74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7940.935175354170
  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
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7940.949978456692
  N      -2.644304     -3.910913      2.727136
  C      -2.196620     -4.664885      1.570406
  C      -2.276983     -6.126926      1.968958
  N      -3.522744     -6.315260      2.751629
  C      -4.632254     -6.674616      1.833098
  C      -5.932221     -6.506605      2.608521
  N      -5.698352     -5.365233      3.461486
  Mo     -4.082775     -4.450316      3.932067
  N      -3.054563     -5.492103      5.163287
  C      -2.534156     -6.839557      4.917561
  C      -3.314288     -7.406150      3.739207
  H      -2.665563     -7.486687      5.792880
  H      -1.450339     -6.765957      4.723396
  H      -4.283356     -7.757928      4.107009
  H      -2.784688     -8.244490      3.268003
  H      -6.778480     -6.357135      1.927461
  H      -6.169338     -7.386945      3.229034
  H      -4.625310     -5.973129      0.991156
  H      -4.505698     -7.699557      1.461064
  H      -1.171281     -4.398695      1.285594
  H      -2.854003     -4.435317      0.713399
  H      -1.415213     -6.375966      2.596726
  H      -2.274645     -6.783920      1.090488
  C      -2.147083     -2.618507      2.837241
  C      -0.783655     -2.436060      2.992213
  C      -0.232749     -1.161106      3.056133
  C       1.192338     -0.978362      3.397308
  O       1.872400     -0.024803      3.040454
  C       1.734227     -2.053707      4.325884
  O       1.060910     -2.888155      4.899240
  Cl      3.465443     -1.951723      4.562185
  C      -1.053452     -0.034172      2.831210
  C      -2.413423     -0.188331      2.658730
  C      -2.998283     -1.476392      2.710355
  C      -4.398525     -1.714734      2.670863
  O      -4.958010     -2.800082      2.942758
  F      -5.215351     -0.670644      2.426308
  C      -6.739722     -4.606477      3.980681
  C      -6.825998     -4.562103      5.378522
  C      -7.806614     -3.811423      6.033742
  C      -7.886616     -3.744326      7.506621
  O      -8.917804     -3.470552      8.110108
  C      -6.591208     -3.973917      8.256424
  O      -5.481441     -3.977827      7.767538
  Cl     -6.817525     -4.186949      9.972926
  C      -8.773499     -3.140015      5.263609
  C      -8.709556     -3.175504      3.884047
  C      -7.688890     -3.867310      3.203916
  C      -7.663743     -3.677492      1.750550
  O      -8.488414     -3.162137      1.055415
  F      -6.509155     -4.139189      1.141581
  C      -2.609012     -4.936533      6.396866
  C      -1.703499     -3.864285      6.410737
  C      -1.303701     -3.283814      7.627014
  C      -0.564528     -1.994182      7.705138
  O       0.287726     -1.741182      8.538604
  C      -1.104916     -0.917731      6.774068
  O      -2.064634     -1.014541      6.044115
  Cl     -0.278359      0.621466      6.954166
  C      -1.691828     -3.864321      8.838148
  C      -2.574009     -4.923941      8.843241
  C      -3.084325     -5.436810      7.645145
  C      -4.193066     -6.387922      7.681638
  O      -4.843349     -6.821306      6.770911
  F      -4.525670     -6.764401      8.950139
  H      -0.143113     -3.308437      3.059676
  H      -0.595491      0.949053      2.825061
  H      -3.054961      0.674234      2.513604
  H      -6.180227     -5.234087      5.936435
  H      -9.560832     -2.595386      5.773655
  H      -9.442691     -2.641897      3.287386
  H      -1.289519     -3.480679      5.480009
  H      -1.330170     -3.438682      9.768192
  H      -2.915385     -5.341223      9.784044
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7940.964652885124
  N      -2.642768     -3.901419      2.704404
  C      -2.197488     -4.669070      1.550056
  C      -2.278140     -6.130923      1.952963
  N      -3.532618     -6.334745      2.734097
  C      -4.647339     -6.692751      1.808784
  C      -5.951509     -6.533120      2.572382
  N      -5.743432     -5.388895      3.434999
  Mo     -4.101694     -4.471439      3.908803
  N      -3.059425     -5.512798      5.171125
  C      -2.542624     -6.863139      4.907772
  C      -3.323676     -7.425658      3.732209
  H      -2.673358     -7.516862      5.782745
  H      -1.455968     -6.796627      4.704790
  H      -4.297752     -7.774429      4.094791
  H      -2.793125     -8.266768      3.256732
  H      -6.793275     -6.384883      1.880509
  H      -6.187032     -7.422834      3.186356
  H      -4.633249     -5.986636      0.967799
  H      -4.509069     -7.719271      1.432256
  H      -1.166911     -4.404613      1.266924
  H      -2.850530     -4.447038      0.683003
  H      -1.419167     -6.377312      2.589400
  H      -2.271780     -6.796590      1.075381
  C      -2.146867     -2.598164      2.825936
  C      -0.778783     -2.416751      3.000865
  C      -0.217556     -1.138454      3.082999
  C       1.207236     -0.951889      3.450021
  O       1.885403      0.011890      3.077903
  C       1.763569     -1.987896      4.434170
  O       1.105153     -2.802484      5.059656
  Cl      3.508107     -1.832480      4.688546
  C      -1.036315     -0.003537      2.844569
  C      -2.399705     -0.154701      2.665455
  C      -2.993558     -1.444369      2.712316
  C      -4.395973     -1.672840      2.685060
  O      -4.969345     -2.762755      2.940514
  F      -5.200740     -0.620407      2.435992
  C      -6.796740     -4.634126      3.951354
  C      -6.890630     -4.582002      5.356060
  C      -7.881466     -3.828570      6.007654
  C      -7.989216     -3.753394      7.482339
  O      -9.039746     -3.474959      8.061265
  C      -6.700767     -3.968565      8.278549
  O      -5.585290     -3.960548      7.815312
  Cl     -6.971023     -4.166342     10.013363
  C      -8.849617     -3.161147      5.229167
  C      -8.780377     -3.204906      3.846808
  C      -7.756648     -3.900524      3.165595
  C      -7.767467     -3.714152      1.705895
  O      -8.628163     -3.196877      1.036975
  F      -6.639476     -4.189966      1.045679
  C      -2.603038     -4.939265      6.402486
  C      -1.681419     -3.871838      6.388271
  C      -1.232938     -3.291762      7.595040
  C      -0.443035     -2.027681      7.670464
  O       0.439892     -1.831136      8.495830
  C      -0.934028     -0.895129      6.750082
  O      -1.900430     -0.935957      6.032854
  Cl      0.020762      0.592753      6.911254
  C      -1.598438     -3.858225      8.823337
  C      -2.497883     -4.908442      8.859139
  C      -3.049758     -5.430348      7.678222
  C      -4.163818     -6.381255      7.801933
  O      -4.878334     -6.849113      6.948618
  F      -4.408358     -6.723880      9.111654
  H      -0.144143     -3.298851      3.073658
  H      -0.574734      0.986569      2.850375
  H      -3.042080      0.717932      2.528002
  H      -6.238141     -5.247259      5.919205
  H      -9.646774     -2.612051      5.735649
  H      -9.519725     -2.672925      3.243018
  H      -1.274621     -3.503163      5.441357
  H      -1.199415     -3.431161      9.746923
  H      -2.819746     -5.315968      9.818459
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7940.900451323905
  N      -2.627373     -3.885346      2.676530
  C      -2.185032     -4.681801      1.526995
  C      -2.272110     -6.145459      1.942602
  N      -3.539935     -6.358651      2.725901
  C      -4.663285     -6.721446      1.794964
  C      -5.974077     -6.560244      2.544964
  N      -5.797679     -5.403372      3.414315
  Mo     -4.117898     -4.476586      3.887419
  N      -3.054067     -5.525774      5.194961
  C      -2.550403     -6.887185      4.912734
  C      -3.330712     -7.449300      3.740408
  H      -2.682875     -7.543280      5.789724
  H      -1.461962     -6.832859      4.698729
  H      -4.310409     -7.793800      4.096629
  H      -2.798602     -8.294795      3.265738
  H      -6.810037     -6.418373      1.840561
  H      -6.207403     -7.454812      3.158170
  H      -4.641100     -6.017486      0.949677
  H      -4.514940     -7.752300      1.423096
  H      -1.149099     -4.423112      1.244074
  H      -2.833827     -4.472777      0.649791
  H      -1.416721     -6.388123      2.588469
  H      -2.264663     -6.823372      1.069550
  C      -2.132429     -2.559301      2.809620
  C      -0.762103     -2.360361      3.011238
  C      -0.208747     -1.068427      3.117465
  C       1.204193     -0.859324      3.526935
  O       1.873787      0.128240      3.164665
  C       1.772102     -1.874045      4.543318
  O       1.129458     -2.699736      5.173121
  Cl      3.525159     -1.659412      4.836603
  C      -1.034914      0.065625      2.865721
  C      -2.394870     -0.098497      2.666862
  C      -2.983819     -1.395712      2.700165
  C      -4.387346     -1.614168      2.669350
  O      -4.976807     -2.705049      2.915314
  F      -5.176774     -0.552702      2.413784
  C      -6.871118     -4.655235      3.922955
  C      -6.987706     -4.597767      5.336324
  C      -7.998995     -3.844135      5.975325
  C      -8.154659     -3.753905      7.449010
  O      -9.231716     -3.469255      7.985054
  C      -6.892032     -3.957468      8.315515
  O      -5.765246     -3.951647      7.899871
  Cl     -7.244748     -4.136891     10.062095
  C      -8.961737     -3.182533      5.179887
  C      -8.872900     -3.232962      3.797080
  C      -7.836716     -3.927807      3.126263
  C      -7.858443     -3.740345      1.663876
  O      -8.742287     -3.221140      1.007167
  F      -6.736482     -4.213158      0.979760
  C      -2.572392     -4.968943      6.433129
  C      -1.619429     -3.927405      6.379906
  C      -1.107081     -3.347640      7.561619
  C      -0.260345     -2.117764      7.590321
  O       0.660159     -1.959963      8.389587
  C      -0.713344     -0.956259      6.660090
  O      -1.693864     -0.965520      5.976663
  Cl      0.351562      0.483576      6.765723
  C      -1.448467     -3.886303      8.813951
  C      -2.382129     -4.913843      8.892379
  C      -2.993249     -5.439946      7.734764
  C      -4.128425     -6.363820      7.944709
  O      -4.913113     -6.844685      7.153035
  F      -4.296129     -6.665318      9.289037
  H      -0.123031     -3.242996      3.094564
  H      -0.582467      1.066636      2.890205
  H      -3.045759      0.776023      2.532217
  H      -6.333861     -5.256497      5.910517
  H      -9.774262     -2.632300      5.674218
  H      -9.612251     -2.704665      3.179444
  H      -1.223986     -3.582008      5.412517
  H      -1.000622     -3.459172      9.722834
  H      -2.683537     -5.300711      9.872348
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7940.969946996860
  N      -2.606962     -3.877716      2.641467
  C      -2.179939     -4.687027      1.496573
  C      -2.261199     -6.147785      1.925053
  N      -3.523630     -6.365674      2.719764
  C      -4.657931     -6.731051      1.800862
  C      -5.965301     -6.570728      2.556890
  N      -5.796246     -5.410178      3.422841
  Mo     -4.093087     -4.483530      3.868017
  N      -3.023922     -5.531486      5.197557
  C      -2.527901     -6.892228      4.913793
  C      -3.309955     -7.449373      3.743131
  H      -2.667792     -7.548619      5.789350
  H      -1.439641     -6.846502      4.701146
  H      -4.293094     -7.784876      4.097948
  H      -2.784715     -8.299038      3.270125
  H      -6.804490     -6.434545      1.856029
  H      -6.189475     -7.465187      3.172499
  H      -4.638517     -6.030153      0.953327
  H      -4.508003     -7.761719      1.431662
  H      -1.147361     -4.430594      1.201440
  H      -2.835447     -4.489257      0.623173
  H      -1.402726     -6.384658      2.567982
  H      -2.260135     -6.833380      1.059098
  C      -2.116476     -2.546678      2.771329
  C      -0.745958     -2.330299      2.958467
  C      -0.206603     -1.029945      3.060266
  C       1.202511     -0.801273      3.452664
  O       1.856586      0.191061      3.082927
  C       1.786022     -1.802025      4.467875
  O       1.156661     -2.623518      5.107185
  Cl      3.544212     -1.568226      4.747348
  C      -1.044467      0.094752      2.820754
  C      -2.401344     -0.084403      2.643958
  C      -2.976899     -1.385818      2.681340
  C      -4.378819     -1.599534      2.673340
  O      -4.967857     -2.685700      2.915385
  F      -5.166653     -0.537450      2.422040
  C      -6.865515     -4.666939      3.942928
  C      -6.957916     -4.600792      5.357846
  C      -7.957395     -3.843182      6.009582
  C      -8.094639     -3.741625      7.484133
  O      -9.160821     -3.447304      8.029886
  C      -6.822719     -3.943991      8.341875
  O      -5.701880     -3.944853      7.918749
  Cl     -7.167741     -4.109384     10.098677
  C      -8.932834     -3.186213      5.227067
  C      -8.867155     -3.247127      3.844595
  C      -7.843150     -3.948574      3.163187
  C      -7.882461     -3.782735      1.702768
  O      -8.768063     -3.269826      1.049174
  F      -6.770597     -4.275257      1.020382
  C      -2.573560     -4.981406      6.438181
  C      -1.603136     -3.959597      6.424527
  C      -1.162994     -3.368817      7.625918
  C      -0.289341     -2.161199      7.705070
  O       0.496085     -1.979187      8.663747
  C      -0.586443     -1.030162      6.674027
  O      -1.454480     -1.066361      5.857688
  Cl      0.505257      0.388680      6.848002
  C      -1.602691     -3.876289      8.862070
  C      -2.540929     -4.901720      8.896126
  C      -3.073599     -5.440491      7.707811
  C      -4.228859     -6.354338      7.835786
  O      -4.955410     -6.828490      6.990886
  F      -4.497898     -6.657511      9.165025
  H      -0.096823     -3.205299      3.035728
  H      -0.604024      1.098920      2.844000
  H      -3.062543      0.782495      2.525966
  H      -6.288026     -5.250559      5.924747
  H      -9.734322     -2.631522      5.729933
  H      -9.613735     -2.722298      3.236427
  H      -1.146978     -3.632644      5.479182
  H      -1.214384     -3.437968      9.790189
  H      -2.909855     -5.268967      9.857631
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7940.975639947032
  N      -2.607310     -3.876775      2.651085
  C      -2.188694     -4.685145      1.521154
  C      -2.268198     -6.135917      1.961823
  N      -3.519286     -6.344150      2.754221
  C      -4.649390     -6.708322      1.848399
  C      -5.956071     -6.540632      2.604330
  N      -5.782232     -5.381518      3.453920
  Mo     -4.076658     -4.472531      3.874623
  N      -3.024843     -5.501258      5.207202
  C      -2.524671     -6.846926      4.943050
  C      -3.308231     -7.409955      3.779547
  H      -2.666274     -7.494658      5.819752
  H      -1.440799     -6.801039      4.737093
  H      -4.291968     -7.735144      4.134912
  H      -2.791729     -8.262092      3.316029
  H      -6.791013     -6.410418      1.904764
  H      -6.182106     -7.424683      3.225111
  H      -4.625285     -6.015661      0.998182
  H      -4.504637     -7.735725      1.487184
  H      -1.161012     -4.435344      1.222532
  H      -2.841886     -4.492565      0.652609
  H      -1.413726     -6.368336      2.606123
  H      -2.267278     -6.825137      1.107289
  C      -2.110540     -2.572182      2.770178
  C      -0.746016     -2.361289      2.937647
  C      -0.214024     -1.069495      3.034446
  C       1.190183     -0.846809      3.398194
  O       1.842071      0.126559      3.045156
  C       1.757909     -1.874202      4.364708
  O       1.121573     -2.697883      4.967892
  Cl      3.510636     -1.685733      4.623869
  C      -1.044575      0.048973      2.818259
  C      -2.395245     -0.126630      2.661390
  C      -2.966811     -1.419796      2.696642
  C      -4.367783     -1.618515      2.702174
  O      -4.956633     -2.683541      2.938984
  F      -5.150798     -0.554502      2.451189
  C      -6.839792     -4.639864      3.966517
  C      -6.914655     -4.564689      5.367215
  C      -7.893600     -3.804794      6.016706
  C      -7.998900     -3.712529      7.487504
  O      -9.030131     -3.407348      8.063152
  C      -6.713416     -3.951742      8.287309
  O      -5.601259     -3.978974      7.833308
  Cl     -7.013896     -4.133556     10.035603
  C      -8.867366     -3.145551      5.243549
  C      -8.814350     -3.216188      3.866314
  C      -7.802702     -3.932381      3.195929
  C      -7.803170     -3.812070      1.741823
  O      -8.633746     -3.318208      1.043623
  F      -6.673747     -4.337637      1.142557
  C      -2.594730     -4.950062      6.422358
  C      -1.670557     -3.906200      6.429779
  C      -1.257679     -3.336981      7.638811
  C      -0.423304     -2.113448      7.733736
  O       0.388745     -1.934312      8.672220
  C      -0.776956     -0.997072      6.738388
  O      -1.681131     -1.034799      5.955027
  Cl      0.270393      0.438501      6.904687
  C      -1.685190     -3.892008      8.855197
  C      -2.588924     -4.939055      8.856586
  C      -3.087405     -5.451463      7.649878
  C      -4.203233     -6.401445      7.656855
  O      -4.845097     -6.823356      6.741968
  F      -4.539908     -6.818609      8.925480
  H      -0.096071     -3.228661      3.007426
  H      -0.605906      1.040600      2.842061
  H      -3.051702      0.731532      2.561063
  H      -6.239870     -5.206904      5.931523
  H      -9.649518     -2.586360      5.745517
  H      -9.549449     -2.693856      3.262672
  H      -1.231986     -3.549128      5.499630
  H      -1.321763     -3.470629      9.785940
  H      -2.952811     -5.338675      9.794548
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7940.983047092111
  N      -2.614500     -3.861029      2.636842
  C      -2.188478     -4.672496      1.513790
  C      -2.254533     -6.120109      1.957963
  N      -3.504532     -6.345054      2.745874
  C      -4.634577     -6.709778      1.840852
  C      -5.942070     -6.551547      2.593510
  N      -5.785431     -5.389833      3.443274
  Mo     -4.072160     -4.487520      3.858585
  N      -3.023600     -5.495925      5.202037
  C      -2.509032     -6.836439      4.932677
  C      -3.288541     -7.407441      3.772080
  H      -2.642866     -7.490080      5.807917
  H      -1.423221     -6.783948      4.724779
  H      -4.272432     -7.736827      4.125565
  H      -2.767790     -8.258845      3.305649
  H      -6.773350     -6.432207      1.886365
  H      -6.164524     -7.439556      3.213591
  H      -4.608991     -6.014597      0.991102
  H      -4.481995     -7.736927      1.474186
  H      -1.159872     -4.417902      1.213242
  H      -2.840140     -4.490033      0.638985
  H      -1.402053     -6.343398      2.610511
  H      -2.240856     -6.815255      1.105041
  C      -2.124812     -2.563107      2.747798
  C      -0.756516     -2.367090      2.907188
  C      -0.207967     -1.085058      3.011115
  C       1.207657     -0.879823      3.375713
  O       1.864792      0.092867      3.013644
  C       1.785088     -1.907648      4.349487
  O       1.157605     -2.734506      4.970512
  Cl      3.548631     -1.722970      4.580059
  C      -1.032964      0.045212      2.803503
  C      -2.394394     -0.117949      2.664376
  C      -2.977198     -1.409272      2.700857
  C      -4.383379     -1.606589      2.740510
  O      -4.975607     -2.676265      2.975163
  F      -5.166521     -0.537955      2.497356
  C      -6.860015     -4.659053      3.953434
  C      -6.937488     -4.587466      5.356284
  C      -7.923993     -3.838382      6.009169
  C      -8.037298     -3.758355      7.482793
  O      -9.077731     -3.465253      8.056337
  C      -6.747302     -3.984051      8.289222
  O      -5.631242     -3.975628      7.841331
  Cl     -7.052377     -4.186301     10.039901
  C      -8.904538     -3.182388      5.238807
  C      -8.848324     -3.241194      3.859183
  C      -7.831012     -3.945236      3.180043
  C      -7.852847     -3.786008      1.720732
  O      -8.701119     -3.265541      1.053669
  F      -6.713348     -4.241373      1.077002
  C      -2.620519     -4.925853      6.430273
  C      -1.700869     -3.867756      6.443961
  C      -1.281640     -3.299277      7.660138
  C      -0.407718     -2.102775      7.764809
  O       0.366370     -1.932796      8.709446
  C      -0.662167     -0.991603      6.736116
  O      -1.546790     -0.985181      5.924840
  Cl      0.487413      0.371445      6.891686
  C      -1.716682     -3.848621      8.876469
  C      -2.617710     -4.897762      8.877807
  C      -3.108545     -5.429092      7.673518
  C      -4.204156     -6.406098      7.725191
  O      -4.863872     -6.874987      6.839182
  F      -4.489195     -6.796136      9.018106
  H      -0.116092     -3.245391      2.975647
  H      -0.583763      1.037184      2.834050
  H      -3.048347      0.750167      2.586748
  H      -6.250773     -5.218471      5.918615
  H      -9.693230     -2.627401      5.745498
  H      -9.586316     -2.711091      3.257049
  H      -1.257977     -3.512442      5.512372
  H      -1.352127     -3.424085      9.811060
  H      -2.983667     -5.295744      9.821933
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7940.987434975840
  N      -2.614857     -3.848594      2.622948
  C      -2.181085     -4.671952      1.507892
  C      -2.239957     -6.117684      1.963013
  N      -3.493041     -6.347615      2.748424
  C      -4.624342     -6.709471      1.842024
  C      -5.933848     -6.552367      2.590365
  N      -5.785970     -5.388669      3.441544
  Mo     -4.060172     -4.499104      3.844176
  N      -3.021179     -5.492385      5.205732
  C      -2.502125     -6.832350      4.935610
  C      -3.279579     -7.408604      3.778458
  H      -2.630872     -7.487906      5.810811
  H      -1.416174     -6.778487      4.724845
  H      -4.264981     -7.735017      4.131605
  H      -2.760466     -8.264198      3.315294
  H      -6.760970     -6.438107      1.874856
  H      -6.157776     -7.442306      3.208803
  H      -4.595118     -6.013232      0.992363
  H      -4.472009     -7.736458      1.471048
  H      -1.152635     -4.417076      1.203188
  H      -2.831919     -4.501691      0.628904
  H      -1.390106     -6.331305      2.623179
  H      -2.215445     -6.820352      1.114962
  C      -2.130801     -2.546139      2.739980
  C      -0.759026     -2.336715      2.889332
  C      -0.222743     -1.049520      3.011150
  C       1.194469     -0.832886      3.377157
  O       1.840819      0.155893      3.030798
  C       1.788517     -1.880869      4.323987
  O       1.173810     -2.734258      4.924178
  Cl      3.553055     -1.680667      4.551615
  C      -1.060257      0.077697      2.828842
  C      -2.422753     -0.097206      2.703386
  C      -2.993373     -1.395938      2.725935
