250598      3.422656
  H      -6.696788     -6.569349      2.252170
  H      -5.946348     -7.384052      3.631354
  H      -4.595449     -6.055802      1.212590
  H      -4.448255     -7.770234      1.698526
  H      -1.282730     -4.285802      1.207836
  H      -2.979850     -4.496416      0.762212
  H      -1.298892     -6.158193      2.716172
  H      -2.096881     -6.747102      1.234846
  C      -2.199151     -2.428872      2.727230
  C      -0.808975     -2.228520      2.755800
  C      -0.268168     -0.948066      2.877464
  C       1.201645     -0.729767      2.962613
  O       1.723241      0.363998      3.055016
  C       2.109038     -1.979231      3.005158
  O       2.015084     -2.850592      3.821268
  Cl      3.381114     -1.934221      1.771785
  C      -1.111073      0.176776      2.926317
  C      -2.481162      0.003107      2.851865
  C      -3.044479     -1.285157      2.753047
  C      -4.492538     -1.444822      2.610465
  O      -5.155202     -2.455951      2.690496
  F      -5.133483     -0.281785      2.332225
  C      -6.895022     -4.645912      4.034262
  C      -7.145927     -4.593268      5.414409
  C      -8.247591     -3.912534      5.936536
  C      -8.469511     -3.825004      7.398838
  O      -9.475894     -3.394704      7.928601
  C      -7.284177     -4.209112      8.313026
  O      -6.206146     -3.675174      8.273634
  Cl     -7.699372     -5.426309      9.513201
  C      -9.164908     -3.296638      5.069056
  C      -8.932251     -3.341562      3.704492
  C      -7.809407     -3.994333      3.159575
  C      -7.658004     -3.827147      1.692086
  O      -8.346683     -3.170611      0.969581
  F      -6.594229     -4.512842      1.155076
  C      -2.671662     -5.031961      6.690767
  C      -1.822450     -3.929136      6.820690
  C      -1.569724     -3.354985      8.070277
  C      -0.703459     -2.153237      8.212831
  O      -0.319818     -1.708944      9.276393
  C      -0.385899     -1.362273      6.922187
  O      -1.224998     -0.994775      6.150242
  Cl      1.328312     -0.948966      6.765141
  C      -2.128978     -3.920178      9.226464
  C      -2.963199     -5.022566      9.115136
  C      -3.262968     -5.582335      7.858750
  C      -4.260852     -6.667486      7.762222
  O      -4.782846     -7.128921      6.784485
  F      -4.616425     -7.147278      8.994518
  H      -0.160967     -3.103949      2.747489
  H      -0.671601      1.168778      3.024578
  H      -3.142519      0.867925      2.873637
  H      -6.442799     -5.112209      6.066402
  H     -10.028762     -2.773588      5.479074
  H      -9.617684     -2.835104      3.015833
  H      -1.374747     -3.521206      5.914700
  H      -1.913925     -3.473990     10.197361
  H      -3.423702     -5.446514     10.005642
  N      -4.381593     -3.114187      5.238196
  N      -4.635541     -2.205464      5.994031
  H      -5.331001     -2.439445      6.742480
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.968780182723
  N      -2.697085     -3.738676      2.706384
  C      -2.259548     -4.601649      1.598647
  C      -2.179427     -6.037806      2.077762
  N      -3.379518     -6.362136      2.901202
  C      -4.555454     -6.738805      2.066953
  C      -5.812873     -6.567779      2.898136
  N      -5.709806     -5.296075      3.627248
  Mo     -3.953584     -4.492273      4.074263
  N      -2.938071     -5.532680      5.390305
  C      -2.310616     -6.818462      5.052782
  C      -3.072344     -7.428492      3.898084
  H      -2.333154     -7.501754      5.914090
  H      -1.247142     -6.645274      4.806865
  H      -4.024468     -7.821763      4.273625
  H      -2.514725     -8.249269      3.419619
  H      -6.694440     -6.574796      2.243480
  H      -5.944462     -7.389842      3.623516
  H      -4.591454     -6.053768      1.209639
  H      -4.443756     -7.769442      1.692843
  H      -1.278757     -4.281757      1.215312
  H      -2.974356     -4.493665      0.763218
  H      -1.297957     -6.154643      2.721697
  H      -2.090220     -6.744310      1.237254
  C      -2.207784     -2.425355      2.727843
  C      -0.818579     -2.218777      2.755596
  C      -0.283227     -0.935971      2.877959
  C       1.185825     -0.711635      2.962726
  O       1.703110      0.385214      3.040217
  C       2.096712     -1.958372      3.029106
  O       1.987771     -2.826761      3.846705
  Cl      3.401076     -1.908982      1.830828
  C      -1.130984      0.185135      2.927048
  C      -2.500365      0.005436      2.853592
  C      -3.058443     -1.285122      2.754846
  C      -4.506007     -1.449956      2.612776
  O      -5.165266     -2.463500      2.691843
  F      -5.151002     -0.288964      2.336837
  C      -6.901221     -4.652807      4.027977
  C      -7.146111     -4.585006      5.408607
  C      -8.247512     -3.902272      5.926990
  C      -8.454030     -3.788227      7.389452
  O      -9.455914     -3.352921      7.923430
  C      -7.252891     -4.141273      8.296605
  O      -6.182125     -3.593490      8.236991
  Cl     -7.639929     -5.339660      9.524043
  C      -9.175016     -3.305837      5.056458
  C      -8.950237     -3.367635      3.691335
  C      -7.821802     -4.014095      3.150518
  C      -7.671272     -3.849293      1.683019
  O      -8.377100     -3.214909      0.957094
  F      -6.590083     -4.510701      1.150062
  C      -2.676100     -5.039660      6.693198
  C      -1.818357     -3.943130      6.823532
  C      -1.557781     -3.374034      8.073966
  C      -0.678690     -2.181741      8.217670
  O      -0.278713     -1.750559      9.280472
  C      -0.346136     -1.395052      6.927367
  O      -1.175984     -1.022393      6.148340
  Cl      1.371051     -0.985371      6.788641
  C      -2.119091     -3.937412      9.230157
  C      -2.960928     -5.033794      9.118406
  C      -3.267043     -5.589363      7.861645
  C      -4.269783     -6.670061      7.765342
  O      -4.796916     -7.126811      6.788174
  F      -4.622021     -7.152739      8.997680
  H      -0.166728     -3.091209      2.747625
  H      -0.696014      1.179132      3.025379
  H      -3.165223      0.867561      2.876239
  H      -6.436775     -5.090730      6.064283
  H     -10.039243     -2.781920      5.464239
  H      -9.636870     -2.874402      3.001955
  H      -1.368630     -3.537562      5.917398
  H      -1.898274     -3.495536     10.201744
  H      -3.421919     -5.456771     10.009164
  N      -4.380508     -3.116187      5.241103
  N      -4.647770     -2.207291      5.991478
  H      -5.332921     -2.447141      6.748097
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.968656439457
  N      -2.696261     -3.739290      2.706734
  C      -2.259337     -4.602688      1.598332
  C      -2.174705     -6.037179      2.079660
  N      -3.373937     -6.364380      2.902725
  C      -4.551082     -6.738523      2.068922
  C      -5.807664     -6.566073      2.900414
  N      -5.704765     -5.294109      3.628821
  Mo     -3.946903     -4.494909      4.078436
  N      -2.935088     -5.542048      5.392331
  C      -2.306450     -6.826172      5.053637
  C      -3.065405     -7.433260      3.895825
  H      -2.333970     -7.511338      5.913518
  H      -1.241814     -6.653407      4.812098
  H      -4.016965     -7.832103      4.267265
  H      -2.503429     -8.249435      3.414542
  H      -6.689669     -6.573263      2.246211
  H      -5.938162     -7.387426      3.626855
  H      -4.586045     -6.053686      1.211350
  H      -4.441999     -7.769653      1.695342
  H      -1.280242     -4.281210      1.212165
  H      -2.976978     -4.497036      0.765040
  H      -1.293180     -6.149058      2.724614
  H      -2.082154     -6.745005      1.240517
  C      -2.212468     -2.424481      2.722623
  C      -0.824559     -2.212653      2.740274
  C      -0.292274     -0.928573      2.858977
  C       1.176701     -0.702641      2.934701
  O       1.694471      0.394332      3.007100
  C       2.086746     -1.950347      3.005183
  O       1.952716     -2.834514      3.802307
  Cl      3.388799     -1.911632      1.803911
  C      -1.142543      0.190367      2.912559
  C      -2.511767      0.006129      2.846987
  C      -3.066365     -1.286559      2.753313
  C      -4.513848     -1.456039      2.617736
  O      -5.168624     -2.471800      2.703289
  F      -5.163884     -0.298686      2.338751
  C      -6.895516     -4.649488      4.026465
  C      -7.135104     -4.568754      5.407079
  C      -8.235142     -3.884458      5.923806
  C      -8.424437     -3.748774      7.387093
  O      -9.418786     -3.304840      7.927492
  C      -7.206446     -4.079353      8.283685
  O      -6.137153     -3.530557      8.195226
  Cl     -7.570146     -5.248861      9.543492
  C      -9.171923     -3.304959      5.051393
  C      -8.954706     -3.379838      3.685640
  C      -7.820415     -4.020194      3.148113
  C      -7.667064     -3.852401      1.681922
  O      -8.373404     -3.215955      0.958212
  F      -6.572046     -4.493656      1.151869
  C      -2.679815     -5.054984      6.698114
  C      -1.824421     -3.957450      6.838462
  C      -1.573800     -3.392998      8.093309
  C      -0.693447     -2.203302      8.252100
  O      -0.317224     -1.772330      9.323493
  C      -0.368745     -1.392308      6.973573
  O      -1.193304     -1.068608      6.167260
  Cl      1.333667     -0.917656      6.868344
  C      -2.144458     -3.961119      9.242756
  C      -2.982954     -5.059051      9.121049
  C      -3.277411     -5.611307      7.860266
  C      -4.270802     -6.699854      7.753019
  O      -4.787672     -7.157736      6.770911
  F      -4.626137     -7.190864      8.981373
  H      -0.169860     -3.082722      2.728524
  H      -0.709992      1.185823      3.007001
  H      -3.179115      0.866303      2.872071
  H      -6.419928     -5.063218      6.064865
  H     -10.036932     -2.781422      5.457840
  H      -9.640133     -2.898378      2.995581
  H      -1.369343     -3.546972      5.936476
  H      -1.931849     -3.522752     10.217789
  H      -3.449354     -5.486513     10.006900
  N      -4.365817     -3.117430      5.244647
  N      -4.629387     -2.212069      5.998095
  H      -5.309366     -2.455673      6.758349
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.968805508911
  N      -2.700644     -3.739231      2.709715
  C      -2.265310     -4.602283      1.600534
  C      -2.179698     -6.036808      2.081126
  N      -3.379109     -6.365889      2.902791
  C      -4.555673     -6.736829      2.067637
  C      -5.812287     -6.563463      2.898352
  N      -5.708154     -5.292676      3.628030
  Mo     -3.949838     -4.497521      4.081294
  N      -2.937395     -5.546218      5.390655
  C      -2.311173     -6.830954      5.052316
  C      -3.071562     -7.436100      3.894147
  H      -2.340487     -7.516278      5.912142
  H      -1.246035     -6.661043      4.810996
  H      -4.023114     -7.835320      4.265244
  H      -2.509950     -8.252008      3.411809
  H      -6.694392     -6.568738      2.244038
  H      -5.944163     -7.385594      3.623715
  H      -4.589146     -6.050680      1.211120
  H      -4.448300     -7.767492      1.692207
  H      -1.286716     -4.280668      1.213138
  H      -2.983892     -4.496414      0.768037
  H      -1.298209     -6.148090      2.726263
  H      -2.085496     -6.743878      1.241440
  C      -2.216504     -2.424715      2.725835
  C      -0.828616     -2.213061      2.749822
  C      -0.296181     -0.929495      2.873713
  C       1.172092     -0.703306      2.962433
  O       1.689041      0.393885      3.039145
  C       2.083183     -1.950041      3.032341
  O       1.975158     -2.814281      3.854758
  Cl      3.415638     -1.880537      1.865538
  C      -1.145988      0.190114      2.922715
  C      -2.514880      0.006527      2.850288
  C      -3.069407     -1.286106      2.754992
  C      -4.516508     -1.455123      2.616616
  O      -5.171294     -2.470343      2.704943
  F      -5.165856     -0.298523      2.331246
  C      -6.900182     -4.648767      4.024664
  C      -7.144257     -4.571705      5.404769
  C      -8.245938     -3.889254      5.921124
  C      -8.441938     -3.761948      7.384983
  O      -9.440349     -3.325283      7.923634
  C      -7.229921     -4.103585      8.286523
  O      -6.156415     -3.561828      8.202598
  Cl     -7.604436     -5.274437      9.541111
  C      -9.179538     -3.306846      5.047179
  C      -8.958651     -3.377828      3.681652
  C      -7.823324     -4.018700      3.145571
  C      -7.669333     -3.854975      1.678972
  O      -8.377211     -3.222873      0.952941
  F      -6.586655     -4.515800      1.147538
  C      -2.674436     -5.053153      6.692413
  C      -1.811004     -3.960915      6.821727
  C      -1.551379     -3.389212      8.071348
  C      -0.657908     -2.207785      8.219824
  O      -0.274911     -1.774679      9.288108
  C      -0.325496     -1.409906      6.934894
  O      -1.150345     -1.071571      6.134611
  Cl      1.373665     -0.923678      6.843467
  C      -2.123214     -3.944025      9.226695
  C      -2.970840     -5.036316      9.116102
  C      -3.272693     -5.596508      7.860626
  C      -4.273214     -6.679753      7.765194
  O      -4.797673     -7.141062      6.788724
  F      -4.629595     -7.156827      8.998723
  H      -0.174174     -3.083274      2.740858
  H      -0.713342      1.185208      3.020491
  H      -3.182065      0.866886      2.873018
  H      -6.431494     -5.069530      6.062578
  H     -10.046725     -2.785759      5.452379
  H      -9.643637     -2.896556      2.988909
  H      -1.356939     -3.560049      5.915040
  H      -1.904028     -3.499993     10.197690
  H      -3.437880     -5.453219     10.006642
  N      -4.371444     -3.120081      5.245704
  N      -4.624378     -2.217704      6.005272
  H      -5.308826     -2.462553      6.761293
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.968460683066
  N      -2.705323     -3.733583      2.717346
  C      -2.268624     -4.594334      1.607647
  C      -2.181986     -6.030460      2.084775
  N      -3.381552     -6.363096      2.904662
  C      -4.555607     -6.735401      2.067761
  C      -5.813352     -6.565338      2.897687
  N      -5.711759     -5.294850      3.628241
  Mo     -3.956098     -4.496981      4.084804
  N      -2.939117     -5.541069      5.390856
  C      -2.313058     -6.826323      5.053852
  C      -3.073928     -7.432899      3.896178
  H      -2.339809     -7.510994      5.914192
  H      -1.248361     -6.656738      4.810997
