92
Coordinates from ORCA-job /scratch/magstr/orcajob__5655523-vY2A/orca E -7094.060615596583
  N      -3.622057     -3.554350      2.142430
  C      -3.158072     -4.433726      1.093194
  C      -2.646735     -5.740090      1.703975
  N      -3.507972     -6.151642      2.806710
  C      -4.737820     -6.772000      2.327325
  C      -5.845877     -6.622469      3.373314
  N      -5.814667     -5.281339      3.914478
  Mo     -4.055154     -4.417486      3.844382
  N      -2.518494     -4.901013      4.976910
  C      -1.884354     -6.158792      4.649256
  C      -2.803454     -6.999773      3.758894
  H      -1.658396     -6.757426      5.544607
  H      -0.919141     -5.993185      4.130980
  H      -3.555619     -7.463521      4.400166
  H      -2.235157     -7.794719      3.250031
  H      -6.803153     -6.850892      2.882593
  H      -5.710722     -7.377635      4.169950
  H      -5.049283     -6.225074      1.433303
  H      -4.577821     -7.829129      2.062685
  H      -2.333179     -3.991629      0.516502
  H      -3.969814     -4.650582      0.371447
  H      -1.655991     -5.547952      2.119496
  H      -2.565214     -6.530113      0.941020
  C      -3.907940     -1.792817      0.371384
  C      -3.610476     -2.154093      1.834242
  C      -2.289487     -1.447572      2.307366
  C      -1.050790     -2.072425      1.762517
  C      -0.472962     -3.145841      2.437352
  C       0.657527     -3.765345      1.942393
  C       1.247236     -3.325423      0.760686
  C       2.481670     -3.978345      0.238659
  Cl      3.954000     -3.184506      0.943253
  C       0.682649     -2.242229      0.094839
  C      -0.450859     -1.625069      0.589182
  C      -7.896559     -5.643932      5.253335
  C      -7.091681     -4.753703      4.292569
  C      -7.956390     -4.394301      3.038038
  C      -8.999846     -3.377801      3.359035
  C     -10.309135     -3.744499      3.654081
  C     -11.255723     -2.793784      3.985926
  C     -10.920213     -1.444772      4.029611
  C     -11.938930     -0.420266      4.398420
  Cl    -11.974012     -0.200223      6.198451
  C      -9.610734     -1.072802      3.741371
  C      -8.668787     -2.026206      3.409474
  C      -0.534106     -4.451802      6.457582
  C      -2.027183     -4.246880      6.156398
  C      -2.873771     -4.594922      7.436968
  C      -3.117709     -6.056576      7.591043
  C      -2.315350     -6.861926      8.393374
  C      -2.544964     -8.221698      8.484048
  C      -3.594021     -8.809628      7.784367
  C      -3.826119    -10.280343      7.854237
  Cl     -2.940848    -11.104217      6.500885
  C      -4.402568     -8.004379      6.987675
  C      -4.170125     -6.646121      6.892638
  H      -4.813714     -2.297594      0.041432
  H      -4.063025     -0.719418      0.283268
  H      -3.091982     -2.076859     -0.287715
  H      -4.409041     -1.697675      2.438964
  H      -2.344877     -0.395249      2.023511
  H      -2.266828     -1.527452      3.397044
  H      -0.938878     -3.493115      3.350967
  H       1.099330     -4.597064      2.474604
  H       2.580985     -3.871606     -0.840413
  H       2.549050     -5.025872      0.528360
  H       1.139344     -1.881370     -0.816214
  H      -0.871677     -0.781903      0.059595
  H      -8.788069     -5.116650      5.585737
  H      -8.201466     -6.570698      4.772271
  H      -7.293107     -5.889471      6.125201
  H      -6.889368     -3.808386      4.814506
  H      -7.263264     -3.997947      2.290295
  H      -8.421122     -5.299598      2.644993
  H     -10.592873     -4.786649      3.615831
  H     -12.268499     -3.098034      4.209905
  H     -11.706069      0.560596      3.987252
  H     -12.947442     -0.722808      4.120890
  H      -9.335927     -0.027983      3.771746
  H      -7.658810     -1.724663      3.168201
  H      -0.225964     -3.776099      7.252987
  H       0.063078     -4.230910      5.575265
  H      -0.324846     -5.470915      6.772426
  H      -2.170948     -3.165657      5.998849
  H      -3.838398     -4.093888      7.329558
  H      -2.358715     -4.192829      8.310578
  H      -1.501202     -6.420503      8.951254
  H      -1.908338     -8.835919      9.105652
  H      -4.874279    -10.542481      7.718836
  H      -3.435532    -10.720020      8.770470
  H      -5.222171     -8.455148      6.444436
  H      -4.788136     -6.021517      6.256311
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5655523-vY2A/orca E -7094.071780759803
  N      -3.603669     -3.570668      2.124600
  C      -3.136945     -4.447401      1.047507
  C      -2.625737     -5.758962      1.644425
  N      -3.502242     -6.192927      2.759559
  C      -4.752342     -6.812755      2.264814
  C      -5.864787     -6.673335      3.307244
  N      -5.830235     -5.323356      3.864554
  Mo     -4.058426     -4.460981      3.816373
  N      -2.530108     -4.964173      4.968817
  C      -1.876794     -6.225959      4.623000
  C      -2.790243     -7.060488      3.723028
  H      -1.648531     -6.839004      5.510801
  H      -0.907399     -6.050356      4.109381
  H      -3.546326     -7.540438      4.357351
  H      -2.216461     -7.850096      3.203218
  H      -6.822041     -6.897091      2.803932
  H      -5.741596     -7.442525      4.096709
  H      -5.057054     -6.255770      1.368563
  H      -4.586481     -7.869007      1.987424
  H      -2.306112     -4.004346      0.473241
  H      -3.946012     -4.656447      0.315433
  H      -1.627794     -5.573870      2.063160
  H      -2.542943     -6.545278      0.871955
  C      -3.917613     -1.769319      0.383353
  C      -3.600427     -2.145721      1.840976
  C      -2.286559     -1.429456      2.328829
  C      -1.024070     -2.022687      1.780883
  C      -0.408604     -3.090782      2.451742
  C       0.728333     -3.698451      1.932824
  C       1.291893     -3.250410      0.732873
  C       2.519596     -3.899121      0.183716
  Cl      4.030435     -3.113354      0.844910
  C       0.698661     -2.167388      0.074570
  C      -0.441772     -1.561456      0.593228
  C      -7.912769     -5.644421      5.223960
  C      -7.112173     -4.766225      4.248179
  C      -7.984200     -4.386505      2.999815
  C      -9.027335     -3.359102      3.324563
  C     -10.349876     -3.717244      3.615850
  C     -11.294291     -2.754900      3.959904
  C     -10.943679     -1.402112      4.022026
  C     -11.953878     -0.369607      4.404771
  Cl    -12.003748     -0.145306      6.216242
  C      -9.624081     -1.037080      3.731584
  C      -8.683730     -2.001327      3.387110
  C      -0.536552     -4.476630      6.430232
  C      -2.038756     -4.287986      6.158349
  C      -2.866782     -4.615927      7.462929
  C      -3.123944     -6.077334      7.674106
  C      -2.269807     -6.882249      8.438268