  C      -4.400866     -1.597857      2.785521
  O      -4.993592     -2.669859      3.017301
  F      -5.184466     -0.523742      2.563579
  C      -6.868849     -4.664625      3.948446
  C      -6.953655     -4.579430      5.352917
  C      -7.950887     -3.826407      5.993045
  C      -8.089289     -3.734292      7.466659
  O      -9.142622     -3.436328      8.019291
  C      -6.816268     -3.953680      8.301367
  O      -5.690115     -3.942410      7.880845
  Cl     -7.160786     -4.162564     10.045324
  C      -8.926453     -3.177070      5.209455
  C      -8.859778     -3.246131      3.830451
  C      -7.837628     -3.957147      3.165932
  C      -7.851870     -3.815659      1.701884
  O      -8.712770     -3.329420      1.018590
  F      -6.727756     -4.325812      1.067471
  C      -2.633009     -4.933008      6.446044
  C      -1.708310     -3.878348      6.457068
  C      -1.265442     -3.317513      7.668095
  C      -0.344596     -2.153846      7.745784
  O       0.425793     -1.982809      8.675845
  C      -0.543634     -1.067754      6.683158
  O      -1.444194     -1.026695      5.891486
  Cl      0.678931      0.235992      6.787467
  C      -1.698945     -3.860560      8.889149
  C      -2.613759     -4.900660      8.897291
  C      -3.116787     -5.435187      7.696503
  C      -4.213707     -6.411742      7.764440
  O      -4.896113     -6.877924      6.888996
  F      -4.482265     -6.791088      9.065785
  H      -0.109593     -3.209700      2.948840
  H      -0.620468      1.074910      2.875278
  H      -3.086952      0.766854      2.653339
  H      -6.260879     -5.194433      5.925120
  H      -9.719865     -2.616754      5.706162
  H      -9.592970     -2.719126      3.217222
  H      -1.271047     -3.527730      5.518932
  H      -1.320042     -3.439805      9.821664
  H      -2.979716     -5.291995      9.845973
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7937.719761392523
  N      -2.616781     -3.845245      2.605013
  C      -2.177301     -4.684645      1.502541
  C      -2.230298     -6.125197      1.974588
  N      -3.484459     -6.354700      2.758833
  C      -4.617377     -6.715774      1.853951
  C      -5.927688     -6.553821      2.598565
  N      -5.787602     -5.382689      3.442448
  Mo     -4.046523     -4.513687      3.827123
  N      -3.021952     -5.483141      5.209603
  C      -2.498270     -6.822986      4.949425
  C      -3.274717     -7.408810      3.797480
  H      -2.623564     -7.475523      5.827649
  H      -1.412400     -6.769467      4.738374
  H      -4.262367     -7.727549      4.151664
  H      -2.759763     -8.271333      3.342336
  H      -6.750348     -6.451142      1.875808
  H      -6.152150     -7.440856      3.221235
  H      -4.583943     -6.023779      1.000679
  H      -4.467786     -7.743991      1.484451
  H      -1.149115     -4.433928      1.193130
  H      -2.825671     -4.527783      0.619555
  H      -1.383379     -6.327061      2.642254
  H      -2.195809     -6.838303      1.135428
  C      -2.130201     -2.545294      2.721678
  C      -0.754571     -2.333900      2.852776
  C      -0.220230     -1.047602      2.984502
  C       1.201349     -0.831839      3.338791
  O       1.845475      0.157003      2.990414
  C       1.796180     -1.881101      4.284024
  O       1.180767     -2.723441      4.897527
  Cl      3.561980     -1.681005      4.505563
  C      -1.060888      0.080883      2.827486
  C      -2.424992     -0.095521      2.728086
  C      -2.993195     -1.395965      2.744671
  C      -4.400801     -1.593769      2.835814
  O      -5.000163     -2.661606      3.067729
  F      -5.179364     -0.511132      2.636560
  C      -6.876612     -4.665329      3.945425
  C      -6.964161     -4.580749      5.349169
  C      -7.967354     -3.834215      5.987732
  C      -8.116347     -3.752740      7.462138
  O      -9.174265     -3.460145      8.009646
  C      -6.850095     -3.977760      8.303180
  O      -5.719344     -3.950090      7.896543
  Cl     -7.209983     -4.214604     10.040395
  C      -8.941799     -3.185377      5.202884
  C      -8.867793     -3.247777      3.823713
  C      -7.841158     -3.955646      3.163235
  C      -7.842002     -3.802917      1.699440
  O      -8.685900     -3.291343      1.013418
  F      -6.683626     -4.253464      1.081487
  C      -2.650248     -4.915964      6.448832
  C      -1.736408     -3.851951      6.462831
  C      -1.287010     -3.298629      7.674615
  C      -0.341466     -2.151908      7.748163
  O       0.445028     -1.999476      8.664409
  C      -0.513344     -1.068774      6.678053
  O      -1.431008     -0.985868      5.909796
  Cl      0.773879      0.174068      6.734538
  C      -1.717046     -3.849909      8.893610
  C      -2.631534     -4.890455      8.898506
  C      -3.130018     -5.425330      7.696041
  C      -4.212294     -6.417588      7.749443
  O      -4.878701     -6.887567      6.862745
  F      -4.474779     -6.823693      9.043864
  H      -0.103262     -3.205596      2.899428
  H      -0.622571      1.077969      2.881915
  H      -3.091372      0.767553      2.707326
  H      -6.263620     -5.185925      5.922527
  H      -9.737551     -2.627614      5.698100
  H      -9.595534     -2.716213      3.208476
  H      -1.306568     -3.498007      5.522198
  H      -1.336544     -3.433398      9.827271
  H      -2.997804     -5.284762      9.845277
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7940.993300644347
  N      -2.615512     -3.853342      2.587740
  C      -2.178466     -4.710758      1.495528
  C      -2.229619     -6.145703      1.984340
  N      -3.482647     -6.368275      2.772196
  C      -4.621078     -6.724061      1.871469
  C      -5.930084     -6.549995      2.613793
  N      -5.792543     -5.371380      3.450838
  Mo     -4.029909     -4.534828      3.810292
  N      -3.017745     -5.477724      5.210736
  C      -2.493215     -6.819271      4.961124
  C      -3.275778     -7.415637      3.818383
  H      -2.613099     -7.467213      5.843587
  H      -1.408454     -6.768912      4.746317
  H      -4.264832     -7.724154      4.177743
  H      -2.769147     -8.286470      3.370698
  H      -6.747384     -6.456600      1.884612
  H      -6.158406     -7.432859      3.240558
  H      -4.582431     -6.037825      1.013675
  H      -4.480180     -7.754190      1.504394
  H      -1.150867     -4.470257      1.177521
  H      -2.826730     -4.562997      0.611994
  H      -1.383861     -6.339735      2.655438
  H      -2.191670     -6.868465      1.154025
  C      -2.119432     -2.557658      2.699695
  C      -0.739672     -2.347909      2.814078
  C      -0.204406     -1.063406      2.949023
  C       1.219164     -0.849467      3.298986
  O       1.866569      0.131869      2.943011
  C       1.801571     -1.888534      4.262129
  O       1.177659     -2.705754      4.896013
  Cl      3.566485     -1.692379      4.488761
  C      -1.042500      0.067582      2.803566
  C      -2.406951     -0.106480      2.729448
  C      -2.976350     -1.406631      2.753299
  C      -4.381605     -1.595050      2.883854
  O      -4.991067     -2.654134      3.121522
  F      -5.150973     -0.502301      2.705058
  C      -6.884517     -4.656773      3.948183
  C      -6.974907     -4.578125      5.349825
  C      -7.976412     -3.834331      5.990315
  C      -8.130498     -3.773546      7.465822
  O      -9.186906     -3.479460      8.014480
  C      -6.870504     -4.025772      8.303581
  O      -5.736854     -3.996177      7.905690
  Cl     -7.239358     -4.296859     10.032729
  C      -8.942852     -3.172807      5.207990
  C      -8.860575     -3.221824      3.828321
  C      -7.835756     -3.933110      3.169373
  C      -7.817809     -3.758118      1.708164
  O      -8.636274     -3.207904      1.024177
  F      -6.629298     -4.152872      1.111398
  C      -2.655077     -4.903175      6.444854
  C      -1.765136     -3.820063      6.465251
  C      -1.320084     -3.271294      7.680268
  C      -0.392009     -2.095931      7.757071
  O       0.404873     -1.934536      8.665691
  C      -0.576166     -1.017141      6.681778
  O      -1.508394     -0.927104      5.933323
  Cl      0.716061      0.220444      6.705493
  C      -1.732907     -3.847204      8.894049
  C      -2.629247     -4.902535      8.890683
  C      -3.120186     -5.431999      7.683661
  C      -4.177147     -6.448715      7.705899
  O      -4.818237     -6.910627      6.797381
  F      -4.435626     -6.904259      8.983521
  H      -0.089916     -3.219204      2.854597
  H      -0.602559      1.062422      2.859280
  H      -3.071475      0.756497      2.730928
  H      -6.272434     -5.182702      5.921826
  H      -9.735276     -2.613455      5.703999
  H      -9.576131     -2.675578      3.213827
  H      -1.354690     -3.449166      5.522697
  H      -1.360065     -3.431770      9.830467
  H      -2.988614     -5.311213      9.832087
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7940.996263515615
  N      -2.619009     -3.834913      2.584415
  C      -2.168094     -4.694778      1.499032
  C      -2.215482     -6.130638      1.986862
  N      -3.471480     -6.362215      2.768122
  C      -4.610996     -6.707597      1.864093
  C      -5.921394     -6.533984      2.608049
  N      -5.786280     -5.358736      3.451012
  Mo     -4.017024     -4.536234      3.809439
  N      -3.015783     -5.482324      5.210960
  C      -2.485976     -6.823086      4.955287
  C      -3.267460     -7.415866      3.809571
  H      -2.599069     -7.476197      5.833645
  H      -1.401999     -6.765937      4.737983
  H      -4.257604     -7.722380      4.167507
  H      -2.762245     -8.285669      3.358560
  H      -6.737901     -6.436175      1.877276
  H      -6.153094     -7.419430      3.229805
  H      -4.568672     -6.014274      1.012280
  H      -4.474448     -7.734727      1.487334
  H      -1.139946     -4.450195      1.185965
  H      -2.811376     -4.550453      0.611728
  H      -1.373372     -6.319804      2.664026
  H      -2.166163     -6.852422      1.156471
  C      -2.119126     -2.546294      2.699703
  C      -0.738052     -2.348966      2.787697
  C      -0.190912     -1.072312      2.929228
  C       1.240605     -0.876462      3.257655
  O       1.892688      0.097462      2.890898
  C       1.828428     -1.919624      4.214701
  O       1.208304     -2.738294      4.852622
  Cl      3.605116     -1.766799      4.383116
  C      -1.024252      0.066150      2.812123
  C      -2.392334     -0.097961      2.765871
  C      -2.969943     -1.394606      2.789702
  C      -4.373368     -1.576508      2.958172
  O      -4.987313     -2.632383      3.204959
  F      -5.140062     -0.476389      2.814729
  C      -6.887211     -4.654530      3.950278
  C      -6.984703     -4.578607      5.350738
  C      -7.994614     -3.843488      5.985919
  C      -8.155645     -3.787380      7.460141
  O      -9.217873     -3.505060      8.002968
  C      -6.896225     -4.023854      8.304886
  O      -5.760268     -3.960758      7.915411
  Cl     -7.270530     -4.321086     10.030117
  C      -8.961368     -3.187329      5.198678
  C      -8.871896     -3.233929      3.818999
  C      -7.838346     -3.937598      3.165013
  C      -7.817569     -3.770861      1.701792
  O      -8.666983     -3.291974      1.003019
  F      -6.666244     -4.249071      1.093004
  C      -2.660191     -4.900922      6.445830
  C      -1.776156     -3.810874      6.465222
  C      -1.333159     -3.261253      7.681156
  C      -0.407531     -2.086953      7.764887
  O       0.386918     -1.930784      8.678944
  C      -0.587919     -1.004301      6.689779
  O      -1.524418     -0.907161      5.945181
  Cl      0.728695      0.210200      6.693261
  C      -1.743559     -3.835451      8.895077
  C      -2.637999     -4.890704      8.894034
  C      -3.126996     -5.426173      7.689627
  C      -4.183876     -6.443584      7.732262
  O      -4.841520     -6.912053      6.840034
  F      -4.435896     -6.872174      9.019840
  H      -0.094018     -3.226752      2.805569
  H      -0.576039      1.057866      2.869368
  H      -3.051205      0.769538      2.793204
  H      -6.275660     -5.171806      5.926117
  H      -9.760531     -2.633475      5.691347
  H      -9.589138     -2.692796      3.201004
  H      -1.370654     -3.438396      5.522033
  H      -1.372561     -3.416643      9.831283
  H      -3.000155     -5.295698      9.837501
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7940.998987707676
  N      -2.618329     -3.827207      2.569307
  C      -2.154217     -4.701544      1.495917
  C      -2.199114     -6.136213      1.996107
  N      -3.459971     -6.369201      2.773926
  C      -4.601890     -6.708132      1.867679
  C      -5.914326     -6.526635      2.609999
  N      -5.780794     -5.346796      3.450722
  Mo     -3.999661     -4.543657      3.800268
  N      -3.012934     -5.485662      5.216945
  C      -2.482852     -6.829496      4.964045
  C      -3.262073     -7.424138      3.818080
  H      -2.592635     -7.481137      5.843130
  H      -1.399736     -6.769657      4.744961
  H      -4.254541     -7.723741      4.175333
  H      -2.759979     -8.297932      3.371979
  H      -6.728780     -6.430177      1.875678
  H      -6.150131     -7.409637      3.233553
  H      -4.555027     -6.013948      1.016830
  H      -4.472761     -7.735218      1.488520
  H      -1.126022     -4.457151      1.183899
  H      -2.794337     -4.567697      0.605282
  H      -1.360189     -6.314778      2.680180
  H      -2.138853     -6.863342      1.171228
  C      -2.113715     -2.537167      2.691986
  C      -0.730935     -2.333790      2.754183
  C      -0.187955     -1.055436      2.907441
  C       1.245370     -0.859621      3.223504
  O       1.895233      0.118480      2.862461
  C       1.840434     -1.920270      4.156915
  O       1.222574     -2.746367      4.785528
  Cl      3.618782     -1.770702      4.317127
  C      -1.026636      0.081673      2.821052
  C      -2.393393     -0.087808      2.799260
  C      -2.965818     -1.387143      2.821789
  C      -4.363846     -1.565174      3.029737
  O      -4.979828     -2.617323      3.289946
  F      -5.127310     -0.458716      2.922899
  C      -6.886730     -4.648706      3.949954
  C      -6.994951     -4.575909      5.350451
  C      -8.015316     -3.845759      5.978361
  C      -8.193541     -3.791773      7.450936
  O      -9.264293     -3.513818      7.979590
  C      -6.946858     -4.024535      8.314909
  O      -5.805652     -3.947961      7.945476
  Cl     -7.347692     -4.355453     10.029159
  C      -8.976717     -3.190841      5.183605
  C      -8.873963     -3.232387      3.805231
  C      -7.832124     -3.931883      3.160305
  C      -7.794911     -3.765620      1.697896
  O      -8.630919     -3.275353      0.990272
  F      -6.621441     -4.213759      1.108191
  C      -2.665334     -4.911902      6.456137
  C      -1.783763     -3.821674      6.468777
  C      -1.334935     -3.269203      7.677549
  C      -0.407290     -2.099511      7.739287
  O       0.385533     -1.925708      8.651779
  C      -0.595042     -1.038120      6.645336
  O      -1.550678     -0.945583      5.927223
  Cl      0.726558      0.170960      6.607490
  C      -1.739696     -3.836111      8.896896
  C      -2.637685     -4.890078      8.904441
  C      -3.132136     -5.432413      7.703864
  C      -4.190974     -6.448796      7.760191
  O      -4.857442     -6.923208      6.877208
  F      -4.433225     -6.867646      9.052966
  H      -0.081966     -3.208542      2.750972
  H      -0.581517      1.074506      2.883980
  H      -3.054727      0.776452      2.853943
  H      -6.282953     -5.159974      5.931048
  H      -9.782080     -2.640380      5.670156
  H      -9.586609     -2.691369      3.181810
  H      -1.386761     -3.451602      5.520817
  H      -1.364392     -3.412789      9.829222
  H      -2.999714     -5.287986      9.851297
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.001790101046
  N      -2.623965     -3.814702      2.561173
  C      -2.142153     -4.702959      1.500923
  C      -2.184395     -6.137418      2.012714
  N      -3.450456     -6.373552      2.784229
  C      -4.592361     -6.704424      1.872276
  C      -5.908197     -6.513575      2.610048
  N      -5.775159     -5.329708      3.449096
  Mo     -3.989523     -4.539573      3.801666
  N      -3.010347     -5.482679      5.225863
  C      -2.482330     -6.831463      4.979270
  C      -3.258648     -7.429959      3.828868
  H      -2.593091     -7.477962      5.862063
  H      -1.399347     -6.768195      4.761531
  H      -4.253743     -7.724569      4.183143
  H      -2.756305     -8.306258      3.388819
  H      -6.720327     -6.414243      1.873269
  H      -6.150465     -7.393566      3.235088
  H      -4.539800     -6.007275      1.024326
  H      -4.471383     -7.731511      1.491195
  H      -1.113474     -4.456311      1.194983
  H      -2.777499     -4.578911      0.605896
  H      -1.348619     -6.304443      2.703755
  H      -2.112015     -6.867851      1.191758
  C      -2.109077     -2.524543      2.689185
  C      -0.724898     -2.323359      2.716735
  C      -0.175590     -1.046609      2.872510
  C       1.263097     -0.861375      3.160531
  O       1.914234      0.116141      2.798139
  C       1.865795     -1.937489      4.071218
  O       1.248619     -2.760485      4.702541
  Cl      3.645951     -1.794485      4.218579
  C      -1.013224      0.093039      2.819319
  C      -2.379137     -0.073891      2.831524
  C      -2.954519     -1.372294      2.860833
  C      -4.341641     -1.541140      3.120915
  O      -4.957101     -2.589579      3.401375
  F      -5.102599     -0.430084      3.052494
  C      -6.888350     -4.642847      3.947833
  C      -7.011077     -4.582499      5.346937
  C      -8.044709     -3.866406      5.969897
  C      -8.231672     -3.822763      7.440837
  O      -9.307842     -3.558448      7.964903
  C      -6.988353     -4.051435      8.312707
  O      -5.847161     -3.946872      7.952214
  Cl     -7.397091     -4.418846     10.018512
  C      -9.005052     -3.215829      5.170661
  C      -8.889286     -3.246877      3.793514
  C      -7.833132     -3.930046      3.153573
  C      -7.786371     -3.757568      1.693071
  O      -8.623691     -3.273645      0.982768
  F      -6.599252     -4.177447      1.110276
  C      -2.669024     -4.908238      6.465961
  C      -1.785658     -3.820942      6.475955
  C      -1.342798     -3.262417      7.681795
  C      -0.410349     -2.103914      7.735129
  O       0.375024     -1.921033      8.657166
  C      -0.586786     -1.060619      6.622661
  O      -1.547342     -0.976172      5.911844
  Cl      0.749110      0.131981      6.558716
  C      -1.757215     -3.816541      8.904316
  C      -2.659288     -4.868746      8.913615
  C      -3.145597     -5.420924      7.712560
  C      -4.202912     -6.440308      7.768961
  O      -4.854332     -6.930452      6.883610
  F      -4.451188     -6.854050      9.062545
  H      -0.076233     -3.198109      2.685822
  H      -0.564551      1.084664      2.879414
  H      -3.036835      0.791140      2.912965
  H      -6.295659     -5.158590      5.931493
  H      -9.820778     -2.676933      5.653341
  H      -9.602942     -2.709925      3.167361
  H      -1.382942     -3.459497      5.527073
  H      -1.384891     -3.388855      9.835622
  H      -3.028207     -5.259624      9.860641
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.004698559660
  N      -2.635669     -3.800811      2.555193
  C      -2.139964     -4.698918      1.506421
  C      -2.173942     -6.131717      2.028641
  N      -3.439971     -6.375697      2.795722
  C      -4.580523     -6.700253      1.880337
  C      -5.898991     -6.502326      2.612598
  N      -5.768533     -5.314884      3.449340
  Mo     -3.981991     -4.534689      3.805651
  N      -3.006126     -5.474768      5.232745
  C      -2.476234     -6.825187      4.993543
  C      -3.249866     -7.430168      3.840672
  H      -2.586230     -7.466042      5.880623
  H      -1.393588     -6.757318      4.776260
  H      -4.246258     -7.722790      4.193191
  H      -2.745326     -8.307864      3.406489
  H      -6.708083     -6.402030      1.873086
  H      -6.146513     -7.379537      3.239203
  H      -4.522979     -6.000572      1.034900
  H      -4.465339     -7.727248      1.497827
  H      -1.112076     -4.448527      1.203940
  H      -2.772716     -4.585085      0.608708
  H      -1.339503     -6.286210      2.724213
  H      -2.089955     -6.864462      1.210801
  C      -2.110849     -2.514828      2.685000
  C      -0.726046     -2.320653      2.675913
  C      -0.165017     -1.049434      2.833142
  C       1.280227     -0.879371      3.089753
  O       1.933000      0.095133      2.724013
  C       1.891941     -1.968348      3.979922
  O       1.279976     -2.795293      4.609675
  Cl      3.676594     -1.850479      4.083486
  C      -0.997190      0.094947      2.814540
  C      -2.362238     -0.065430      2.867054
  C      -2.944498     -1.361174      2.903634
  C      -4.316865     -1.522051      3.224059
  O      -4.927391     -2.569319      3.524242
  F      -5.076613     -0.408192      3.197288
  C      -6.893610     -4.643213      3.946238
  C      -7.031175     -4.596710      5.342539
  C      -8.079088     -3.899886      5.961070
  C      -8.273293     -3.872362      7.430850
  O      -9.354486     -3.631299      7.953813
  C      -7.027152     -4.082399      8.305727
  O      -5.888878     -3.936117      7.951093
  Cl     -7.432827     -4.495949     10.000959
  C      -9.041048     -3.256651      5.158974
  C      -8.911546     -3.273977      3.782954
  C      -7.839072     -3.936176      3.147702
  C      -7.781912     -3.751358      1.689313
  O      -8.620190     -3.273141      0.977842
  F      -6.578091     -4.131353      1.115244
  C      -2.672441     -4.890174      6.469995
  C      -1.785881     -3.805502      6.482611
  C      -1.354180     -3.241392      7.690681
  C      -0.408343     -2.097869      7.750454
  O       0.363579     -1.917980      8.686911
  C      -0.544224     -1.064317      6.623889
  O      -1.499303     -0.963413      5.907123
  Cl      0.822680      0.091413      6.561029
  C      -1.789043     -3.784876      8.911840
  C      -2.695142     -4.833481      8.915519
  C      -3.163970     -5.394491      7.711149
  C      -4.217342     -6.417761      7.753389
  O      -4.851365     -6.910133      6.857398
  F      -4.498215     -6.818126      9.044344
  H      -0.081652     -3.196521      2.616102
  H      -0.541631      1.083386      2.871798
  H      -3.012184      0.801632      2.979893
  H      -6.311482     -5.164076      5.930518
  H      -9.868382     -2.733029      5.638341
  H      -9.626800     -2.741680      3.154919