  H      -4.025027     -7.831320      4.268780
  H      -2.513391     -8.250261      3.414861
  H      -6.695170     -6.572389      2.243182
  H      -5.944849     -7.388700      3.621686
  H      -4.590301     -6.047920      1.212536
  H      -4.445515     -7.764859      1.689785
  H      -1.289907     -4.271137      1.221589
  H      -2.985801     -4.487803      0.774013
  H      -1.300520     -6.143121      2.729501
  H      -2.086327     -6.734866      1.243015
  C      -2.220960     -2.418813      2.737988
  C      -0.832795     -2.206863      2.777341
  C      -0.302049     -0.923028      2.907988
  C       1.164366     -0.693450      3.017988
  O       1.676122      0.404909      3.109831
  C       2.079669     -1.935651      3.103976
  O       1.951329     -2.811908      3.910278
  Cl      3.370778     -1.912748      1.889077
  C      -1.152832      0.196408      2.946687
  C      -2.520722      0.012731      2.859889
  C      -3.073762     -1.279971      2.759931
  C      -4.519785     -1.449007      2.612184
  O      -5.175592     -2.463473      2.699633
  F      -5.167575     -0.292299      2.321074
  C      -6.907597     -4.654241      4.021963
  C      -7.163403     -4.587754      5.400771
  C      -8.271825     -3.910495      5.913055
  C      -8.495476     -3.803924      7.374427
  O      -9.507135     -3.380204      7.898528
  C      -7.304196     -4.155481      8.296604
  O      -6.229912     -3.614351      8.237418
  Cl     -7.703939     -5.335547      9.534723
  C      -9.195385     -3.318902      5.035162
  C      -8.961596     -3.378038      3.671662
  C      -7.825833     -4.020717      3.139199
  C      -7.669752     -3.862205      1.671577
  O      -8.375262     -3.232493      0.941210
  F      -6.584078     -4.520979      1.144794
  C      -2.663655     -5.037906      6.686804
  C      -1.787081     -3.954982      6.798742
  C      -1.509773     -3.374201      8.040032
  C      -0.601329     -2.201701      8.168276
  O      -0.171065     -1.784845      9.225214
  C      -0.229592     -1.451281      6.866580
  O      -1.040254     -1.070173      6.070966
  Cl      1.494268     -1.070771      6.753947
  C      -2.077428     -3.911389      9.205555
  C      -2.940039     -4.993670      9.112474
  C      -3.259512     -5.562047      7.864953
  C      -4.278034     -6.629662      7.787874
  O      -4.814059     -7.094858      6.819644
  F      -4.629448     -7.092232      9.028232
  H      -0.177969     -3.077021      2.775272
  H      -0.721427      1.191402      3.049986
  H      -3.188453      0.872729      2.876186
  H      -6.458114     -5.094564      6.059805
  H     -10.067333     -2.802501      5.436534
  H      -9.647244     -2.892006      2.972688
  H      -1.336727     -3.568459      5.885043
  H      -1.844688     -3.460428     10.170078
  H      -3.405199     -5.395601     10.010730
  N      -4.386678     -3.121162      5.249954
  N      -4.640257     -2.213406      6.005394
  H      -5.337325     -2.451352      6.752850
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.968857383821
  N      -2.697162     -3.736649      2.704389
  C      -2.267896     -4.600160      1.593667
  C      -2.182644     -6.035615      2.072400
  N      -3.377969     -6.363510      2.900062
  C      -4.557978     -6.735323      2.070905
  C      -5.810761     -6.561489      2.907476
  N      -5.704218     -5.289426      3.635327
  Mo     -3.943274     -4.492915      4.080687
  N      -2.925511     -5.540015      5.386107
  C      -2.301328     -6.826079      5.046974
  C      -3.065687     -7.432524      3.891337
  H      -2.327885     -7.510809      5.907208
  H      -1.236881     -6.657241      4.802547
  H      -4.015497     -7.830515      4.267473
  H      -2.507032     -8.250078      3.408293
  H      -6.695724     -6.569405      2.257557
  H      -5.939118     -7.382826      3.634284
  H      -4.595944     -6.049400      1.214532
  H      -4.452106     -7.765849      1.694596
  H      -1.289953     -4.280068      1.203095
  H      -2.988751     -4.492454      0.763427
  H      -1.298046     -6.149518      2.712583
  H      -2.093908     -6.741833      1.231462
  C      -2.210411     -2.422705      2.715839
  C      -0.821513     -2.214373      2.738515
  C      -0.286144     -0.931577      2.858184
  C       1.182268     -0.707272      2.950080
  O       1.699743      0.389769      3.022649
  C       2.091630     -1.954508      3.034757
  O       1.967630     -2.823211      3.849862
  Cl      3.414773     -1.909645      1.856383
  C      -1.133869      0.189855      2.904179
  C      -2.503230      0.009303      2.832559
  C      -3.060762     -1.282088      2.740597
  C      -4.508464     -1.448339      2.603894
  O      -5.166460     -2.460968      2.699351
  F      -5.155203     -0.291263      2.313066
  C      -6.897156     -4.648019      4.034024
  C      -7.142176     -4.574834      5.414402
  C      -8.249033     -3.898317      5.930596
  C      -8.463576     -3.782045      7.391855
  O      -9.473966     -3.359048      7.918858
  C      -7.262873     -4.114418      8.308588
  O      -6.190793     -3.571853      8.230647
  Cl     -7.649849     -5.271141      9.572306
  C      -9.181938     -3.315808      5.056601
  C      -8.958566     -3.381237      3.692023
  C      -7.823570     -4.020528      3.155037
  C      -7.676349     -3.861741      1.686424
  O      -8.392098     -3.239823      0.959250
  F      -6.578544     -4.497256      1.156694
  C      -2.663984     -5.049768      6.690562
  C      -1.802405     -3.956838      6.828383
  C      -1.551884     -3.388078      8.081691
  C      -0.670426     -2.198898      8.241396
  O      -0.270692     -1.787175      9.311985
  C      -0.327987     -1.395932      6.962898
  O      -1.146031     -1.058341      6.155491
  Cl      1.373357     -0.918250      6.879551
  C      -2.126645     -3.949896      9.231999
  C      -2.971896     -5.042624      9.112907
  C      -3.268058     -5.596819      7.853639
  C      -4.272606     -6.674870      7.747432
  O      -4.788802     -7.132948      6.765187
  F      -4.638823     -7.156031      8.976495
  H      -0.169004     -3.086286      2.731771
  H      -0.699079      1.184121      2.999791
  H      -3.168499      0.871120      2.852736
  H      -6.430303     -5.075601      6.070974
  H     -10.052318     -2.799959      5.461847
  H      -9.649071     -2.900599      2.996613
  H      -1.345506     -3.551447      5.926255
  H      -1.914672     -3.508096     10.205493
  H      -3.443667     -5.462861      9.999244
  N      -4.361499     -3.113313      5.246922
  N      -4.619393     -2.199951      5.996037
  H      -5.317328     -2.428893      6.745815
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.968399312404
  N      -2.709719     -3.735733      2.713238
  C      -2.273282     -4.596117      1.602663
  C      -2.178871     -6.029947      2.083232
  N      -3.376711     -6.366659      2.903783
  C      -4.552796     -6.737457      2.068699
  C      -5.808606     -6.566126      2.900881
  N      -5.706312     -5.294120      3.628438
  Mo     -3.949011     -4.502925      4.086715
  N      -2.933706     -5.553205      5.388694
  C      -2.306952     -6.836658      5.050494
  C      -3.066406     -7.439428      3.890596
  H      -2.338565     -7.522944      5.909623
  H      -1.241165     -6.667958      4.811191
  H      -4.016662     -7.843632      4.259929
  H      -2.502224     -8.251828      3.405281
  H      -6.692049     -6.574818      2.248456
  H      -5.937166     -7.387896      3.627366
  H      -4.588052     -6.050997      1.212518
  H      -4.445008     -7.767668      1.692177
  H      -1.297411     -4.269636      1.212367
  H      -2.994450     -4.494029      0.771898
  H      -1.296891     -6.135468      2.728819
  H      -2.079097     -6.736296      1.243462
  C      -2.230030     -2.420229      2.732777
  C      -0.843296     -2.204810      2.759343
  C      -0.314010     -0.920790      2.887110
  C       1.153007     -0.694029      2.986264
  O       1.669534      0.402312      3.078045
  C       2.060868     -1.941816      3.070978
  O       1.941050     -2.803028      3.895164
  Cl      3.402413     -1.883879      1.913324
  C      -1.165820      0.197438      2.934675
  C      -2.534100      0.010597      2.859419
  C      -3.085123     -1.283617      2.763007
  C      -4.531493     -1.457160      2.624684
  O      -5.182293     -2.474348      2.716621
  F      -5.184792     -0.303526      2.334946
  C      -6.899342     -4.649839      4.020167
  C      -7.146073     -4.570091      5.399584
  C      -8.250920     -3.891558      5.913068
  C      -8.449011     -3.764017      7.376628
  O      -9.445077     -3.318821      7.912710
  C      -7.233943     -4.094319      8.279259
  O      -6.162278     -3.549354      8.187418
  Cl     -7.600828     -5.252258      9.546491
  C      -9.185237     -3.314444      5.036370
  C      -8.961948     -3.386547      3.671371
  C      -7.821930     -4.022877      3.138737
  C      -7.661435     -3.853474      1.673650
  O      -8.380473     -3.238370      0.943890
  F      -6.580182     -4.517102      1.142816
  C      -2.667071     -5.055412      6.687733
  C      -1.788563     -3.974674      6.810411
  C      -1.525556     -3.395656      8.055811
  C      -0.612509     -2.228491      8.200424
  O      -0.246342     -1.783868      9.269855
  C      -0.271292     -1.437212      6.913158
  O      -1.081988     -1.148946      6.078864
  Cl      1.433703     -0.978328      6.812606
  C      -2.111800     -3.930779      9.213369
  C      -2.973445     -5.013055      9.109726
  C      -3.276238     -5.581838      7.858435
  C      -4.286894     -6.656536      7.769864
  O      -4.815322     -7.120210      6.796693
  F      -4.663121     -7.107062      9.007598
  H      -0.186753     -3.073462      2.749296
  H      -0.735361      1.193244      3.034933
  H      -3.203599      0.869232      2.881350
  H      -6.432670     -5.064286      6.059480
  H     -10.054877     -2.795600      5.439225
  H      -9.643892     -2.908526      2.976122
  H      -1.325449     -3.587950      5.901382
  H      -1.890467     -3.480765     10.181135
  H      -3.449309     -5.415548     10.002238
  N      -4.368628     -3.127132      5.252993
  N      -4.613599     -2.226210      6.015480
  H      -5.298074     -2.474449      6.769507
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.968754566580
  N      -2.706544     -3.737425      2.710520
  C      -2.272478     -4.598178      1.599408
  C      -2.182081     -6.032966      2.078176
  N      -3.379298     -6.367178      2.900350
  C      -4.556927     -6.736297      2.066645
  C      -5.811963     -6.564716      2.900279
  N      -5.708553     -5.293954      3.630237
  Mo     -3.949178     -4.501465      4.084148
  N      -2.933723     -5.552922      5.386460
  C      -2.308318     -6.837174      5.047004
  C      -3.068880     -7.439788      3.887537
  H      -2.339115     -7.523594      5.905974
  H      -1.242783     -6.668716      4.806683
  H      -4.019087     -7.842446      4.258236
  H      -2.506169     -8.253228      3.402248
  H      -6.695748     -6.572227      2.248344
  H      -5.940737     -7.387283      3.625720
  H      -4.592425     -6.048575      1.211545
  H      -4.450610     -7.766107      1.688529
  H      -1.295433     -4.274128      1.209988
  H      -2.993011     -4.492875      0.768547
  H      -1.299540     -6.142128      2.722263
  H      -2.085778     -6.738548      1.237413
  C      -2.224302     -2.422453      2.727591
  C      -0.836801     -2.209169      2.754821
  C      -0.305860     -0.925625      2.883148
  C       1.161378     -0.698995      2.983745
  O       1.677676      0.398208      3.063403
  C       2.071354     -1.945695      3.069767
  O       1.937904     -2.820304      3.877372
  Cl      3.398024     -1.900821      1.894922
  C      -1.156700      0.193437      2.930109
  C      -2.525187      0.008605      2.853594
  C      -3.078039     -1.284630      2.756712
  C      -4.524761     -1.455726      2.618052
  O      -5.178222     -2.471174      2.711313
  F      -5.175490     -0.300955      2.326768
  C      -6.901257     -4.649843      4.022981
  C      -7.144904     -4.564180      5.402834
  C      -8.249479     -3.883974      5.915360
  C      -8.447386     -3.749396      7.377942
  O      -9.449415     -3.316605      7.913095
  C      -7.235402     -4.079951      8.283466
  O      -6.162746     -3.537391      8.192105
  Cl     -7.607030     -5.233572      9.553454
  C      -9.186183     -3.311848      5.038024
  C      -8.966358     -3.390895      3.672952
  C      -7.828057     -4.029952      3.140472
  C      -7.676634     -3.876319      1.672377
  O      -8.393797     -3.260565      0.941212
  F      -6.575302     -4.511230      1.148368
  C      -2.665204     -5.058229      6.686887
  C      -1.790391     -3.974776      6.813043
  C      -1.527666     -3.400088      8.060835
  C      -0.621883     -2.227720      8.210470
  O      -0.239540     -1.799351      9.280972
  C      -0.286704     -1.426756      6.927849
  O      -1.112720     -1.079903      6.132135
  Cl      1.394852     -0.881562      6.877479
  C      -2.108619     -3.943711      9.216994
  C      -2.966956     -5.027897      9.109712
  C      -3.271062     -5.591003      7.856228
  C      -4.279821     -6.666951      7.763957
  O      -4.799798     -7.135321      6.788537
  F      -4.643964     -7.133595      8.999398
  H      -0.181453     -3.078771      2.745786
  H      -0.725204      1.188700      3.030924
  H      -3.193435      0.868173      2.875167
  H      -6.430526     -5.056282      6.063222
  H     -10.055516     -2.792095      5.440394
  H      -9.653344     -2.918269      2.975786
  H      -1.330952     -3.582314      5.905524
  H      -1.887451     -3.497313     10.186414
  H      -3.439884     -5.436070     10.001150
  N      -4.364180     -3.124274      5.251519
  N      -4.607474     -2.221463      6.014213
  H      -5.292739     -2.465252      6.769913
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.968261172729
  N      -2.701821     -3.734137      2.702217
  C      -2.271053     -4.596613      1.591064
  C      -2.184428     -6.032913      2.068484
  N      -3.378609     -6.362581      2.897465
  C      -4.559991     -6.735085      2.069997
  C      -5.811885     -6.563196      2.909217
  N      -5.706657     -5.290991      3.638413
  Mo     -3.944451     -4.492327      4.080399
  N      -2.924765     -5.539809      5.384645
  C      -2.300283     -6.826432      5.044543
  C      -3.063866     -7.432630      3.887522