  C      -2.494435     -8.251134      8.556259
  C      -3.594914     -8.847338      7.930474
  C      -3.813845    -10.322107      8.008455
  Cl     -3.044266    -11.155246      6.575392
  C      -4.472111     -8.039947      7.198599
  C      -4.240913     -6.675940      7.070693
  H      -4.829961     -2.281891      0.049218
  H      -4.084487     -0.686998      0.308573
  H      -3.099491     -2.037662     -0.296775
  H      -4.403413     -1.702904      2.459782
  H      -2.360491     -0.365629      2.059501
  H      -2.269133     -1.516426      3.425579
  H      -0.854464     -3.450582      3.380855
  H       1.194828     -4.532289      2.462268
  H       2.589837     -3.797639     -0.903985
  H       2.588969     -4.953262      0.471781
  H       1.137543     -1.798295     -0.854504
  H      -0.891645     -0.719683      0.063843
  H      -8.805433     -5.106656      5.567368
  H      -8.234556     -6.579223      4.745638
  H      -7.298385     -5.894922      6.099542
  H      -6.892270     -3.817225      4.770928
  H      -7.288487     -3.991331      2.245306
  H      -8.459466     -5.292383      2.596734
  H     -10.645711     -4.766769      3.565434
  H     -12.320297     -3.054767      4.182235
  H     -11.712162      0.616062      3.994494
  H     -12.969842     -0.659906      4.118408
  H      -9.336993      0.015421      3.773281
  H      -7.660543     -1.701911      3.148997
  H      -0.217788     -3.786598      7.221548
  H       0.051145     -4.256423      5.529005
  H      -0.307152     -5.499753      6.753667
  H      -2.191231     -3.204549      5.993599
  H      -3.834592     -4.101033      7.373776
  H      -2.322864     -4.192109      8.319331
  H      -1.406721     -6.433421      8.933413
  H      -1.806465     -8.868488      9.137217
  H      -4.874882    -10.587909      7.962605
  H      -3.348624    -10.766999      8.893754
  H      -5.341457     -8.495385      6.718826
  H      -4.915957     -6.053753      6.479902
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5655523-vY2A/orca E -7094.073547200566
  N      -3.581256     -3.566438      2.129044
  C      -3.108931     -4.464999      1.059880
  C      -2.605813     -5.765400      1.682495
  N      -3.498766     -6.184343      2.806673
  C      -4.758682     -6.811024      2.310590
  C      -5.874175     -6.659715      3.345374
  N      -5.837460     -5.296891      3.886183
  Mo     -4.059004     -4.430010      3.835456
  N      -2.536806     -4.930982      5.010248
  C      -1.878172     -6.201873      4.684116
  C      -2.794193     -7.043983      3.798274
  H      -1.656889     -6.804265      5.582465
  H      -0.904933     -6.036714      4.174251
  H      -3.564145     -7.507114      4.430558
  H      -2.226182     -7.846805      3.291349
  H      -6.829910     -6.888101      2.837558
  H      -5.761790     -7.421664      4.144191
  H      -5.049770     -6.265411      1.401596
  H      -4.583969     -7.869853      2.047006
  H      -2.269113     -4.036123      0.485053
  H      -3.910076     -4.681063      0.321342
  H      -1.611279     -5.581756      2.112874
  H      -2.518944     -6.568688      0.927379
  C      -3.895839     -1.786608      0.366199
  C      -3.569961     -2.137080      1.826910
  C      -2.251720     -1.435485      2.308326
  C      -0.990546     -2.048136      1.772531
  C      -0.382407     -3.117284      2.456554
  C       0.750490     -3.745082      1.942782
  C       1.316996     -3.319598      0.731744
  C       2.536344     -3.988154      0.187610
  Cl      4.073679     -3.215575      0.821093
  C       0.727872     -2.240921      0.055734
  C      -0.407612     -1.614286      0.570610
  C      -7.898228     -5.567185      5.282088
  C      -7.117027     -4.716405      4.270331
  C      -8.001072     -4.361620      3.026491
  C      -9.063742     -3.347712      3.341882
  C     -10.384750     -3.724821      3.634089
  C     -11.345944     -2.773686      3.977455
  C     -11.014295     -1.412670      4.039388
  C     -12.039011     -0.394105      4.418277
  Cl    -12.103207     -0.146150      6.233338
  C      -9.697880     -1.027837      3.744110
  C      -8.740512     -1.980668      3.399895
  C      -0.556861     -4.393878      6.471561
  C      -2.061629     -4.233497      6.200910
  C      -2.903682     -4.593405      7.477740
  C      -3.142232     -6.065703      7.645721
  C      -2.287460     -6.881532      8.404206
  C      -2.485037     -8.262095      8.471077
  C      -3.550180     -8.864473      7.785866
  C      -3.744232    -10.344633      7.823555
  Cl     -2.910486    -11.158462      6.405664
  C      -4.423517     -8.050551      7.049155
  C      -4.223088     -6.673744      6.980555
  H      -4.819178     -2.294701      0.046871
  H      -4.049304     -0.701146      0.267795
  H      -3.086619     -2.078870     -0.319948
  H      -4.366085     -1.680935      2.446967
  H      -2.312305     -0.370048      2.030727
  H      -2.241478     -1.505315      3.408550
  H      -0.826836     -3.461550      3.394706
  H       1.212030     -4.574594      2.488583
  H       2.600319     -3.906977     -0.903720
  H       2.596025     -5.040442      0.489758
  H       1.168898     -1.888619     -0.881768
  H      -0.852676     -0.774476      0.028976
  H      -8.792822     -5.026285      5.625453
  H      -8.224473     -6.518817      4.833099
  H      -7.270628     -5.794069      6.158180
  H      -6.882299     -3.753742      4.765247
  H      -7.316585     -3.964638      2.260249
  H      -8.463291     -5.281183      2.631351
  H     -10.664667     -4.781475      3.585050
  H     -12.369927     -3.088866      4.200388
  H     -11.813689      0.593317      3.998786
  H     -13.051981     -0.700265      4.131972
  H      -9.425942      0.031481      3.783039
  H      -7.719497     -1.664510      3.162042
  H      -0.250615     -3.705217      7.272997
  H       0.032160     -4.154225      5.572299
  H      -0.304438     -5.417569      6.786888
  H      -2.241224     -3.153153      6.037893
  H      -3.877766     -4.088558      7.377017
  H      -2.387681     -4.175152      8.357498
  H      -1.452981     -6.428656      8.947864
  H      -1.803737     -8.883627      9.060023
  H      -4.799680    -10.628145      7.736668
  H      -3.305851    -10.799748      8.719171
  H      -5.269208     -8.506795      6.524105
  H      -4.898067     -6.048510      6.389719
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5655523-vY2A/orca E -7094.074287194181
  N      -3.555347     -3.546001      2.150103
  C      -3.095401     -4.438267      1.068429
  C      -2.611363     -5.750608      1.676799
  N      -3.514392     -6.174902      2.795134
  C      -4.780233     -6.785895      2.285272
  C      -5.899636     -6.637748      3.313609
  N      -5.853673     -5.281054      3.867284
  Mo     -4.063906     -4.425219      3.843136