  H      -1.370752     -3.454445      5.535493
  H      -1.426494     -3.354420      9.845244
  H      -3.077851     -5.217448      9.859338
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.007647287091
  N      -2.651634     -3.784399      2.551081
  C      -2.145948     -4.689128      1.509876
  C      -2.168183     -6.120461      2.041248
  N      -3.430730     -6.374957      2.806440
  C      -4.568674     -6.696471      1.888487
  C      -5.889775     -6.491813      2.614215
  N      -5.760569     -5.300493      3.448927
  Mo     -3.980055     -4.520101      3.816279
  N      -2.999599     -5.460842      5.240365
  C      -2.466525     -6.811933      5.007112
  C      -3.237675     -7.424918      3.851869
  H      -2.576266     -7.446420      5.898579
  H      -1.384372     -6.739756      4.789517
  H      -4.233495     -7.720173      4.204054
  H      -2.727574     -8.302357      3.423824
  H      -6.696355     -6.389781      1.872956
  H      -6.142275     -7.365573      3.243412
  H      -4.507204     -5.994904      1.045034
  H      -4.457505     -7.723851      1.506261
  H      -1.119964     -4.433274      1.209035
  H      -2.778880     -4.585252      0.611585
  H      -1.332348     -6.262243      2.737715
  H      -2.074925     -6.853761      1.224701
  C      -2.117092     -2.502965      2.682379
  C      -0.732779     -2.316756      2.633379
  C      -0.156839     -1.052711      2.788962
  C       1.294995     -0.899243      3.008842
  O       1.947851      0.074400      2.643274
  C       1.923459     -2.009196      3.863298
  O       1.322964     -2.840195      4.498148
  Cl      3.708781     -1.894405      3.932706
  C      -0.981225      0.097304      2.808256
  C      -2.344225     -0.055059      2.904277
  C      -2.936041     -1.347254      2.948247
  C      -4.290170     -1.501459      3.330740
  O      -4.889012     -2.552603      3.651670
  F      -5.050408     -0.387487      3.351733
  C      -6.900849     -4.646562      3.943833
  C      -7.056844     -4.616247      5.337048
  C      -8.121442     -3.941789      5.949305
  C      -8.324402     -3.929607      7.418024
  O      -9.410729     -3.716753      7.939438
  C      -7.075437     -4.119009      8.297665
  O      -5.941646     -3.929375      7.950093
  Cl     -7.478504     -4.572136      9.980575
  C      -9.085459     -3.308244      5.143673
  C      -8.940118     -3.311000      3.769032
  C      -7.848474     -3.947689      3.140666
  C      -7.778162     -3.748752      1.684314
  O      -8.620646     -3.287976      0.967655
  F      -6.560806     -4.097603      1.122131
  C      -2.671994     -4.867573      6.477189
  C      -1.772951     -3.792202      6.495969
  C      -1.357531     -3.220155      7.708367
  C      -0.389747     -2.098065      7.780737
  O       0.356490     -1.921728      8.738038
  C      -0.464476     -1.071706      6.642736
  O      -1.397474     -0.950537      5.899003
  Cl      0.947601      0.025037      6.590847
  C      -1.827752     -3.746550      8.925434
  C      -2.742753     -4.785846      8.919957
  C      -3.189623     -5.356223      7.711612
  C      -4.246160     -6.375028      7.737549
  O      -4.848652     -6.882989      6.828849
  F      -4.553187     -6.771339      9.023569
  H      -0.094255     -3.193091      2.541776
  H      -0.517369      1.081689      2.861056
  H      -2.983864      0.814537      3.048844
  H      -6.334946     -5.176150      5.929317
  H      -9.926401     -2.802987      5.618247
  H      -9.657651     -2.785976      3.138212
  H      -1.334399     -3.456269      5.553735
  H      -1.479745     -3.312786      9.862230
  H      -3.147502     -5.157722      9.858916
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.010515853904
  N      -2.666410     -3.767544      2.546467
  C      -2.153193     -4.678704      1.512773
  C      -2.162059     -6.106772      2.053447
  N      -3.420700     -6.371315      2.817158
  C      -4.555778     -6.692639      1.898089
  C      -5.879261     -6.482774      2.617522
  N      -5.753409     -5.286214      3.448636
  Mo     -3.976674     -4.506871      3.826263
  N      -2.993325     -5.447424      5.249016
  C      -2.457555     -6.798142      5.020343
  C      -3.225362     -7.416066      3.864762
  H      -2.568217     -7.428539      5.914460
  H      -1.375534     -6.725585      4.802587
  H      -4.220795     -7.713340      4.216668
  H      -2.710927     -8.294054      3.442469
  H      -6.682732     -6.382837      1.872598
  H      -6.135616     -7.352700      3.250436
  H      -4.490458     -5.991605      1.054510
  H      -4.446884     -7.720789      1.516979
  H      -1.129188     -4.418487      1.210928
  H      -2.786446     -4.586154      0.613907
  H      -1.324922     -6.235720      2.750834
  H      -2.059111     -6.841764      1.239171
  C      -2.124801     -2.491259      2.681411
  C      -0.741700     -2.307312      2.596273
  C      -0.156253     -1.048640      2.750432
  C       1.300160     -0.904934      2.937263
  O       1.949331      0.072771      2.578144
  C       1.945523     -2.032618      3.759373
  O       1.358964     -2.881317      4.383703
  Cl      3.732135     -1.929654      3.778850
  C      -0.975703      0.104642      2.804901
  C      -2.334877     -0.045408      2.941977
  C      -2.931153     -1.336639      2.992385
  C      -4.265780     -1.489998      3.434139
  O      -4.849575     -2.547450      3.775368
  F      -5.025562     -0.377648      3.502593
  C      -6.909344     -4.649589      3.939911
  C      -7.085869     -4.635943      5.330453
  C      -8.168055     -3.982200      5.933235
  C      -8.388600     -3.984324      7.400416
  O      -9.482448     -3.795131      7.912155
  C      -7.144250     -4.155588      8.294167
  O      -6.012745     -3.927226      7.963964
  Cl     -7.558217     -4.642566      9.961578
  C      -9.130611     -3.355393      5.121853
  C      -8.965986     -3.342847      3.749015
  C      -7.855652     -3.956417      3.131894
  C      -7.765521     -3.742104      1.677204
  O      -8.607132     -3.297180      0.950108
  F      -6.531453     -4.058568      1.135913
  C      -2.671141     -4.849639      6.486299
  C      -1.757882     -3.784847      6.508475
  C      -1.352867     -3.205663      7.722387
  C      -0.358867     -2.105972      7.801434
  O       0.366195     -1.931305      8.773289
  C      -0.361532     -1.100584      6.641693
  O      -1.270368     -0.950139      5.872942
  Cl      1.095206     -0.067778      6.603712
  C      -1.854777     -3.712352      8.936099
  C      -2.779076     -4.741319      8.926619
  C      -3.209201     -5.323332      7.717975
  C      -4.264535     -6.342251      7.738561
  O      -4.855985     -6.858477      6.826772
  F      -4.602567     -6.711708      9.024716
  H      -0.106441     -3.181911      2.476201
  H      -0.507368      1.086816      2.854226
  H      -2.966821      0.824060      3.117074
  H      -6.363371     -5.189180      5.928058
  H      -9.984919     -2.866652      5.589307
  H      -9.681966     -2.822446      3.113104
  H      -1.300834     -3.462899      5.569304
  H      -1.517382     -3.273349      9.874225
  H      -3.201904     -5.099388      9.862949
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.013249796552
  N      -2.680801     -3.751890      2.543013
  C      -2.164026     -4.669607      1.516326
  C      -2.160028     -6.093108      2.065651
  N      -3.414935     -6.365311      2.828776
  C      -4.547469     -6.688600      1.910061
  C      -5.872608     -6.473260      2.623488
  N      -5.750750     -5.270796      3.449298
  Mo     -3.974848     -4.494017      3.837864
  N      -2.988070     -5.433979      5.258970
  C      -2.451304     -6.784041      5.033050
  C      -3.217173     -7.404664      3.879470
  H      -2.563533     -7.412467      5.928478
  H      -1.369031     -6.714981      4.814910
  H      -4.212065     -7.703643      4.231900
  H      -2.700061     -8.283729      3.461523
  H      -6.672418     -6.377385      1.873282
  H      -6.133228     -7.338679      3.260897
  H      -4.478057     -5.991008      1.063955
  H      -4.440693     -7.718230      1.531417
  H      -1.141896     -4.407184      1.210504
  H      -2.798085     -4.587954      0.617174
  H      -1.321453     -6.210793      2.763529
  H      -2.048471     -6.830804      1.254354
  C      -2.132223     -2.481440      2.682765
  C      -0.750180     -2.296188      2.567428
  C      -0.159233     -1.041187      2.720304
  C       1.300212     -0.900193      2.879968
  O       1.943034      0.083246      2.526959
  C       1.967371     -2.044126      3.667393
  O       1.400598     -2.906343      4.290701
  Cl      3.753271     -1.929460      3.652194
  C      -0.976074      0.113955      2.803660
  C      -2.330324     -0.037430      2.977141
  C      -2.927253     -1.329431      3.034032
  C      -4.240874     -1.485701      3.531781
  O      -4.807093     -2.550265      3.894722
  F      -4.998709     -0.376134      3.646050
  C      -6.921541     -4.650864      3.934062
  C      -7.120552     -4.654080      5.322071
  C      -8.219954     -4.018324      5.911830
  C      -8.463524     -4.033167      7.376746
  O      -9.565529     -3.861553      7.873427
  C      -7.228487     -4.191144      8.290309
  O      -6.097158     -3.937353      7.980525
  Cl     -7.659448     -4.720111      9.937070
  C      -9.177687     -3.394787      5.092729
  C      -8.991596     -3.367897      3.722126
  C      -7.863918     -3.962364      3.119939
  C      -7.752115     -3.736212      1.665742
  O      -8.590741     -3.307591      0.925709
  F      -6.502988     -4.025169      1.148029
  C      -2.667824     -4.834378      6.496026
  C      -1.738203     -3.782354      6.517335
  C      -1.336304     -3.197036      7.729575
  C      -0.313299     -2.121055      7.810033
  O       0.391269     -1.944186      8.793355
  C      -0.247784     -1.141411      6.628296
  O      -1.127088     -0.967949      5.830492
  Cl      1.250016     -0.171938      6.602962
  C      -1.864019     -3.680368      8.941913
  C      -2.800034     -4.696935      8.934592
  C      -3.221706     -5.290982      7.728863
  C      -4.277184     -6.308997      7.753573
  O      -4.857406     -6.844320      6.844861
  F      -4.620930     -6.665268      9.042116
  H      -0.116525     -3.168200      2.423803
  H      -0.505940      1.095432      2.849543
  H      -2.956763      0.830443      3.178959
  H      -6.399324     -5.201985      5.926136
  H     -10.044671     -2.919856      5.551009
  H      -9.703290     -2.850592      3.078857
  H      -1.268821     -3.474879      5.578837
  H      -1.531626     -3.234152      9.878807
  H      -3.236960     -5.038485      9.870879
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.015646229561
  N      -2.692232     -3.739115      2.542202
  C      -2.172402     -4.662136      1.519563
  C      -2.158231     -6.083729      2.075364
  N      -3.411934     -6.362080      2.838785
  C      -4.542756     -6.689157      1.919714
  C      -5.869203     -6.467231      2.628149
  N      -5.749151     -5.258315      3.447651
  Mo     -3.974636     -4.480423      3.852615
  N      -2.981341     -5.424674      5.270695
  C      -2.444866     -6.775443      5.045014
  C      -3.210219     -7.398429      3.891463
  H      -2.559154     -7.402559      5.941250
  H      -1.362306     -6.708723      4.827239
  H      -4.204006     -7.700778      4.244526
  H      -2.689980     -8.277198      3.476130
  H      -6.666701     -6.373669      1.874412
  H      -6.134314     -7.327475      3.270624
  H      -4.470795     -5.995865      1.070438
  H      -4.438834     -7.720680      1.544948
  H      -1.152401     -4.396704      1.209800
  H      -2.808201     -4.588361      0.620987
  H      -1.317903     -6.192080      2.772937
  H      -2.039625     -6.823074      1.266115
  C      -2.136865     -2.470862      2.692404
  C      -0.756856     -2.278794      2.552527
  C      -0.166099     -1.023289      2.704599
  C       1.293686     -0.877809      2.838654
  O       1.926449      0.117063      2.499873
  C       1.986318     -2.038629      3.583991
  O       1.441342     -2.925113      4.190064
  Cl      3.771354     -1.912165      3.528274
  C      -0.984389      0.130115      2.814589
  C      -2.332441     -0.027443      3.017677
  C      -2.925461     -1.322115      3.078391
  C      -4.217065     -1.483272      3.623720
  O      -4.762565     -2.555571      4.008262
  F      -4.973327     -0.378587      3.783730
  C      -6.929815     -4.652967      3.925360
  C      -7.150243     -4.672320      5.311155
  C      -8.265639     -4.052534      5.887501
  C      -8.530369     -4.076357      7.349449
  O      -9.640131     -3.924402      7.830851
  C      -7.304785     -4.218728      8.284254
  O      -6.178696     -3.923409      7.997849
  Cl     -7.752639     -4.770303      9.916781
  C      -9.218916     -3.432782      5.060371
  C      -9.013183     -3.393539      3.692690
  C      -7.869413     -3.970034      3.104650
  C      -7.740713     -3.736561      1.651183
  O      -8.578638     -3.323608      0.901567
  F      -6.479271     -3.995649      1.152133
  C      -2.660178     -4.826894      6.507814
  C      -1.710111     -3.793253      6.524720
  C      -1.310299     -3.199107      7.731521
  C      -0.260737     -2.149560      7.808265
  O       0.423980     -1.965023      8.804771
  C      -0.134378     -1.205011      6.601124
  O      -0.986923     -1.022651      5.778189
  Cl      1.396171     -0.287786      6.588100
  C      -1.863269     -3.650351      8.944949
  C      -2.816030     -4.651620      8.943397
  C      -3.232728     -5.259714      7.741921
  C      -4.296767     -6.269097      7.774729
  O      -4.878972     -6.812955      6.872258
  F      -4.661664     -6.591557      9.067112
  H      -0.121953     -3.146097      2.386702
  H      -0.516493      1.112902      2.857053
  H      -2.957119      0.836813      3.240576
  H      -6.431155     -5.216307      5.921492
  H     -10.097822     -2.970883      5.509339
  H      -9.721893     -2.880934      3.042182
  H      -1.228369     -3.504986      5.586286
  H      -1.533608     -3.194042      9.878111
  H      -3.268252     -4.971220      9.880339
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.018056054716
  N      -2.703123     -3.729792      2.545294
  C      -2.181187     -4.657127      1.528360
  C      -2.157868     -6.075510      2.089993
  N      -3.411286     -6.358385      2.851302
  C      -4.539776     -6.688042      1.932106
  C      -5.866943     -6.460353      2.635743
  N      -5.751276     -5.245617      3.448055
  Mo     -3.972144     -4.476186      3.865122
  N      -2.978706     -5.418279      5.282216
  C      -2.443624     -6.768968      5.058634
  C      -3.209192     -7.392619      3.905984
  H      -2.560112     -7.396152      5.955251
  H      -1.360286     -6.706929      4.842580
  H      -4.203455     -7.694716      4.258450
  H      -2.689575     -8.272878      3.492255
  H      -6.660784     -6.371814      1.876801
  H      -6.136460     -7.316528      3.282032
  H      -4.464035     -6.000190      1.078733
  H      -4.438435     -7.721323      1.560606
  H      -1.162961     -4.389819      1.213523
  H      -2.817522     -4.590968      0.629431
  H      -1.318404     -6.175691      2.790048
  H      -2.030366     -6.817807      1.284365
  C      -2.141935     -2.467002      2.703621
  C      -0.764177     -2.270968      2.541598
  C      -0.173554     -1.015329      2.688694
  C       1.286777     -0.863458      2.796152
  O       1.907492      0.141117      2.465429
  C       2.004983     -2.031680      3.510280
  O       1.483566     -2.927889      4.120228
  Cl      3.788645     -1.881721      3.425085
  C      -0.993004      0.136505      2.819944
  C      -2.334941     -0.026083      3.054015
  C      -2.923757     -1.323290      3.120824
  C      -4.192651     -1.490812      3.712338
  O      -4.718175     -2.568837      4.118223
  F      -4.944733     -0.389501      3.916268
  C      -6.939528     -4.651410      3.916594
  C      -7.177595     -4.682900      5.299941
  C      -8.304472     -4.075803      5.863765
  C      -8.585697     -4.114080      7.322416
  O      -9.698623     -3.975769      7.794583
  C      -7.364833     -4.249572      8.271569
  O      -6.244464     -3.926248      8.000196
  Cl     -7.814930     -4.860185      9.880369
  C      -9.252164     -3.454492      5.030795
  C      -9.029380     -3.403895      3.666017
  C      -7.874437     -3.970324      3.089797
  C      -7.731553     -3.730744      1.636901
  O      -8.569329     -3.332553      0.879640
  F      -6.461198     -3.965422      1.152535
  C      -2.659234     -4.812756      6.514490
  C      -1.698045     -3.788710      6.526888
  C      -1.298477     -3.188156      7.729873
  C      -0.226091     -2.161355      7.807220
  O       0.443268     -1.974183      8.813312
  C      -0.035751     -1.256927      6.576700
  O      -0.860021     -1.061154      5.728715
  Cl      1.531883     -0.400860      6.577998
  C      -1.868536     -3.615496      8.944016
  C      -2.831646     -4.607002      8.947081
  C      -3.241715     -5.228164      7.749426
  C      -4.302799     -6.239805      7.785451
  O      -4.874238     -6.798003      6.885107
  F      -4.670022     -6.556623      9.079306
  H      -0.130442     -3.135960      2.359200
  H      -0.526861      1.120438      2.856581
  H      -2.956906      0.835145      3.296109
  H      -6.459667     -5.222825      5.915754
  H     -10.139186     -3.000841      5.472285
  H      -9.732719     -2.891132      3.009642
  H      -1.213335     -3.513864      5.586329
  H      -1.541715     -3.150072      9.873777
  H      -3.294689     -4.910551      9.884159
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -6016.069658190419
  N      -2.716663     -3.721373      2.553679
  C      -2.194648     -4.651358      1.538224
  C      -2.164813     -6.069078      2.103089
  N      -3.418309     -6.354997      2.864195
  C      -4.543982     -6.689465      1.944528
  C      -5.870012     -6.454363      2.644567
  N      -5.752924     -5.233464      3.448647
  Mo     -3.974687     -4.465364      3.885510
  N      -2.974206     -5.412187      5.295569
  C      -2.443129     -6.764182      5.070426
  C      -3.212665     -7.388136      3.918406
  H      -2.560325     -7.391186      5.967525
  H      -1.359900     -6.705139      4.853473
  H      -4.205778     -7.692099      4.272735
  H      -2.692929     -8.268139      3.504125
  H      -6.662552     -6.367573      1.883853
  H      -6.144225     -7.305292      3.295941
  H      -4.466342     -6.007181      1.086976
  H      -4.445198     -7.725095      1.578613
  H      -1.179056     -4.380769      1.217958
  H      -2.834318     -4.590026      0.641272
  H      -1.324903     -6.163161      2.803529
  H      -2.032096     -6.812633      1.299249
  C      -2.148025     -2.462541      2.720289
  C      -0.772895     -2.264399      2.537542
  C      -0.181001     -1.007956      2.675778
  C       1.279230     -0.849325      2.752335
  O       1.886902      0.164877      2.428430
  C       2.028270     -2.025610      3.426409
  O       1.534213     -2.935193      4.036764
  Cl      3.808335     -1.858274      3.290267
  C      -1.000400      0.142113      2.828427
  C      -2.336284     -0.023109      3.090852
  C      -2.924049     -1.321352      3.162707
  C      -4.171919     -1.491899      3.793299
  O      -4.676478     -2.575023      4.221185
  F      -4.916302     -0.393336      4.041195
  C      -6.945452     -4.644622      3.906273
  C      -7.203375     -4.679724      5.286628
  C      -8.345299     -4.086206      5.832591
  C      -8.647193     -4.136315      7.285020
  O      -9.763808     -4.003805      7.746787
  C      -7.434544     -4.271083      8.252162
  O      -6.318878     -3.922874      7.999327
  Cl     -7.893016     -4.935391      9.835634
  C      -9.287159     -3.469587      4.987737
  C      -9.045100     -3.415068      3.627144
  C      -7.877407     -3.972940      3.066380
  C      -7.721614     -3.743203      1.614379
  O      -8.558112     -3.363036      0.845376
  F      -6.441701     -3.957777      1.146508
  C      -2.644244     -4.805973      6.525272
  C      -1.672049     -3.791203      6.532806
  C      -1.269000     -3.187458      7.733263
  C      -0.181046     -2.180619      7.813469
  O       0.466671     -1.985471      8.832391
  C       0.039974     -1.287620      6.579714
  O      -0.771891     -1.081295      5.723738
  Cl      1.624827     -0.461440      6.596992
  C      -1.847987     -3.598331      8.949111
  C      -2.818183     -4.582801      8.956684
  C      -3.228070     -5.210015      7.762296
  C      -4.289898     -6.220421      7.805347
  O      -4.866893     -6.778215      6.909513
  F      -4.658164     -6.526395      9.101785
  H      -0.142304     -3.127736      2.338696
  H      -0.535241      1.126801      2.856841
  H      -2.954812      0.836683      3.346833
  H      -6.488939     -5.213567      5.912034
  H     -10.185219     -3.026214      5.417064
  H      -9.744645     -2.909955      2.960886
  H      -1.188809     -3.525164      5.589217
  H      -1.519978     -3.128578      9.876016
  H      -3.285503     -4.876989      9.894637
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.020566783520
  N      -2.730030     -3.714324      2.561609
  C      -2.208890     -4.647232      1.547345
  C      -2.172723     -6.064320      2.115756
  N      -3.426219     -6.352597      2.877091
  C      -4.549171     -6.691223      1.957154
  C      -5.873614     -6.447874      2.653498
  N      -5.753623     -5.221069      3.449153
  Mo     -3.976259     -4.454659      3.905957
  N      -2.968670     -5.406412      5.308506
  C      -2.442463     -6.760066      5.081879
  C      -3.217104     -7.384375      3.930819
  H      -2.560634     -7.386591      5.979633
  H      -1.359371     -6.704720      4.863785
  H      -4.209017     -7.689718      4.287539
  H      -2.697782     -8.264445      3.516004
  H      -6.664913     -6.362127      1.891174
  H      -6.153185     -7.293197      3.310023
  H      -4.469283     -6.014580      1.095467
  H      -4.453693     -7.729242      1.596865
  H      -1.196083     -4.373685      1.221121
  H      -2.852380     -4.590663      0.652793
  H      -1.332122     -6.152428      2.816206
  H      -2.035409     -6.809274      1.313764
  C      -2.154380     -2.459503      2.737426
  C      -0.782314     -2.257481      2.534812
  C      -0.190744     -0.999679      2.665660
  C       1.268440     -0.832721      2.712767
  O       1.862680      0.191829      2.398292
  C       2.048092     -2.016515      3.344040
  O       1.582132     -2.941039      3.951400
  Cl      3.822802     -1.828414      3.159351
  C      -1.011009      0.147514      2.840174
  C      -2.340274     -0.021954      3.129747
  C      -2.925827     -1.321825      3.205564