  H      -2.326744     -7.511658      5.904440
  H      -1.235729     -6.657257      4.800832
  H      -4.012927     -7.831971      4.263818
  H      -2.504928     -8.249334      3.403393
  H      -6.697769     -6.573249      2.260708
  H      -5.937894     -7.385112      3.635653
  H      -4.600323     -6.048693      1.214268
  H      -4.453681     -7.765179      1.692513
  H      -1.293210     -4.275220      1.201101
  H      -2.991424     -4.489176      0.760362
  H      -1.299442     -6.146704      2.708125
  H      -2.095650     -6.738516      1.227055
  C      -2.216152     -2.419127      2.714878
  C      -0.827045     -2.209608      2.741258
  C      -0.293240     -0.926118      2.862832
  C       1.174527     -0.698434      2.961824
  O       1.689162      0.400770      3.018528
  C       2.086904     -1.942242      3.069038
  O       1.963417     -2.796833      3.898937
  Cl      3.431066     -1.897354      1.915742
  C      -1.142711      0.194126      2.905273
  C      -2.511699      0.012199      2.830523
  C      -3.068023     -1.279482      2.737789
  C      -4.515940     -1.446718      2.602063
  O      -5.174353     -2.459065      2.699994
  F      -5.163029     -0.289970      2.310456
  C      -6.900376     -4.649393      4.034632
  C      -7.142622     -4.563417      5.415333
  C      -8.253075     -3.887901      5.927044
  C      -8.472975     -3.760357      7.386207
  O      -9.488209     -3.339305      7.905524
  C      -7.277510     -4.080481      8.313058
  O      -6.206728     -3.536041      8.235762
  Cl     -7.668622     -5.223963      9.586663
  C      -9.190197     -3.318379      5.049172
  C      -8.968611     -3.395380      3.685177
  C      -7.833348     -4.036369      3.151272
  C      -7.693701     -3.895615      1.679513
  O      -8.409949     -3.278671      0.948441
  F      -6.572207     -4.495800      1.159375
  C      -2.659500     -5.050374      6.689847
  C      -1.797398     -3.958070      6.827727
  C      -1.545377     -3.390395      8.081204
  C      -0.668306     -2.197632      8.241011
  O      -0.229969     -1.812496      9.306293
  C      -0.305591     -1.408395      6.959214
  O      -1.108764     -1.089439      6.129594
  Cl      1.411925     -0.997294      6.856574
  C      -2.116774     -3.954866      9.231844
  C      -2.961740     -5.047706      9.112719
  C      -3.260492     -5.599705      7.852984
  C      -4.261648     -6.680662      7.746344
  O      -4.765979     -7.149436      6.763070
  F      -4.618216     -7.171432      8.974685
  H      -0.173969     -3.081117      2.735529
  H      -0.709407      1.188884      3.002207
  H      -3.177923      0.873304      2.849412
  H      -6.428215     -5.056362      6.074939
  H     -10.063174     -2.804134      5.451141
  H      -9.667703     -2.925028      2.983845
  H      -1.342853     -3.551229      5.925848
  H      -1.903504     -3.514062     10.205457
  H      -3.430444     -5.470319      9.999496
  N      -4.355778     -3.111491      5.249559
  N      -4.610554     -2.193236      5.995404
  H      -5.308861     -2.414617      6.748229
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.968720358988
  N      -2.700488     -3.732404      2.706192
  C      -2.270933     -4.593794      1.594076
  C      -2.181600     -6.029520      2.071242
  N      -3.375597     -6.361627      2.898891
  C      -4.556058     -6.731972      2.070023
  C      -5.808180     -6.560095      2.908058
  N      -5.702752     -5.288810      3.637665
  Mo     -3.941136     -4.493720      4.083985
  N      -2.921701     -5.543180      5.384468
  C      -2.297347     -6.828581      5.044141
  C      -3.061139     -7.432860      3.886756
  H      -2.325345     -7.514510      5.903400
  H      -1.232479     -6.660168      4.801247
  H      -4.010021     -7.833848      4.262051
  H      -2.501302     -8.248148      3.401250
  H      -6.694007     -6.569101      2.259255
  H      -5.934771     -7.382418      3.634028
  H      -4.595169     -6.044470      1.215048
  H      -4.450529     -7.761656      1.691297
  H      -1.294115     -4.271219      1.202620
  H      -2.992801     -4.486974      0.764591
  H      -1.296454     -6.141647      2.711028
  H      -2.090915     -6.734555      1.229473
  C      -2.215561     -2.417643      2.719051
  C      -0.826910     -2.207471      2.742083
  C      -0.293091     -0.924146      2.862550
  C       1.174848     -0.697657      2.955981
  O       1.690896      0.400289      3.024355
  C       2.085908     -1.943128      3.050195
  O       1.952885     -2.814406      3.861149
  Cl      3.404817     -1.910263      1.866724
  C      -1.142207      0.196295      2.908130
  C      -2.511254      0.014078      2.835824
  C      -3.067091     -1.278034      2.743955
  C      -4.514674     -1.445973      2.608243
  O      -5.171815     -2.458572      2.707471
  F      -5.162370     -0.290117      2.313538
  C      -6.896436     -4.647628      4.033134
  C      -7.140388     -4.565407      5.413284
  C      -8.250254     -3.891253      5.926023
  C      -8.466814     -3.768502      7.386313
  O      -9.479731     -3.346927      7.909755
  C      -7.267466     -4.093688      8.307197
  O      -6.195853     -3.550631      8.225756
  Cl     -7.654004     -5.240089      9.579523
  C      -9.186577     -3.318991      5.048842
  C      -8.964657     -3.393582      3.684597
  C      -7.827167     -4.031243      3.150789
  C      -7.683698     -3.884816      1.680505
  O      -8.427659     -3.309525      0.943182
  F      -6.595672     -4.537532      1.151774
  C      -2.659140     -5.053656      6.689400
  C      -1.788133     -3.968564      6.827871
  C      -1.535562     -3.400461      8.081052
  C      -0.641663     -2.220619      8.244071
  O      -0.236895     -1.818581      9.316444
  C      -0.292598     -1.415793      6.967923
  O      -1.104843     -1.087599      6.150557
  Cl      1.407074     -0.932985      6.894981
  C      -2.119823     -3.954728      9.230277
  C      -2.975400     -5.039369      9.110514
  C      -3.271931     -5.593618      7.851370
  C      -4.283664     -6.664964      7.744396
  O      -4.806783     -7.115565      6.762424
  F      -4.678435     -7.119683      8.974870
  H      -0.173382     -3.078636      2.733655
  H      -0.708622      1.191074      3.003814
  H      -3.177706      0.875004      2.855412
  H      -6.426400     -5.059736      6.072347
  H     -10.059192     -2.804827      5.451402
  H      -9.658406     -2.922209      2.985686
  H      -1.325385     -3.568595      5.926463
  H      -1.906709     -3.513256     10.203655
  H      -3.453766     -5.453554      9.996152
  N      -4.353808     -3.114163      5.252586
  N      -4.603425     -2.200488      6.004215
  H      -5.301564     -2.427615      6.754477
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.967953156172
  N      -2.711884     -3.737701      2.720338
  C      -2.274988     -4.598263      1.610780
  C      -2.180219     -6.031598      2.091761
  N      -3.379004     -6.369659      2.909460
  C      -4.552791     -6.738635      2.071753
  C      -5.809780     -6.566731      2.901148
  N      -5.709257     -5.294400      3.627503
  Mo     -3.952373     -4.506709      4.091679
  N      -2.937751     -5.556460      5.391038
  C      -2.312268     -6.840016      5.056181
  C      -3.070969     -7.442305      3.896017
  H      -2.346491     -7.525032      5.916191
  H      -1.245885     -6.673545      4.818206
  H      -4.021659     -7.846481      4.264379
  H      -2.506299     -8.254849      3.411462
  H      -6.692543     -6.577269      2.247932
  H      -5.938817     -7.387663      3.628584
  H      -4.585825     -6.051321      1.216165
  H      -4.445373     -7.768514      1.694262
  H      -1.298730     -4.271849      1.221444
  H      -2.995100     -4.496513      0.779063
  H      -1.299022     -6.136460      2.738548
  H      -2.078055     -6.737486      1.251828
  C      -2.233042     -2.421873      2.738379
  C      -0.846555     -2.204229      2.768826
  C      -0.319470     -0.918896      2.894204
  C       1.146850     -0.687148      2.993054
  O       1.659763      0.411294      3.080289
  C       2.061513     -1.930140      3.071873
  O       1.952473     -2.793053      3.895612
  Cl      3.389248     -1.868995      1.897613
  C      -1.173006      0.198384      2.936041
  C      -2.540580      0.009467      2.856330
  C      -3.088923     -1.286077      2.762913
  C      -4.534209     -1.461971      2.620042
  O      -5.184116     -2.478592      2.717193
  F      -5.187139     -0.310879      2.317566
  C      -6.903818     -4.651189      4.015457
  C      -7.155364     -4.577141      5.393977
  C      -8.264049     -3.905902      5.907484
  C      -8.468727     -3.791094      7.371495
  O      -9.471969     -3.361702      7.907442
  C      -7.257720     -4.130962      8.275848
  O      -6.184532     -3.587449      8.188656
  Cl     -7.629479     -5.296214      9.535091
  C      -9.197426     -3.327913      5.030197
  C      -8.969096     -3.392833      3.665496
  C      -7.824703     -4.022387      3.133702
  C      -7.660093     -3.844585      1.670303
  O      -8.367397     -3.210063      0.945603
  F      -6.522251     -4.420880      1.155472
  C      -2.668677     -5.052544      6.686669
  C      -1.772147     -3.986438      6.800368
  C      -1.495634     -3.403991      8.040954
  C      -0.549874     -2.262023      8.178622
  O      -0.187187     -1.813312      9.247688
  C      -0.213368     -1.472300      6.888733
  O      -1.038637     -1.133475      6.088155
  Cl      1.471627     -0.942520      6.825885
  C      -2.094609     -3.916382      9.202346
  C      -2.978578     -4.981608      9.107456
  C      -3.290102     -5.556928      7.861236
  C      -4.321626     -6.612736      7.782353
  O      -4.839674     -7.095285      6.812755
  F      -4.695886     -7.055053      9.023712
  H      -0.188469     -3.071805      2.761858
  H      -0.744114      1.195153      3.033638
  H      -3.211526      0.867098      2.872554
  H      -6.442560     -5.072618      6.053552
  H     -10.069888     -2.813617      5.432504
  H      -9.647083     -2.914504      2.971253
  H      -1.302170     -3.616348      5.888164
  H      -1.863665     -3.463524     10.166547
  H      -3.463547     -5.365984     10.003041
  N      -4.372281     -3.129408      5.254801
  N      -4.608403     -2.234247      6.025791
  H      -5.296014     -2.488145      6.774209
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.968930851934
  N      -2.708827     -3.733094      2.712160
  C      -2.276474     -4.593233      1.599487
  C      -2.184893     -6.028897      2.076262
  N      -3.380380     -6.364501      2.900784
  C      -4.559531     -6.733587      2.069203
  C      -5.812943     -6.562252      2.905422
  N      -5.709180     -5.290977      3.635456
  Mo     -3.948304     -4.498588      4.088232
  N      -2.929701     -5.551328      5.386435
  C      -2.304700     -6.835844      5.045381
  C      -3.067006     -7.438013      3.886262
  H      -2.334722     -7.522641      5.904160
  H      -1.239317     -6.667665      4.804181
  H      -4.016162     -7.841420      4.258766
  H      -2.505142     -8.250999      3.399233
  H      -6.698059     -6.571199      2.255329
  H      -5.940102     -7.384749      3.631226
  H      -4.596958     -6.045489      1.214547
  H      -4.453857     -7.763108      1.690067
  H      -1.299982     -4.268751      1.208888
  H      -2.997976     -4.487337      0.769519
  H      -1.301008     -6.138792      2.718366
  H      -2.090090     -6.733411      1.234427
  C      -2.225577     -2.417824      2.728043
  C      -0.837633     -2.206052      2.755717
  C      -0.305379     -0.922744      2.881189
  C       1.161951     -0.696529      2.981772
  O       1.678135      0.400859      3.059595
  C       2.071104     -1.943009      3.079136
  O       1.940485     -2.807769      3.897599
  Cl      3.409555     -1.898443      1.917816
  C      -1.155168      0.197228      2.925069
  C      -2.523790      0.013791      2.848123
  C      -3.078100     -1.278992      2.753995
  C      -4.525405     -1.448119      2.616674
  O      -5.181346     -2.461345      2.715411
  F      -5.173723     -0.292988      2.320386
  C      -6.903357     -4.647508      4.025100
  C      -7.149332     -4.556899      5.404447
  C      -8.258499     -3.879187      5.911941
  C      -8.469235     -3.744728      7.372616
  O      -9.476595     -3.310791      7.896864
  C      -7.264464     -4.064644      8.290316
  O      -6.192328     -3.521772      8.200826
  Cl     -7.644969     -5.203490      9.570770
  C      -9.194369     -3.312452      5.030276
  C      -8.971878     -3.396832      3.666257
  C      -7.832314     -4.036491      3.138088
  C      -7.684843     -3.897736      1.667793
  O      -8.413307     -3.304568      0.929036
  F      -6.576764     -4.525276      1.149439
  C      -2.658595     -5.058499      6.688057
  C      -1.783930     -3.975222      6.815445
  C      -1.518893     -3.403948      8.064346
  C      -0.613758     -2.231029      8.216244
  O      -0.214029     -1.817638      9.286170
  C      -0.279474     -1.426316      6.935436
  O      -1.100568     -1.104288      6.124254
  Cl      1.412017     -0.917393      6.858494
  C      -2.097042     -3.951491      9.220050
  C      -2.954715     -5.036051      9.111446
  C      -3.260705     -5.595867      7.856934
  C      -4.263717     -6.676904      7.763349
  O      -4.770191     -7.157101      6.786580
  F      -4.617841     -7.154305      8.997685
  H      -0.183224     -3.076497      2.748441
  H      -0.722609      1.192220      3.023849
  H      -3.191174      0.874074      2.867408
  H      -6.435565     -5.045749      6.067755
  H     -10.066658     -2.794676      5.428855
  H      -9.661859     -2.930394      2.964682
  H      -1.327587     -3.579276      5.908197
  H      -1.874067     -3.507818     10.190287
  H      -3.424540     -5.447842     10.002812
  N      -4.360010     -3.120235      5.256803
  N      -4.603944     -2.209939      6.011817
  H      -5.297858     -2.442657      6.763233
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.968127264554
  N      -2.704950     -3.733174      2.703151
  C      -2.272500     -4.593471      1.591533
  C      -2.178849     -6.028696      2.069675
  N      -3.371999     -6.363870      2.897324
  C      -4.551938     -6.737499      2.068891
  C      -5.804305     -6.567758      2.907531
  N      -5.702368     -5.294590      3.634874
  Mo     -3.941722     -4.497346      4.081722
  N      -2.920758     -5.544214      5.382628