  N      -2.557079     -4.969625      5.025992
  C      -1.899449     -6.234901      4.676292
  C      -2.820463     -7.055607      3.779683
  H      -1.677158     -6.852963      5.563415
  H      -0.927894     -6.061353      4.168037
  H      -3.600701     -7.518954      4.396661
  H      -2.261214     -7.855411      3.259681
  H      -6.853386     -6.850891      2.795854
  H      -5.803587     -7.408884      4.104707
  H      -5.053539     -6.228374      1.378817
  H      -4.605557     -7.841587      2.011302
  H      -2.247877     -4.014553      0.501574
  H      -3.896720     -4.631199      0.325423
  H      -1.619124     -5.589927      2.118909
  H      -2.532541     -6.549015      0.916793
  C      -3.866136     -1.746188      0.412708
  C      -3.527642     -2.111210      1.864212
  C      -2.199106     -1.438609      2.344837
  C      -0.949217     -2.050591      1.784385
  C      -0.333192     -3.129692      2.444836
  C       0.788286     -3.755758      1.904217
  C       1.334375     -3.320056      0.687059
  C       2.537691     -3.987879      0.111338
  Cl      4.097086     -3.232716      0.717249
  C       0.736281     -2.232506      0.033379
  C      -0.386870     -1.607592      0.575932
  C      -7.914545     -5.515674      5.261161
  C      -7.127624     -4.680695      4.243836
  C      -8.000617     -4.326039      2.997716
  C      -9.082763     -3.332735      3.310106
  C     -10.403646     -3.732025      3.571251
  C     -11.382929     -2.800511      3.916395
  C     -11.070096     -1.436839      4.011876
  C     -12.113326     -0.439585      4.389171
  Cl    -12.216013     -0.216484      6.208014
  C      -9.753859     -1.029756      3.746887
  C      -8.778444     -1.963015      3.400402
  C      -0.549950     -4.431125      6.439427
  C      -2.058581     -4.268037      6.207448
  C      -2.878511     -4.614500      7.499622
  C      -3.118910     -6.082285      7.695890
  C      -2.230479     -6.897182      8.415666
  C      -2.427199     -8.276950      8.498182
  C      -3.527684     -8.879713      7.871506
  C      -3.720727    -10.357724      7.923778
  Cl     -2.973299    -11.185051      6.462947
  C      -4.440307     -8.064860      7.184396
  C      -4.238284     -6.689463      7.097840
  H      -4.802087     -2.234340      0.102377
  H      -3.999530     -0.658015      0.319481
  H      -3.073712     -2.049340     -0.287341
  H      -4.311080     -1.655851      2.499446
  H      -2.248775     -0.366293      2.093167
  H      -2.180257     -1.527509      3.443109
  H      -0.760181     -3.483827      3.386459
  H       1.255449     -4.590946      2.434035
  H       2.580140     -3.895892     -0.979678
  H       2.600295     -5.043241      0.399760
  H       1.161158     -1.871752     -0.907050
  H      -0.838464     -0.760952      0.052727
  H      -8.812032     -4.973773      5.593961
  H      -8.239451     -6.472014      4.822093
  H      -7.293827     -5.733917      6.142892
  H      -6.878873     -3.717172      4.729267
  H      -7.315592     -3.912208      2.241365
  H      -8.443603     -5.247459      2.586019
  H     -10.667789     -4.790114      3.495961
  H     -12.405512     -3.132624      4.114188
  H     -11.895430      0.557277      3.989951
  H     -13.117276     -0.753080      4.081845
  H      -9.496596      0.030851      3.811081
  H      -7.758826     -1.628894      3.187900
  H      -0.219943     -3.746568      7.234542
  H       0.017326     -4.192379      5.527305
  H      -0.290679     -5.455194      6.746025
  H      -2.240473     -3.189712      6.039294
  H      -3.851443     -4.106195      7.411666
  H      -2.349928     -4.185957      8.366761
  H      -1.368769     -6.444391      8.912911
  H      -1.717539     -8.897389      9.051640
  H      -4.778924    -10.641118      7.899180
  H      -3.232094    -10.812097      8.792713
  H      -5.314610     -8.517547      6.707801
  H      -4.943728     -6.066724      6.542472
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5655523-vY2A/orca E -7094.074619596163
  N      -3.534230     -3.540422      2.171399
  C      -3.087702     -4.440606      1.092611
  C      -2.620483     -5.756464      1.703551
  N      -3.530304     -6.168470      2.820299
  C      -4.799198     -6.770218      2.307480
  C      -5.920563     -6.610177      3.330186
  N      -5.864614     -5.254302      3.878318
  Mo     -4.066050     -4.410626      3.863312
  N      -2.573851     -4.979563      5.056462
  C      -1.921805     -6.244246      4.703513
  C      -2.848535     -7.055533      3.806959
  H      -1.701939     -6.865169      5.589157
  H      -0.950042     -6.073198      4.195430
  H      -3.638284     -7.508272      4.419283
  H      -2.298965     -7.861538      3.286633
  H      -6.873836     -6.815571      2.809173
  H      -5.836290     -7.379776      4.123730
  H      -5.060285     -6.213735      1.397198
  H      -4.627294     -7.827467      2.037831
  H      -2.235554     -4.028357      0.524881
  H      -3.892247     -4.623088      0.351029
  H      -1.628964     -5.609742      2.150920
  H      -2.550973     -6.559729      0.948194
  C      -3.847451     -1.748537      0.429887
  C      -3.495887     -2.106648      1.878103
  C      -2.159467     -1.444802      2.346059
  C      -0.917429     -2.058603      1.773133
  C      -0.290052     -3.130141      2.431978
  C       0.823789     -3.758121      1.880391
  C       1.351543     -3.330633      0.653234
  C       2.544866     -4.001176      0.063471
  Cl      4.113248     -3.240755      0.639632
  C       0.743474     -2.247986      0.001861
  C      -0.372135     -1.621990      0.555443
  C      -7.922148     -5.445367      5.278994
  C      -7.130825     -4.634134      4.247278
  C      -7.998415     -4.290380      2.997742
  C      -9.097210     -3.314035      3.302216
  C     -10.416625     -3.730841      3.536435
  C     -11.412003     -2.814758      3.872405
  C     -11.117382     -1.449028      3.985211
  C     -12.178162     -0.467870      4.350468
  Cl    -12.312948     -0.256091      6.168950
  C      -9.802070     -1.024792      3.747842
  C      -8.810626     -1.942765      3.410470
  C      -0.558260     -4.434316      6.454820
  C      -2.067664     -4.276355      6.234232
  C      -2.881194     -4.630137      7.526344
  C      -3.110978     -6.099396      7.715459
  C      -2.207057     -6.915119      8.412944
  C      -2.389590     -8.296534      8.478224
  C      -3.490667     -8.901072      7.855831
  C      -3.666966    -10.380160      7.888164
  Cl     -2.930133    -11.177421      6.405197
  C      -4.418977     -8.085873      7.192258
  C      -4.231443     -6.708191      7.124316
  H      -4.794479     -2.224131      0.136961
  H      -3.964141     -0.659963      0.325990
  H      -3.071086     -2.070709     -0.278401
  H      -4.269769     -1.645881      2.520362