  C      -4.151806     -1.496970      3.874253
  O      -4.632918     -2.586254      4.322527
  F      -4.887702     -0.402489      4.166258
  C      -6.949913     -4.637187      3.895774
  C      -7.227653     -4.675786      5.272820
  C      -8.383801     -4.095379      5.800580
  C      -8.705618     -4.156534      7.246577
  O      -9.825543     -4.029534      7.698327
  C      -7.500876     -4.289300      8.231232
  O      -6.390808     -3.916749      7.996074
  Cl     -7.964689     -5.006033      9.788486
  C      -9.319922     -3.484013      4.943825
  C      -9.059367     -3.426362      3.587560
  C      -7.878564     -3.974890      3.042719
  C      -7.709145     -3.754799      1.591910
  O      -8.543916     -3.393260      0.811013
  F      -6.419987     -3.948407      1.141036
  C      -2.628695     -4.799410      6.535589
  C      -1.644845     -3.794892      6.538304
  C      -1.238499     -3.187400      7.735932
  C      -0.135129     -2.201009      7.818742
  O       0.490572     -1.996095      8.849703
  C       0.117205     -1.321697      6.581119
  O      -0.681415     -1.106363      5.716277
  Cl      1.718056     -0.524905      6.615270
  C      -1.827136     -3.580427      8.953299
  C      -2.804966     -4.557195      8.965469
  C      -3.214626     -5.190950      7.774587
  C      -4.277939     -6.199255      7.824977
  O      -4.860639     -6.756724      6.933886
  F      -4.647971     -6.493057      9.123998
  H      -0.154113     -3.118179      2.319139
  H      -0.548086      1.133462      2.861460
  H      -2.956100      0.835610      3.399737
  H      -6.517040     -5.203671      5.907865
  H     -10.228693     -3.050983      5.360816
  H      -9.755195     -2.929584      2.911374
  H      -1.162461     -3.538565      5.591872
  H      -1.498069     -3.105942      9.877157
  H      -3.277080     -4.841107      9.904205
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7940.847173514463
  N      -2.719882     -3.714390      2.571804
  C      -2.189649     -4.647671      1.561095
  C      -2.150627     -6.064231      2.129925
  N      -3.409614     -6.357059      2.882859
  C      -4.530384     -6.696083      1.958708
  C      -5.857757     -6.451320      2.654394
  N      -5.743702     -5.220150      3.445915
  Mo     -3.958707     -4.473834      3.906671
  N      -2.969740     -5.424393      5.318690
  C      -2.445682     -6.779105      5.095345
  C      -3.209089     -7.395501      3.936196
  H      -2.570638     -7.408581      5.989685
  H      -1.360840     -6.724809      4.886332
  H      -4.205265     -7.697356      4.283821
  H      -2.691049     -8.276242      3.521614
  H      -6.647804     -6.371541      1.890438
  H      -6.136539     -7.295400      3.312733
  H      -4.448787     -6.021404      1.095539
  H      -4.433195     -7.734493      1.600202
  H      -1.178062     -4.370826      1.234494
  H      -2.832037     -4.594621      0.665659
  H      -1.316555     -6.147538      2.838701
  H      -2.002315     -6.809872      1.330837
  C      -2.149680     -2.457729      2.750783
  C      -0.781904     -2.244550      2.533412
  C      -0.201793     -0.980228      2.650579
  C       1.256779     -0.799759      2.666171
  O       1.835514      0.231309      2.343804
  C       2.055484     -1.982573      3.273293
  O       1.604767     -2.908785      3.890428
  Cl      3.824059     -1.801272      3.025709
  C      -1.029804      0.158708      2.833829
  C      -2.354304     -0.022614      3.140583
  C      -2.925963     -1.327725      3.225985
  C      -4.144716     -1.509060      3.909058
  O      -4.616989     -2.595588      4.368065
  F      -4.876749     -0.414645      4.209301
  C      -6.936030     -4.627069      3.893210
  C      -7.207569     -4.661053      5.270744
  C      -8.360222     -4.077358      5.804802
  C      -8.681039     -4.144612      7.250471
  O      -9.802881     -4.010361      7.705146
  C      -7.482410     -4.327362      8.230670
  O      -6.378725     -3.907287      8.039710
  Cl     -7.982194     -5.024511      9.789826
  C      -9.295952     -3.463123      4.949053
  C      -9.040360     -3.407186      3.592180
  C      -7.863568     -3.960484      3.041409
  C      -7.698261     -3.741666      1.592198
  O      -8.535932     -3.386661      0.810224
  F      -6.408246     -3.933381      1.136035
  C      -2.646066     -4.812138      6.545795
  C      -1.668762     -3.802443      6.553891
  C      -1.275142     -3.188819      7.751210
  C      -0.172998     -2.198948      7.831554
  O       0.469075     -2.002231      8.853125
  C       0.108760     -1.358366      6.572068
  O      -0.687004     -1.134938      5.706022
  Cl      1.752457     -0.651189      6.562367
  C      -1.874399     -3.578722      8.964905
  C      -2.855647     -4.554241      8.969601
  C      -3.251368     -5.193696      7.776972
  C      -4.323875     -6.196033      7.812783
  O      -4.885706     -6.759637      6.911797
  F      -4.696256     -6.506717      9.106763
  H      -0.149573     -3.101370      2.313840
  H      -0.576105      1.149152      2.845079
  H      -2.974951      0.829907      3.415009
  H      -6.492625     -5.185145      5.904030
  H     -10.201424     -3.026395      5.369433
  H      -9.735622     -2.906008      2.918610
  H      -1.183014     -3.547909      5.608440
  H      -1.558005     -3.097935      9.889900
  H      -3.343273     -4.830029      9.902593
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.022084658378
  N      -2.717691     -3.713055      2.579784
  C      -2.180145     -4.645746      1.568577
  C      -2.137184     -6.063162      2.135998
  N      -3.399732     -6.362271      2.885973
  C      -4.518597     -6.713415      1.961925
  C      -5.846681     -6.466081      2.660528
  N      -5.735715     -5.224412      3.439377
  Mo     -3.951392     -4.482087      3.913123
  N      -2.969153     -5.436969      5.328480
  C      -2.442748     -6.791979      5.103389
  C      -3.196320     -7.404955      3.938377
  H      -2.571860     -7.424487      5.994487
  H      -1.356747     -6.734587      4.901513
  H      -4.192524     -7.711375      4.281917
  H      -2.674262     -8.282404      3.522202
  H      -6.640066     -6.397129      1.899726
  H      -6.120082     -7.303966      3.328662
  H      -4.441341     -6.046310      1.092580
  H      -4.416613     -7.754611      1.613592
  H      -1.171191     -4.363299      1.239751
  H      -2.825106     -4.595852      0.674805
  H      -1.306574     -6.141423      2.849402
  H      -1.981280     -6.808567      1.338540
  C      -2.150174     -2.452237      2.761433
  C      -0.786624     -2.231356      2.531162
  C      -0.214712     -0.961019      2.632504
  C       1.241891     -0.766047      2.612460
  O       1.802153      0.274175      2.284780
  C       2.066528     -1.945165      3.190755
  O       1.641130     -2.863242      3.838460
  Cl      3.827366     -1.742247      2.904762
  C      -1.048360      0.170869      2.823761
  C      -2.368566     -0.018612      3.145811
  C      -2.930665     -1.326817      3.240007
  C      -4.145509     -1.509547      3.932502
  O      -4.608692     -2.593097      4.406513
  F      -4.874541     -0.414364      4.234973
  C      -6.923531     -4.619898      3.885301
  C      -7.185635     -4.633515      5.264900
  C      -8.335100     -4.043523      5.801996
  C      -8.644104     -4.088286      7.250706
  O      -9.765744     -3.946232      7.712888
  C      -7.440842     -4.250281      8.225590
  O      -6.345232     -3.800424      8.041647
  Cl     -7.919549     -4.990730      9.775302
  C      -9.278293     -3.446721      4.941884
  C      -9.032147     -3.409905      3.582980
  C      -7.857775     -3.965846      3.029193
  C      -7.706703     -3.769043      1.577715
  O      -8.555253     -3.444100      0.793191
  F      -6.418003     -3.957682      1.110544
  C      -2.652138     -4.834839      6.563140
  C      -1.677013     -3.824571      6.586116
  C      -1.291684     -3.220657      7.790029
  C      -0.196837     -2.223172      7.874630
  O       0.455068     -2.032313      8.890719
  C       0.086344     -1.387422      6.610166
  O      -0.721128     -1.144453      5.760534
  Cl      1.746017     -0.716230      6.573609
  C      -1.891988     -3.629886      8.998110
  C      -2.875244     -4.605437      8.987017
  C      -3.271110     -5.224769      7.783837
  C      -4.370126     -6.203746      7.787596
  O      -4.972828     -6.683841      6.858356
  F      -4.752144     -6.552160      9.068957
  H      -0.152804     -3.085554      2.306305
  H      -0.602292      1.164852      2.822415
  H      -2.993303      0.831047      3.419401
  H      -6.463242     -5.143998      5.900715
  H     -10.181442     -3.005615      5.362833
  H      -9.733368     -2.919509      2.907232
  H      -1.192084     -3.557128      5.643318
  H      -1.582583     -3.157412      9.929676
  H      -3.372509     -4.887051      9.912982
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.023053618432
  N      -2.733920     -3.707233      2.600326
  C      -2.199288     -4.636876      1.585116
  C      -2.156409     -6.054577      2.149532
  N      -3.420105     -6.357370      2.896065
  C      -4.532917     -6.713555      1.968213
  C      -5.861522     -6.464328      2.659742
  N      -5.746183     -5.221929      3.434494
  Mo     -3.973234     -4.467513      3.940513
  N      -2.973981     -5.431204      5.341605
  C      -2.447045     -6.784702      5.108648
  C      -3.208677     -7.398480      3.944384
  H      -2.575364     -7.419544      5.999113
  H      -1.361195     -6.728423      4.904391
  H      -4.201480     -7.712569      4.291171
  H      -2.683533     -8.271805      3.523180
  H      -6.654261     -6.393403      1.898124
  H      -6.138718     -7.298203      3.331106
  H      -4.452778     -6.049622      1.096974
  H      -4.429175     -7.756145      1.624899
  H      -1.191261     -4.352689      1.255359
  H      -2.846109     -4.585725      0.692443
  H      -1.326912     -6.132154      2.864517
  H      -1.998258     -6.798992      1.351437
  C      -2.163304     -2.446736      2.788097
  C      -0.799337     -2.226525      2.557082
  C      -0.222629     -0.957864      2.659683
  C       1.232246     -0.758578      2.625131
  O       1.783018      0.292784      2.319864
  C       2.082828     -1.946655      3.150879
  O       1.682514     -2.902327      3.756650
  Cl      3.827631     -1.744030      2.778951
  C      -1.053823      0.174279      2.861517
  C      -2.373967     -0.013304      3.183323
  C      -2.940661     -1.320016      3.272131
  C      -4.151152     -1.503345      3.969276
  O      -4.606321     -2.590823      4.446724
  F      -4.880219     -0.410407      4.281611
  C      -6.935716     -4.614945      3.868119
  C      -7.211509     -4.615509      5.245945
  C      -8.367005     -4.024130      5.764085
  C      -8.684802     -4.054545      7.209452
  O      -9.800905     -3.884285      7.667677
  C      -7.486368     -4.214437      8.192793
  O      -6.374974     -3.821065      7.984506
  Cl     -7.939321     -5.060367      9.693729
  C      -9.306123     -3.440222      4.890129
  C      -9.051673     -3.423215      3.532657
  C      -7.868789     -3.979735      2.996501
  C      -7.707940     -3.812114      1.542751
  O      -8.551948     -3.509167      0.745337
  F      -6.414086     -3.999128      1.092195
  C      -2.636562     -4.833916      6.575341
  C      -1.655423     -3.828399      6.587110
  C      -1.256597     -3.222399      7.786885
  C      -0.148339     -2.241666      7.868339
  O       0.479629     -2.032459      8.894942
  C       0.142896     -1.398698      6.608953
  O      -0.659828     -1.138422      5.761137
  Cl      1.792201     -0.705316      6.607784
  C      -1.851894     -3.621655      9.000046
  C      -2.831479     -4.598460      9.002713
  C      -3.236014     -5.224859      7.807173
  C      -4.317441     -6.221196      7.839677
  O      -4.922061     -6.729947      6.928850
  F      -4.653540     -6.577345      9.130126
  H      -0.168308     -3.080653      2.326083
  H      -0.605950      1.167460      2.861626
  H      -2.996917      0.837058      3.459372
  H      -6.494416     -5.118830      5.893656
  H     -10.214885     -2.999288      5.298711
  H      -9.751579     -2.949549      2.844268
  H      -1.180053     -3.564112      5.639147
  H      -1.531099     -3.148542      9.927513
  H      -3.313811     -4.882247      9.936522
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.023933248136
  N      -2.738918     -3.704344      2.623060
  C      -2.210004     -4.628960      1.603900
  C      -2.159571     -6.045126      2.164638
  N      -3.420940     -6.354148      2.907692
  C      -4.529074     -6.710559      1.977755
  C      -5.858352     -6.461530      2.663921
  N      -5.744099     -5.219387      3.435829
  Mo     -3.974549     -4.470004      3.962702
  N      -2.974010     -5.437340      5.355269
  C      -2.445921     -6.787468      5.117859
  C      -3.207150     -7.396804      3.950992
  H      -2.577274     -7.426998      6.004974
  H      -1.359334     -6.733439      4.917162
  H      -4.199174     -7.715859      4.295597
  H      -2.680117     -8.267009      3.525421
  H      -6.648946     -6.392732      1.899749
  H      -6.137237     -7.293713      3.336526
  H      -4.445330     -6.048381      1.105623
  H      -4.424099     -7.753507      1.635931
  H      -1.204691     -4.342306      1.267925
  H      -2.861656     -4.578207      0.714686
  H      -1.330617     -6.121006      2.880430
  H      -1.997449     -6.787738      1.365597
  C      -2.170303     -2.447217      2.810811
  C      -0.809983     -2.220474      2.561392
  C      -0.237479     -0.950586      2.654460
  C       1.214605     -0.738733      2.582867
  O       1.746275      0.322284      2.281914
  C       2.097278     -1.932229      3.040609
  O       1.742045     -2.888351      3.671454
  Cl      3.828540     -1.674493      2.643084
  C      -1.071032      0.177340      2.873121
  C      -2.385485     -0.016809      3.214056
  C      -2.945885     -1.326006      3.307371
  C      -4.146013     -1.517475      4.021484
  O      -4.589516     -2.609001      4.501590
  F      -4.876072     -0.428750      4.347710
  C      -6.937890     -4.611509      3.857681
  C      -7.223195     -4.602412      5.233194
  C      -8.381086     -4.008759      5.737920
  C      -8.707787     -4.035260      7.180962
  O      -9.820007     -3.842851      7.635440
  C      -7.519201     -4.237798      8.167252
  O      -6.413760     -3.811412      8.000870
  Cl     -8.010537     -5.066124      9.663203
  C      -9.314762     -3.429482      4.854589
  C      -9.052837     -3.424784      3.498313
  C      -7.866443     -3.986500      2.975310
  C      -7.695239     -3.835768      1.520120
  O      -8.532148     -3.543135      0.712805
  F      -6.395059     -4.013361      1.086373
  C      -2.634329     -4.838714      6.587414
  C      -1.649152     -3.836731      6.598832
  C      -1.244967     -3.233301      7.798945
  C      -0.124467     -2.263643      7.882586
  O       0.490644     -2.047209      8.911178
  C       0.187671     -1.427902      6.623230
  O      -0.599087     -1.160606      5.761981
  Cl      1.852683     -0.778194      6.623141
  C      -1.844358     -3.626365      9.011000
  C      -2.826526     -4.598469      9.014985
  C      -3.230811     -5.227311      7.821448
  C      -4.306050     -6.227586      7.860362
  O      -4.929859     -6.721686      6.957837
  F      -4.642329     -6.570199      9.152482
  H      -0.178486     -3.070869      2.319262
  H      -0.628088      1.172378      2.867288
  H      -3.008035      0.830038      3.500801
  H      -6.510522     -5.101535      5.889173
  H     -10.225997     -2.986308      5.254345
  H      -9.748411     -2.958212      2.801244
  H      -1.176970     -3.573813      5.649843
  H      -1.521131     -3.153784      9.937840
  H      -3.308064     -4.880652      9.949715
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.024789554403
  N      -2.724053     -3.706157      2.651216
  C      -2.193237     -4.619749      1.626012
  C      -2.136315     -6.036250      2.178356
  N      -3.397100     -6.356387      2.913165
  C      -4.501168     -6.710860      1.977160
  C      -5.836307     -6.471212      2.659939
  N      -5.731125     -5.232147      3.434265
  Mo     -3.966505     -4.491555      3.971909
  N      -2.980633     -5.463431      5.366844
  C      -2.445561     -6.809049      5.129106
  C      -3.187509     -7.408250      3.948749
  H      -2.586939     -7.454443      6.009921
  H      -1.356709     -6.750285      4.943285
  H      -4.181742     -7.734332      4.280163
  H      -2.652577     -8.271819      3.519762
  H      -6.626561     -6.406811      1.895869
  H      -6.108353     -7.306367      3.331275
  H      -4.416816     -6.044226      1.108558
  H      -4.388489     -7.752243      1.633900
  H      -1.189735     -4.327540      1.290361
  H      -2.848260     -4.565922      0.739472
  H      -1.310365     -6.112200      2.897564
  H      -1.969025     -6.773348      1.375557
  C      -2.168883     -2.442965      2.828425
  C      -0.812396     -2.205849      2.567303
  C      -0.251685     -0.929889      2.644405
  C       1.197648     -0.704709      2.541611
  O       1.710372      0.365701      2.239276
  C       2.096523     -1.892412      2.969135
  O       1.760708     -2.854433      3.603315
  Cl      3.808670     -1.642776      2.496856
  C      -1.093664      0.191250      2.860673
  C      -2.406006     -0.012776      3.204195
  C      -2.951682     -1.326094      3.310576
  C      -4.160255     -1.522722      4.010009
  O      -4.613008     -2.609322      4.480350
  F      -4.901906     -0.434535      4.306660
  C      -6.922536     -4.612095      3.856470
  C      -7.188442     -4.579135      5.234291
  C      -8.332145     -3.965446      5.748964
  C      -8.637534     -3.963810      7.198440
  O      -9.738919     -3.725920      7.662995
  C      -7.451479     -4.201898      8.167304
  O      -6.340274     -3.780852      8.014698
  Cl     -7.951257     -5.046691      9.653973
  C      -9.271699     -3.394294      4.868014
  C      -9.028370     -3.414404      3.507728
  C      -7.855380     -3.993487      2.976486
  C      -7.700743     -3.857256      1.517380
  O      -8.542285     -3.569040      0.715231
  F      -6.404513     -4.042157      1.072228
  C      -2.661801     -4.865769      6.602956
  C      -1.679184     -3.864531      6.627297
  C      -1.287178     -3.263050      7.831177
  C      -0.170303     -2.284868      7.913810
  O       0.460621     -2.073707      8.932712
  C       0.148239     -1.467710      6.642664
  O      -0.642735     -1.191244      5.786469
  Cl      1.827371     -0.865549      6.608772
  C      -1.898703     -3.658883      9.035705
  C      -2.885116     -4.627527      9.026581
  C      -3.279138     -5.253070      7.827127
  C      -4.368053     -6.240204      7.846496
  O      -4.982966     -6.724110      6.933265
  F      -4.701561     -6.612142      9.129262
  H      -0.173352     -3.051672      2.327499
  H      -0.660567      1.190350      2.845064
  H      -3.035805      0.830185      3.485657
  H      -6.472376     -5.075908      5.888489
  H     -10.172854     -2.935349      5.273141
  H      -9.729007     -2.951273      2.812825
  H      -1.193906     -3.600790      5.685413
  H      -1.584783     -3.188787      9.967299
  H      -3.378744     -4.908692      9.955044
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.025641069433
  N      -2.721833     -3.707689      2.664086
  C      -2.189049     -4.623655      1.637178
  C      -2.126527     -6.041687      2.192195
  N      -3.391959     -6.365238      2.924039
  C      -4.493167     -6.720114      1.980830
  C      -5.831235     -6.473253      2.656657
  N      -5.726471     -5.229376      3.426657
  Mo     -3.961361     -4.499994      3.986006
  N      -2.984568     -5.479342      5.385834
  C      -2.453661     -6.828995      5.148830
  C      -3.187582     -7.422918      3.959293
  H      -2.604709     -7.475498      6.027590
  H      -1.363098     -6.773384      4.972326
  H      -4.184319     -7.749422      4.283126
  H      -2.651043     -8.285851      3.530895
  H      -6.618696     -6.411167      1.889734
  H      -6.106981     -7.304996      3.331203
  H      -4.403368     -6.056303      1.110722
  H      -4.382443     -7.763156      1.641404
  H      -1.188264     -4.328453      1.296371
  H      -2.848247     -4.573173      0.753420
  H      -1.302670     -6.112139      2.914563
  H      -1.952621     -6.779483      1.391099
  C      -2.167951     -2.439500      2.841673
  C      -0.816116     -2.190773      2.561515
  C      -0.263431     -0.909151      2.634955
  C       1.179916     -0.667580      2.497501
  O       1.672373      0.417762      2.207939
  C       2.107220     -1.848921      2.880988
  O       1.804618     -2.820845      3.516092
  Cl      3.795569     -1.587205      2.329486
  C      -1.110434      0.204153      2.875033
  C      -2.414950     -0.010769      3.239961
  C      -2.952543     -1.328153      3.343746
  C      -4.151739     -1.531195      4.058900
  O      -4.592957     -2.620218      4.537234
  F      -4.888794     -0.444780      4.376692
  C      -6.913452     -4.601430      3.842824
  C      -7.177784     -4.555422      5.221611
  C      -8.321984     -3.936422      5.732474
  C      -8.627789     -3.926858      7.180936
  O      -9.721706     -3.652960      7.647245
  C      -7.453496     -4.205489      8.153702
  O      -6.337304     -3.794085      8.021212
  Cl     -7.968551     -5.115703      9.599350
  C      -9.261676     -3.370143      4.846684
  C      -9.020794     -3.404060      3.487018
  C      -7.848408     -3.989636      2.957716
  C      -7.696483     -3.863454      1.499020
  O      -8.545135     -3.596659      0.694066
  F      -6.397982     -4.041727      1.051967
  C      -2.666087     -4.880440      6.622594
  C      -1.682136     -3.880634      6.645359
  C      -1.298246     -3.268584      7.845613
  C      -0.176625     -2.300712      7.924761
  O       0.451786     -2.083979      8.947439
  C       0.162409     -1.510920      6.639446
  O      -0.630959     -1.210838      5.795745
  Cl      1.861675     -0.966682      6.587758
  C      -1.920019     -3.649113      9.050074
  C      -2.910003     -4.616790      9.041442
  C      -3.293185     -5.255740      7.844470
  C      -4.378439     -6.249076      7.865606
  O      -4.974484     -6.755826      6.952724
  F      -4.715679     -6.613609      9.150723
  H      -0.174781     -3.030702      2.307997
  H      -0.685005      1.206925      2.857230
  H      -3.045792      0.826923      3.535786
  H      -6.461316     -5.047385      5.879643
  H     -10.161987     -2.906233      5.248978
  H      -9.722480     -2.946521      2.789015
  H      -1.194472     -3.623568      5.702684