  C      -2.294038     -6.829070      5.043805
  C      -3.055183     -7.434653      3.885253
  H      -2.322247     -7.514586      5.903331
  H      -1.229060     -6.659128      4.802465
  H      -4.003315     -7.838002      4.259800
  H      -2.493285     -8.248553      3.399828
  H      -6.690559     -6.581637      2.259626
  H      -5.927566     -7.388932      3.635304
  H      -4.592959     -6.051104      1.213228
  H      -4.444095     -7.767340      1.691232
  H      -1.296586     -4.268161      1.200047
  H      -2.994464     -4.489421      0.761788
  H      -1.293738     -6.137677      2.710033
  H      -2.085694     -6.734114      1.228519
  C      -2.222642     -2.417482      2.717974
  C      -0.834478     -2.204826      2.744124
  C      -0.303393     -0.920762      2.868130
  C       1.163811     -0.692180      2.967654
  O       1.678673      0.406576      3.031940
  C       2.076664     -1.936585      3.058672
  O       1.949183     -2.805750      3.872785
  Cl      3.402411     -1.893174      1.883598
  C      -1.154800      0.197943      2.913004
  C      -2.523403      0.013162      2.837873
  C      -3.076640     -1.279888      2.743366
  C      -4.524001     -1.450968      2.607473
  O      -5.179395     -2.464676      2.707630
  F      -5.173931     -0.296403      2.312211
  C      -6.896602     -4.654651      4.030678
  C      -7.135782     -4.568727      5.411586
  C      -8.246198     -3.898173      5.927046
  C      -8.454198     -3.769871      7.387949
  O      -9.467085     -3.354774      7.916671
  C      -7.250381     -4.094741      8.303180
  O      -6.179907     -3.549529      8.218669
  Cl     -7.628413     -5.246668      9.572779
  C      -9.189315     -3.333577      5.052315
  C      -8.971693     -3.410159      3.687384
  C      -7.832898     -4.043016      3.150183
  C      -7.694243     -3.893102      1.679665
  O      -8.430973     -3.301138      0.948280
  F      -6.565048     -4.476230      1.156286
  C      -2.659230     -5.052484      6.687343
  C      -1.779840     -3.974157      6.825935
  C      -1.530872     -3.401548      8.077797
  C      -0.629923     -2.226816      8.240713
  O      -0.212676     -1.833954      9.311585
  C      -0.251919     -1.441081      6.960962
  O      -1.048302     -1.112520      6.128301
  Cl      1.454931     -0.982738      6.905892
  C      -2.127240     -3.945078      9.225898
  C      -2.992262     -5.022138      9.105828
  C      -3.284890     -5.580683      7.847619
  C      -4.307225     -6.641582      7.738521
  O      -4.852965     -7.064274      6.756532
  F      -4.761227     -7.037332      8.969090
  H      -0.179480     -3.074878      2.736204
  H      -0.723350      1.193364      3.011468
  H      -3.191622      0.872688      2.857952
  H      -6.416676     -5.057418      6.069341
  H     -10.062381     -2.821891      5.457109
  H      -9.670997     -2.942228      2.989307
  H      -1.308251     -3.582437      5.925572
  H      -1.917478     -3.499840     10.198265
  H      -3.481346     -5.426425      9.990187
  N      -4.352601     -3.117440      5.250598
  N      -4.593181     -2.208897      6.011527
  H      -5.285132     -2.440873      6.766478
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.968987008590
  N      -2.706947     -3.733078      2.707588
  C      -2.274674     -4.593469      1.596179
  C      -2.181327     -6.028281      2.074771
  N      -3.375457     -6.363470      2.900688
  C      -4.554533     -6.734897      2.070592
  C      -5.807434     -6.564157      2.907602
  N      -5.704745     -5.291776      3.635240
  Mo     -3.944113     -4.497815      4.085038
  N      -2.924462     -5.546298      5.384634
  C      -2.298811     -6.830855      5.046006
  C      -3.060666     -7.435028      3.887683
  H      -2.328246     -7.516392      5.905581
  H      -1.233591     -6.662189      4.804762
  H      -4.009362     -7.838068      4.261452
  H      -2.498964     -8.248809      3.401823
  H      -6.693129     -6.576283      2.258684
  H      -5.932451     -7.385502      3.634970
  H      -4.593562     -6.047873      1.215263
  H      -4.447688     -7.764660      1.692480
  H      -1.298679     -4.268435      1.204761
  H      -2.996591     -4.489416      0.766381
  H      -1.296817     -6.136933      2.716111
  H      -2.087042     -6.733776      1.233755
  C      -2.224598     -2.417662      2.722946
  C      -0.836679     -2.204497      2.749488
  C      -0.305902     -0.920268      2.873059
  C       1.161222     -0.691330      2.971869
  O       1.675872      0.407350      3.040288
  C       2.074192     -1.935477      3.063070
  O       1.948474     -2.803272      3.878994
  Cl      3.399768     -1.891865      1.887313
  C      -1.157329      0.198497      2.916887
  C      -2.525804      0.013322      2.841375
  C      -3.078460     -1.280140      2.748221
  C      -4.525480     -1.451862      2.612071
  O      -5.179985     -2.465817      2.712756
  F      -5.175768     -0.297975      2.314741
  C      -6.898531     -4.649635      4.027569
  C      -7.140995     -4.561545      5.407642
  C      -8.251346     -3.888691      5.919536
  C      -8.461204     -3.759024      7.380481
  O      -9.472607     -3.337860      7.907354
  C      -7.257938     -4.084403      8.297048
  O      -6.186431     -3.540470      8.211810
  Cl     -7.638465     -5.232678      9.569145
  C      -9.191457     -3.323664      5.041559
  C      -8.971183     -3.403326      3.677061
  C      -7.831267     -4.038045      3.144107
  C      -7.687492     -3.891056      1.674155
  O      -8.429754     -3.313074      0.937181
  F      -6.569525     -4.497384      1.152375
  C      -2.661152     -5.053451      6.687815
  C      -1.779979     -3.976292      6.822186
  C      -1.523481     -3.404739      8.072848
  C      -0.612981     -2.237020      8.232397
  O      -0.209073     -1.833483      9.304453
  C      -0.253350     -1.441164      6.953329
  O      -1.060378     -1.113362      6.130518
  Cl      1.446373     -0.958876      6.891459
  C      -2.117585     -3.945715      9.223441
  C      -2.984442     -5.021989      9.107603
  C      -3.282569     -5.581123      7.850918
  C      -4.302870     -6.644947      7.747319
  O      -4.810149     -7.114210      6.765719
  F      -4.691474     -7.102793      8.978817
  H      -0.181371     -3.074281      2.741857
  H      -0.726004      1.194106      3.014447
  H      -3.194301      0.872695      2.860446
  H      -6.424128     -5.050104      6.067898
  H     -10.064537     -2.809822      5.443450
  H      -9.665464     -2.936356      2.977828
  H      -1.310991     -3.586048      5.919438
  H      -1.901835     -3.501419     10.194979
  H      -3.469384     -5.426020      9.994368
  N      -4.354342     -3.117873      5.252888
  N      -4.593584     -2.209229      6.012355
  H      -5.285976     -2.442196      6.765795
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.968864282726
  N      -2.712057     -3.734041      2.712693
  C      -2.280126     -4.592029      1.598629
  C      -2.188249     -6.028240      2.073341
  N      -3.382987     -6.364921      2.898191
  C      -4.562937     -6.731447      2.066909
  C      -5.815435     -6.561982      2.904481
  N      -5.711150     -5.292987      3.637671
  Mo     -3.949021     -4.501914      4.088699
  N      -2.929096     -5.557076      5.383623
  C      -2.304833     -6.840768      5.039795
  C      -3.069000     -7.440493      3.880878
  H      -2.334158     -7.528758      5.897711
  H      -1.239744     -6.672394      4.797393
  H      -4.017834     -7.844250      4.253829
  H      -2.508009     -8.252571      3.391351
  H      -6.701023     -6.569342      2.254901
  H      -5.942131     -7.386200      3.628409
  H      -4.600735     -6.041137      1.214044
  H      -4.458022     -7.760080      1.685146
  H      -1.303736     -4.266867      1.208340
  H      -3.001939     -4.484890      0.769095
  H      -1.303966     -6.139051      2.714772
  H      -2.094171     -6.731661      1.230499
  C      -2.228977     -2.418874      2.731694
  C      -0.841163     -2.206383      2.760196
  C      -0.309890     -0.922976      2.889574
  C       1.157227     -0.695834      2.991718
  O       1.671785      0.401920      3.074772
  C       2.065719     -1.941799      3.103549
  O       1.926515     -2.803413      3.923968
  Cl      3.421551     -1.896651      1.962874
  C      -1.160570      0.196240      2.936086
  C      -2.529059      0.012026      2.858633
  C      -3.082301     -1.280973      2.761302
  C      -4.529504     -1.451504      2.625683
  O      -5.184421     -2.465322      2.724762
  F      -5.179155     -0.296727      2.330832
  C      -6.904258     -4.647648      4.024639
  C      -7.149050     -4.546793      5.403626
  C      -8.259698     -3.867515      5.906371
  C      -8.474098     -3.724800      7.365851
  O      -9.480538     -3.281083      7.883711
  C      -7.270687     -4.032479      8.289459
  O      -6.199690     -3.487908      8.197251
  Cl     -7.652397     -5.157359      9.581614
  C      -9.197052     -3.309140      5.020733
  C      -8.975771     -3.404583      3.657312
  C      -7.835690     -4.046599      3.133616
  C      -7.690872     -3.922970      1.661903
  O      -8.422671     -3.340700      0.917750
  F      -6.565954     -4.527976      1.153077
  C      -2.652714     -5.064884      6.684127
  C      -1.778019     -3.981270      6.807806
  C      -1.506674     -3.411068      8.055844
  C      -0.600394     -2.238622      8.204612
  O      -0.195449     -1.827479      9.273343
  C      -0.284806     -1.424202      6.924897
  O      -1.115558     -1.107294      6.121545
  Cl      1.397602     -0.887491      6.843326
  C      -2.078678     -3.959939      9.214030
  C      -2.935286     -5.045670      9.109081
  C      -3.246554     -5.605375      7.855780
  C      -4.241928     -6.693852      7.767446
  O      -4.761244     -7.167868      6.794416
  F      -4.608444     -7.152719      9.005309
  H      -0.186257     -3.076418      2.750877
  H      -0.728777      1.191308      3.037634
  H      -3.197137      0.871732      2.880497
  H      -6.434624     -5.030058      6.070142
  H     -10.070416     -2.790532      5.415816
  H      -9.667467     -2.946288      2.952857
  H      -1.327130     -3.583996      5.898480
  H      -1.850706     -3.517218     10.183563
  H      -3.398724     -5.459748     10.002761
  N      -4.353293     -3.124026      5.260598
  N      -4.597099     -2.207869      6.008193
  H      -5.292185     -2.433261      6.760783
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.969031022197
  N      -2.709352     -3.733479      2.709329
  C      -2.276728     -4.592299      1.596615
  C      -2.183768     -6.027799      2.073207
  N      -3.378115     -6.363995      2.898558
  C      -4.557604     -6.733126      2.067828
  C      -5.810457     -6.563482      2.905186
  N      -5.707640     -5.292817      3.635925
  Mo     -3.946081     -4.500066      4.085977
  N      -2.926235     -5.551507      5.383315
  C      -2.301216     -6.835763      5.042501
  C      -3.063661     -7.437624      3.883421
  H      -2.331065     -7.522505      5.901210
  H      -1.235924     -6.667318      4.801237
  H      -4.012430     -7.841183      4.256539
  H      -2.502139     -8.250465      3.395772
  H      -6.696088     -6.573936      2.255996
  H      -5.935851     -7.386372      3.630778
  H      -4.596214     -6.044352      1.213864
  H      -4.451471     -7.762236      1.687693
  H      -1.300498     -4.266896      1.206074
  H      -2.998351     -4.486852      0.766717
  H      -1.299388     -6.137345      2.714625
  H      -2.089388     -6.732228      1.231273
  C      -2.226911     -2.418118      2.727104
  C      -0.839106     -2.205020      2.754930
  C      -0.308463     -0.921182      2.882574
  C       1.158557     -0.692941      2.984046
  O       1.673339      0.405447      3.056146
  C       2.069772     -1.937930      3.083318
  O       1.936522     -2.805058      3.898822
  Cl      3.410269     -1.891508      1.924818
  C      -1.159850      0.197536      2.928408
  C      -2.528281      0.012588      2.851492
  C      -3.080866     -1.280703      2.755020
  C      -4.527917     -1.452335      2.618842
  O      -5.182435     -2.466340      2.719062
  F      -5.178194     -0.298254      2.322271
  C      -6.901002     -4.649136      4.025934
  C      -7.142583     -4.553072      5.405761
  C      -8.252965     -3.878094      5.914354
  C      -8.462108     -3.740783      7.374839
  O      -9.471303     -3.311533      7.899459
  C      -7.257939     -4.060110      8.292934
  O      -6.186184     -3.516692      8.204094
  Cl     -7.638096     -5.199745      9.572686
  C      -9.194253     -3.319020      5.033643
  C      -8.975753     -3.407991      3.669346
  C      -7.835487     -4.044805      3.139519
  C      -7.694225     -3.909638      1.668302
  O      -8.439349     -3.340093      0.927590
  F      -6.567771     -4.505073      1.152070
  C      -2.657375     -5.058657      6.685350
  C      -1.777221     -3.980113      6.815255
  C      -1.515979     -3.407652      8.064495
  C      -0.606105     -2.238794      8.219780
  O      -0.200298     -1.833597      9.290439
  C      -0.261897     -1.436495      6.940092
  O      -1.076338     -1.117665      6.121002
  Cl      1.429817     -0.927562      6.875280
  C      -2.103960     -3.949269      9.217993
  C      -2.968388     -5.028021      9.106726
  C      -3.270560     -5.588806      7.851724
  C      -4.282938     -6.660621      7.754148
  O      -4.792180     -7.134130      6.775640
  F      -4.668995     -7.113140      8.988422
  H      -0.183808     -3.074778      2.745818
  H      -0.728573      1.192891      3.028901
  H      -3.196784      0.871937      2.872484
  H      -6.425214     -5.037415      6.068469
  H     -10.067476     -2.803564      5.433116
  H      -9.670886     -2.947092      2.968115
  H      -1.313730     -3.588780      5.909961
  H      -1.884406     -3.504399     10.188435
  H      -3.447138     -5.433762      9.996098
  N      -4.351826     -3.120847      5.255924
  N      -4.588189     -2.210624      6.013844
  H      -5.280296     -2.440816      6.768191
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.969039148051
  N      -2.709726     -3.732382      2.709074
  C      -2.277281     -4.591060      1.596262
  C      -2.183469     -6.026549      2.072763
  N      -3.377354     -6.363096      2.898572
  C      -4.556919     -6.732416      2.068169
  C      -5.809523     -6.563514      2.906003
  N      -5.707069     -5.293124      3.637259