  H      -2.203454     -0.370834      2.101257
  H      -2.131353     -1.536087      3.443459
  H      -0.702308     -3.479255      3.381078
  H       1.297868     -4.588782      2.409480
  H       2.571967     -3.915685     -1.028129
  H       2.615709     -5.054035      0.357405
  H       1.154193     -1.893047     -0.946187
  H      -0.832090     -0.779668      0.034039
  H      -8.819992     -4.898673      5.600655
  H      -8.247905     -6.408988      4.858199
  H      -7.303958     -5.648389      6.164874
  H      -6.867024     -3.666211      4.714932
  H      -7.315183     -3.865927      2.246039
  H      -8.423913     -5.216469      2.579819
  H     -10.666162     -4.790633      3.446848
  H     -12.433237     -3.160301      4.048920
  H     -11.967240      0.534414      3.962470
  H     -13.173610     -0.791112      4.027544
  H      -9.558447      0.037348      3.825701
  H      -7.792490     -1.594565      3.218721
  H      -0.223973     -3.759779      7.256031
  H       0.001525     -4.182600      5.542850
  H      -0.291733     -5.460162      6.746316
  H      -2.256954     -3.199469      6.066100
  H      -3.856747     -4.127734      7.440133
  H      -2.358677     -4.201142      8.396700
  H      -1.343709     -6.461430      8.904927
  H      -1.667108     -8.917530      9.012713
  H      -4.721272    -10.676596      7.871622
  H      -3.160926    -10.843632      8.741636
  H      -5.292966     -8.538954      6.717510
  H      -4.949635     -6.085431      6.586783
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5655523-vY2A/orca E -7094.074716294512
  N      -3.518573     -3.513356      2.196680
  C      -3.076019     -4.412436      1.117719
  C      -2.617508     -5.731965      1.725637
  N      -3.533606     -6.143647      2.836128
  C      -4.799843     -6.742432      2.315087
  C      -5.926071     -6.581655      3.331874
  N      -5.869882     -5.228289      3.880540
  Mo     -4.068732     -4.386760      3.881406
  N      -2.591825     -4.973761      5.085627
  C      -1.936522     -6.232807      4.726188
  C      -2.860189     -7.037347      3.821706
  H      -1.717191     -6.859360      5.607984
  H      -0.963820     -6.056293      4.221360
  H      -3.655911     -7.488672      4.427489
  H      -2.312479     -7.843485      3.299575
  H      -6.877173     -6.784717      2.806098
  H      -5.847427     -7.352922      4.124638
  H      -5.054361     -6.185102      1.403375
  H      -4.625548     -7.799493      2.045532
  H      -2.220327     -4.002429      0.553508
  H      -3.880581     -4.587037      0.374025
  H      -1.627702     -5.591758      2.179403
  H      -2.548901     -6.534627      0.969522
  C      -3.823856     -1.708812      0.467056
  C      -3.461523     -2.079180      1.908658
  C      -2.107747     -1.449052      2.365679
  C      -0.887049     -2.082323      1.769454
  C      -0.279974     -3.178951      2.403612
  C       0.812571     -3.824525      1.831245
  C       1.339363     -3.389129      0.607205
  C       2.512008     -4.075644     -0.004084
  Cl      4.100566     -3.355950      0.569674
  C       0.750404     -2.282679     -0.020935
  C      -0.344696     -1.640372      0.552683
  C      -7.928071     -5.399682      5.280396
  C      -7.133030     -4.598984      4.243812
  C      -7.995592     -4.258858      2.991163
  C      -9.111635     -3.301186      3.291898
  C     -10.429420     -3.736761      3.495256
  C     -11.441768     -2.837445      3.823454
  C     -11.166410     -1.470085      3.958819
  C     -12.245914     -0.506719      4.314952
  Cl    -12.412983     -0.315925      6.133293
  C      -9.852233     -1.027423      3.753220
  C      -8.843809     -1.928764      3.423907
  C      -0.574966     -4.418097      6.479151
  C      -2.085462     -4.271252      6.263889
  C      -2.894585     -4.636834      7.555867
  C      -3.106793     -6.109149      7.738697
  C      -2.189111     -6.918468      8.424802
  C      -2.352087     -8.302081      8.477050
  C      -3.446297     -8.915869      7.852188
  C      -3.598699    -10.397312      7.866129
  Cl     -2.855985    -11.159844      6.367887
  C      -4.388801     -8.107645      7.201588
  C      -4.221403     -6.727058      7.147814
  H      -4.788086     -2.157609      0.188593
  H      -3.911324     -0.617546      0.363915
  H      -3.068278     -2.052064     -0.253454
  H      -4.219838     -1.610877      2.563969
  H      -2.130300     -0.370724      2.137385
  H      -2.068347     -1.556201      3.461244
  H      -0.692129     -3.535210      3.349960
  H       1.270200     -4.675477      2.342031
  H       2.532587     -3.972977     -1.094268
  H       2.565816     -5.133972      0.272948
  H       1.160334     -1.922294     -0.967234
  H      -0.789666     -0.779286      0.049363
  H      -8.829248     -4.854246      5.594070
  H      -8.249424     -6.368389      4.868014
  H      -7.312194     -5.592321      6.169919
  H      -6.861481     -3.629444      4.703747
  H      -7.313385     -3.818560      2.247527
  H      -8.402729     -5.187650      2.561786
  H     -10.663665     -4.798335      3.387797
  H     -12.461844     -3.197346      3.976072
  H     -12.042309      0.502776      3.942301
  H     -13.232118     -0.839262      3.973937
  H      -9.622985      0.036373      3.849292
  H      -7.826820     -1.565540      3.255801
  H      -0.243332     -3.755004      7.290787
  H      -0.020090     -4.146171      5.570166
  H      -0.297745     -5.446110      6.751897
  H      -2.284999     -3.195756      6.098190
  H      -3.875798     -4.145946      7.468315
  H      -2.381392     -4.204150      8.429948
  H      -1.329758     -6.457710      8.917030
  H      -1.618334     -8.918273      9.001604
  H      -4.647536    -10.712174      7.849099
  H      -3.079593    -10.865122      8.709205
  H      -5.257201     -8.568238      6.724082
  H      -4.950939     -6.109097      6.620279
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5655523-vY2A/orca E -7094.074786813306
  N      -3.517264     -3.523067      2.201388
  C      -3.087244     -4.429214      1.124216
  C      -2.636274     -5.750252      1.733951
  N      -3.552196     -6.152174      2.847310
  C      -4.821419     -6.747635      2.330904
  C      -5.945796     -6.575003      3.348464
  N      -5.881601     -5.219418      3.887877
  Mo     -4.075465     -4.388546      3.887226
  N      -2.608227     -4.986102      5.096923
  C      -1.954623     -6.244727      4.736059
  C      -2.881748     -7.047249      3.833191
  H      -1.733493     -6.871904      5.616961
  H      -0.982668     -6.069308      4.228729
  H      -3.678526     -7.493300      4.441733
  H      -2.339080     -7.857428      3.312085
  H      -6.898873     -6.777214      2.825771
  H      -5.868910     -7.342429      4.145512