  H      -1.613692     -3.169371      9.979435
  H      -3.412974     -4.887509      9.968001
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.026400410604
  N      -2.720863     -3.706295      2.692192
  C      -2.188203     -4.616577      1.660295
  C      -2.120115     -6.034843      2.211740
  N      -3.387151     -6.366180      2.935524
  C      -4.482753     -6.717506      1.982767
  C      -5.825858     -6.475753      2.648881
  N      -5.726463     -5.235302      3.423947
  Mo     -3.968422     -4.509410      4.007017
  N      -2.993915     -5.494991      5.404521
  C      -2.456533     -6.840785      5.161604
  C      -3.183922     -7.429475      3.964208
  H      -2.611907     -7.492955      6.035791
  H      -1.364772     -6.782524      4.991559
  H      -4.180807     -7.763567      4.280081
  H      -2.641568     -8.286537      3.531419
  H      -6.608703     -6.414333      1.877295
  H      -6.102211     -7.309950      3.320303
  H      -4.387269     -6.049538      1.116796
  H      -4.368426     -7.758973      1.639750
  H      -1.188323     -4.319319      1.318605
  H      -2.848603     -4.565040      0.777478
  H      -1.299538     -6.103255      2.938325
  H      -1.939200     -6.769855      1.409414
  C      -2.175640     -2.432717      2.858243
  C      -0.827624     -2.177159      2.561974
  C      -0.276757     -0.894751      2.634277
  C       1.162252     -0.645906      2.467434
  O       1.641741      0.447671      2.184320
  C       2.107263     -1.832670      2.777853
  O       1.842053     -2.813011      3.416543
  Cl      3.766231     -1.554664      2.149951
  C      -1.123059      0.215020      2.894765
  C      -2.423568     -0.005272      3.269817
  C      -2.958369     -1.324221      3.367471
  C      -4.159327     -1.533709      4.076819
  O      -4.605382     -2.625136      4.542054
  F      -4.899391     -0.448370      4.395044
  C      -6.912608     -4.600550      3.830548
  C      -7.173606     -4.531964      5.209557
  C      -8.312508     -3.897700      5.712414
  C      -8.613692     -3.862776      7.160935
  O      -9.689463     -3.529155      7.628779
  C      -7.457224     -4.192742      8.134056
  O      -6.326946     -3.820357      8.012025
  Cl     -8.000612     -5.146752      9.541327
  C      -9.251153     -3.338732      4.820357
  C      -9.016179     -3.399876      3.460624
  C      -7.847816     -4.000857      2.938734
  C      -7.694551     -3.894525      1.478127
  O      -8.541122     -3.637844      0.667996
  F      -6.393739     -4.076377      1.038953
  C      -2.673159     -4.896594      6.642596
  C      -1.689343     -3.895439      6.664467
  C      -1.303277     -3.283645      7.865037
  C      -0.176909     -2.322340      7.943265
  O       0.443810     -2.097875      8.968220
  C       0.160779     -1.526559      6.660150
  O      -0.635208     -1.210161      5.825849
  Cl      1.869688     -1.025200      6.585840
  C      -1.924889     -3.661488      9.069465
  C      -2.912352     -4.630645      9.062677
  C      -3.293693     -5.274521      7.868054
  C      -4.363128     -6.283474      7.900798
  O      -4.957842     -6.806589      6.998144
  F      -4.701830     -6.625166      9.192073
  H      -0.184772     -3.012991      2.300021
  H      -0.699962      1.218818      2.879782
  H      -3.053163      0.829063      3.577760
  H      -6.460185     -5.020006      5.873839
  H     -10.146692     -2.861570      5.217569
  H      -9.717646     -2.951355      2.756873
  H      -1.202713     -3.636723      5.721665
  H      -1.617528     -3.181498      9.998487
  H      -3.411795     -4.902876      9.990981
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.027121464961
  N      -2.721814     -3.703556      2.718604
  C      -2.189966     -4.610767      1.684075
  C      -2.113826     -6.028968      2.234241
  N      -3.380883     -6.367194      2.951524
  C      -4.470773     -6.716140      1.992475
  C      -5.815337     -6.473026      2.650046
  N      -5.717752     -5.232313      3.424205
  Mo     -3.964542     -4.515843      4.032530
  N      -2.993232     -5.508087      5.424565
  C      -2.453368     -6.850632      5.176725
  C      -3.178152     -7.434349      3.973522
  H      -2.612510     -7.507215      6.046735
  H      -1.361029     -6.791450      5.010988
  H      -4.174825     -7.774124      4.284012
  H      -2.632024     -8.287149      3.537384
  H      -6.593410     -6.412402      1.874039
  H      -6.096019     -7.305932      3.321220
  H      -4.369429     -6.047376      1.128171
  H      -4.356721     -7.757231      1.648553
  H      -1.192438     -4.311025      1.338525
  H      -2.852938     -4.560886      0.803356
  H      -1.295221     -6.093044      2.963481
  H      -1.925104     -6.761532      1.431476
  C      -2.182338     -2.429627      2.882468
  C      -0.843027     -2.161503      2.559385
  C      -0.299831     -0.876439      2.628100
  C       1.130525     -0.614848      2.421279
  O       1.596249      0.490110      2.162330
  C       2.092974     -1.805037      2.653817
  O       1.860400     -2.805455      3.272486
  Cl      3.712509     -1.512854      1.935053
  C      -1.146276      0.224752      2.923647
  C      -2.436248     -0.007976      3.324990
  C      -2.963094     -1.330756      3.417071
  C      -4.150131     -1.552862      4.145863
  O      -4.581678     -2.651681      4.608483
  F      -4.886151     -0.473834      4.497655
  C      -6.905531     -4.596256      3.817042
  C      -7.176368     -4.515515      5.194220
  C      -8.320489     -3.880028      5.682207
  C      -8.631836     -3.832871      7.127145
  O      -9.700044     -3.469393      7.588738
  C      -7.493488     -4.188480      8.113020
  O      -6.365856     -3.798843      8.029604
  Cl     -8.066514     -5.171813      9.486789
  C      -9.255046     -3.330034      4.779498
  C      -9.010820     -3.404066      3.422740
  C      -7.838217     -4.008532      2.914492
  C      -7.677227     -3.918630      1.454096
  O      -8.520220     -3.678290      0.635749
  F      -6.370424     -4.085317      1.027759
  C      -2.670857     -4.906170      6.660101
  C      -1.675109     -3.915977      6.679606
  C      -1.288451     -3.300085      7.877586
  C      -0.148321     -2.357096      7.953935
  O       0.456374     -2.117403      8.984007
  C       0.214520     -1.582381      6.664991
  O      -0.573963     -1.239415      5.833856
  Cl      1.933864     -1.121543      6.597798
  C      -1.921323     -3.660791      9.081639
  C      -2.917601     -4.620402      9.076922
  C      -3.299309     -5.268824      7.885138
  C      -4.379956     -6.265688      7.916987
  O      -4.975217     -6.786535      7.013225
  F      -4.724682     -6.602516      9.209129
  H      -0.198695     -2.989036      2.276994
  H      -0.730194      1.231183      2.908766
  H      -3.064492      0.818959      3.654104
  H      -6.467785     -4.997287      5.867829
  H     -10.153847     -2.851222      5.166360
  H      -9.709406     -2.965729      2.709983
  H      -1.182836     -3.667825      5.736833
  H      -1.615073     -3.176148     10.008176
  H      -3.426264     -4.878643     10.003979
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.027793875144
  N      -2.712834     -3.702848      2.744164
  C      -2.181695     -4.605945      1.705143
  C      -2.102182     -6.025030      2.250854
  N      -3.369934     -6.369943      2.962671
  C      -4.455625     -6.716711      1.997105
  C      -5.803870     -6.475653      2.648470
  N      -5.711829     -5.234939      3.424637
  Mo     -3.961661     -4.527438      4.050209
  N      -2.999632     -5.526395      5.443421
  C      -2.454174     -6.865715      5.191207
  C      -3.169158     -7.442980      3.979764
  H      -2.618625     -7.528068      6.055874
  H      -1.360905     -6.804182      5.033062
  H      -4.166365     -7.788730      4.281772
  H      -2.617544     -8.291179      3.541305
  H      -6.577966     -6.417810      1.868679
  H      -6.085282     -7.308950      3.318750
  H      -4.349649     -6.045956      1.135017
  H      -4.339106     -7.756851      1.651222
  H      -1.184474     -4.306575      1.358981
  H      -2.844968     -4.553460      0.824946
  H      -1.286081     -6.087887      2.982831
  H      -1.907624     -6.754402      1.446582
  C      -2.181371     -2.424668      2.897136
  C      -0.849673     -2.145960      2.549313
  C      -0.312332     -0.858088      2.611677
  C       1.110167     -0.584736      2.365075
  O       1.560984      0.529664      2.118617
  C       2.088457     -1.769337      2.547856
  O       1.894771     -2.769387      3.180778
  Cl      3.672418     -1.462899      1.758771
  C      -1.157746      0.236666      2.933033
  C      -2.439257     -0.005600      3.354427
  C      -2.959401     -1.331070      3.443959
  C      -4.144496     -1.560009      4.174092
  O      -4.579666     -2.662444      4.622800
  F      -4.879774     -0.483068      4.534788
  C      -6.898635     -4.592775      3.808908
  C      -7.166431     -4.494413      5.186163
  C      -8.306651     -3.848945      5.669218
  C      -8.612755     -3.778776      7.114330
  O      -9.665645     -3.371398      7.576528
  C      -7.494332     -4.181335      8.101915
  O      -6.361250     -3.801062      8.050295
  Cl     -8.105848     -5.184730      9.444586
  C      -9.242845     -3.307968      4.762614
  C      -9.004038     -3.402589      3.406111
  C      -7.833199     -4.014486      2.902518
  C      -7.673959     -3.937539      1.440814
  O      -8.518538     -3.712994      0.619762
  F      -6.365583     -4.098830      1.016477
  C      -2.680952     -4.925493      6.680402
  C      -1.685259     -3.935373      6.702256
  C      -1.304389     -3.315422      7.899731
  C      -0.160322     -2.377266      7.974123
  O       0.444078     -2.131948      9.002572
  C       0.216054     -1.619863      6.678398
  O      -0.569971     -1.248040      5.856967
  Cl      1.949097     -1.223321      6.587652
  C      -1.943635     -3.672141      9.101645
  C      -2.940588     -4.630928      9.094564
  C      -3.316021     -5.283735      7.903245
  C      -4.395084     -6.282357      7.930708
  O      -4.977225     -6.814390      7.024930
  F      -4.751335     -6.612060      9.222434
  H      -0.204459     -2.966926      2.251246
  H      -0.747344      1.245341      2.916524
  H      -3.066526      0.816039      3.698056
  H      -6.458182     -4.970358      5.864314
  H     -10.138387     -2.820744      5.146292
  H      -9.704090     -2.972918      2.689595
  H      -1.188953     -3.688521      5.761295
  H      -1.642184     -3.184692     10.028311
  H      -3.454640     -4.885350     10.019633
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.028316984039
  N      -2.700042     -3.701578      2.770099
  C      -2.165777     -4.602740      1.729099
  C      -2.085219     -6.023776      2.270995
  N      -3.355716     -6.374742      2.976145
  C      -4.437458     -6.718053      2.003966
  C      -5.788865     -6.475165      2.650106
  N      -5.700531     -5.233000      3.426426
  Mo     -3.951164     -4.538315      4.068311
  N      -3.002537     -5.546073      5.464129
  C      -2.454296     -6.884142      5.209215
  C      -3.158824     -7.454633      3.988586
  H      -2.625150     -7.550825      6.069283
  H      -1.360214     -6.820069      5.059394
  H      -4.157360     -7.804017      4.281796
  H      -2.602507     -8.299405      3.549390
  H      -6.559689     -6.417795      1.867406
  H      -6.073527     -7.307158      3.320351
  H      -4.326344     -6.045559      1.143837
  H      -4.320943     -7.757622      1.656688
  H      -1.168479     -4.303412      1.384520
  H      -2.828107     -4.547866      0.848443
  H      -1.272576     -6.084720      3.006837
  H      -1.883403     -6.749872      1.465679
  C      -2.176694     -2.418676      2.918407
  C      -0.855889     -2.124044      2.544038
  C      -0.330580     -0.830362      2.599152
  C       1.081968     -0.542803      2.314876
  O       1.519088      0.577838      2.069832
  C       2.069668     -1.727061      2.432849
  O       1.913594     -2.728611      3.074257
  Cl      3.609380     -1.411450      1.562597
  C      -1.178498      0.254314      2.945297
  C      -2.449241     -0.002756      3.389011
  C      -2.955643     -1.333293      3.481056
  C      -4.132074     -1.570838      4.222249
  O      -4.562684     -2.678419      4.662172
  F      -4.864795     -0.499175      4.602351
  C      -6.886031     -4.585427      3.801818
  C      -7.155585     -4.473289      5.177992
  C      -8.295436     -3.822542      5.654741
  C      -8.597777     -3.733196      7.098842
  O      -9.636706     -3.287870      7.561252
  C      -7.492925     -4.162199      8.089875
  O      -6.355823     -3.789844      8.056130
  Cl     -8.119255     -5.214153      9.389434
  C      -9.231629     -3.290696      4.742452
  C      -8.992836     -3.400544      3.387281
  C      -7.821180     -4.016222      2.889499
  C      -7.662128     -3.952642      1.427954
  O      -8.507954     -3.743465      0.603843
  F      -6.351326     -4.103502      1.004892
  C      -2.691012     -4.944687      6.701689
  C      -1.692112     -3.958919      6.725794
  C      -1.319037     -3.332479      7.921142
  C      -0.171754     -2.400294      7.990786
  O       0.435745     -2.147964      9.017003
  C       0.219363     -1.671038      6.683513
  O      -0.563951     -1.293455      5.861614
  Cl      1.971314     -1.386483      6.540523
  C      -1.969651     -3.678488      9.120780
  C      -2.972480     -4.632385      9.110498
  C      -3.339978     -5.291745      7.919755
  C      -4.423196     -6.287058      7.940512
  O      -4.992613     -6.826623      7.031332
  F      -4.809911     -6.592821      9.230116
  H      -0.207597     -2.935646      2.227206
  H      -0.778387      1.267158      2.924758
  H      -3.078644      0.811239      3.746684
  H      -6.447471     -4.941527      5.862057
  H     -10.126815     -2.798863      5.121435
  H      -9.693600     -2.979636      2.665930
  H      -1.187845     -3.718953      5.787039
  H      -1.674314     -3.186208     10.046897
  H      -3.496463     -4.878553     10.032212
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.028882213966
  N      -2.684082     -3.697532      2.798152
  C      -2.147809     -4.595657      1.754740
  C      -2.070928     -6.019304      2.289949
  N      -3.342858     -6.376066      2.987541
  C      -4.420347     -6.711686      2.007919
  C      -5.775376     -6.472100      2.648129
  N      -5.694171     -5.232786      3.431959
  Mo     -3.946567     -4.545850      4.085071
  N      -3.010839     -5.563326      5.483461
  C      -2.454823     -6.897421      5.222619
  C      -3.149134     -7.462437      3.993535
  H      -2.628273     -7.569883      6.077457
  H      -1.360515     -6.826247      5.078473
  H      -4.148218     -7.817451      4.277817
  H      -2.586056     -8.302078      3.553179
  H      -6.541523     -6.412096      1.861338
  H      -6.063340     -7.306127      3.313904
  H      -4.303407     -6.032460      1.153766
  H      -4.302837     -7.748554      1.653506
  H      -1.147296     -4.301015      1.417192
  H      -2.804883     -4.533576      0.870724
  H      -1.261412     -6.081607      3.029107
  H      -1.863739     -6.740391      1.481715
  C      -2.170299     -2.409240      2.931792
  C      -0.861229     -2.101749      2.529337
  C      -0.342239     -0.805104      2.581700
  C       1.061744     -0.511087      2.263335
  O       1.492031      0.611243      2.014516
  C       2.050003     -1.697915      2.325700
  O       1.927912     -2.695360      2.981358
  Cl      3.536894     -1.392079      1.364257
  C      -1.186181      0.272312      2.955926
  C      -2.446664      0.003936      3.420618
  C      -2.944777     -1.329636      3.510114
  C      -4.117105     -1.572996      4.254046
  O      -4.555485     -2.687049      4.667546
  F      -4.846311     -0.506743      4.653539
  C      -6.881890     -4.585832      3.797144
  C      -7.156339     -4.461559      5.171651
  C      -8.297021     -3.807651      5.640152
  C      -8.593733     -3.692308      7.082628
  O      -9.614743     -3.205046      7.543873
  C      -7.502489     -4.143884      8.078504
  O      -6.363635     -3.773301      8.064338
  Cl     -8.154515     -5.198757      9.362955
  C      -9.234546     -3.288550      4.722129
  C      -8.994258     -3.413959      3.368559
  C      -7.818663     -4.028484      2.879132
  C      -7.655214     -3.975069      1.417996
  O      -8.499042     -3.780240      0.588959
  F      -6.341192     -4.114481      1.001067
  C      -2.701857     -4.963276      6.721596
  C      -1.695845     -3.985308      6.747227
  C      -1.322871     -3.358335      7.942122
  C      -0.170495     -2.434994      8.007486
  O       0.434556     -2.170613      9.033826
  C       0.226717     -1.721672      6.695370
  O      -0.560127     -1.289320      5.903578
  Cl      1.983851     -1.478531      6.534966
  C      -1.980073     -3.697747      9.140833
  C      -2.989875     -4.643968      9.128686
  C      -3.358997     -5.302338      7.937806
  C      -4.451042     -6.287711      7.953408
  O      -5.005958     -6.839639      7.042141
  F      -4.857920     -6.578521      9.241484
  H      -0.212317     -2.904129      2.190480
  H      -0.791485      1.287374      2.935873
  H      -3.074344      0.811137      3.796211
  H      -6.448538     -4.920011      5.862874
  H     -10.130895     -2.794355      5.095496
  H      -9.696443     -3.005274      2.641399
  H      -1.183953     -3.751774      5.810728
  H      -1.683944     -3.206598     10.067380
  H      -3.518855     -4.885048     10.049030
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.029335923057
  N      -2.679579     -3.699989      2.813128
  C      -2.144664     -4.601875      1.772288
  C      -2.070424     -6.024539      2.308582
  N      -3.346013     -6.380969      2.999905
  C      -4.421566     -6.714638      2.017541
  C      -5.776726     -6.471082      2.654280
  N      -5.694643     -5.228746      3.433564
  Mo     -3.944359     -4.552377      4.098465
  N      -3.016294     -5.573842      5.498291
  C      -2.462498     -6.908049      5.235522
  C      -3.156453     -7.468892      4.004714
  H      -2.639478     -7.583124      6.088277
  H      -1.367118     -6.841187      5.094275
  H      -4.157211     -7.822558      4.285450
  H      -2.594972     -8.308888      3.562944
  H      -6.541285     -6.414313      1.865233
  H      -6.066993     -7.302212      3.323001
  H      -4.300367     -6.038104      1.161970
  H      -4.306495     -7.752512      1.664485
  H      -1.142630     -4.311304      1.434245
  H      -2.799981     -4.540308      0.886641
  H      -1.265168     -6.086708      3.052919
  H      -1.858127     -6.747134      1.502657
  C      -2.168422     -2.409623      2.940641
  C      -0.865664     -2.091939      2.518572
  C      -0.353162     -0.791637      2.564205
  C       1.038575     -0.477877      2.209392
  O       1.448859      0.656404      1.983006
  C       2.055891     -1.642601      2.246592
  O       1.979009     -2.641157      2.905166
  Cl      3.494505     -1.314618      1.220106
  C      -1.196350      0.279001      2.960261
  C      -2.447007      0.001852      3.446102
  C      -2.939253     -1.334186      3.534092
  C      -4.103119     -1.582811      4.290345
  O      -4.537600     -2.699344      4.703260
  F      -4.825316     -0.517999      4.706730
  C      -6.882257     -4.576340      3.787703
  C      -7.162589     -4.436405      5.159632
  C      -8.304847     -3.777220      5.614773
  C      -8.607910     -3.648525      7.054379
  O      -9.619232     -3.137823      7.508751
  C      -7.542356     -4.136879      8.059490
  O      -6.401959     -3.775978      8.080725
  Cl     -8.232151     -5.217156      9.301954
  C      -9.239049     -3.267748      4.686984
  C      -8.995353     -3.410986      3.335921
  C      -7.815053     -4.029374      2.860012
  C      -7.639700     -3.991343      1.399620
  O      -8.478663     -3.816207      0.560660
  F      -6.319487     -4.120655      0.997931
  C      -2.701131     -4.975670      6.736901
  C      -1.695143     -3.997043      6.761388
  C      -1.313927     -3.374520      7.957115
  C      -0.155371     -2.458378      8.022307
  O       0.441557     -2.187014      9.049123
  C       0.246119     -1.742244      6.712512
  O      -0.533672     -1.272641      5.937102
  Cl      2.007592     -1.550650      6.534765
  C      -1.965381     -3.715956      9.157141
  C      -2.975012     -4.661323      9.147495
  C      -3.349939     -5.317451      7.957606
  C      -4.436651     -6.307425      7.981876
  O      -5.000587     -6.857344      7.075869
  F      -4.820040     -6.609815      9.273515
  H      -0.218119     -2.889022      2.166422
  H      -0.808259      1.296578      2.936479
  H      -3.072556      0.804452      3.835241
  H      -6.456609     -4.885502      5.858922
  H     -10.136772     -2.769704      5.051474
  H      -9.694188     -3.012109      2.600822
  H      -1.194191     -3.759459      5.820977
  H      -1.664028     -3.227259     10.083523
  H      -3.499116     -4.904869     10.070167
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -6604.557256561347
  N      -2.664059     -3.696977      2.843620
  C      -2.126132     -4.594680      1.800430
  C      -2.055248     -6.019852      2.330042
  N      -3.333908     -6.381238      3.011816
  C      -4.404107     -6.708889      2.021696
  C      -5.761832     -6.466607      2.652613
  N      -5.683478     -5.226082      3.435871
  Mo     -3.936451     -4.558141      4.118222
  N      -3.021050     -5.590169      5.517331
  C      -2.463852     -6.922171      5.250865
  C      -3.148745     -7.475695      4.010630
  H      -2.646837     -7.601987      6.098436
  H      -1.367651     -6.852860      5.118024
  H      -4.150605     -7.833290      4.282236
  H      -2.582545     -8.311615      3.567296
  H      -6.523220     -6.408094      1.861131
  H      -6.054681     -7.298768      3.318701
  H      -4.277614     -6.028081      1.170385
  H      -4.288628     -7.745260      1.664627
  H      -1.121706     -4.305815      1.468728
  H      -2.777275     -4.527290      0.912120
  H      -1.254452     -6.084464      3.078894
  H      -1.836979     -6.737813      1.521659
  C      -2.161448     -2.403306      2.966356
  C      -0.870772     -2.074087      2.519273
  C      -0.366754     -0.770570      2.558008
  C       1.010495     -0.447670      2.160848
  O       1.414110      0.690673      1.942684
  C       2.023720     -1.615046      2.121738
  O       1.987972     -2.615428      2.781310
  Cl      3.401674     -1.276051      1.018207
  C      -1.205867      0.292223      2.981163
  C      -2.445978      0.004515      3.487499
  C      -2.930379     -1.334432      3.574438
  C      -4.088263     -1.589590      4.337873