  Mo     -3.945520     -4.499500      4.086262
  N      -2.924225     -5.550097      5.382639
  C      -2.299495     -6.834528      5.042089
  C      -3.062334     -7.436599      3.883320
  H      -2.329321     -7.521038      5.900956
  H      -1.234210     -6.666380      4.800643
  H      -4.010866     -7.840131      4.257031
  H      -2.501081     -8.249566      3.395563
  H      -6.695413     -6.574412      2.257180
  H      -5.934319     -7.386735      3.631317
  H      -4.596163     -6.043316      1.214505
  H      -4.450540     -7.761298      1.687491
  H      -1.301343     -4.265258      1.205288
  H      -2.999204     -4.486011      0.766575
  H      -1.298725     -6.135854      2.713693
  H      -2.089248     -6.730894      1.230742
  C      -2.227703     -2.416795      2.726312
  C      -0.839911     -2.203275      2.753516
  C      -0.309623     -0.919091      2.879309
  C       1.157292     -0.689967      2.980239
  O       1.671358      0.408817      3.051282
  C       2.069050     -1.934201      3.083867
  O       1.936209     -2.798795      3.902114
  Cl      3.408966     -1.891506      1.924501
  C      -1.161347      0.199428      2.923835
  C      -2.529731      0.014009      2.847722
  C      -3.081928     -1.279580      2.753195
  C      -4.528948     -1.451735      2.617737
  O      -5.183403     -2.465546      2.719902
  F      -5.179469     -0.298143      2.319386
  C      -6.900659     -4.650038      4.027079
  C      -7.141983     -4.552899      5.406838
  C      -8.253334     -3.878999      5.915057
  C      -8.464254     -3.742141      7.375254
  O      -9.474150     -3.312768      7.898440
  C      -7.261377     -4.060666      8.294822
  O      -6.190000     -3.516788      8.206984
  Cl     -7.642600     -5.199890      9.574699
  C      -9.195302     -3.321661      5.033991
  C      -8.977126     -3.412012      3.669802
  C      -7.836510     -4.048292      3.140243
  C      -7.697353     -3.916959      1.668485
  O      -8.448170     -3.357311      0.925976
  F      -6.564969     -4.502609      1.154054
  C      -2.656515     -5.057687      6.685192
  C      -1.772558     -3.982516      6.817050
  C      -1.511335     -3.411572      8.067022
  C      -0.596302     -2.247073      8.225001
  O      -0.189280     -1.845999      9.296742
  C      -0.249132     -1.443111      6.947204
  O      -1.062354     -1.120505      6.128370
  Cl      1.443942     -0.939035      6.883909
  C      -2.104018     -3.950954      9.219148
  C      -2.973049     -5.025763      9.105843
  C      -3.274681     -5.585233      7.850141
  C      -4.291948     -6.652158      7.750007
  O      -4.798218     -7.125780      6.770034
  F      -4.685910     -7.100393      8.983336
  H      -0.184347     -3.072836      2.744862
  H      -0.730307      1.195023      3.022886
  H      -3.198494      0.873173      2.867742
  H      -6.424165     -5.036257      6.069772
  H     -10.069114     -2.806960      5.433150
  H      -9.673641     -2.953069      2.968107
  H      -1.305480     -3.593049      5.912885
  H      -1.884590     -3.507212     10.190124
  H      -3.455673     -5.429356      9.994079
  N      -4.350359     -3.119893      5.256331
  N      -4.585756     -2.208076      6.012983
  H      -5.279389     -2.435566      6.766765
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.969064541220
  N      -2.711658     -3.730640      2.710031
  C      -2.279020     -4.587860      1.596264
  C      -2.183626     -6.023646      2.071535
  N      -3.376837     -6.361556      2.897704
  C      -4.556711     -6.729948      2.067433
  C      -5.808941     -6.562870      2.906164
  N      -5.707376     -5.293772      3.639861
  Mo     -3.945062     -4.499933      4.087702
  N      -2.921498     -5.550749      5.380984
  C      -2.297438     -6.835253      5.039961
  C      -3.060933     -7.436172      3.880880
  H      -2.328125     -7.522013      5.898622
  H      -1.231964     -6.667845      4.798818
  H      -4.009095     -7.840212      4.254980
  H      -2.500072     -8.248599      3.391788
  H      -6.695183     -6.574189      2.257808
  H      -5.932772     -7.387341      3.630210
  H      -4.596785     -6.039484      1.214932
  H      -4.450271     -7.758126      1.684876
  H      -1.303537     -4.260887      1.205089
  H      -3.001260     -4.482919      0.766830
  H      -1.298420     -6.132770      2.711857
  H      -2.089358     -6.727325      1.228954
  C      -2.230206     -2.414796      2.728612
  C      -0.842512     -2.200693      2.755735
  C      -0.312861     -0.916349      2.882372
  C       1.153879     -0.686419      2.984040
  O       1.667646      0.412767      3.050730
  C       2.066580     -1.930053      3.088013
  O       1.934188     -2.794954      3.906015
  Cl      3.405223     -1.887731      1.927167
  C      -1.165116      0.201769      2.927080
  C      -2.533397      0.015823      2.850840
  C      -3.084916     -1.278062      2.756213
  C      -4.531913     -1.451114      2.621890
  O      -5.186280     -2.464559      2.727460
  F      -5.182798     -0.298366      2.320291
  C      -6.901013     -4.650364      4.027385
  C      -7.140591     -4.545038      5.406876
  C      -8.253870     -3.872452      5.912656
  C      -8.465520     -3.730079      7.372190
  O      -9.475864     -3.298579      7.892850
  C      -7.264927     -4.048490      8.294308
  O      -6.192905     -3.506085      8.207216
  Cl     -7.649818     -5.184901      9.575595
  C      -9.199275     -3.324131      5.029561
  C      -8.983601     -3.423783      3.665673
  C      -7.841463     -4.059003      3.138198
  C      -7.708171     -3.940806      1.664868
  O      -8.477843     -3.415908      0.916264
  F      -6.556112     -4.492712      1.156714
  C      -2.653868     -5.058895      6.683988
  C      -1.764164     -3.988718      6.817034
  C      -1.502408     -3.418608      8.067273
  C      -0.579627     -2.260406      8.227896
  O      -0.166636     -1.867988      9.300485
  C      -0.230659     -1.453302      6.952286
  O      -1.042051     -1.134004      6.130228
  Cl      1.459857     -0.941244      6.896467
  C      -2.101737     -3.953225      9.218192
  C      -2.977244     -5.022641      9.103606
  C      -3.278140     -5.582102      7.847723
  C      -4.298559     -6.645849      7.745930
  O      -4.795170     -7.127081      6.764768
  F      -4.707898     -7.081403      8.978819
  H      -0.186573     -3.069952      2.745949
  H      -0.734468      1.197500      3.026495
  H      -3.202600      0.874643      2.871147
  H      -6.420699     -5.022558      6.071682
  H     -10.074339     -2.810141      5.426858
  H      -9.683929     -2.973331      2.962146
  H      -1.293015     -3.602367      5.913690
  H      -1.882112     -3.509994     10.189355
  H      -3.464562     -5.422458      9.990966
  N      -4.344328     -3.119540      5.258885
  N      -4.571464     -2.205584      6.015563
  H      -5.267203     -2.426598      6.769195
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.969101136576
  N      -2.716720     -3.727106      2.712512
  C      -2.284011     -4.580164      1.595652
  C      -2.185375     -6.017023      2.066917
  N      -3.376736     -6.358556      2.894237
  C      -4.557448     -6.725476      2.064503
  C      -5.808989     -6.562889      2.905454
  N      -5.710056     -5.296657      3.645000
  Mo     -3.946027     -4.501453      4.090498
  N      -2.917437     -5.553915      5.376934
  C      -2.293002     -6.837435      5.033077
  C      -3.057717     -7.435907      3.873412
  H      -2.323783     -7.525558      5.890624
  H      -1.227624     -6.669572      4.791844
  H      -4.004557     -7.842119      4.248446
  H      -2.497033     -8.246237      3.380678
  H      -6.695912     -6.575415      2.258010
  H      -5.930397     -7.390218      3.626610
  H      -4.599689     -6.032124      1.214532
  H      -4.450497     -7.752128      1.677977
  H      -1.309562     -4.250444      1.204167
  H      -3.007196     -4.474393      0.767147
  H      -1.298958     -6.126447      2.705486
  H      -2.091539     -6.718555      1.222504
  C      -2.235780     -2.410976      2.735094
  C      -0.848180     -2.196367      2.761437
  C      -0.319149     -0.912213      2.891704
  C       1.147503     -0.681760      2.992804
  O       1.660437      0.417560      3.063165
  C       2.059956     -1.925364      3.102487
  O       1.922709     -2.790785      3.919151
  Cl      3.407947     -1.880457      1.952663
  C      -1.171951      0.205338      2.940398
  C      -2.540185      0.019084      2.864488
  C      -3.091052     -1.274916      2.766847
  C      -4.538233     -1.448640      2.634887
  O      -5.193253     -2.460954      2.745985
  F      -5.189099     -0.296643      2.328852
  C      -6.903679     -4.651557      4.026490
  C      -7.137917     -4.523658      5.405302
  C      -8.253838     -3.851294      5.904923
  C      -8.462027     -3.689660      7.363040
  O      -9.470769     -3.249551      7.879878
  C      -7.264504     -4.008172      8.288584
  O      -6.190766     -3.468934      8.202174
  Cl     -7.655480     -5.140033      9.572241
  C      -9.207958     -3.325706      5.017232
  C      -9.000147     -3.451536      3.654222
  C      -7.855359     -4.086161      3.131731
  C      -7.737865     -4.002921      1.654798
  O      -8.548789     -3.563016      0.894927
  F      -6.545434     -4.473219      1.157304
  C      -2.647690     -5.064225      6.680923
  C      -1.748902     -4.001920      6.815049
  C      -1.484836     -3.433431      8.065562
  C      -0.549709     -2.285236      8.229995
  O      -0.123891     -1.909640      9.303420
  C      -0.203418     -1.468895      6.958779
  O      -1.014182     -1.157756      6.132794
  Cl      1.479800     -0.934725      6.914576
  C      -2.093146     -3.960899      9.215074
  C      -2.979079     -5.021541      9.099170
  C      -3.280358     -5.580776      7.843258
  C      -4.304720     -6.640584      7.739951
  O      -4.783436     -7.137964      6.758010
  F      -4.741085     -7.051750      8.972040
  H      -0.191831     -3.065289      2.747669
  H      -0.741578      1.200947      3.042271
  H      -3.209838      0.877480      2.887779
  H      -6.412839     -4.986053      6.074939
  H     -10.084665     -2.811103      5.409989
  H      -9.709909     -3.022540      2.946568
  H      -1.273161     -3.619735      5.912453
  H      -1.872221     -3.518668     10.186396
  H      -3.472986     -5.415244      9.985589
  N      -4.331616     -3.119885      5.264736
  N      -4.538856     -2.202213      6.022449
  H      -5.235710     -2.411081      6.778254
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.969117010062
  N      -2.722303     -3.722852      2.718739
  C      -2.289018     -4.571078      1.598320
  C      -2.186706     -6.009255      2.064841
  N      -3.376650     -6.355551      2.892388
  C      -4.557468     -6.721258      2.062359
  C      -5.808518     -6.563669      2.904846
  N      -5.712412     -5.300449      3.650061
  Mo     -3.947690     -4.503631      4.095919
  N      -2.915143     -5.558766      5.375808
  C      -2.289055     -6.840355      5.027658
  C      -3.054552     -7.436095      3.866962
  H      -2.318815     -7.530826      5.883303
  H      -1.224070     -6.670441      4.786165
  H      -4.000068     -7.845350      4.242099
  H      -2.493286     -8.243550      3.370224
  H      -6.695872     -6.576864      2.257888
  H      -5.927865     -7.393984      3.622882
  H      -4.601577     -6.025144      1.214771
  H      -4.449422     -7.746401      1.672156
  H      -1.315834     -4.237871      1.206691
  H      -3.013340     -4.464368      0.770925
  H      -1.299440     -6.118800      2.702216
  H      -2.092473     -6.708171      1.218307
  C      -2.242159     -2.406416      2.746790
  C      -0.854761     -2.191088      2.772774
  C      -0.326398     -0.907254      2.907913
  C       1.140162     -0.676734      3.009550
  O       1.653937      0.422509      3.075019
  C       2.054083     -1.920511      3.104496
  O       1.922773     -2.791563      3.916145
  Cl      3.392972     -1.868276      1.944320
  C      -1.179745      0.209652      2.961280
  C      -2.547901      0.022899      2.885542
  C      -3.098034     -1.271146      2.783617
  C      -4.545361     -1.445374      2.653412
  O      -5.200690     -2.457017      2.767616
  F      -5.196402     -0.293611      2.345836
  C      -6.906502     -4.654185      4.024214
  C      -7.138653     -4.505028      5.401305
  C      -8.257765     -3.831713      5.892231
  C      -8.466444     -3.651113      7.348137
  O      -9.470615     -3.191399      7.856943
  C      -7.272472     -3.963286      8.280088
  O      -6.198249     -3.425401      8.194124
  Cl     -7.669664     -5.085646      9.570260
  C      -9.217043     -3.326391      4.998168
  C      -9.013438     -3.477246      3.637029
  C      -7.865764     -4.113121      3.122651
  C      -7.757577     -4.064557      1.643778
  O      -8.595331     -3.696732      0.874746
  F      -6.536614     -4.468494      1.156308
  C      -2.641410     -5.071195      6.680195
  C      -1.734607     -4.015673      6.813175
  C      -1.464956     -3.449157      8.063330
  C      -0.518175     -2.310226      8.228355
  O      -0.081709     -1.946701      9.301519
  C      -0.175973     -1.487135      6.959602
  O      -0.987591     -1.181024      6.132391
  Cl      1.502047     -0.938087      6.920917
  C      -2.077476     -3.971077      9.213161
  C      -2.972376     -5.024324      9.098136
  C      -3.277794     -5.582665      7.842804
  C      -4.306548     -6.638362      7.740684
  O      -4.776621     -7.145831      6.759754
  F      -4.759055     -7.032095      8.972761
  H      -0.197958     -3.059580      2.754855
  H      -0.749784      1.205075      3.066695
  H      -3.218109      0.880765      2.912559
  H      -6.410496     -4.953266      6.077020
  H     -10.095782     -2.810411      5.384454
  H      -9.729472     -3.068045      2.924190
  H      -1.256978     -3.637040      5.910008
  H      -1.852390     -3.530437     10.184256
  H      -3.469234     -5.413269      9.985003
  N      -4.323658     -3.121982      5.273530
  N      -4.520299     -2.197823      6.026053
  H      -5.221359     -2.392492      6.781497
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.969133449090
  N      -2.724128     -3.721940      2.718758
  C      -2.290933     -4.569224      1.597544
  C      -2.187604     -6.007469      2.063373
  N      -3.377044     -6.354440      2.891419
  C      -4.558202     -6.720161      2.061756