  H      -5.075906     -6.194953      1.416194
  H      -4.652389     -7.807145      2.067429
  H      -2.232648     -4.027215      0.552647
  H      -3.898215     -4.600923      0.386466
  H      -1.644059     -5.615337      2.183961
  H      -2.575565     -6.555716      0.980013
  C      -3.830347     -1.731033      0.461646
  C      -3.460618     -2.090751      1.903890
  C      -2.106418     -1.452292      2.351615
  C      -0.881807     -2.079992      1.756527
  C      -0.254430     -3.156461      2.405024
  C       0.844987     -3.794734      1.837333
  C       1.359476     -3.370434      0.604341
  C       2.541368     -4.046502     -0.001313
  Cl      4.118492     -3.288266      0.554635
  C       0.750623     -2.282918     -0.037945
  C      -0.351188     -1.648220      0.530859
  C      -7.938097     -5.359671      5.293461
  C      -7.138517     -4.575752      4.247702
  C      -8.000309     -4.239156      2.993565
  C      -9.117677     -3.281089      3.289160
  C     -10.437342     -3.715340      3.481809
  C     -11.451290     -2.814840      3.801657
  C     -11.175683     -1.447716      3.938815
  C     -12.257322     -0.483238      4.286201
  Cl    -12.433918     -0.289808      6.103511
  C      -9.859336     -1.006524      3.744437
  C      -8.849295     -1.909095      3.423895
  C      -0.589583     -4.423706      6.485971
  C      -2.101179     -4.284816      6.275080
  C      -2.905761     -4.659210      7.568268
  C      -3.101449     -6.134391      7.747913
  C      -2.173985     -6.934559      8.431739
  C      -2.319523     -8.320098      8.478467
  C      -3.404818     -8.945295      7.849270
  C      -3.536702    -10.428971      7.853912
  Cl     -2.782050    -11.167986      6.349755
  C      -4.357037     -8.146845      7.201291
  C      -4.207855     -6.763794      7.153903
  H      -4.799772     -2.176182      0.194760
  H      -3.911086     -0.640242      0.348087
  H      -3.082249     -2.086596     -0.260835
  H      -4.217152     -1.620174      2.559744
  H      -2.134941     -0.375296      2.117721
  H      -2.063030     -1.553159      3.447724
  H      -0.654831     -3.502238      3.360408
  H       1.318083     -4.630544      2.359215
  H       2.556273     -3.960641     -1.093086
  H       2.616402     -5.098989      0.292546
  H       1.150960     -1.930836     -0.991621
  H      -0.811081     -0.801405      0.016576
  H      -8.837392     -4.807724      5.601136
  H      -8.262901     -6.332138      4.892447
  H      -7.322010     -5.543754      6.184755
  H      -6.856028     -3.604407      4.697450
  H      -7.317664     -3.799840      2.249533
  H      -8.405500     -5.169412      2.565581
  H     -10.671472     -4.776949      3.373308
  H     -12.473083     -3.173474      3.946489
  H     -12.051537      0.525856      3.913555
  H     -13.241842     -0.816420      3.940906
  H      -9.629661      0.057131      3.842503
  H      -7.830537     -1.546821      3.263724
  H      -0.260426     -3.770445      7.306552
  H      -0.038993     -4.134153      5.579494
  H      -0.304068     -5.453792      6.742317
  H      -2.307690     -3.210093      6.112444
  H      -3.892358     -4.179179      7.479656
  H      -2.398531     -4.221868      8.443430
  H      -1.320816     -6.464848      8.926463
  H      -1.578604     -8.929146      9.001600
  H      -4.580809    -10.759030      7.833330
  H      -3.010719    -10.895619      8.693397
  H      -5.218329     -8.617500      6.720425
  H      -4.944953     -6.152651      6.628756
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5655523-vY2A/orca E -7094.074817746125
  N      -3.515993     -3.521197      2.206554
  C      -3.085648     -4.426027      1.127645
  C      -2.632695     -5.747310      1.735947
  N      -3.548691     -6.151957      2.848705
  C      -4.816815     -6.749238      2.331086
  C      -5.942435     -6.577819      3.348248
  N      -5.880204     -5.221625      3.887301
  Mo     -4.075194     -4.390054      3.890011
  N      -2.612554     -4.987558      5.103686
  C      -1.953497     -6.243416      4.740605
  C      -2.876658     -7.047137      3.834026
  H      -1.731032     -6.872189      5.619996
  H      -0.981472     -6.063541      4.234900
  H      -3.671910     -7.497096      4.441738
  H      -2.330585     -7.854815      3.312765
  H      -6.895018     -6.782281      2.825361
  H      -5.863942     -7.345070      4.145398
  H      -5.072866     -6.197045      1.416483
  H      -4.647428     -7.808642      2.067715
  H      -2.232298     -4.022930      0.554957
  H      -3.897241     -4.598701      0.390721
  H      -1.640306     -5.610488      2.185258
  H      -2.570081     -6.551018      0.980272
  C      -3.832652     -1.725710      0.470196
  C      -3.459856     -2.088471      1.911245
  C      -2.103979     -1.450415      2.355767
  C      -0.881802     -2.076164      1.752881
  C      -0.252060     -3.156323      2.393792
  C       0.844203     -3.793245      1.817698
  C       1.352802     -3.364136      0.583721
  C       2.531531     -4.038545     -0.030516
  Cl      4.111697     -3.282212      0.519886
  C       0.741526     -2.273424     -0.051143
  C      -0.357036     -1.639974      0.525950
  C      -7.939017     -5.363430      5.289301
  C      -7.137977     -4.578503      4.245385
  C      -7.998384     -4.241120      2.990052
  C      -9.113596     -3.279666      3.283543
  C     -10.434755     -3.710333      3.475833
  C     -11.446770     -2.806505      3.793821
  C     -11.167540     -1.439789      3.929547
  C     -12.247126     -0.472042      4.275403
  Cl    -12.422743     -0.274767      6.092526
  C      -9.849753     -1.002085      3.735462
  C      -8.841671     -1.907912      3.416697
  C      -0.600644     -4.421779      6.500771
  C      -2.112335     -4.288357      6.285683
  C      -2.918688     -4.668469      7.576481
  C      -3.108248     -6.144804      7.755779
  C      -2.177698     -6.940536      8.441130
  C      -2.318135     -8.326834      8.490193
  C      -3.401538     -8.956985      7.862237
  C      -3.529067    -10.441495      7.870499
  Cl     -2.773201    -11.181805      6.367353
  C      -4.356943     -8.163021      7.212862
  C      -4.212851     -6.779257      7.162762
  H      -4.804187     -2.167842      0.205340
  H      -3.910666     -0.634398      0.358856
  H      -3.087144     -2.082409     -0.254536
  H      -4.214508     -1.618123      2.569479
  H      -2.134323     -0.372918      2.124544
  H      -2.055778     -1.555069      3.451402
  H      -0.648314     -3.505831      3.349678
  H       1.319324     -4.632058      2.333044
  H       2.540350     -3.949121     -1.122125
  H       2.607383     -5.092086      0.259554
  H       1.137107     -1.918027     -1.005689
  H      -0.819368     -0.791290      0.016763
  H      -8.839241     -4.811850      5.595365