  O      -4.521957     -2.710890      4.737706
  F      -4.804979     -0.529803      4.775321
  C      -6.871649     -4.571383      3.781023
  C      -7.156227     -4.421021      5.151074
  C      -8.301965     -3.762835      5.598984
  C      -8.604184     -3.619731      7.036879
  O      -9.604846     -3.084882      7.488484
  C      -7.550295     -4.120266      8.047537
  O      -6.413196     -3.750474      8.093959
  Cl     -8.248615     -5.240354      9.250067
  C      -9.237201     -3.266139      4.665173
  C      -8.989657     -3.419679      3.316135
  C      -7.805423     -4.035453      2.847051
  C      -7.627828     -4.006181      1.387292
  O      -8.467133     -3.851448      0.544811
  F      -6.304741     -4.118761      0.988798
  C      -2.711424     -4.989457      6.755448
  C      -1.700522     -4.016562      6.780622
  C      -1.324448     -3.387528      7.973621
  C      -0.160723     -2.479655      8.034302
  O       0.435749     -2.198279      9.059283
  C       0.266273     -1.801423      6.712672
  O      -0.497394     -1.300945      5.939690
  Cl      2.033627     -1.704819      6.516644
  C      -1.987225     -3.715558      9.171467
  C      -3.002587     -4.655522      9.160759
  C      -3.371554     -5.319247      7.972882
  C      -4.463380     -6.304517      7.993990
  O      -5.018033     -6.861128      7.086405
  F      -4.869421     -6.586309      9.283467
  H      -0.224480     -2.863507      2.147640
  H      -0.824820      1.312284      2.954101
  H      -3.069889      0.801152      3.890905
  H      -6.450687     -4.861883      5.856002
  H     -10.138041     -2.769573      5.024012
  H      -9.689520     -3.031517      2.576021
  H      -1.192208     -3.787329      5.841698
  H      -1.690009     -3.221933     10.096456
  H      -3.534973     -4.889735     10.080973
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.030137597822
  N      -2.648556     -3.693296      2.878398
  C      -2.105912     -4.586156      1.833176
  C      -2.040209     -6.013789      2.355397
  N      -3.323582     -6.380358      3.024303
  C      -4.386565     -6.701146      2.024126
  C      -5.747791     -6.461319      2.647519
  N      -5.674760     -5.223351      3.436085
  Mo     -3.931427     -4.564597      4.138805
  N      -3.030757     -5.607593      5.537485
  C      -2.470384     -6.937633      5.267517
  C      -3.144887     -7.482529      4.016631
  H      -2.660298     -7.622871      6.109147
  H      -1.373243     -6.866346      5.144396
  H      -4.148382     -7.843718      4.277265
  H      -2.573938     -8.314343      3.571742
  H      -6.504872     -6.400741      1.852507
  H      -6.043889     -7.295463      3.309536
  H      -4.253524     -6.015443      1.177853
  H      -4.269811     -7.735653      1.662171
  H      -1.098187     -4.299389      1.510266
  H      -2.750728     -4.511879      0.940834
  H      -1.245918     -6.081472      3.110750
  H      -1.814028     -6.726900      1.545028
  C      -2.153963     -2.396964      2.997940
  C      -0.874811     -2.057692      2.528108
  C      -0.376591     -0.752126      2.563552
  C       0.985651     -0.422329      2.125761
  O       1.387793      0.719580      1.923432
  C       1.986084     -1.593929      2.001302
  O       1.988883     -2.601405      2.651207
  Cl      3.301409     -1.236832      0.828592
  C      -1.208584      0.303238      3.016750
  C      -2.439350      0.006491      3.540951
  C      -2.919703     -1.334351      3.621451
  C      -4.074267     -1.596535      4.387926
  O      -4.510219     -2.721925      4.772533
  F      -4.784181     -0.541569      4.846987
  C      -6.863553     -4.566636      3.771280
  C      -7.152935     -4.406197      5.139249
  C      -8.303405     -3.751204      5.579806
  C      -8.605224     -3.595099      7.015765
  O      -9.595636     -3.038007      7.464696
  C      -7.562631     -4.107089      8.031787
  O      -6.430110     -3.726961      8.104678
  Cl     -8.267714     -5.266658      9.193366
  C      -9.240130     -3.268432      4.639840
  C      -8.987759     -3.430956      3.292965
  C      -7.798626     -4.042399      2.830748
  C      -7.618460     -4.021179      1.371831
  O      -8.458337     -3.889410      0.525915
  F      -6.292496     -4.114106      0.976135
  C      -2.722839     -5.000518      6.772065
  C      -1.708479     -4.031601      6.791669
  C      -1.332704     -3.393654      7.979101
  C      -0.164240     -2.493377      8.029228
  O       0.433819     -2.197880      9.050091
  C       0.286095     -1.860336      6.692912
  O      -0.459189     -1.331742      5.919763
  Cl      2.054730     -1.860835      6.480275
  C      -2.000728     -3.706770      9.178064
  C      -3.020194     -4.643119      9.172541
  C      -3.387587     -5.317465      7.990058
  C      -4.481740     -6.301392      8.015963
  O      -5.033721     -6.862866      7.109646
  F      -4.897829     -6.568440      9.306085
  H      -0.231632     -2.840294      2.136631
  H      -0.832062      1.325027      2.990031
  H      -3.059848      0.797673      3.960043
  H      -6.447188     -4.837754      5.849687
  H     -10.145187     -2.775279      4.992938
  H      -9.689000     -3.054425      2.547807
  H      -1.198401     -3.811294      5.851265
  H      -1.703948     -3.206289     10.099429
  H      -3.555749     -4.867601     10.093337
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.030260369211
  N      -2.624572     -3.686790      2.897542
  C      -2.077701     -4.586106      1.859182
  C      -2.030664     -6.013600      2.381291
  N      -3.320703     -6.374180      3.038340
  C      -4.377820     -6.685230      2.029750
  C      -5.742908     -6.446274      2.644953
  N      -5.677289     -5.211528      3.442259
  Mo     -3.929597     -4.556101      4.144527
  N      -3.050345     -5.605235      5.554275
  C      -2.488520     -6.935405      5.286184
  C      -3.154442     -7.478017      4.031516
  H      -2.682921     -7.621953      6.125988
  H      -1.390793     -6.863824      5.168812
  H      -4.161108     -7.836169      4.284088
  H      -2.582255     -8.311552      3.591291
  H      -6.493844     -6.383148      1.844031
  H      -6.044402     -7.283456      3.300717
  H      -4.235599     -5.994655      1.188660
  H      -4.262486     -7.717725      1.661029
  H      -1.060616     -4.314654      1.553043
  H      -2.706618     -4.504366      0.956287
  H      -1.243997     -6.087613      3.143855
  H      -1.800648     -6.727103      1.572355
  C      -2.135594     -2.385287      2.998363
  C      -0.863562     -2.039399      2.511151
  C      -0.366443     -0.732036      2.543765
  C       0.990086     -0.400469      2.089443
  O       1.396033      0.741225      1.896321
  C       1.989461     -1.571737      1.948536
  O       2.000076     -2.581427      2.593838
  Cl      3.235709     -1.250965      0.692369
  C      -1.191688      0.321234      3.012048
  C      -2.415388      0.020974      3.550284
  C      -2.894565     -1.320625      3.629302
  C      -4.048123     -1.582327      4.395849
  O      -4.498634     -2.708865      4.759233
  F      -4.747671     -0.528451      4.870924
  C      -6.871572     -4.561988      3.768618
  C      -7.171825     -4.399895      5.134162
  C      -8.333446     -3.758704      5.565193
  C      -8.639317     -3.595563      6.999347
  O      -9.632528     -3.042042      7.444521
  C      -7.602013     -4.110470      8.020316
  O      -6.480565     -3.707037      8.122264
  Cl     -8.315065     -5.280235      9.165620
  C      -9.271818     -3.291919      4.619163
  C      -9.008459     -3.454308      3.274237
  C      -7.807753     -4.050170      2.822710
  C      -7.612689     -4.025507      1.365676
  O      -8.445852     -3.907916      0.511006
  F      -6.280087     -4.081584      0.986456
  C      -2.732536     -5.001865      6.787671
  C      -1.716243     -4.034835      6.804177
  C      -1.322162     -3.410138      7.993610
  C      -0.154389     -2.509077      8.032867
  O       0.445675     -2.199070      9.046965
  C       0.268845     -1.859310      6.699177
  O      -0.488335     -1.315308      5.950593
  Cl      2.022283     -1.967522      6.390040
  C      -1.973813     -3.735348      9.198141
  C      -2.995893     -4.668151      9.195852
  C      -3.382435     -5.328373      8.011819
  C      -4.477771     -6.310598      8.040233
  O      -5.034763     -6.862812      7.129681
  F      -4.874022     -6.604857      9.332146
  H      -0.221998     -2.818274      2.111792
  H      -0.815213      1.343240      2.986675
  H      -3.030563      0.809889      3.981692
  H      -6.464539     -4.818467      5.851088
  H     -10.185936     -2.810871      4.965667
  H      -9.709751     -3.090293      2.522991
  H      -1.219475     -3.807234      5.858121
  H      -1.662941     -3.245678     10.120770
  H      -3.519020     -4.901765     10.121661
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.030792007648
  N      -2.615595     -3.694145      2.905777
  C      -2.063706     -4.599353      1.872697
  C      -2.023033     -6.026533      2.398011
  N      -3.319860     -6.384340      3.046125
  C      -4.374300     -6.687467      2.032010
  C      -5.741689     -6.439829      2.641891
  N      -5.670515     -5.205051      3.438221
  Mo     -3.920750     -4.562486      4.150124
  N      -3.056036     -5.620128      5.562684
  C      -2.503651     -6.955685      5.298229
  C      -3.164823     -7.491633      4.037963
  H      -2.709271     -7.640624      6.136775
  H      -1.404484     -6.892180      5.189197
  H      -4.175207     -7.843925      4.284157
  H      -2.595401     -8.327678      3.599002
  H      -6.491190     -6.373507      1.839675
  H      -6.048992     -7.274963      3.297905
  H      -4.224406     -5.996844      1.192266
  H      -4.264426     -7.720844      1.663955
  H      -1.044969     -4.330006      1.570826
  H      -2.689565     -4.519756      0.967637
  H      -1.242563     -6.101255      3.166964
  H      -1.788388     -6.741574      1.591494
  C      -2.129771     -2.388644      3.004174
  C      -0.863451     -2.033774      2.504622
  C      -0.376959     -0.720384      2.524430
  C       0.968904     -0.370837      2.049914
  O       1.351492      0.778273      1.847863
  C       1.987084     -1.521408      1.876233
  O       2.054984     -2.519589      2.534951
  Cl      3.194283     -1.166257      0.591037
  C      -1.209268      0.326909      2.993635
  C      -2.425108      0.019475      3.544938
  C      -2.892153     -1.325417      3.637030
  C      -4.036497     -1.589975      4.416529
  O      -4.480029     -2.714526      4.793432
  F      -4.735437     -0.534936      4.890649
  C      -6.863053     -4.548806      3.764904
  C      -7.160114     -4.378436      5.129417
  C      -8.320788     -3.734324      5.559207
  C      -8.623092     -3.571307      6.994014
  O      -9.610955     -3.009513      7.441405
  C      -7.593327     -4.102530      8.010964
  O      -6.472142     -3.702989      8.128119
  Cl     -8.300774     -5.328954      9.102962
  C      -9.259313     -3.271659      4.611498
  C      -8.999780     -3.443505      3.266925
  C      -7.799160     -4.042417      2.816613
  C      -7.602632     -4.026447      1.360228
  O      -8.435583     -3.921318      0.503438
  F      -6.268181     -4.080334      0.984262
  C      -2.739402     -5.017298      6.797834
  C      -1.720231     -4.054029      6.817836
  C      -1.328774     -3.427641      8.008025
  C      -0.155830     -2.533830      8.051035
  O       0.438497     -2.221200      9.067879
  C       0.276008     -1.887931      6.717523
  O      -0.464517     -1.287969      5.997314
  Cl      2.028809     -2.015651      6.414548
  C      -1.989749     -3.743477      9.209292
  C      -3.016836     -4.670914      9.203103
  C      -3.397316     -5.337043      8.020255
  C      -4.491364     -6.321366      8.056042
  O      -5.049115     -6.879053      7.151508
  F      -4.883793     -6.606700      9.350033
  H      -0.219228     -2.809966      2.106027
  H      -0.842741      1.352605      2.959404
  H      -3.042520      0.806446      3.977478
  H      -6.451791     -4.793239      5.848133
  H     -10.173067     -2.788496      4.956847
  H      -9.702194     -3.083042      2.515046
  H      -1.220484     -3.832447      5.872392
  H      -1.682383     -3.252021     10.132483
  H      -3.546466     -4.899198     10.127105
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.030591865298
  N      -2.587724     -3.682961      2.931731
  C      -2.031411     -4.583517      1.899428
  C      -2.007638     -6.014009      2.413991
  N      -3.308625     -6.369795      3.048138
  C      -4.358298     -6.658483      2.027320
  C      -5.725636     -6.417913      2.636221
  N      -5.659298     -5.192495      3.447372
  Mo     -3.907332     -4.552887      4.158261
  N      -3.064376     -5.623883      5.567408
  C      -2.510012     -6.957305      5.302267
  C      -3.163932     -7.484120      4.032632
  H      -2.721183     -7.646185      6.135440
  H      -1.410246     -6.891818      5.202044
  H      -4.176631     -7.835717      4.269439
  H      -2.593183     -8.318380      3.592534
  H      -6.472799     -6.343774      1.833335
  H      -6.034428     -7.261145      3.280999
  H      -4.205120     -5.956989      1.197354
  H      -4.249793     -7.687286      1.646257
  H      -1.004089     -4.323379      1.617879
  H      -2.641983     -4.490689      0.985165
  H      -1.233149     -6.101122      3.187427
  H      -1.770813     -6.722702      1.602617
  C      -2.110081     -2.378532      3.023120
  C      -0.856741     -2.023993      2.499695
  C      -0.367912     -0.714368      2.517071
  C       0.967089     -0.379369      2.011180
  O       1.378829      0.763361      1.835744
  C       1.943907     -1.555969      1.788108
  O       2.023811     -2.546238      2.458382
  Cl      3.145312     -1.197783      0.499215
  C      -1.182069      0.331689      3.017317
  C      -2.390193      0.023817      3.587428
  C      -2.862973     -1.319537      3.673780
  C      -4.002758     -1.586981      4.461599
  O      -4.454036     -2.714570      4.818115
  F      -4.682545     -0.536374      4.971890
  C      -6.858612     -4.549290      3.774131
  C      -7.162825     -4.389027      5.138009
  C      -8.340207     -3.773325      5.567493
  C      -8.646049     -3.620494      7.002743
  O      -9.648896     -3.086866      7.451963
  C      -7.592194     -4.108486      8.018723
  O      -6.488874     -3.661322      8.137328
  Cl     -8.235612     -5.392709      9.083407
  C      -9.286419     -3.329677      4.618902
  C      -9.014175     -3.483119      3.274816
  C      -7.801324     -4.053077      2.824662
  C      -7.603621     -4.021267      1.368877
  O      -8.437954     -3.937943      0.511453
  F      -6.268625     -4.038145      0.992245
  C      -2.758243     -5.008490      6.796337
  C      -1.737567     -4.047155      6.813759
  C      -1.357532     -3.406220      7.997453
  C      -0.185547     -2.512204      8.031805
  O       0.415150     -2.190546      9.042608
  C       0.294961     -1.944419      6.681077
  O      -0.396835     -1.306329      5.942005
  Cl      2.042663     -2.187292      6.405643
  C      -2.030152     -3.704432      9.196914
  C      -3.057787     -4.632893      9.193285
  C      -3.427574     -5.313851      8.015440
  C      -4.526488     -6.294810      8.048180
  O      -5.082416     -6.846264      7.137098
  F      -4.958105     -6.545238      9.336588
  H      -0.222388     -2.798860      2.080772
  H      -0.812625      1.355910      2.983271
  H      -2.996934      0.809268      4.036253
  H      -6.449320     -4.792408      5.857457
  H     -10.213455     -2.871699      4.962791
  H      -9.721444     -3.133193      2.521922
  H      -1.226676     -3.838724      5.870180
  H      -1.730370     -3.201604     10.115892
  H      -3.596000     -4.849294     10.114735
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.031123099766
  N      -2.592822     -3.687059      2.922867
  C      -2.033679     -4.593832      1.895694
  C      -2.011567     -6.022712      2.416581
  N      -3.315288     -6.373854      3.051096
  C      -4.363920     -6.665129      2.028837
  C      -5.733190     -6.419585      2.633545
  N      -5.665101     -5.191875      3.441775
  Mo     -3.913591     -4.550863      4.154802
  N      -3.068131     -5.618396      5.569573
  C      -2.518704     -6.955057      5.307006
  C      -3.173930     -7.484638      4.040405
  H      -2.732459     -7.640970      6.142454
  H      -1.418572     -6.895036      5.206091
  H      -4.187677     -7.832754      4.278202
  H      -2.605478     -8.322185      3.603289
  H      -6.478216     -6.346490      1.828051
  H      -6.045223     -7.260251      3.280288
  H      -4.207496     -5.967423      1.196202
  H      -4.256029     -7.695595      1.651950
  H      -1.006167     -4.334948      1.614110
  H      -2.642494     -4.505455      0.979893
  H      -1.238512     -6.107642      3.191858
  H      -1.774600     -6.735709      1.608835
  C      -2.112924     -2.380445      3.012373
  C      -0.854136     -2.025106      2.497257
  C      -0.367181     -0.713066      2.511814
  C       0.972085     -0.370249      2.018705
  O       1.368514      0.776121      1.830055
  C       1.971104     -1.532416      1.814718
  O       2.050829     -2.526449      2.478575
  Cl      3.150822     -1.186165      0.502145
  C      -1.190283      0.334078      2.996179
  C      -2.400812      0.026825      3.559876
  C      -2.870187     -1.317278      3.652239
  C      -4.011475     -1.581267      4.437253
  O      -4.461294     -2.706332      4.804739
  F      -4.697511     -0.526113      4.930501
  C      -6.862432     -4.545244      3.769118
  C      -7.165437     -4.383103      5.133290
  C      -8.338731     -3.759949      5.561325
  C      -8.647906     -3.609768      6.996210
  O      -9.646713     -3.068729      7.443971
  C      -7.606485     -4.119569      8.012987
  O      -6.499206     -3.687034      8.142186
  Cl     -8.282134     -5.382558      9.083067
  C      -9.281426     -3.308904      4.612614
  C      -9.012993     -3.468649      3.268307
  C      -7.802463     -4.046754      2.819871
  C      -7.600376     -4.018714      1.364227
  O      -8.431694     -3.928089      0.504438
  F      -6.263858     -4.042821      0.993937
  C      -2.752372     -5.012111      6.802643
  C      -1.732636     -4.049220      6.820425
  C      -1.342751     -3.418351      8.007753
  C      -0.170563     -2.524183      8.043765
  O       0.427602     -2.203797      9.055740
  C       0.281765     -1.915192      6.700869
  O      -0.430039     -1.278137      5.982923
  Cl      2.023596     -2.142740      6.383855
  C      -2.004356     -3.728846      9.209863
  C      -3.030387     -4.657921      9.206509
  C      -3.410250     -5.328205      8.025907
  C      -4.505425     -6.311545      8.063832
  O      -5.068557     -6.862337      7.157813
  F      -4.900047     -6.593568      9.357351
  H      -0.215096     -2.801001      2.089185
  H      -0.823184      1.359242      2.959470
  H      -3.012499      0.813758      3.999879
  H      -6.453880     -4.790192      5.853019
  H     -10.204918     -2.843776      4.956422
  H      -9.717807     -3.114970      2.515401
  H      -1.231238     -3.831814      5.874180
  H      -1.697560     -3.233774     10.131043
  H      -3.560378     -4.883011     10.130896
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.031189460313
  N      -2.586113     -3.687313      2.918884
  C      -2.022197     -4.599597      1.898997
  C      -2.007000     -6.027633      2.424156
  N      -3.313930     -6.373153      3.054182
  C      -4.360535     -6.660023      2.029048
  C      -5.731341     -6.411469      2.629982
  N      -5.663138     -5.185220      3.440495
  Mo     -3.909228     -4.547230      4.149128
  N      -3.073972     -5.615155      5.569412
  C      -2.529446     -6.954496      5.312293
  C      -3.181892     -7.483267      4.044949
  H      -2.748990     -7.637674      6.148316
  H      -1.428814     -6.899443      5.215161
  H      -4.198072     -7.826187      4.279495
  H      -2.615912     -8.324163      3.611155
  H      -6.472709     -6.336414      1.821371
  H      -6.047728     -7.252846      3.273729
  H      -4.199923     -5.961455      1.197897
  H      -4.254698     -7.690086      1.650613
  H      -0.991654     -4.345257      1.624865
  H      -2.623529     -4.512526      0.978347
  H      -1.237102     -6.113915      3.202303
  H      -1.769036     -6.742814      1.618615
  C      -2.108405     -2.379359      3.001326
  C      -0.849881     -2.023646      2.484669
  C      -0.364540     -0.711158      2.496631
  C       0.977120     -0.368579      2.009547
  O       1.371407      0.777298      1.813802
  C       1.980084     -1.529136      1.819973
  O       2.058100     -2.518405      2.490910
  Cl      3.155964     -1.197673      0.500425
  C      -1.190300      0.336407      2.975736
  C      -2.399946      0.029038      3.540402
  C      -2.866377     -1.315556      3.638757
  C      -4.005193     -1.578512      4.427730
  O      -4.454968     -2.701417      4.800425
  F      -4.690997     -0.520669      4.917487
  C      -6.861598     -4.541978      3.771840
  C      -7.162791     -4.385228      5.136746
  C      -8.336898     -3.765827      5.567358
  C      -8.646780     -3.624432      7.003185
  O      -9.649897     -3.093771      7.453665
  C      -7.604156     -4.137496      8.016202
  O      -6.497596     -3.704001      8.148760
  Cl     -8.283108     -5.397710      9.087787
  C      -9.280945     -3.312551      4.621502
  C      -9.013787     -3.467206      3.276188
  C      -7.802297     -4.041127      2.825271
  C      -7.598625     -4.003990      1.369677
  O      -8.428903     -3.909659      0.509743
  F      -6.261749     -4.021919      1.001805
  C      -2.757982     -5.010772      6.803077
  C      -1.738956     -4.047190      6.822341
  C      -1.347999     -3.419950      8.010994
  C      -0.175952     -2.525478      8.046299
  O       0.422719     -2.204476      9.057347
  C       0.265776     -1.904620      6.706068
  O      -0.447634     -1.251525      6.004789
  Cl      2.001295     -2.146754      6.365049
  C      -2.006612     -3.734973      9.213606
  C      -3.031311     -4.665360      9.208956
  C      -3.413081     -5.331143      8.026382
  C      -4.508562     -6.313692      8.061762
  O      -5.077760     -6.855496      7.154033
  F      -4.891519     -6.611371      9.354950
  H      -0.209105     -2.799852      2.080096
  H      -0.824967      1.361973      2.936397
  H      -3.012558      0.816380      3.977923
  H      -6.449669     -4.793021      5.854478
  H     -10.204667     -2.849844      4.967544
  H      -9.719212     -3.110459      2.525539
  H      -1.237352     -3.828039      5.876653
  H      -1.698917     -3.242413     10.135707
  H      -3.560087     -4.893223     10.133191