  C      -5.808928     -6.563537      2.905054
  N      -5.713499     -5.300895      3.651368
  Mo     -3.948131     -4.503367      4.096596
  N      -2.914833     -5.559363      5.375617
  C      -2.288221     -6.840426      5.025916
  C      -3.054064     -7.435575      3.865189
  H      -2.317217     -7.531543      5.881124
  H      -1.223512     -6.669487      4.783935
  H      -3.999316     -7.845428      4.240425
  H      -2.492725     -8.242360      3.367478
  H      -6.696537     -6.577053      2.258471
  H      -5.927516     -7.394353      3.622612
  H      -4.602941     -6.023869      1.214337
  H      -4.449946     -7.745216      1.671383
  H      -1.318310     -4.235126      1.205375
  H      -3.016038     -4.462556      0.770836
  H      -1.300056     -6.116851      2.700401
  H      -2.093674     -6.706138      1.216617
  C      -2.244107     -2.405456      2.747715
  C      -0.856756     -2.189961      2.772577
  C      -0.328391     -0.906127      2.907699
  C       1.138263     -0.675913      3.008073
  O       1.652025      0.423087      3.077867
  C       2.051042     -1.920077      3.108481
  O       1.917275     -2.788348      3.922765
  Cl      3.393439     -1.871595      1.952309
  C      -1.181798      0.210634      2.962477
  C      -2.550016      0.023621      2.888421
  C      -3.100164     -1.270430      2.786417
  C      -4.547745     -1.444619      2.658436
  O      -5.203167     -2.456118      2.773518
  F      -5.199018     -0.292688      2.352226
  C      -6.907464     -4.653677      4.023684
  C      -7.137718     -4.495427      5.400146
  C      -8.257132     -3.820614      5.888329
  C      -8.462483     -3.629513      7.343504
  O      -9.464819     -3.165129      7.851768
  C      -7.270420     -3.946051      8.276639
  O      -6.194611     -3.410468      8.193630
  Cl     -7.672360     -5.070687      9.563407
  C      -9.219250     -3.323782      4.992473
  C      -9.018156     -3.484776      3.631976
  C      -7.869674     -4.121468      3.120423
  C      -7.763348     -4.084401      1.641356
  O      -8.608673     -3.741291      0.869282
  F      -6.533918     -4.467895      1.157926
  C      -2.639856     -5.073566      6.680470
  C      -1.733383     -4.017799      6.814426
  C      -1.462502     -3.453774      8.065482
  C      -0.515924     -2.314803      8.231561
  O      -0.076211     -1.954787      9.304535
  C      -0.177822     -1.487478      6.964269
  O      -0.991757     -1.178948      6.140312
  Cl      1.499949     -0.937427      6.922893
  C      -2.073386     -3.978438      9.214957
  C      -2.967811     -5.031955      9.098744
  C      -3.274225     -5.587989      7.842637
  C      -4.300812     -6.645663      7.739318
  O      -4.769845     -7.153007      6.757835
  F      -4.753057     -7.041141      8.971038
  H      -0.199896     -3.058379      2.754031
  H      -0.751898      1.206075      3.068060
  H      -3.220341      0.881359      2.916961
  H      -6.407660     -4.937616      6.077766
  H     -10.098178     -2.806569      5.376665
  H      -9.736639     -3.082837      2.917689
  H      -1.256850     -3.637138      5.911442
  H      -1.847084     -3.540039     10.186796
  H      -3.462921     -5.423473      9.985489
  N      -4.320157     -3.120774      5.274087
  N      -4.511176     -2.195756      6.026391
  H      -5.211031     -2.387559      6.783759
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.969148173403
  N      -2.725979     -3.720063      2.720215
  C      -2.293398     -4.564984      1.597037
  C      -2.189105     -6.003944      2.060192
  N      -3.377688     -6.352452      2.888655
  C      -4.559004     -6.717702      2.059115
  C      -5.809420     -6.563661      2.903471
  N      -5.715759     -5.302764      3.652817
  Mo     -3.949627     -4.503228      4.097545
  N      -2.914813     -5.560684      5.374600
  C      -2.287376     -6.840703      5.022043
  C      -3.053529     -7.434656      3.860986
  H      -2.314900     -7.533150      5.876239
  H      -1.223177     -6.667903      4.779306
  H      -3.998338     -7.845379      4.236267
  H      -2.492040     -8.240457      3.361836
  H      -6.697306     -6.577640      2.257357
  H      -5.926630     -7.395967      3.619472
  H      -4.604687     -6.020205      1.212802
  H      -4.450207     -7.742156      1.667278
  H      -1.321388     -4.229550      1.204596
  H      -3.019519     -4.457039      0.771416
  H      -1.301025     -6.114237      2.696269
  H      -2.096031     -6.701210      1.212213
  C      -2.245368     -2.403829      2.751290
  C      -0.857887     -2.188822      2.776051
  C      -0.329021     -0.905493      2.914366
  C       1.137743     -0.676211      3.015003
  O       1.651524      0.422183      3.093495
  C       2.049637     -1.921070      3.113752
  O       1.914811     -2.790636      3.926426
  Cl      3.394147     -1.870134      1.960157
  C      -1.182124      0.211344      2.972620
  C      -2.550437      0.024839      2.898749
  C      -3.101128     -1.268739      2.793601
  C      -4.549045     -1.441907      2.667038
  O      -5.205439     -2.452755      2.782220
  F      -5.199689     -0.289031      2.362914
  C      -6.909762     -4.655419      4.022846
  C      -7.136150     -4.483699      5.398278
  C      -8.256004     -3.807323      5.883106
  C      -8.455930     -3.600620      7.336746
  O      -9.453501     -3.124614      7.843726
  C      -7.265733     -3.919802      8.270969
  O      -6.189357     -3.384755      8.192318
  Cl     -7.671410     -5.048345      9.553446
  C      -9.223754     -3.324565      4.985579
  C      -9.028348     -3.502019      3.626159
  C      -7.878338     -4.138275      3.117777
  C      -7.779113     -4.121517      1.638092
  O      -8.641386     -3.830267      0.863605
  F      -6.533841     -4.455300      1.157279
  C      -2.636925     -5.077085      6.679719
  C      -1.729900     -4.021765      6.814076
  C      -1.457621     -3.459400      8.065645
  C      -0.510726     -2.320737      8.231822
  O      -0.069609     -1.961827      9.304544
  C      -0.174742     -1.491687      6.965005
  O      -0.989612     -1.181804      6.142665
  Cl      1.503037     -0.941069      6.922556
  C      -2.067833     -3.985072      9.214998
  C      -2.963155     -5.037667      9.098148
  C      -3.270868     -5.592092      7.841661
  C      -4.298535     -6.648664      7.737620
  O      -4.766164     -7.156885      6.755989
  F      -4.753528     -7.042041      8.969150
  H      -0.201258     -3.057399      2.755760
  H      -0.751976      1.206390      3.080807
  H      -3.220480      0.882673      2.930307
  H      -6.402636     -4.916745      6.078050
  H     -10.103146     -2.806400      5.367384
  H      -9.752603     -3.113126      2.910308
  H      -1.254594     -3.639753      5.911141
  H      -1.840538     -3.548059     10.187219
  H      -3.457936     -5.429813      9.984815
  N      -4.315323     -3.119686      5.275935
  N      -4.500721     -2.191604      6.026005
  H      -5.199749     -2.377195      6.786054
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.969175977360
  N      -2.729225     -3.714248      2.724393
  C      -2.296821     -4.554627      1.597737
  C      -2.189811     -5.994590      2.056317
  N      -3.377517     -6.346560      2.884215
  C      -4.558349     -6.710045      2.053491
  C      -5.808653     -6.561605      2.898907
  N      -5.718704     -5.305104      3.655466
  Mo     -3.951219     -4.501604      4.100695
  N      -2.914447     -5.562110      5.374052
  C      -2.286076     -6.840419      5.016203
  C      -3.052211     -7.431239      3.853619
  H      -2.312228     -7.535648      5.868216
  H      -1.222451     -6.664839      4.773114
  H      -3.996643     -7.843683      4.227869
  H      -2.490128     -8.235025      3.351864
  H      -6.696741     -6.575478      2.252975
  H      -5.923939     -7.397666      3.610776
  H      -4.605026     -6.009586      1.209735
  H      -4.448415     -7.733093      1.658224
  H      -1.326190     -4.215911      1.204895
  H      -3.024842     -4.445119      0.774018
  H      -1.301315     -6.105586      2.691649
  H      -2.096841     -6.689417      1.206344
  C      -2.248418     -2.398236      2.759560
  C      -0.860903     -2.183335      2.782220
  C      -0.331533     -0.900617      2.924324
  C       1.135453     -0.672840      3.023436
  O       1.649911      0.424285      3.114659
  C       2.046317     -1.918851      3.112478
  O       1.915258     -2.790639      3.923355
  Cl      3.384800     -1.865040      1.951895
  C      -1.184408      0.216040      2.988938
  C      -2.552887      0.029633      2.917393
  C      -3.104054     -1.263476      2.808419
  C      -4.552592     -1.435717      2.685970
  O      -5.209839     -2.445876      2.801927
  F      -5.203104     -0.281678      2.385849
  C      -6.913147     -4.658653      4.021180
  C      -7.131670     -4.458135      5.393953
  C      -8.253065     -3.779397      5.871365
  C      -8.440719     -3.539457      7.321251
  O      -9.426459     -3.036197      7.825355
  C      -7.254767     -3.866868      8.257646
  O      -6.176369     -3.334111      8.189305
  Cl     -7.669469     -5.005988      9.528522
  C      -9.233099     -3.327867      4.970762
  C      -9.049985     -3.541600      3.614452
  C      -7.896144     -4.176236      3.113150
  C      -7.812333     -4.207508      1.633296
  O      -8.703602     -4.026265      0.858413
  F      -6.542344     -4.435968      1.153096
  C      -2.633809     -5.083337      6.680313
  C      -1.723432     -4.031186      6.817801
  C      -1.449355     -3.473602      8.071203
  C      -0.498099     -2.339068      8.240205
  O      -0.056074     -1.983711      9.313681
  C      -0.156158     -1.510043      6.974771
  O      -0.967865     -1.192076      6.152657
  Cl      1.526222     -0.971786      6.934721
  C      -2.062024     -4.000193      9.218815
  C      -2.961357     -5.048893      9.098487
  C      -3.270238     -5.598984      7.840393
  C      -4.301875     -6.651521      7.732760
  O      -4.766387     -7.160047      6.749950
  F      -4.764106     -7.041199      8.963079
  H      -0.204244     -3.051845      2.758097
  H      -0.754140      1.210694      3.100216
  H      -3.222815      0.887340      2.954208
  H      -6.390335     -4.870476      6.078053
  H     -10.114038     -2.808519      5.347345
  H      -9.786808     -3.182786      2.895979
  H      -1.247095     -3.647682      5.916097
  H      -1.833436     -3.567118     10.192496
  H      -3.457891     -5.441780      9.983882
  N      -4.306357     -3.115886      5.279349
  N      -4.478522     -2.182254      6.025131
  H      -5.175787     -2.355270      6.790088
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.969186317446
  N      -2.729451     -3.710413      2.727190
  C      -2.297438     -4.548777      1.598739
  C      -2.190033     -5.989442      2.054826
  N      -3.378000     -6.342516      2.881677
  C      -4.558541     -6.703695      2.049897
  C      -5.808341     -6.558287      2.896016
  N      -5.719628     -5.304230      3.656406
  Mo     -3.950727     -4.499729      4.102651
  N      -2.914263     -5.562564      5.374034
  C      -2.286950     -6.840623      5.013196
  C      -3.053545     -7.428811      3.849528
  H      -2.313313     -7.537556      5.863790
  H      -1.223332     -6.664940      4.770190
  H      -3.998326     -7.841195      4.222913
  H      -2.491863     -8.232241      3.346718
  H      -6.696694     -6.572342      2.250404
  H      -5.922578     -7.396627      3.605383
  H      -4.605515     -6.000914      1.208001
  H      -4.448636     -7.725728      1.651958
  H      -1.327297     -4.208852      1.205813
  H      -3.026252     -4.438009      0.775895
  H      -1.301694     -6.101299      2.690226
  H      -2.096901     -6.682974      1.203799
  C      -2.248303     -2.394579      2.764353
  C      -0.860733     -2.179969      2.786477
  C      -0.330937     -0.897622      2.930280
  C       1.136063     -0.671052      3.030710
  O       1.651458      0.425213      3.127446
  C       2.046886     -1.917484      3.108069
  O       1.923017     -2.791043      3.918112
  Cl      3.373268     -1.862470      1.933475
  C      -1.183444      0.219203      2.996710
  C      -2.551994      0.033103      2.925610
  C      -3.103585     -1.259722      2.815432
  C      -4.552396     -1.431454      2.694937
  O      -5.209840     -2.441407      2.811226
  F      -5.203019     -0.276817      2.397324
  C      -6.914279     -4.659431      4.021024
  C      -7.128067     -4.442880      5.391830
  C      -8.251377     -3.764175      5.865173
  C      -8.433102     -3.505383      7.311996
  O      -9.410757     -2.983307      7.812983
  C      -7.252044     -3.839633      8.251161
  O      -6.172785     -3.308180      8.192759
  Cl     -7.675099     -4.987687      9.511851
  C      -9.239138     -3.331966      4.963542
  C      -9.063309     -3.566434      3.609573
  C      -7.906538     -4.198435      3.112477
  C      -7.830249     -4.257720      1.633372
  O      -8.735400     -4.151901      0.860928
  F      -6.549331     -4.412372      1.151173
  C      -2.632828     -5.086391      6.680954
  C      -1.721329     -4.035485      6.820615
  C      -1.446532     -3.480933      8.075258
  C      -0.494103     -2.347815      8.246233
  O      -0.056362     -1.990635      9.320905
  C      -0.146173     -1.520338      6.981599
  O      -0.955364     -1.193451      6.160619
  Cl      1.541461     -0.997522      6.941102
  C      -2.059542     -4.009363      9.221817
  C      -2.959746     -5.057049      9.099366
  C      -3.269320     -5.604105      7.840121
  C      -4.301530     -6.656081      7.730615
  O      -4.766032     -7.163052      6.747109
  F      -4.764683     -7.046697      8.960411
  H      -0.204168     -3.048544      2.761064
  H      -0.752984      1.213632      3.109226
  H      -3.221699      0.890913      2.963998
  H      -6.381784     -4.842959      6.077715
  H     -10.121506     -2.813066      5.337431
  H      -9.807969     -3.226092      2.890063
  H      -1.244755     -3.650471      5.919725
  H      -1.830425     -3.578690     10.196437
  H      -3.456116     -5.451747      9.984031
  N      -4.300737     -3.112194      5.280988
  N      -4.468039     -2.173627      6.021822
  H      -5.166374     -2.335891      6.788242
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8049.413579663190
  N      -2.724946     -3.711362      2.725443
  C      -2.292536     -4.552506      1.599134
  C      -2.186817     -5.992363      2.058233