  H      -8.262017     -6.336186      4.887272
  H      -7.323860     -5.546812      6.181647
  H      -6.857092     -3.607310      4.696662
  H      -7.314004     -3.804217      2.246121
  H      -8.405530     -5.171278      2.563354
  H     -10.671569     -4.771594      3.368837
  H     -12.469748     -3.162135      3.938437
  H     -12.039034      0.535741      3.900320
  H     -13.232253     -0.804036      3.930538
  H      -9.617411      0.061177      3.832562
  H      -7.821673     -1.548637      3.256959
  H      -0.277580     -3.772279      7.326863
  H      -0.048706     -4.123168      5.597912
  H      -0.310949     -5.452414      6.750749
  H      -2.322405     -3.213736      6.126504
  H      -3.907354     -4.192904      7.485730
  H      -2.414294     -4.229160      8.452232
  H      -1.326362     -6.466737      8.935304
  H      -1.575447     -8.932354      9.015091
  H      -4.572420    -10.774165      7.851753
  H      -3.001360    -10.904268      8.711119
  H      -5.217109     -8.638376      6.734309
  H      -4.952723     -6.171203      6.637778
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5655523-vY2A/orca E -7094.074841889349
  N      -3.519288     -3.511311      2.206244
  C      -3.089588     -4.415729      1.125788
  C      -2.634692     -5.736803      1.733353
  N      -3.551541     -6.143887      2.844918
  C      -4.817874     -6.744001      2.325535
  C      -5.945173     -6.573331      3.341951
  N      -5.885425     -5.216121      3.878939
  Mo     -4.082272     -4.383201      3.886571
  N      -2.629700     -4.982673      5.108486
  C      -1.960846     -6.232893      4.741477
  C      -2.877878     -7.038911      3.829990
  H      -1.734886     -6.863838      5.618332
  H      -0.989465     -6.044677      4.237615
  H      -3.671430     -7.494019      4.436286
  H      -2.326968     -7.843126      3.308783
  H      -6.897189     -6.781742      2.819489
  H      -5.863873     -7.339428      4.140007
  H      -5.075575     -6.193405      1.410424
  H      -4.647648     -7.803519      2.063574
  H      -2.238117     -4.012369      0.550545
  H      -3.902695     -4.589901      0.390834
  H      -1.642507     -5.597535      2.182680
  H      -2.569247     -6.538789      0.976101
  C      -3.834519     -1.713385      0.472035
  C      -3.460297     -2.078683      1.912388
  C      -2.101313     -1.445193      2.354767
  C      -0.882212     -2.079992      1.754560
  C      -0.259872     -3.162734      2.399048
  C       0.832392     -3.809021      1.825169
  C       1.344243     -3.387054      0.589885
  C       2.519242     -4.070828     -0.021693
  Cl      4.103509     -3.319465      0.524422
  C       0.740335     -2.294292     -0.048828
  C      -0.354301     -1.651507      0.525947
  C      -7.942725     -5.357666      5.282321
  C      -7.143113     -4.572919      4.237222
  C      -8.005080     -4.236152      2.982647
  C      -9.117969     -3.271891      3.276161
  C     -10.440389     -3.699106      3.468797
  C     -11.449963     -2.792259      3.787302
  C     -11.166732     -1.426272      3.923368
  C     -12.243791     -0.455714      4.270211
  Cl    -12.413906     -0.254450      6.087581
  C      -9.847687     -0.991923      3.728926
  C      -8.842133     -1.900654      3.409528
  C      -0.626434     -4.401085      6.510170
  C      -2.139711     -4.285383      6.295139
  C      -2.942538     -4.681762      7.583430
  C      -3.109479     -6.161378      7.759971
  C      -2.164686     -6.943379      8.442099
  C      -2.283912     -8.331903      8.490863
  C      -3.359995     -8.977803      7.866074
  C      -3.466555    -10.464365      7.875498
  Cl     -2.706654    -11.194541      6.369228
  C      -4.329486     -8.198046      7.219906
  C      -4.206655     -6.812012      7.169784
  H      -4.811107     -2.146716      0.210763
  H      -3.902631     -0.621352      0.360560
  H      -3.094301     -2.077751     -0.254311
  H      -4.211845     -1.605914      2.572513
  H      -2.126700     -0.368547      2.119317
  H      -2.053757     -1.547471      3.450688
  H      -0.658898     -3.506480      3.355965
  H       1.301961     -4.649744      2.342600
  H       2.527606     -3.986862     -1.113774
  H       2.589491     -5.123312      0.273659
  H       1.138361     -1.944788     -1.004617
  H      -0.811135     -0.801927      0.013187
  H      -8.844194     -4.807435      5.587499
  H      -8.262843     -6.332067      4.881823
  H      -7.326112     -5.537327      6.174584
  H      -6.862412     -3.601426      4.688180
  H      -7.321095     -3.801443      2.236990
  H      -8.414292     -5.166845      2.558840
  H     -10.680065     -4.759823      3.362137
  H     -12.474042     -3.144799      3.932202
  H     -12.034802      0.550789      3.892091
  H     -13.230163     -0.787128      3.928278
  H      -9.612418      0.070711      3.826532
  H      -7.820988     -1.544380      3.249903
  H      -0.313262     -3.759743      7.346478
  H      -0.078804     -4.080369      5.612043
  H      -0.321956     -5.431433      6.743568
  H      -2.362791     -3.212210      6.143342
  H      -3.938286     -4.221397      7.491194
  H      -2.445122     -4.236232      8.459946
  H      -1.319110     -6.456799      8.933795
  H      -1.531039     -8.926548      9.013787
  H      -4.505433    -10.811040      7.861694
  H      -2.929002    -10.918820      8.714453
  H      -5.183988     -8.687473      6.745247
  H      -4.957697     -6.214213      6.648898
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5655523-vY2A/orca E -7094.074852247525
  N      -3.517578     -3.510151      2.211958
  C      -3.087553     -4.415201      1.131799
  C      -2.633838     -5.736447      1.739981
  N      -3.553025     -6.143590      2.849658
  C      -4.818352     -6.743751      2.327917
  C      -5.947405     -6.572385      3.342533
  N      -5.888082     -5.214853      3.878233
  Mo     -4.085327     -4.382652      3.890503
  N      -2.641832     -4.985995      5.119603
  C      -1.967815     -6.233044      4.750842
  C      -2.881014     -7.039177      3.835571
  H      -1.741236     -6.865410      5.626418
  H      -0.996230     -6.040266      4.249187
  H      -3.675410     -7.496202      4.439381
  H      -2.327581     -7.841885      3.314855
  H      -6.898709     -6.781648      2.819134
  H      -5.866603     -7.337751      4.141391
  H      -5.074485     -6.193586      1.412140
  H      -4.648137     -7.803495      2.067001
  H      -2.235919     -4.012667      0.556300
  H      -3.900729     -4.589476      0.397000
  H      -1.642554     -5.597199      2.191236
  H      -2.566721     -6.537983      0.982384
  C      -3.838109     -1.713068      0.477539
  C      -3.459585     -2.077807      1.916964
  C      -2.099589     -1.443338      2.355104
  C      -0.882493     -2.076894      1.749703