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.031268782210
  N      -2.573974     -3.685483      2.919779
  C      -2.002853     -4.600245      1.907139
  C      -2.001541     -6.028293      2.431675
  N      -3.313563     -6.365118      3.053317
  C      -4.355588     -6.644387      2.022725
  C      -5.728460     -6.395267      2.618561
  N      -5.659117     -5.175758      3.437854
  Mo     -3.906452     -4.534958      4.145746
  N      -3.082556     -5.608748      5.567579
  C      -2.545043     -6.951231      5.314774
  C      -3.193844     -7.475783      4.043677
  H      -2.775071     -7.632471      6.149352
  H      -1.443423     -6.904271      5.225219
  H      -4.212784     -7.813822      4.272791
  H      -2.630277     -8.319454      3.612114
  H      -6.464822     -6.312583      1.806182
  H      -6.051443     -7.240504      3.254066
  H      -4.189887     -5.941912      1.195855
  H      -4.251239     -7.672806      1.639489
  H      -0.966631     -4.352193      1.648892
  H      -2.590637     -4.509851      0.978205
  H      -1.236147     -6.121959      3.213276
  H      -1.764358     -6.743731      1.626017
  C      -2.098411     -2.376728      2.995069
  C      -0.838901     -2.025274      2.478258
  C      -0.353452     -0.713581      2.481141
  C       0.990721     -0.376655      1.998862
  O       1.390822      0.767548      1.804597
  C       1.990544     -1.540806      1.819775
  O       2.059580     -2.528653      2.494170
  Cl      3.174642     -1.219765      0.505697
  C      -1.181142      0.337630      2.949344
  C      -2.392206      0.034543      3.512679
  C      -2.858258     -1.309334      3.622147
  C      -3.996652     -1.567587      4.412531
  O      -4.446363     -2.687261      4.794366
  F      -4.681617     -0.504732      4.895775
  C      -6.859822     -4.540591      3.779055
  C      -7.158067     -4.396185      5.145757
  C      -8.335339     -3.787087      5.582218
  C      -8.646455     -3.663550      7.019976
  O      -9.658863     -3.155983      7.475491
  C      -7.591199     -4.162792      8.026659
  O      -6.488231     -3.718373      8.153127
  Cl     -8.250691     -5.430291      9.101842
  C      -9.283349     -3.331868      4.641850
  C      -9.017673     -3.474425      3.294487
  C      -7.804319     -4.038605      2.837518
  C      -7.602983     -3.989639      1.381178
  O      -8.434698     -3.890469      0.523680
  F      -6.267110     -3.998678      1.012319
  C      -2.768260     -5.006303      6.802900
  C      -1.750895     -4.040703      6.824153
  C      -1.364063     -3.412879      8.013258
  C      -0.193403     -2.516370      8.047833
  O       0.406601     -2.193917      9.057124
  C       0.249715     -1.898356      6.706858
  O      -0.454313     -1.228013      6.012361
  Cl      1.976596     -2.178512      6.350775
  C      -2.023487     -3.728735      9.215110
  C      -3.044454     -4.663139      9.209170
  C      -3.423054     -5.328908      8.025464
  C      -4.518393     -6.311436      8.059394
  O      -5.096654     -6.842974      7.151509
  F      -4.887572     -6.623699      9.352066
  H      -0.198120     -2.804645      2.079852
  H      -0.816783      1.363031      2.902088
  H      -3.006741      0.825484      3.940409
  H      -6.442059     -4.806841      5.858865
  H     -10.209235     -2.877326      4.992466
  H      -9.726265     -3.114719      2.548374
  H      -1.245385     -3.820894      5.880308
  H      -1.718851     -3.234829     10.137364
  H      -3.573852     -4.892194     10.132567
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.031292583012
  N      -2.571164     -3.685710      2.918267
  C      -1.999078     -4.600434      1.906159
  C      -1.999698     -6.028701      2.429861
  N      -3.312173     -6.363839      3.051621
  C      -4.354263     -6.644297      2.021291
  C      -5.727238     -6.395273      2.617534
  N      -5.657728     -5.175157      3.435816
  Mo     -3.905681     -4.533640      4.143566
  N      -3.084729     -5.608361      5.566633
  C      -2.546747     -6.950795      5.314174
  C      -3.193586     -7.474876      4.042215
  H      -2.778475     -7.632496      6.147823
  H      -1.445007     -6.904474      5.226597
  H      -4.212636     -7.813285      4.270180
  H      -2.629676     -8.318424      3.610846
  H      -6.462699     -6.313033      1.804362
  H      -6.050958     -7.240232      3.252951
  H      -4.189270     -5.942451      1.193688
  H      -4.249280     -7.672793      1.638490
  H      -0.962196     -4.353746      1.649759
  H      -2.584851     -4.509114      0.976017
  H      -1.234375     -6.123576      3.211365
  H      -1.763276     -6.744274      1.624176
  C      -2.096174     -2.376377      2.991993
  C      -0.835253     -2.025605      2.478371
  C      -0.350444     -0.713935      2.480030
  C       0.995154     -0.378092      2.001204
  O       1.394922      0.765416      1.801583
  C       1.992776     -1.543899      1.824143
  O       2.058724     -2.531560      2.499526
  Cl      3.184123     -1.222611      0.516752
  C      -1.179807      0.338198      2.943436
  C      -2.392019      0.035496      3.504058
  C      -2.857554     -1.308573      3.615123
  C      -3.997261     -1.565353      4.403554
  O      -4.445734     -2.684063      4.789339
  F      -4.684625     -0.501393      4.881547
  C      -6.858039     -4.540802      3.780141
  C      -7.153192     -4.397180      5.147796
  C      -8.329644     -3.788015      5.586845
  C      -8.639992     -3.664303      7.024892
  O      -9.652278     -3.156068      7.480559
  C      -7.580425     -4.154093      8.031951
  O      -6.477528     -3.707434      8.152163
  Cl     -8.235330     -5.413384      9.119670
  C      -9.279845     -3.332794      4.648675
  C      -9.016576     -3.473762      3.300666
  C      -7.804241     -4.037562      2.840804
  C      -7.606449     -3.985136      1.383969
  O      -8.440772     -3.888682      0.528654
  F      -6.271837     -3.991155      1.011027
  C      -2.772896     -5.007569      6.803251
  C      -1.759941     -4.037177      6.825452
  C      -1.375830     -3.409719      8.015222
  C      -0.206997     -2.511362      8.049485
  O       0.395993     -2.190162      9.057999
  C       0.235184     -1.894710      6.707201
  O      -0.469223     -1.224346      6.012997
  Cl      1.960310     -2.180757      6.346650
  C      -2.033330     -3.730272      9.216963
  C      -3.049476     -4.670116      9.210155
  C      -3.424679     -5.336005      8.025374
  C      -4.513959     -6.325523      8.056860
  O      -5.092168     -6.855860      7.148138
  F      -4.879568     -6.644142      9.348888
  H      -0.192844     -2.805106      2.082962
  H      -0.815960      1.363641      2.894648
  H      -3.008509      0.826829      3.928057
  H      -6.435845     -4.808886      5.858920
  H     -10.204821     -2.878076      5.001360
  H      -9.726637     -3.113058      2.556395
  H      -1.254972     -3.812980      5.882185
  H      -1.730776     -3.236202     10.139764
  H      -3.577084     -4.903635     10.133333
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.031316038147
  N      -2.567541     -3.687142      2.915405
  C      -1.996012     -4.602173      1.903367
  C      -1.998941     -6.030564      2.426136
  N      -3.311495     -6.363274      3.048861
  C      -4.354339     -6.643383      2.019038
  C      -5.727068     -6.393905      2.615749
  N      -5.656023     -5.174360      3.434230
  Mo     -3.904193     -4.532994      4.141153
  N      -3.086716     -5.609411      5.565271
  C      -2.547874     -6.951614      5.311880
  C      -3.193639     -7.475117      4.039092
  H      -2.780564     -7.634496      6.144297
  H      -1.446052     -6.905247      5.225533
  H      -4.212670     -7.814158      4.266259
  H      -2.629379     -8.318216      3.607213
  H      -6.461157     -6.309507      1.801266
  H      -6.053318     -7.238802      3.249850
  H      -4.189571     -5.941536      1.191246
  H      -4.249550     -7.671683      1.635545
  H      -0.958412     -4.357648      1.647966
  H      -2.580323     -4.509485      0.972315
  H      -1.233108     -6.126848      3.207092
  H      -1.764241     -6.746570      1.620381
  C      -2.092755     -2.377151      2.985599
  C      -0.830637     -2.026841      2.474182
  C      -0.346911     -0.714712      2.472977
  C       0.999696     -0.378582      1.996130
  O       1.398234      0.765360      1.795708
  C       2.001057     -1.542848      1.831663
  O       2.061952     -2.529313      2.509619
  Cl      3.210735     -1.217963      0.542023
  C      -1.178407      0.338484      2.931056
  C      -2.391338      0.036012      3.490083
  C      -2.855514     -1.308601      3.604639
  C      -3.995604     -1.563752      4.392543
  O      -4.441895     -2.681870      4.783177
  F      -4.686765     -0.499424      4.864363
  C      -6.855704     -4.541424      3.783108
  C      -7.146669     -4.397352      5.151783
  C      -8.320627     -3.785569      5.593835
  C      -8.626581     -3.655431      7.032207
  O      -9.640762     -3.151524      7.488810
  C      -7.564934     -4.141641      8.039728
  O      -6.459228     -3.699731      8.151291
  Cl     -8.219250     -5.392628      9.137551
  C      -9.273963     -3.330759      4.658462
  C      -9.015342     -3.472802      3.309650
  C      -7.804597     -4.037792      2.846531
  C      -7.612660     -3.987402      1.388760
  O      -8.451070     -3.891338      0.537116
  F      -6.279907     -3.992111      1.009643
  C      -2.778820     -5.010520      6.803839
  C      -1.771885     -4.033598      6.827977
  C      -1.390730     -3.407609      8.019496
  C      -0.224893     -2.506535      8.054724
  O       0.379865     -2.186202      9.062860
  C       0.213960     -1.886743      6.712493
  O      -0.492800     -1.214579      6.022290
  Cl      1.938512     -2.171299      6.346557
  C      -2.045525     -3.735356      9.220875
  C      -3.055707     -4.681569      9.212189
  C      -3.426975     -5.346631      8.025600
  C      -4.510159     -6.343195      8.054174
  O      -5.088065     -6.872734      7.144535
  F      -4.874521     -6.666087      9.345755
  H      -0.186188     -2.806187      2.081929
  H      -0.815571      1.364249      2.879340
  H      -3.010056      0.827769      3.910300
  H      -6.427356     -4.809603      5.860692
  H     -10.197019     -2.874137      5.013919
  H      -9.728094     -3.112876      2.567506
  H      -1.267839     -3.803332      5.885719
  H      -1.745466     -3.241881     10.144912
  H      -3.581165     -4.921401     10.135054
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.031326642259
  N      -2.565439     -3.688964      2.913028
  C      -1.993739     -4.604275      1.901488
  C      -1.997906     -6.032682      2.424434
  N      -3.311194     -6.363690      3.046644
  C      -4.353926     -6.643099      2.016170
  C      -5.726867     -6.393236      2.612181
  N      -5.654941     -5.174225      3.431057
  Mo     -3.903517     -4.534008      4.138760
  N      -3.089069     -5.611290      5.564276
  C      -2.549948     -6.953423      5.310151
  C      -3.194771     -7.476329      4.036556
  H      -2.783103     -7.637364      6.141615
  H      -1.448076     -6.906778      5.224651
  H      -4.214121     -7.815290      4.262499
  H      -2.630400     -8.319234      3.604473
  H      -6.459537     -6.306997      1.796383
  H      -6.055209     -7.238198      3.245056
  H      -4.188550     -5.941191      1.188502
  H      -4.249126     -7.671248      1.632171
  H      -0.955690     -4.360250      1.646513
  H      -2.577164     -4.511307      0.969802
  H      -1.232617     -6.129310      3.206031
  H      -1.763422     -6.749528      1.619370
  C      -2.090652     -2.378815      2.981433
  C      -0.827270     -2.029258      2.472272
  C      -0.344194     -0.716788      2.469164
  C       1.002970     -0.379616      1.993441
  O       1.397340      0.764716      1.786914
  C       2.009729     -1.540922      1.840762
  O       2.068022     -2.526083      2.520796
  Cl      3.229425     -1.215169      0.560750
  C      -1.177503      0.337245      2.922854
  C      -2.391343      0.035328      3.480333
  C      -2.854937     -1.309553      3.596953
  C      -3.995806     -1.563790      4.384166
  O      -4.439809     -2.681577      4.778959
  F      -4.690407     -0.499452      4.850632
  C      -6.853856     -4.542387      3.783970
  C      -7.141249     -4.399497      5.153564
  C      -8.312694     -3.785635      5.599003
  C      -8.615011     -3.654179      7.037868
  O      -9.625198     -3.144256      7.496492
  C      -7.548181     -4.134308      8.043208
  O      -6.440682     -3.694423      8.142865
  Cl     -8.199590     -5.369088      9.161045
  C      -9.267782     -3.328268      4.666447
  C      -9.013671     -3.470425      3.316831
  C      -7.804558     -4.036773      2.850375
  C      -7.616681     -3.986826      1.392093
  O      -8.457884     -3.890090      0.543054
  F      -6.285082     -3.991636      1.009030
  C      -2.783687     -5.013667      6.804043
  C      -1.781611     -4.031651      6.829381
  C      -1.401410     -3.407347      8.022252
  C      -0.238354     -2.503448      8.057975
  O       0.367323     -2.183840      9.065573
  C       0.193112     -1.875325      6.716975
  O      -0.519081     -1.202076      6.033500
  Cl      1.917432     -2.150627      6.342861
  C      -2.052691     -3.741635      9.223738
  C      -3.059104     -4.691776      9.213829
  C      -3.429196     -5.354935      8.025731
  C      -4.511164     -6.352879      8.052015
  O      -5.089773     -6.880274      7.141546
  F      -4.873431     -6.680601      9.343138
  H      -0.181290     -2.808927      2.083061
  H      -0.815165      1.363114      2.869055
  H      -3.011618      0.827459      3.897702
  H      -6.420593     -4.813540      5.860142
  H     -10.188859     -2.870002      5.024917
  H      -9.728155     -3.109578      2.576896
  H      -1.279415     -3.796692      5.887468
  H      -1.753564     -3.249270     10.148717
  H      -3.582950     -4.935937     10.136521
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.031358859057
  N      -2.560542     -3.690892      2.909559
  C      -1.988274     -4.607713      1.900086
  C      -1.996161     -6.035635      2.424712
  N      -3.311313     -6.362825      3.044835
  C      -4.353121     -6.640708      2.012808
  C      -5.726375     -6.389540      2.607063
  N      -5.652710     -5.170902      3.426050
  Mo     -3.902254     -4.532405      4.135024
  N      -3.093354     -5.610810      5.563602
  C      -2.554960     -6.953266      5.309491
  C      -3.198590     -7.475766      4.034991
  H      -2.788785     -7.637839      6.140254
  H      -1.453081     -6.906175      5.224912
  H      -4.218900     -7.813211      4.258910
  H      -2.634449     -8.319246      3.603881
  H      -6.457135     -6.300535      1.789781
  H      -6.057773     -7.234143      3.238738
  H      -4.186065     -5.938772      1.185509
  H      -4.248672     -7.668846      1.628621
  H      -0.949186     -4.364912      1.646863
  H      -2.569613     -4.514616      0.967012
  H      -1.232791     -6.132548      3.208275
  H      -1.761710     -6.754589      1.621521
  C      -2.085618     -2.380731      2.975040
  C      -0.820295     -2.033449      2.469602
  C      -0.337923     -0.720640      2.462044
  C       1.010381     -0.384157      1.988494
  O       1.398736      0.758788      1.764306
  C       2.021789     -1.543834      1.851738
  O       2.074086     -2.527252      2.534577
  Cl      3.251445     -1.222922      0.580087
  C      -1.173731      0.335575      2.906532
  C      -2.389552      0.035972      3.461161
  C      -2.852480     -1.308897      3.583023
  C      -3.994291     -1.560596      4.369610
  O      -4.434488     -2.677929      4.770686
  F      -4.693288     -0.496380      4.828369
  C      -6.850495     -4.540767      3.785141
  C      -7.133468     -4.401458      5.156014
  C      -8.302295     -3.786705      5.607010
  C      -8.600330     -3.656768      7.046804
  O      -9.611169     -3.151655      7.508671
  C      -7.529471     -4.135793      8.048945
  O      -6.419293     -3.700648      8.136507
  Cl     -8.178402     -5.357226      9.182686
  C      -9.259868     -3.325832      4.678587
  C      -9.011342     -3.465650      3.327841
  C      -7.803953     -4.031744      2.856205
  C      -7.621070     -3.979412      1.397513
  O      -8.465931     -3.885082      0.551674
  F      -6.290926     -3.981620      1.009635
  C      -2.791690     -5.014974      6.804713
  C      -1.796150     -4.026297      6.832400
  C      -1.415367     -3.406556      8.027789
  C      -0.257629     -2.496584      8.064207
  O       0.350750     -2.179573      9.070812
  C       0.160069     -1.852847      6.726126
  O      -0.561685     -1.175863      6.056655
  Cl      1.881970     -2.116031      6.333385
  C      -2.059718     -3.752903      9.229644
  C      -3.060839     -4.708445      9.217522
  C      -3.431748     -5.366005      8.026512
  C      -4.512663     -6.364997      8.049373
  O      -5.093202     -6.887034      7.137066
  F      -4.869901     -6.703009      9.339432
  H      -0.172004     -2.814459      2.086661
  H      -0.811488      1.361201      2.848359
  H      -3.011911      0.829400      3.873014
  H      -6.411328     -4.819031      5.858992
  H     -10.178982     -2.867333      5.041700
  H      -9.728091     -3.102876      2.591197
  H      -1.297065     -3.784144      5.890669
  H      -1.759891     -3.264734     10.156615
  H      -3.580513     -4.961091     10.140276
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7754.225192576145
  N      -2.551733     -3.693952      2.902022
  C      -1.978825     -4.615325      1.897196
  C      -1.993434     -6.041626      2.426401
  N      -3.311811     -6.361770      3.043148
  C      -4.352084     -6.636099      2.008524
  C      -5.726047     -6.381304      2.599670
  N      -5.649375     -5.163379      3.419549
  Mo     -3.898839     -4.528544      4.127626
  N      -3.099892     -5.608142      5.562465
  C      -2.564902     -6.952363      5.309978
  C      -3.206891     -7.474250      4.034756
  H      -2.800374     -7.636463      6.140481
  H      -1.462970     -6.906077      5.226538
  H      -4.229348     -7.806910      4.255850
  H      -2.644459     -8.320282      3.606599
  H      -6.454275     -6.287973      1.780603
  H      -6.062134     -7.225219      3.229694
  H      -4.181178     -5.934101      1.182094
  H      -4.249528     -7.664375      1.624218
  H      -0.938286     -4.375738      1.646781
  H      -2.556891     -4.523088      0.962020
  H      -1.233437     -6.138292      3.213231
  H      -1.759035     -6.764599      1.626808
  C      -2.076493     -2.383614      2.961682
  C      -0.809003     -2.039520      2.459786
  C      -0.328129     -0.726058      2.443680
  C       1.021101     -0.391448      1.971090
  O       1.404942      0.749506      1.730502
  C       2.039291     -1.549175      1.865333
  O       2.079401     -2.527972      2.555391
  Cl      3.295630     -1.233112      0.618915
  C      -1.166883      0.333217      2.875096
  C      -2.384657      0.037332      3.427454
  C      -2.846092     -1.307094      3.558862
  C      -3.988002     -1.554261      4.346312
  O      -4.423567     -2.670389      4.755947
  F      -4.690979     -0.489516      4.795323
  C      -6.845718     -4.535842      3.787848
  C      -7.122960     -4.402839      5.160487
  C      -8.289295     -3.788700      5.619505
  C      -8.583906     -3.666105      7.060782
  O      -9.595142     -3.165880      7.526498
  C      -7.506796     -4.141911      8.058019
  O      -6.392667     -3.713536      8.127320
  Cl     -8.151243     -5.342470      9.215943
  C      -9.249659     -3.322470      4.696751
  C      -9.007992     -3.457150      3.344421
  C      -7.802972     -4.022108      2.865620
  C      -7.625867     -3.965668      1.406422
  O      -8.474621     -3.873414      0.564278
  F      -6.297344     -3.962903      1.013545
  C      -2.803513     -5.016267      6.805983
  C      -1.818764     -4.016995      6.838569
  C      -1.436109     -3.406313      8.038230
  C      -0.288870     -2.483528      8.075558
  O       0.326252     -2.172498      9.079944
  C       0.102267     -1.811968      6.743409
  O      -0.635599     -1.125083      6.102422
  Cl      1.816854     -2.059402      6.312051
  C      -2.067450     -3.774081      9.240564
  C      -3.059424     -4.738829      9.224195
  C      -3.433039     -5.385718      8.028202
  C      -4.509233     -6.389457      8.047153
  O      -5.093022     -6.903558      7.132539
  F      -4.857607     -6.743011      9.335494
  H      -0.157595     -2.822724      2.086494
  H      -0.804861      1.358442      2.809632
  H      -3.008994      0.832889      3.832137
  H      -6.398922     -4.825371      5.858487
  H     -10.166746     -2.865030      5.066321
  H      -9.727429     -3.090867      2.612262
  H      -1.325534     -3.762537      5.896892
  H      -1.765042     -3.294574     10.171225
  H      -3.570380     -5.007438     10.147300
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.031386811831
  N      -2.551397     -3.693887      2.902151
  C      -1.978981     -4.615283      1.897414
  C      -1.993448     -6.041582      2.426498
  N      -3.311534     -6.361732      3.043256
  C      -4.351757     -6.635781      2.008539
  C      -5.725709     -6.380900      2.599588
  N      -5.648924     -5.163144      3.419802
  Mo     -3.898488     -4.528700      4.127996
  N      -3.099275     -5.608541      5.562832
  C      -2.564515     -6.952663      5.310060
  C      -3.206607     -7.474304      4.034824
  H      -2.799910     -7.636796      6.140537
  H      -1.462583     -6.906467      5.226427
  H      -4.229067     -7.806923      4.255928
  H      -2.644197     -8.320324      3.606603
  H      -6.453947     -6.287304      1.780590
  H      -6.061864     -7.224961      3.229440
  H      -4.180725     -5.933609      1.182305
  H      -4.249290     -7.663998      1.624048
  H      -0.938538     -4.375749      1.646851
  H      -2.557060     -4.522986      0.962436
  H      -1.233379     -6.138380      3.213204
  H      -1.759216     -6.764515      1.626791
  C      -2.076499     -2.383411      2.962015
  C      -0.809356     -2.039099      2.459622
  C      -0.328580     -0.725890      2.443210
  C       1.020298     -0.391522      1.969629
  O       1.404255      0.749342      1.728803
  C       2.038089     -1.549628      1.863031
  O       2.078617     -2.528466      2.553023
  Cl      3.293411     -1.233780      0.615492
  C      -1.167117      0.333350      2.875114
  C      -2.384691      0.037543      3.428069
  C      -2.846058     -1.306821      3.559606
  C      -3.987789     -1.554609      4.347285
  O      -4.423023     -2.670868      4.756568