  N      -3.376549     -6.343232      2.883408
  C      -4.556523     -6.703869      2.050691
  C      -5.806628     -6.556475      2.895854
  N      -5.715960     -5.300545      3.652917
  Mo     -3.947640     -4.498319      4.100782
  N      -2.915242     -5.560197      5.376005
  C      -2.289718     -6.839680      5.017551
  C      -3.055321     -7.428335      3.853545
  H      -2.317861     -7.535841      5.868662
  H      -1.225422     -6.666398      4.775654
  H      -4.001343     -7.838973      4.225724
  H      -2.493788     -8.233550      3.353366
  H      -6.694792     -6.570677      2.249850
  H      -5.921977     -7.393681      3.606466
  H      -4.602351     -6.001512      1.208188
  H      -4.447293     -7.726251      1.653475
  H      -1.321743     -4.214198      1.206351
  H      -3.020480     -4.442743      0.775367
  H      -1.299605     -6.103417      2.695398
  H      -2.092074     -6.687388      1.208553
  C      -2.244370     -2.395356      2.760043
  C      -0.856905     -2.180205      2.782048
  C      -0.327513     -0.897417      2.923087
  C       1.139345     -0.670482      3.024156
  O       1.654928      0.425783      3.120743
  C       2.051950     -1.915993      3.086787
  O       1.938912     -2.791834      3.895914
  Cl      3.361203     -1.858430      1.892896
  C      -1.180191      0.219436      2.986553
  C      -2.548660      0.032873      2.914988
  C      -3.099840     -1.260319      2.807616
  C      -4.548357     -1.432809      2.685559
  O      -5.204090     -2.444381      2.797815
  F      -5.200368     -0.278236      2.391484
  C      -6.910575     -4.658096      4.023676
  C      -7.125158     -4.452997      5.395721
  C      -8.247099     -3.774961      5.873600
  C      -8.427578     -3.525184      7.321696
  O      -9.402400     -3.001885      7.827013
  C      -7.244781     -3.864563      8.256587
  O      -6.166358     -3.331239      8.201896
  Cl     -7.664267     -5.023864      9.508473
  C      -9.232454     -3.332256      4.974490
  C      -9.055315     -3.554217      3.618491
  C      -7.899921     -4.185978      3.118130
  C      -7.817728     -4.230885      1.638592
  O      -8.714519     -4.084346      0.863207
  F      -6.541099     -4.429070      1.161448
  C      -2.639773     -5.082860      6.683276
  C      -1.732857     -4.028427      6.825489
  C      -1.463924     -3.472387      8.080669
  C      -0.518468     -2.334014      8.252823
  O      -0.098793     -1.961049      9.329584
  C      -0.151695     -1.520786      6.985282
  O      -0.952451     -1.183202      6.160322
  Cl      1.546184     -1.030640      6.946345
  C      -2.076971     -4.003565      9.225915
  C      -2.971438     -5.056021      9.101525
  C      -3.276342     -5.603656      7.841370
  C      -4.307133     -6.656990      7.729836
  O      -4.779449     -7.153988      6.744964
  F      -4.758404     -7.061787      8.959288
  H      -0.199985     -3.048574      2.758333
  H      -0.750026      1.214256      3.096744
  H      -3.218540      0.890683      2.950413
  H      -6.380027     -4.860275      6.078704
  H     -10.113841     -2.814073      5.351800
  H      -9.797200     -3.204470      2.900580
  H      -1.254989     -3.641961      5.925775
  H      -1.852511     -3.571289     10.200914
  H      -3.467925     -5.453231      9.984959
  N      -4.305865     -3.111107      5.276944
  N      -4.482134     -2.174046      6.017563
  H      -5.178616     -2.343142      6.783978
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.969131447961
  N      -2.720912     -3.713629      2.721395
  C      -2.288973     -4.555131      1.595207
  C      -2.184409     -5.994956      2.054746
  N      -3.374502     -6.344869      2.880029
  C      -4.555921     -6.703293      2.048291
  C      -5.805261     -6.556596      2.895739
  N      -5.712427     -5.299537      3.651709
  Mo     -3.942294     -4.501046      4.097419
  N      -2.912714     -5.563635      5.373035
  C      -2.289022     -6.843896      5.014628
  C      -3.054475     -7.430886      3.849693
  H      -2.319042     -7.540663      5.865032
  H      -1.224000     -6.673254      4.773852
  H      -4.000846     -7.841211      4.221339
  H      -2.493451     -8.236631      3.349735
  H      -6.694255     -6.572485      2.250703
  H      -5.919539     -7.394054      3.606310
  H      -4.603055     -5.999184      1.207018
  H      -4.447878     -7.724828      1.648659
  H      -1.317853     -4.217860      1.202118
  H      -3.016540     -4.445041      0.771188
  H      -1.297259     -6.106160      2.692066
  H      -2.089135     -6.690228      1.205245
  C      -2.242667     -2.395888      2.755432
  C      -0.855661     -2.177574      2.779781
  C      -0.329427     -0.893734      2.922029
  C       1.136434     -0.664127      3.030148
  O       1.650487      0.433284      3.122586
  C       2.052277     -1.907330      3.085047
  O       1.944685     -2.786090      3.891766
  Cl      3.354155     -1.844530      1.883113
  C      -1.184329      0.221527      2.981978
  C      -2.552204      0.032241      2.907179
  C      -3.100383     -1.262221      2.800314
  C      -4.548248     -1.438033      2.676931
  O      -5.200864     -2.451800      2.787649
  F      -5.203576     -0.284849      2.384928
  C      -6.905697     -4.656955      4.028546
  C      -7.115733     -4.450507      5.401516
  C      -8.235130     -3.770860      5.882433
  C      -8.408969     -3.520317      7.330921
  O      -9.376172     -2.985659      7.839310
  C      -7.223891     -3.865284      8.261528
  O      -6.143245     -3.334970      8.208997
  Cl     -7.643377     -5.030544      9.508331
  C      -9.222390     -3.326691      4.986071
  C      -9.050181     -3.549697      3.629404
  C      -7.897880     -4.184919      3.126500
  C      -7.817785     -4.234294      1.646683
  O      -8.713861     -4.081483      0.871762
  F      -6.544315     -4.451027      1.170104
  C      -2.644479     -5.086185      6.681680
  C      -1.739412     -4.030852      6.827908
  C      -1.480811     -3.470735      8.083321
  C      -0.540972     -2.328537      8.259636
  O      -0.139855     -1.943654      9.339507
  C      -0.153121     -1.526665      6.992012
  O      -0.941832     -1.189043      6.155251
  Cl      1.548480     -1.048780      6.970099
  C      -2.101056     -3.999856      9.225621
  C      -2.992576     -5.054556      9.098037
  C      -3.288503     -5.605247      7.837031
  C      -4.320509     -6.657105      7.721253
  O      -4.789897     -7.152547      6.734229
  F      -4.776463     -7.062380      8.948583
  H      -0.196841     -3.044490      2.757172
  H      -0.756410      1.217270      3.092597
  H      -3.223910      0.888756      2.939897
  H      -6.368921     -4.858026      6.082542
  H     -10.101584     -2.806590      5.365922
  H      -9.793469     -3.199285      2.913133
  H      -1.255750     -3.645889      5.930399
  H      -1.885237     -3.563403     10.200707
  H      -3.495278     -5.449602      9.978831
  N      -4.300883     -3.113428      5.272412
  N      -4.464591     -2.176477      6.016786
  H      -5.157404     -2.346316      6.786012
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.969015857041
  N      -2.728772     -3.712391      2.729537
  C      -2.298816     -4.550991      1.600502
  C      -2.194036     -5.992791      2.055274
  N      -3.380572     -6.344879      2.885075
  C      -4.561888     -6.708668      2.055636
  C      -5.811116     -6.561125      2.901977
  N      -5.722811     -5.305096      3.659131
  Mo     -3.954336     -4.500123      4.103716
  N      -2.916060     -5.562111      5.374676
  C      -2.285334     -6.838616      5.014727
  C      -3.052592     -7.429986      3.852902
  H      -2.309234     -7.534599      5.866324
  H      -1.222379     -6.660556      4.770577
  H      -3.995775     -7.843645      4.228934
  H      -2.490631     -8.232760      3.349504
  H      -6.699484     -6.577099      2.256796
  H      -5.924879     -7.396919      3.614232
  H      -4.609863     -6.007655      1.212837
  H      -4.451857     -7.731256      1.659207
  H      -1.327558     -4.213282      1.208202
  H      -3.026737     -4.438108      0.777113
  H      -1.304487     -6.107081      2.688505
  H      -2.104097     -6.685792      1.203545
  C      -2.246256     -2.396497      2.765162
  C      -0.858340     -2.182917      2.787708
  C      -0.328041     -0.900250      2.928432
  C       1.139198     -0.671089      3.023737
  O       1.651299      0.426699      3.119499
  C       2.051970     -1.915660      3.118310
  O       1.923019     -2.785036      3.931976
  Cl      3.392388     -1.861717      1.959893
  C      -1.180435      0.216766      2.993365
  C      -2.549024      0.031448      2.921898
  C      -3.101056     -1.261280      2.813246
  C      -4.549864     -1.431988      2.689959
  O      -5.209673     -2.439954      2.808439
  F      -5.197502     -0.277679      2.383071
  C      -6.917575     -4.657369      4.017295
  C      -7.135313     -4.445819      5.388620
  C      -8.259184     -3.767424      5.861316
  C      -8.449223     -3.516016      7.309049
  O      -9.439564     -3.016212      7.807661
  C      -7.269103     -3.840229      8.251997
  O      -6.192335     -3.306004      8.186927
  Cl     -7.690169     -4.975708      9.524760
  C      -9.242877     -3.328913      4.958477
  C      -9.062227     -3.557013      3.604652
  C      -7.905825     -4.188415      3.105612
  C      -7.835719     -4.236047      1.625065
  O      -8.745326     -4.122406      0.858364
  F      -6.558863     -4.378028      1.130391
  C      -2.631200     -5.085592      6.681632
  C      -1.719814     -4.034313      6.818046
  C      -1.437723     -3.482179      8.072081
  C      -0.482808     -2.350509      8.241298
  O      -0.031360     -2.004785      9.313957
  C      -0.155330     -1.509726      6.979539
  O      -0.976288     -1.187108      6.168478
  Cl      1.524437     -0.966360      6.926957
  C      -2.044330     -4.012977      9.220965
  C      -2.944201     -5.061228      9.101585
  C      -3.259456     -5.607261      7.843308
  C      -4.282496     -6.668225      7.738354
  O      -4.742285     -7.183769      6.756912
  F      -4.743086     -7.057260      8.969487
  H      -0.202350     -3.051964      2.763188
  H      -0.749389      1.211175      3.103846
  H      -3.218334      0.889643      2.958023
  H      -6.392992     -4.851258      6.075646
  H     -10.125154     -2.809563      5.331777
  H      -9.803902     -3.210605      2.884933
  H      -1.249399     -3.646973      5.915210
  H      -1.808961     -3.584798     10.195197
  H      -3.433834     -5.459178      9.988607
  N      -4.303017     -3.112580      5.283646
  N      -4.474117     -2.172849      6.023691
  H      -5.176669     -2.334497      6.786547
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.969207623644
  N      -2.725602     -3.711244      2.724937
  C      -2.293324     -4.550291      1.596944
  C      -2.187672     -5.991032      2.053631
  N      -3.376188     -6.343251      2.880320
  C      -4.557806     -6.702632      2.049184
  C      -5.806766     -6.557494      2.896873
  N      -5.716874     -5.302171      3.655717
  Mo     -3.946751     -4.500456      4.100439
  N      -2.913293     -5.564675      5.372428
  C      -2.286849     -6.843230      5.012309
  C      -3.052602     -7.430429      3.847496
  H      -2.315314     -7.540553      5.862459
  H      -1.222487     -6.669500      4.770970
  H      -3.997540     -7.843342      4.219940
  H      -2.490559     -8.233637      3.344762
  H      -6.695708     -6.573477      2.252009
  H      -5.919858     -7.395432      3.606911
  H      -4.605652     -5.998329      1.208465
  H      -4.448999     -7.723942      1.649137
  H      -1.322222     -4.211814      1.204950
  H      -3.020814     -4.438993      0.772980
  H      -1.299665     -6.103086      2.689552
  H      -2.093893     -6.684863      1.202897
  C      -2.246855     -2.394247      2.760635
  C      -0.859830     -2.177333      2.784325
  C      -0.332555     -0.894058      2.928134
  C       1.133831     -0.665056      3.031789
  O       1.647599      0.432227      3.126022
  C       2.047012     -1.909932      3.106814
  O       1.923488     -2.786682      3.913473
  Cl      3.374793     -1.848639      1.933926
  C      -1.186915      0.221439      2.992002
  C      -2.555055      0.033179      2.918407
  C      -3.104155     -1.260746      2.808838
  C      -4.552465     -1.435616      2.686422
  O      -5.207246     -2.447447      2.801489
  F      -5.205630     -0.282555      2.388198
  C      -6.911020     -4.658272      4.023778
  C      -7.121616     -4.442045      5.395382
  C      -8.244396     -3.764298      5.871355
  C      -8.423038     -3.506340      7.318648
  O      -9.399789     -2.984552      7.821882
  C      -7.238948     -3.837934      8.255097
  O      -6.160213     -3.305741      8.194258
  Cl     -7.657620     -4.985425      9.518130
  C      -9.234018     -3.331520      4.972038
  C      -9.061014     -3.564809      3.617551
  C      -7.905770     -4.197349      3.117659
  C      -7.833024     -4.256463      1.637940
  O      -8.739378     -4.142296      0.867947
  F      -6.555583     -4.423472      1.152269
  C      -2.637253     -5.088182      6.680383
  C      -1.725344     -4.038102      6.822622
  C      -1.456321     -3.481204      8.077328
  C      -0.505168     -2.347548      8.251497
  O      -0.080350     -1.982808      9.329000
  C      -0.138838     -1.529831      6.986264
  O      -0.937681     -1.204105      6.154402
  Cl      1.551388     -1.015628      6.961040
  C      -2.075159     -4.007103      9.221959
  C      -2.974729     -5.055233      9.097510
  C      -3.278882     -5.604312      7.837781
  C      -4.311482     -6.655649      7.725608
  O      -4.773837     -7.161699      6.740564
  F      -4.777369     -7.047061      8.953884
  H      -0.201815     -3.044821      2.759751
  H      -0.758186      1.216651      3.104333
  H      -3.226238      0.889961      2.954259
  H      -6.373870     -4.842144      6.079675
  H     -10.115530     -2.812755      5.348181
  H      -9.806849     -3.223984      2.899522
  H      -1.244085     -3.655228      5.923089
  H      -1.850976     -3.573941     10.196630
  H      -3.475440     -5.447998      9.980550
  N      -4.297521     -3.112667      5.278182
  N      -4.464092     -2.173207      6.018127
  H      -5.161518     -2.336569      6.784866
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.969210255810
  N      -2.723256     -3.712161      2.723850