  C      -0.256394     -3.159210      2.391144
  C       0.833528     -3.804793      1.812126
  C       1.339034     -3.382644      0.574327
  C       2.511162     -4.066053     -0.043016
  Cl      4.097787     -3.312164      0.492700
  C       0.731427     -2.290266     -0.061522
  C      -0.360755     -1.648138      0.518554
  C      -7.945204     -5.351926      5.281880
  C      -7.145355     -4.570083      4.234737
  C      -8.006921     -4.235915      2.979327
  C      -9.116738     -3.267253      3.269703
  C     -10.440766     -3.689205      3.462549
  C     -11.447229     -2.777833      3.778078
  C     -11.159089     -1.412586      3.910819
  C     -12.232920     -0.437260      4.254250
  Cl    -12.400592     -0.226913      6.070793
  C      -9.838358     -0.983481      3.716178
  C      -8.835988     -1.896671      3.399753
  C      -0.644955     -4.395578      6.526224
  C      -2.158796     -4.290117      6.309534
  C      -2.962015     -4.696029      7.594516
  C      -3.115630     -6.177255      7.769186
  C      -2.163541     -6.950858      8.450715
  C      -2.269330     -8.340478      8.497893
  C      -3.338979     -8.995815      7.872012
  C      -3.431923    -10.483311      7.880553
  Cl     -2.666036    -11.205969      6.373826
  C      -4.315668     -8.224752      7.226208
  C      -4.206349     -6.837591      7.177827
  H      -4.816838     -2.143956      0.220408
  H      -3.903465     -0.620977      0.365142
  H      -3.101488     -2.080438     -0.250881
  H      -4.209315     -1.604839      2.579006
  H      -2.126789     -0.366691      2.120041
  H      -2.047965     -1.546356      3.450754
  H      -0.650782     -3.503228      3.349784
  H       1.306169     -4.645308      2.327028
  H       2.513019     -3.983759     -1.135250
  H       2.584105     -5.118002      0.253584
  H       1.124555     -1.940600     -1.019243
  H      -0.820629     -0.798995      0.007847
  H      -8.847091     -4.801294      5.585024
  H      -8.264288     -6.327786      4.884223
  H      -7.328418     -5.528214      6.174679
  H      -6.864023     -3.597739      4.683488
  H      -7.322153     -3.805944      2.231648
  H      -8.418785     -5.167273      2.559601
  H     -10.684243     -4.749280      3.358323
  H     -12.472732     -3.126125      3.923033
  H     -12.021360      0.566815      3.871146
  H     -13.220489     -0.767536      3.914715
  H      -9.599314      0.078522      3.811196
  H      -7.813445     -1.544605      3.239837
  H      -0.337950     -3.759393      7.368726
  H      -0.099109     -4.062293      5.631615
  H      -0.332154     -5.425506      6.750128
  H      -2.389369     -3.217928      6.161531
  H      -3.961639     -4.245006      7.498685
  H      -2.471478     -4.246517      8.472861
  H      -1.322826     -6.456535      8.942890
  H      -1.511027     -8.928544      9.020345
  H      -4.467702    -10.839131      7.867137
  H      -2.890007    -10.933059      8.719225
  H      -5.164855     -8.722582      6.750820
  H      -4.962748     -6.246166      6.657601
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5655523-vY2A/orca E -7094.074864484657
  N      -3.518666     -3.508625      2.210797
  C      -3.086695     -4.414674      1.131917
  C      -2.634249     -5.735356      1.742083
  N      -3.557027     -6.142546      2.848759
  C      -4.820946     -6.742462      2.323237
  C      -5.952606     -6.570841      3.334848
  N      -5.894090     -5.213191      3.870029
  Mo     -4.092351     -4.381092      3.887910
  N      -2.660935     -4.988715      5.127043
  C      -1.980419     -6.232046      4.757314
  C      -2.887959     -7.038369      3.836710
  H      -1.754380     -6.865777      5.631945
  H      -1.008030     -6.033709      4.259647
  H      -3.684341     -7.497833      4.436015
  H      -2.330612     -7.839010      3.317072
  H      -6.902736     -6.780406      2.809510
  H      -5.873254     -7.335601      4.134467
  H      -5.073832     -6.192156      1.406690
  H      -4.650329     -7.802343      2.063161
  H      -2.234244     -4.012952      0.557177
  H      -3.898927     -4.589635      0.396322
  H      -1.644840     -5.595623      2.197189
  H      -2.563877     -6.536830      0.984680
  C      -3.842238     -1.714923      0.473553
  C      -3.462585     -2.076899      1.913391
  C      -2.103526     -1.439462      2.350361
  C      -0.886045     -2.073510      1.746723
  C      -0.258798     -3.153293      2.391056
  C       0.830511     -3.800466      1.812994
  C       1.334225     -3.382560      0.573061
  C       2.504793     -4.068780     -0.043849
  Cl      4.092922     -3.311904      0.482694
  C       0.725843     -2.292298     -0.065569
  C      -0.365653     -1.648531      0.513790
  C      -7.948085     -5.349040      5.278187
  C      -7.151221     -4.568829      4.227418
  C      -8.015904     -4.237968      2.973446
  C      -9.118695     -3.261356      3.263443
  C     -10.444429     -3.673941      3.463847
  C     -11.443603     -2.754784      3.779828
  C     -11.146185     -1.390953      3.905373
  C     -12.212197     -0.407281      4.249013
  Cl    -12.366744     -0.182503      6.064817
  C      -9.823644     -0.971181      3.703041
  C      -8.828665     -1.892053      3.386217
  C      -0.674111     -4.386040      6.542237
  C      -2.188291     -4.294307      6.321637
  C      -2.993443     -4.712775      7.600965
  C      -3.124666     -6.195979      7.775790
  C      -2.162024     -6.953503      8.460401
  C      -2.244751     -8.344552      8.507646
  C      -3.301328     -9.017475      7.878517
  C      -3.370411    -10.506163      7.888373
  Cl     -2.589699    -11.219155      6.385088
  C      -4.288368     -8.262935      7.228934
  C      -4.202201     -6.874310      7.180899
  H      -4.821015     -2.146393      0.217919
  H      -3.907686     -0.623074      0.359244
  H      -3.106035     -2.083675     -0.254529
  H      -4.212755     -1.603844      2.574906
  H      -2.132191     -0.363621      2.111925
  H      -2.052076     -1.539184      3.446263
  H      -0.652321     -3.494431      3.351016
  H       1.304153     -4.639086      2.329968
  H       2.503329     -3.992617     -1.136520
  H       2.578601     -5.119070      0.258340
  H       1.117731     -1.945664     -1.024836
  H      -0.826159     -0.801084      0.000930
  H      -8.849858     -4.798519      5.581795
  H      -8.266752     -6.326211      4.883616
  H      -7.328996     -5.522332      6.169916
  H      -6.869705     -3.595505      4.673863
  H      -7.332060     -3.816333      2.220235
  H      -8.434771     -5.169613      2.561473
  H     -10.695296     -4.732776      3.365001
  H     -12.470669     -3.095835      3.930555
  H     -11.997697      0.592760      3.857099
  H     -13.203696     -0.734596      3.918223
  H      -9.577378      0.089633      3.792325