  F      -4.690756     -0.490078      4.796761
  C      -6.845522     -4.535740      3.788045
  C      -7.123810     -4.403277      5.160851
  C      -8.290357     -3.789036      5.619374
  C      -8.587566     -3.666804      7.060697
  O      -9.599426     -3.166157      7.524703
  C      -7.512572     -4.143757      8.059695
  O      -6.398189     -3.716095      8.131122
  Cl     -8.159757     -5.344535      9.215799
  C      -9.249074     -3.322090      4.695626
  C      -9.006809     -3.456214      3.343471
  C      -7.801989     -4.021440      2.865356
  C      -7.623214     -3.964694      1.406386
  O      -8.470992     -3.871922      0.563373
  F      -6.294321     -3.962332      1.014871
  C      -2.802759     -5.016545      6.806270
  C      -1.817867     -4.017301      6.838772
  C      -1.435010     -3.406446      8.038228
  C      -0.287645     -2.483497      8.075283
  O       0.327700     -2.172543      9.079382
  C       0.103218     -1.811925      6.743098
  O      -0.634680     -1.124760      6.102387
  Cl      1.817585     -2.059602      6.311189
  C      -2.066083     -3.773985      9.240695
  C      -3.058114     -4.738648      9.224596
  C      -3.432130     -5.385732      8.028822
  C      -4.508485     -6.389183      8.048716
  O      -5.092819     -6.903329      7.134518
  F      -4.856379     -6.742169      9.337321
  H      -0.158198     -2.822344      2.085964
  H      -0.805115      1.358573      2.809418
  H      -3.008823      0.833134      3.832994
  H      -6.400238     -4.826328      5.858986
  H     -10.166274     -2.864121      5.064709
  H      -9.725895     -3.089167      2.611047
  H      -1.324566     -3.763024      5.896928
  H      -1.763448     -3.294344     10.171228
  H      -3.568900     -5.007048     10.147857
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.031511316415
  N      -2.519430     -3.700869      2.902444
  C      -1.942887     -4.632786      1.910107
  C      -1.980236     -6.056028      2.446491
  N      -3.309143     -6.358544      3.046920
  C      -4.340470     -6.617492      1.999601
  C      -5.718441     -6.353254      2.577061
  N      -5.636301     -5.140817      3.405020
  Mo     -3.887054     -4.520168      4.120489
  N      -3.121315     -5.608979      5.569694
  C      -2.597426     -6.958279      5.320984
  C      -3.230439     -7.473230      4.038839
  H      -2.843889     -7.642204      6.148061
  H      -1.494778     -6.917730      5.246367
  H      -4.259530     -7.793304      4.246910
  H      -2.671863     -8.325265      3.617869
  H      -6.436169     -6.245504      1.750561
  H      -6.070510     -7.197411      3.197933
  H      -4.154449     -5.912071      1.179446
  H      -4.243149     -7.644654      1.610892
  H      -0.896315     -4.405264      1.674642
  H      -2.505740     -4.538333      0.966372
  H      -1.232674     -6.155981      3.244551
  H      -1.743330     -6.786713      1.654584
  C      -2.047288     -2.388398      2.945634
  C      -0.780492     -2.046980      2.440265
  C      -0.306075     -0.731571      2.400178
  C       1.037678     -0.398188      1.911353
  O       1.409212      0.739524      1.639154
  C       2.067619     -1.549766      1.840931
  O       2.101278     -2.520716      2.541811
  Cl      3.345344     -1.238785      0.615101
  C      -1.148934      0.331818      2.812903
  C      -2.366096      0.041221      3.369400
  C      -2.821676     -1.302693      3.523229
  C      -3.961877     -1.542209      4.314498
  O      -4.388596     -2.656274      4.738859
  F      -4.670316     -0.477033      4.749287
  C      -6.830996     -4.521184      3.792140
  C      -7.100637     -4.406008      5.168442
  C      -8.263904     -3.795918      5.642371
  C      -8.560563     -3.695743      7.086208
  O      -9.573357     -3.203905      7.556480
  C      -7.480439     -4.176752      8.078080
  O      -6.360282     -3.761282      8.128273
  Cl     -8.125767     -5.351168      9.261568
  C      -9.225393     -3.314959      4.729229
  C      -8.996044     -3.436832      3.374138
  C      -7.794822     -3.997738      2.882667
  C      -7.623045     -3.927516      1.423552
  O      -8.476502     -3.842717      0.585415
  F      -6.296239     -3.904104      1.026983
  C      -2.835975     -5.023111      6.816712
  C      -1.873970     -4.002239      6.855561
  C      -1.485909     -3.404901      8.060124
  C      -0.360619     -2.456540      8.090562
  O       0.271229     -2.147819      9.085023
  C      -0.027923     -1.740774      6.766167
  O      -0.788790     -1.017386      6.196423
  Cl      1.652798     -2.003013      6.226221
  C      -2.087528     -3.811234      9.264998
  C      -3.059427     -4.795860      9.244437
  C      -3.440619     -5.426181      8.041805
  C      -4.506505     -6.440223      8.059517
  O      -5.101669     -6.938532      7.143758
  F      -4.828076     -6.826275      9.345708
  H      -0.123971     -2.832541      2.081013
  H      -0.790410      1.356888      2.728460
  H      -2.993552      0.840105      3.762675
  H      -6.373716     -4.839574      5.856552
  H     -10.138151     -2.858024      5.110988
  H      -9.720226     -3.062113      2.650680
  H      -1.393192     -3.727049      5.912668
  H      -1.778223     -3.345639     10.200534
  H      -3.549959     -5.094101     10.169549
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.031574435409
  N      -2.531728     -3.696210      2.909913
  C      -1.957163     -4.621814      1.910374
  C      -1.984585     -6.046635      2.441052
  N      -3.309489     -6.358307      3.046960
  C      -4.343250     -6.623594      2.003708
  C      -5.720134     -6.363596      2.585787
  N      -5.641181     -5.149767      3.411979
  Mo     -3.892544     -4.523149      4.128864
  N      -3.111780     -5.610412      5.570070
  C      -2.583980     -6.957780      5.318205
  C      -3.220089     -7.473102      4.037633
  H      -2.827451     -7.642910      6.145242
  H      -1.481384     -6.916616      5.241177
  H      -4.246459     -7.798958      4.250416
  H      -2.659863     -8.322298      3.612738
  H      -6.442374     -6.262083      1.762393
  H      -6.065221     -7.208379      3.209867
  H      -4.162769     -5.919477      1.181178
  H      -4.243626     -7.651215      1.616788
  H      -0.913071     -4.389071      1.669078
  H      -2.526391     -4.526656      0.970383
  H      -1.232127     -6.146224      3.234510
  H      -1.747704     -6.772344      1.644589
  C      -2.058226     -2.385037      2.960956
  C      -0.792440     -2.042557      2.453308
  C      -0.314051     -0.728418      2.422142
  C       1.029286     -0.394767      1.932448
  O       1.405834      0.744542      1.672981
  C       2.050406     -1.550772      1.825925
  O       2.096486     -2.527846      2.518112
  Cl      3.298959     -1.235665      0.571113
  C      -1.152549      0.332975      2.848568
  C      -2.368201      0.040304      3.407378
  C      -2.828131     -1.303261      3.549839
  C      -3.969327     -1.546827      4.338740
  O      -4.402549     -2.661975      4.753317
  F      -4.671335     -0.480810      4.785119
  C      -6.837022     -4.526553      3.788611
  C      -7.111375     -4.403007      5.162991
  C      -8.277127     -3.792258      5.628691
  C      -8.574510     -3.682371      7.071336
  O      -9.590254     -3.192681      7.538622
  C      -7.496337     -4.160352      8.066181
  O      -6.381814     -3.731847      8.132725
  Cl     -8.137642     -5.360716      9.225509
  C      -9.238079     -3.320396      4.709887
  C      -9.002126     -3.448835      3.356093
  C      -7.797936     -4.010106      2.871583
  C      -7.622879     -3.948531      1.412151
  O      -8.473758     -3.862159      0.571500
  F      -6.295009     -3.930349      1.018096
  C      -2.819898     -5.022690      6.815454
  C      -1.849324     -4.009667      6.851104
  C      -1.466218     -3.403979      8.052661
  C      -0.331739     -2.465740      8.085212
  O       0.294262     -2.156265      9.083114
  C       0.031814     -1.776572      6.754540
  O      -0.712030     -1.061269      6.152648
  Cl      1.724212     -2.054450      6.259932
  C      -2.082432     -3.790840      9.256463
  C      -3.062272     -4.767907      9.237998
  C      -3.437259     -5.408898      8.039233
  C      -4.507188     -6.419424      8.058044
  O      -5.095172     -6.926626      7.142285
  F      -4.844987     -6.786809      9.345389
  H      -0.141231     -2.827687      2.084153
  H      -0.792364      1.358199      2.772061
  H      -2.992377      0.838288      3.807692
  H      -6.385186     -4.829403      5.856473
  H     -10.153186     -2.862929      5.085014
  H      -9.724518     -3.079798      2.628037
  H      -1.363144     -3.744005      5.908264
  H      -1.778440     -3.316474     10.189327
  H      -3.563385     -5.051075     10.162194
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.031632168793
  N      -2.534495     -3.695864      2.909031
  C      -1.961529     -4.621508      1.908262
  C      -1.986064     -6.045788      2.439419
  N      -3.310218     -6.359055      3.046833
  C      -4.344869     -6.626450      2.005064
  C      -5.721349     -6.365040      2.587970
  N      -5.642155     -5.149749      3.412434
  Mo     -3.893028     -4.523638      4.129226
  N      -3.108507     -5.609773      5.570000
  C      -2.581190     -6.957442      5.317430
  C      -3.219094     -7.472890      4.038131
  H      -2.823387     -7.642503      6.144749
  H      -1.478668     -6.916919      5.238677
  H      -4.245181     -7.798453      4.252926
  H      -2.659858     -8.322701      3.613072
  H      -6.445145     -6.265999      1.765746
  H      -6.064834     -7.208864      3.214301
  H      -4.165189     -5.924361      1.180658
  H      -4.246100     -7.654978      1.620459
  H      -0.918489     -4.387538      1.663656
  H      -2.533766     -4.527310      0.970027
  H      -1.232713     -6.143871      3.232174
  H      -1.748733     -6.771206      1.642851
  C      -2.059312     -2.385620      2.961596
  C      -0.793606     -2.044098      2.452647
  C      -0.312796     -0.730788      2.423009
  C       1.030487     -0.398994      1.932494
  O       1.410676      0.740334      1.678261
  C       2.048335     -1.557294      1.820528
  O       2.094869     -2.535381      2.511424
  Cl      3.296759     -1.240048      0.565951
  C      -1.148787      0.330900      2.853372
  C      -2.363759      0.039149      3.414028
  C      -2.826111     -1.303585      3.554182
  C      -3.966941     -1.547603      4.343376
  O      -4.402725     -2.662558      4.754996
  F      -4.665528     -0.480746      4.794101
  C      -6.838050     -4.525359      3.787182
  C      -7.113031     -4.401623      5.161261
  C      -8.279048     -3.790839      5.626147
  C      -8.577125     -3.682092      7.068757
  O      -9.595517     -3.197066      7.535545
  C      -7.496864     -4.155420      8.062942
  O      -6.384438     -3.721217      8.130475
  Cl     -8.131365     -5.362738      9.218171
  C      -9.239616     -3.319447      4.706728
  C      -9.002299     -3.447174      3.352958
  C      -7.798058     -4.008884      2.869131
  C      -7.621747     -3.946951      1.409732
  O      -8.471692     -3.859933      0.568301
  F      -6.293525     -3.930963      1.016723
  C      -2.815891     -5.023960      6.815828
  C      -1.847636     -4.008688      6.852219
  C      -1.465680     -3.403361      8.053898
  C      -0.334304     -2.460522      8.086149
  O       0.294039     -2.153208      9.083165
  C       0.022082     -1.765396      6.756930
  O      -0.724629     -1.046990      6.162377
  Cl      1.712819     -2.038492      6.254286
  C      -2.080578     -3.791845      9.257681
  C      -3.058860     -4.770605      9.238311
  C      -3.432849     -5.411756      8.039447
  C      -4.500861     -6.424581      8.058264
  O      -5.085352     -6.934826      7.141907
  F      -4.842378     -6.788983      9.345450
  H      -0.144869     -2.830314      2.081565
  H      -0.787021      1.355775      2.779064
  H      -2.985217      0.837769      3.817221
  H      -6.386800     -4.826987      5.855358
  H     -10.154580     -2.861153      5.081047
  H      -9.724046     -3.077659      2.624573
  H      -1.362915     -3.741215      5.909103
  H      -1.777659     -3.317232     10.190712
  H      -3.559567     -5.054727     10.162453
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.032301092256
  N      -2.507282     -3.709223      2.905636
  C      -1.944772     -4.637665      1.900980
  C      -1.976303     -6.062384      2.429914
  N      -3.300269     -6.366761      3.042816
  C      -4.342128     -6.624668      2.005164
  C      -5.714481     -6.350935      2.592889
  N      -5.622641     -5.138510      3.419886
  Mo     -3.865403     -4.529021      4.131118
  N      -3.087480     -5.624901      5.569316
  C      -2.566564     -6.974130      5.310511
  C      -3.211631     -7.482292      4.031812
  H      -2.810816     -7.661210      6.135181
  H      -1.463999     -6.939266      5.229938
  H      -4.238847     -7.802067      4.249955
  H      -2.659436     -8.334832      3.603050
  H      -6.440535     -6.244458      1.773654
  H      -6.062816     -7.192731      3.219091
  H      -4.159265     -5.923704      1.180430
  H      -4.254418     -7.653673      1.619542
  H      -0.901577     -4.410320      1.650686
  H      -2.521894     -4.538562      0.965615
  H      -1.220042     -6.167175      3.219150
  H      -1.747565     -6.787915      1.630964
  C      -2.031546     -2.399370      2.945728
  C      -0.773640     -2.061948      2.415356
  C      -0.295258     -0.748352      2.366682
  C       1.039124     -0.419160      1.850983
  O       1.415038      0.718672      1.584496
  C       2.052126     -1.579564      1.721367
  O       2.110018     -2.557009      2.412508
  Cl      3.255029     -1.284649      0.417901
  C      -1.126086      0.315909      2.800738
  C      -2.331826      0.027207      3.381998
  C      -2.790182     -1.314484      3.540833
  C      -3.919026     -1.551899      4.349008
  O      -4.354178     -2.665231      4.765380
  F      -4.606222     -0.481382      4.809579
  C      -6.811172     -4.505359      3.803950
  C      -7.076453     -4.389795      5.179866
  C      -8.232912     -3.770250      5.656669
  C      -8.518854     -3.676178      7.101625
  O      -9.524736     -3.178689      7.582123
  C      -7.443028     -4.190088      8.079872
  O      -6.319565     -3.784673      8.144262
  Cl     -8.092423     -5.411861      9.210533
  C      -9.192028     -3.274957      4.747703
  C      -8.960089     -3.391428      3.391246
  C      -7.769351     -3.970446      2.895222
  C      -7.602953     -3.899462      1.434740
  O      -8.456297     -3.786421      0.600231
  F      -6.277339     -3.896408      1.033416
  C      -2.816433     -5.054554      6.827017
  C      -1.879212     -4.011511      6.889076
  C      -1.548278     -3.397048      8.100687
  C      -0.478719     -2.380015      8.154835
  O       0.088409     -2.013556      9.169651
  C      -0.139870     -1.663556      6.831935
  O      -0.916084     -0.985189      6.228061
  Cl      1.565206     -1.861499      6.342027
  C      -2.169403     -3.816125      9.291156
  C      -3.111313     -4.829394      9.247197
  C      -3.445485     -5.468676      8.035522
  C      -4.494533     -6.500949      8.022562
  O      -5.051985     -7.012324      7.090124
  F      -4.863159     -6.874633      9.298278
  H      -0.130459     -2.850860      2.040348
  H      -0.767329      1.340431      2.712335
  H      -2.947602      0.828314      3.788202
  H      -6.351710     -4.829033      5.866930
  H     -10.098409     -2.807474      5.130470
  H      -9.678478     -3.002941      2.669609
  H      -1.390599     -3.716081      5.956458
  H      -1.906223     -3.332488     10.231555
  H      -3.622465     -5.134056     10.158774
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7935.367826399638
  N      -2.482955     -3.723829      2.901294
  C      -1.928381     -4.654197      1.894786
  C      -1.970405     -6.080724      2.419100
  N      -3.293431     -6.374785      3.036383
  C      -4.342181     -6.619426      2.002026
  C      -5.709901     -6.336799      2.595432
  N      -5.605270     -5.130712      3.428170
  Mo     -3.840646     -4.537042      4.132228
  N      -3.072860     -5.644974      5.567973
  C      -2.555870     -6.993476      5.299644
  C      -3.207841     -7.493845      4.021202
  H      -2.799630     -7.684489      6.120593
  H      -1.453665     -6.960796      5.215883
  H      -4.235759     -7.809235      4.242064
  H      -2.661315     -8.347352      3.587131
  H      -6.436976     -6.218198      1.778549
  H      -6.064223     -7.178870      3.217836
  H      -4.155955     -5.915592      1.180390
  H      -4.264461     -7.647051      1.610909
  H      -0.883930     -4.435109      1.643543
  H      -2.506173     -4.548472      0.960203
  H      -1.211658     -6.195877      3.204591
  H      -1.751925     -6.805504      1.616551
  C      -2.010610     -2.412539      2.927923
  C      -0.760502     -2.077295      2.379551
  C      -0.287558     -0.763361      2.314573
  C       1.040107     -0.434457      1.781180
  O       1.408756      0.701936      1.499316
  C       2.053645     -1.593938      1.652194
  O       2.150775     -2.539486      2.382356
  Cl      3.255331     -1.295561      0.348934
  C      -1.117157      0.302465      2.747620
  C      -2.314174      0.014499      3.346830
  C      -2.764438     -1.327280      3.525266
  C      -3.878613     -1.559488      4.355676
  O      -4.308541     -2.672819      4.777170
  F      -4.556548     -0.487847      4.826280
  C      -6.785764     -4.487054      3.821084
  C      -7.043945     -4.372583      5.198674
  C      -8.190794     -3.739568      5.682599
  C      -8.470132     -3.648484      7.129101
  O      -9.457582     -3.121317      7.616019
  C      -7.414314     -4.214832      8.100562
  O      -6.282999     -3.835468      8.185855
  Cl     -8.117701     -5.403989      9.233502
  C      -9.144195     -3.223677      4.779180
  C      -8.914508     -3.335611      3.421667
  C      -7.738459     -3.934996      2.918504
  C      -7.581492     -3.868113      1.456518
  O      -8.437523     -3.746776      0.626537
  F      -6.260064     -3.915681      1.045360
  C      -2.819391     -5.086431      6.835009
  C      -1.915040     -4.015321      6.913168
  C      -1.619821     -3.396912      8.131568
  C      -0.622501     -2.302917      8.196766
  O      -0.104080     -1.887564      9.219764
  C      -0.295419     -1.583041      6.872349
  O      -1.084108     -0.914578      6.273199
  Cl      1.423912     -1.710091      6.407897
  C      -2.225308     -3.853712      9.316266
  C      -3.128355     -4.900981      9.258593
  C      -3.443131     -5.530492      8.036132
  C      -4.479999     -6.573404      8.004409
  O      -5.032389     -7.077067      7.064901
  F      -4.835405     -6.978368      9.272342
  H      -0.119280     -2.866685      2.002584
  H      -0.763508      1.327023      2.644744
  H      -2.927290      0.816216      3.755084
  H      -6.324633     -4.826422      5.881408
  H     -10.044869     -2.748506      5.166011
  H      -9.627665     -2.930590      2.703170
  H      -1.433105     -3.690057      5.986908
  H      -1.988045     -3.366043     10.261575
  H      -3.634290     -5.231276     10.163763
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5668059-uoXl/orca E -7941.032590459246
  N      -2.483940     -3.725443      2.897659
  C      -1.929648     -4.656935      1.892009
  C      -1.973797     -6.082946      2.415966
  N      -3.296278     -6.375640      3.033463
  C      -4.346001     -6.620254      1.999967
  C      -5.713150     -6.337489      2.594401
  N      -5.608135     -5.131552      3.426352
  Mo     -3.843173     -4.537441      4.128487
  N      -3.074604     -5.644929      5.565197
  C      -2.557581     -6.993192      5.295867
  C      -3.210179     -7.494264      4.018335
  H      -2.800405     -7.684242      6.116811
  H      -1.455557     -6.960117      5.211029
  H      -4.237756     -7.809941      4.240277
  H      -2.663759     -8.347677      3.583880
  H      -6.440918     -6.218932      1.778013
  H      -6.066899     -7.179517      3.217301
  H      -4.160110     -5.916651      1.178024
  H      -4.268829     -7.648006      1.609127
  H      -0.886017     -4.439569      1.639949
  H      -2.507278     -4.550827      0.957439
  H      -1.215095     -6.198986      3.201267
  H      -1.756307     -6.808132      1.613489
  C      -2.010661     -2.413798      2.924523
  C      -0.756482     -2.080776      2.386867
  C      -0.283154     -0.766942      2.320619
  C       1.047195     -0.435692      1.794015
  O       1.412860      0.701843      1.512688
  C       2.066316     -1.590500      1.668765
  O       2.168525     -2.534073      2.400631
  Cl      3.272345     -1.283123      0.371843
  C      -1.115973      0.299811      2.745551
  C      -2.315538      0.012863      3.339865
  C      -2.766264     -1.328617      3.518470
  C      -3.881840     -1.559463      4.347863
  O      -4.310878     -2.672529      4.770954
  F      -4.559936     -0.487461      4.816974
  C      -6.788257     -4.487146      3.820723
  C      -7.044855     -4.372155      5.198992
  C      -8.190820     -3.738486      5.684706
  C      -8.469087     -3.646761      7.131965
  O      -9.455480     -3.117828      7.619379
  C      -7.414003     -4.214741      8.103548
  O      -6.282291     -3.836451      8.190334
  Cl     -8.120738     -5.400718      9.237747
  C      -9.144435     -3.222303      4.782053
  C      -8.915632     -3.334943      3.424360
  C      -7.741349     -3.935090      2.919302
  C      -7.587073     -3.869175      1.457001
  O      -8.444151     -3.748838      0.628229
  F      -6.266553     -3.921042      1.043675
  C      -2.819951     -5.086996      6.832733
  C      -1.917212     -4.014363      6.908984
  C      -1.619359     -3.396166      8.126648
  C      -0.625014     -2.297395      8.190691
  O      -0.105313     -1.881508      9.213111
  C      -0.301358     -1.575667      6.866536
  O      -1.091967     -0.905987      6.271389
  Cl      1.417837     -1.697588      6.399516
  C      -2.219050     -3.854896      9.313237
  C      -3.120267     -4.903701      9.258312
  C      -3.438921     -5.532477      8.036266
  C      -4.475168     -6.575677      8.009318
  O      -5.032351     -7.080511      7.073286
  F      -4.822262     -6.981302      9.278724
  H      -0.112083     -2.872583      2.021232
  H      -0.762146      1.324196      2.642064
  H      -2.930368      0.815043      3.744505
  H      -6.325082     -4.826356      5.880651
  H     -10.044783     -2.746650      5.169415
  H      -9.629651     -2.929467      2.706536
  H      -1.438824     -3.687390      5.982096
  H      -1.979106     -3.367125     10.257845
  H      -3.622109     -5.235510     10.165073