  C      -2.291690     -4.552332      1.596589
  C      -2.187212     -5.992830      2.054268
  N      -3.375931     -6.343670      2.881150
  C      -4.557793     -6.703211      2.050570
  C      -5.806467     -6.557236      2.898751
  N      -5.715902     -5.300443      3.655078
  Mo     -3.945706     -4.499680      4.099360
  N      -2.913720     -5.563110      5.373016
  C      -2.287301     -6.841849      5.013814
  C      -3.052855     -7.429960      3.849376
  H      -2.315582     -7.538738      5.864327
  H      -1.222883     -6.668553      4.772449
  H      -3.997886     -7.842334      4.222082
  H      -2.490935     -8.233934      3.347701
  H      -6.695679     -6.574638      2.254331
  H      -5.919211     -7.394120      3.610089
  H      -4.606035     -5.999086      1.209719
  H      -4.449301     -7.724587      1.650613
  H      -1.320248     -4.214983      1.204380
  H      -3.018916     -4.441034      0.772394
  H      -1.299250     -6.105135      2.690195
  H      -2.093706     -6.687207      1.203936
  C      -2.244675     -2.394904      2.757787
  C      -0.857603     -2.177504      2.781938
  C      -0.330863     -0.893687      2.923681
  C       1.135275     -0.663121      3.028418
  O       1.647640      0.434820      3.122733
  C       2.051085     -1.906195      3.098333
  O       1.935489     -2.782225      3.906877
  Cl      3.368697     -1.844748      1.913832
  C      -1.185684      0.221651      2.984431
  C      -2.553688      0.032909      2.910022
  C      -3.102260     -1.261381      2.802970
  C      -4.550337     -1.436800      2.679441
  O      -5.204444     -2.449215      2.792909
  F      -5.204002     -0.283897      2.381740
  C      -6.909939     -4.656736      4.025166
  C      -7.120465     -4.442806      5.397060
  C      -8.242236     -3.764179      5.874198
  C      -8.420035     -3.508016      7.321675
  O      -9.394482     -2.982808      7.825927
  C      -7.236684     -3.843787      8.257071
  O      -6.158085     -3.310764      8.200605
  Cl     -7.656007     -4.998809      9.513446
  C      -9.231037     -3.328134      4.975656
  C      -9.058302     -3.559173      3.620735
  C      -7.904032     -4.192555      3.119870
  C      -7.830827     -4.249054      1.639940
  O      -8.735943     -4.126777      0.869777
  F      -6.554407     -4.423916      1.154692
  C      -2.640706     -5.087097      6.681754
  C      -1.732101     -4.034538      6.826429
  C      -1.465194     -3.479174      8.082298
  C      -0.518286     -2.342496      8.258782
  O      -0.102689     -1.971516      9.337902
  C      -0.144861     -1.528322      6.994020
  O      -0.941868     -1.191482      6.164861
  Cl      1.551826     -1.035967      6.964479
  C      -2.082218     -4.009501      9.225842
  C      -2.977659     -5.060871      9.099264
  C      -3.280038     -5.608178      7.838349
  C      -4.308392     -6.663536      7.724595
  O      -4.773311     -7.165285      6.738554
  F      -4.766859     -7.064391      8.952486
  H      -0.199292     -3.044793      2.759192
  H      -0.757348      1.217230      3.094932
  H      -3.225129      0.889589      2.943174
  H      -6.373377     -4.845224      6.080715
  H     -10.111676     -2.808548      5.352711
  H      -9.803477     -3.215640      2.903152
  H      -1.251847     -3.648547      5.927828
  H      -1.859535     -3.577466     10.201346
  H      -3.476379     -5.457844      9.981534
  N      -4.299262     -3.111154      5.275408
  N      -4.465814     -2.171380      6.015348
  H      -5.162186     -2.336255      6.782796
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.969213047987
  N      -2.723137     -3.711743      2.723727
  C      -2.291394     -4.551451      1.596188
  C      -2.187029     -5.992076      2.053448
  N      -3.375728     -6.343101      2.880240
  C      -4.557828     -6.701758      2.049613
  C      -5.806194     -6.556409      2.898215
  N      -5.715770     -5.300188      3.655422
  Mo     -3.945127     -4.499566      4.099236
  N      -2.913395     -5.563921      5.372287
  C      -2.287176     -6.842624      5.012679
  C      -3.052681     -7.430024      3.847787
  H      -2.315878     -7.539854      5.862902
  H      -1.222671     -6.669415      4.771630
  H      -3.997698     -7.842736      4.220151
  H      -2.490656     -8.233567      3.345560
  H      -6.695583     -6.573743      2.254021
  H      -5.918557     -7.393723      3.609100
  H      -4.606200     -5.996830      1.209432
  H      -4.449616     -7.722792      1.648706
  H      -1.319827     -4.214019      1.204368
  H      -3.018438     -4.439799      0.771875
  H      -1.299109     -6.104574      2.689410
  H      -2.093562     -6.686254      1.202952
  C      -2.244907     -2.394476      2.758081
  C      -0.857933     -2.176888      2.782445
  C      -0.331469     -0.893096      2.925260
  C       1.134636     -0.662528      3.030264
  O       1.646872      0.435308      3.126395
  C       2.050172     -1.905841      3.100540
  O       1.932122     -2.783387      3.907089
  Cl      3.371608     -1.841992      1.920464
  C      -1.186525      0.222015      2.986911
  C      -2.554508      0.033064      2.912184
  C      -3.102787     -1.261277      2.804061
  C      -4.550842     -1.437210      2.680647
  O      -5.204576     -2.449883      2.794134
  F      -5.204911     -0.284523      2.383054
  C      -6.909760     -4.656909      4.025504
  C      -7.118837     -4.440062      5.397145
  C      -8.241059     -3.761994      5.874038
  C      -8.417609     -3.502965      7.321164
  O      -9.391932     -2.977428      7.825323
  C      -7.233786     -3.837358      8.256437
  O      -6.155394     -3.304178      8.198860
  Cl     -7.652367     -4.991031      9.514337
  C      -9.231645     -3.329445      4.975738
  C      -9.060397     -3.563714      3.621181
  C      -7.905807     -4.196602      3.120458
  C      -7.834673     -4.257601      1.640659
  O      -8.741880     -4.144037      0.871602
  F      -6.557796     -4.425135      1.154024
  C      -2.640378     -5.088227      6.681115
  C      -1.731072     -4.036273      6.825930
  C      -1.464693     -3.480469      8.081698
  C      -0.517115     -2.344350      8.258426
  O      -0.102440     -1.973033      9.337776
  C      -0.140840     -1.531818      6.993379
  O      -0.935732     -1.197363      6.161188
  Cl      1.555160     -1.037093      6.968447
  C      -2.083172     -4.009660      9.225004
  C      -2.979387     -5.060353      9.098247
  C      -3.281129     -5.608175      7.837394
  C      -4.310366     -6.662632      7.723221
  O      -4.773802     -7.165443      6.737019
  F      -4.771476     -7.061358      8.950825
  H      -0.199481     -3.044063      2.759235
  H      -0.758390      1.217587      3.098289
  H      -3.226135      0.889576      2.946035
  H      -6.370473     -4.839952      6.080885
  H     -10.112544     -2.810243      5.352707
  H      -9.807120     -3.223330      2.903753
  H      -1.249970     -3.650981      5.927438
  H      -1.861016     -3.577223     10.200453
  H      -3.479288     -5.456315      9.980311
  N      -4.297363     -3.110816      5.275437
  N      -4.464298     -2.170260      6.014124
  H      -5.161231     -2.333419      6.781439
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.969215013869
  N      -2.722409     -3.711828      2.723196
  C      -2.290465     -4.551311      1.595540
  C      -2.186791     -5.992065      2.052485
  N      -3.375483     -6.342913      2.879392
  C      -4.558090     -6.700700      2.049028
  C      -5.806033     -6.555636      2.898317
  N      -5.715748     -5.299420      3.655681
  Mo     -3.944502     -4.499279      4.098725
  N      -2.913475     -5.564735      5.371492
  C      -2.287157     -6.843401      5.011734
  C      -3.052346     -7.430398      3.846341
  H      -2.316260     -7.540856      5.861749
  H      -1.222554     -6.670177      4.771120
  H      -3.997247     -7.843658      4.218366
  H      -2.490008     -8.233391      3.343609
  H      -6.695704     -6.573442      2.254537
  H      -5.917779     -7.392950      3.609299
  H      -4.606746     -5.994986      1.209508
  H      -4.450365     -7.721406      1.647158
  H      -1.318495     -4.214215      1.204407
  H      -3.016973     -4.439094      0.770824
  H      -1.298899     -6.105000      2.688416
  H      -2.093608     -6.686131      1.201870
  C      -2.244725     -2.394424      2.757368
  C      -0.857883     -2.176526      2.782602
  C      -0.331941     -0.892627      2.926212
  C       1.134003     -0.661649      3.032648
  O       1.645706      0.436322      3.129847
  C       2.049601     -1.904917      3.104693
  O       1.928261     -2.784084      3.908988
  Cl      3.376786     -1.837947      1.931285
  C      -1.187408      0.222192      2.987564
  C      -2.555303      0.032910      2.911766
  C      -3.103082     -1.261593      2.802961
  C      -4.551030     -1.438254      2.678814
  O      -5.204357     -2.451227      2.792256
  F      -5.205458     -0.285936      2.380648
  C      -6.909835     -4.656552      4.025981
  C      -7.117516     -4.437566      5.397557
  C      -8.240056     -3.760255      5.874711
  C      -8.415507     -3.499711      7.321776
  O      -9.390155     -2.975057      7.826218
  C      -7.230629     -3.832113      8.256498
  O      -6.152515     -3.298469      8.197173
  Cl     -7.647471     -4.984304      9.516367
  C      -9.232246     -3.330234      4.976953
  C      -9.062252     -3.566480      3.622593
  C      -7.907549     -4.198856      3.121420
  C      -7.838372     -4.262063      1.641647
  O      -8.747238     -4.153071      0.873827
  F      -6.561739     -4.425870      1.153328
  C      -2.640505     -5.089312      6.680498
  C      -1.730872     -4.037610      6.825402
  C      -1.464792     -3.481544      8.081108
  C      -0.517110     -2.345511      8.258179
  O      -0.104170     -1.973337      9.337908
  C      -0.138562     -1.534060      6.993122
  O      -0.931977     -1.200907      6.158933
  Cl      1.557076     -1.038521      6.971198
  C      -2.083899     -4.010340      9.224294
  C      -2.980337     -5.060817      9.097432
  C      -3.281826     -5.608854      7.836604
  C      -4.311271     -6.663060      7.722211
  O      -4.773766     -7.166515      6.735882
  F      -4.773831     -7.060690      8.949605
  H      -0.199217     -3.043545      2.759874
  H      -0.759618      1.217836      3.099634
  H      -3.227207      0.889212      2.945407
  H      -6.367989     -4.835445      6.081186
  H     -10.113303     -2.811507      5.354193
  H      -9.810199     -3.228137      2.905537
  H      -1.249421     -3.652639      5.926927
  H      -1.862048     -3.577670     10.199707
  H      -3.480757     -5.456353      9.979399
  N      -4.296189     -3.110116      5.274496
  N      -4.463267     -2.169061      6.012285
  H      -5.160887     -2.331168      6.779206
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668070-RzPq/orca E -8050.969216167409
  N      -2.720926     -3.712285      2.722181
  C      -2.289351     -4.551625      1.594362
  C      -2.186715     -5.992538      2.051046
  N      -3.375156     -6.342766      2.878580
  C      -4.558632     -6.699659      2.049074
  C      -5.805708     -6.554748      2.899663
  N      -5.715323     -5.298039      3.656296
  Mo     -3.943278     -4.498747      4.097890
  N      -2.913350     -5.565313      5.370555
  C      -2.286759     -6.843825      5.010713
  C      -3.051733     -7.430649      3.845016
  H      -2.315961     -7.541429      5.860591
  H      -1.222131     -6.670434      4.770350
  H      -3.996411     -7.844476      4.216937
  H      -2.489133     -8.233142      3.341809
  H      -6.696004     -6.573645      2.256808
  H      -5.916277     -7.391679      3.611275
  H      -4.608004     -5.993151      1.210245
  H      -4.451628     -7.720029      1.646173
  H      -1.316934     -4.215187      1.203720
  H      -3.015427     -4.438627      0.769367
  H      -1.298627     -6.106204      2.686577
  H      -2.094390     -6.686569      1.200312
  C      -2.243791     -2.394658      2.755950
  C      -0.857069     -2.176336      2.782169
  C      -0.331795     -0.892200      2.926258
  C       1.133937     -0.660268      3.034225
  O       1.644555      0.438062      3.132869
  C       2.050413     -1.902949      3.107006
  O       1.927351     -2.783852      3.909135
  Cl      3.381407     -1.832403      1.938132
  C      -1.187837      0.222240      2.986778
  C      -2.555608      0.032491      2.909752
  C      -3.102719     -1.262261      2.800659
  C      -4.550482     -1.439877      2.675497
  O      -5.203201     -2.453341      2.788350
  F      -5.205423     -0.288004      2.376828
  C      -6.909433     -4.655552      4.027080
  C      -7.115611     -4.434655      5.398582
  C      -8.238438     -3.758184      5.876247
  C      -8.412890     -3.496576      7.323293
  O      -9.387789     -2.972690      7.828058
  C      -7.227037     -3.827001      8.257380
  O      -6.149633     -3.292073      8.197062
  Cl     -7.641658     -4.979096      9.518157
  C      -9.232225     -3.330387      4.979182
  C      -9.063491     -3.568274      3.624964
  C      -7.908815     -4.200194      3.123129
  C      -7.841745     -4.265384      1.643338
  O      -8.752093     -4.159184      0.876833
  F      -6.565695     -4.427479      1.153242
  C      -2.641294     -5.090418      6.679998
  C      -1.732450     -4.038110      6.825735
  C      -1.467524     -3.482131      8.081706
  C      -0.521157     -2.345151      8.259812
  O      -0.112407     -1.970468      9.340316
  C      -0.137803     -1.536228      6.994797
  O      -0.928886     -1.201592      6.158925
  Cl      1.559099     -1.045509      6.975601
  C      -2.086913     -4.011753      9.224395
  C      -2.982307     -5.062999      9.096732
  C      -3.282744     -5.610897      7.835581
  C      -4.311204     -6.665951      7.720328
  O      -4.772674     -7.169450      6.733526
  F      -4.774161     -7.064354      8.947280
  H      -0.198145     -3.043148      2.760143
  H      -0.760502      1.218039      3.099229
  H      -3.227876      0.888537      2.942701
  H      -6.364916     -4.830708      6.081984
  H     -10.113409     -2.812211      5.356860
  H      -9.812712     -3.231695      2.908374
  H      -1.250891     -3.652518      5.927573
  H      -1.865973     -3.579100     10.200022
  H      -3.482825     -5.459261      9.978325
  N      -4.294826     -3.108818      5.272761
  N      -4.462598     -2.166730      6.009010
  H      -5.161219     -2.327551      6.775309