  H      -7.804592     -1.547350      3.220349
  H      -0.375565     -3.754092      7.390915
  H      -0.129810     -4.039784      5.651712
  H      -0.351065     -5.414551      6.757706
  H      -2.428878     -3.223664      6.177769
  H      -3.999155     -4.277467      7.497340
  H      -2.515766     -4.254895      8.482118
  H      -1.331162     -6.444869      8.954544
  H      -1.478392     -8.919964      9.032312
  H      -4.400478    -10.878140      7.873311
  H      -2.823601    -10.945831      8.729202
  H      -5.126794     -8.775671      6.750446
  H      -4.966013     -6.295483      6.657609
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5655523-vY2A/orca E -7094.074875151991
  N      -3.518316     -3.507189      2.204420
  C      -3.083240     -4.414082      1.127514
  C      -2.632596     -5.733953      1.740228
  N      -3.559889     -6.141290      2.842929
  C      -4.822267     -6.740334      2.312363
  C      -5.957397     -6.568905      3.319703
  N      -5.899752     -5.211632      3.855866
  Mo     -4.099098     -4.379436      3.880259
  N      -2.681251     -4.992165      5.130934
  C      -1.994526     -6.232055      4.761245
  C      -2.895269     -7.037650      3.833619
  H      -1.771091     -6.867423      5.635297
  H      -1.020370     -6.028549      4.269414
  H      -3.695020     -7.499594      4.426421
  H      -2.333516     -7.836068      3.315316
  H      -6.905881     -6.777279      2.790953
  H      -5.881341     -7.333821      4.119553
  H      -5.070439     -6.189188      1.395056
  H      -4.650807     -7.800138      2.052429
  H      -2.228962     -4.012916      0.555153
  H      -3.893282     -4.589452      0.389651
  H      -1.645759     -5.593723      2.200707
  H      -2.558089     -6.535735      0.983475
  C      -3.842721     -1.717401      0.463563
  C      -3.464098     -2.076073      1.904428
  C      -2.106766     -1.435399      2.342166
  C      -0.887801     -2.069651      1.742213
  C      -0.259552     -3.146286      2.390621
  C       0.830143     -3.794659      1.814965
  C       1.333387     -3.381153      0.573405
  C       2.503377     -4.069944     -0.041451
  Cl      4.092206     -3.309586      0.477215
  C       0.724568     -2.293388     -0.068928
  C      -0.367230     -1.648375      0.508202
  C      -7.947741     -5.349827      5.272571
  C      -7.157002     -4.569712      4.216994
  C      -8.028324     -4.242363      2.966819
  C      -9.122597     -3.257233      3.259955
  C     -10.449310     -3.659803      3.472830
  C     -11.439599     -2.732570      3.792926
  C     -11.132070     -1.370369      3.910154
  C     -12.188352     -0.377956      4.258187
  Cl    -12.322292     -0.138734      6.073558
  C      -9.808428     -0.960579      3.695119
  C      -8.822430     -1.889413      3.374270
  C      -0.707586     -4.380768      6.560102
  C      -2.220880     -4.299233      6.330999
  C      -3.032739     -4.727756      7.602031
  C      -3.140375     -6.212271      7.780369
  C      -2.169575     -6.950542      8.474318
  C      -2.227583     -8.342544      8.524849
  C      -3.266929     -9.035935      7.889505
  C      -3.309791    -10.525456      7.904156
  Cl     -2.506647    -11.231044      6.409817
  C      -4.261982     -8.301040      7.229696
  C      -4.200676     -6.911381      7.178947
  H      -4.819717     -2.152235      0.207108
  H      -3.911273     -0.625965      0.347469
  H      -3.104429     -2.085029     -0.262961
  H      -4.215945     -1.603170      2.564193
  H      -2.136719     -0.360350      2.100301
  H      -2.057269     -1.531184      3.438446
  H      -0.652944     -3.484351      3.351702
  H       1.304637     -4.630817      2.335059
  H       2.499906     -4.000402     -1.134559
  H       2.578113     -5.118411      0.266769
  H       1.116318     -1.949767     -1.029284
  H      -0.828034     -0.802788     -0.007382
  H      -8.848979     -4.800133      5.579222
  H      -8.266667     -6.328069      4.880996
  H      -7.324439     -5.520830      6.161762
  H      -6.875599     -3.595345      4.661128
  H      -7.347642     -3.829812      2.205796
  H      -8.456266     -5.173877      2.564090
  H     -10.708404     -4.717218      3.380415
  H     -12.467611     -3.066193      3.953352
  H     -11.972232      0.617946      3.856727
  H     -13.185242     -0.701589      3.940260
  H      -9.554160      0.098865      3.777752
  H      -7.797416     -1.552413      3.198770
  H      -0.417757     -3.750582      7.413074
  H      -0.161308     -4.027249      5.673752
  H      -0.378330     -5.407850      6.772795
  H      -2.469007     -3.229943      6.189250
  H      -4.044209     -4.309681      7.484955
  H      -2.573149     -4.258884      8.487121
  H      -1.351926     -6.425336      8.972985
  H      -1.455014     -8.902800      9.056673
  H      -4.333083    -10.915489      7.883899
  H      -2.761315    -10.952058      8.750614
  H      -5.086496     -8.830447      6.745360
  H      -4.969974     -6.347859      6.647213
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5655523-vY2A/orca E -7094.074880294350
  N      -3.515509     -3.506409      2.197171
  C      -3.078831     -4.413664      1.121561
  C      -2.629451     -5.733200      1.735576
  N      -3.558830     -6.140241      2.836458
  C      -4.820816     -6.738465      2.303701
  C      -5.957632     -6.566899      3.308838
  N      -5.899989     -5.210059      3.846235
  Mo     -4.099454     -4.378151      3.872846
  N      -2.686618     -4.993008      5.128135
  C      -1.998773     -6.232466      4.759535
  C      -2.896841     -7.037035      3.828541
  H      -1.778073     -6.868572      5.633774
  H      -1.023173     -6.028403      4.270849
  H      -3.698644     -7.499464      4.418158
  H      -2.333695     -7.834968      3.310981
  H      -6.905314     -6.773572      2.777933
  H      -5.884214     -7.332406      4.108381
  H      -5.066744     -6.186886      1.386023
  H      -4.649049     -7.798170      2.043512
  H      -2.223194     -4.012696      0.551037
  H      -3.887239     -4.588939      0.381853
  H      -1.643754     -5.592830      2.198554
  H      -2.553249     -6.535496      0.979486
  C      -3.837701     -1.718074      0.454534
  C      -3.461281     -2.075474      1.896234
  C      -2.104798     -1.434187      2.335712
  C      -0.884601     -2.068700      1.738593
  C      -0.256579     -3.144034      2.389403
  C       0.834166     -3.792652      1.815999
  C       1.338827     -3.380664      0.574521
  C       2.509823     -4.069920     -0.037892
  Cl      4.097760     -3.307739      0.480553
  C       0.730450     -2.293938     -0.069967
  C      -0.362369     -1.648684      0.504856
  C      -7.943072     -5.351719      5.269816
  C      -7.157259     -4.570486      4.211387
  C      -8.034124     -4.244505      2.964682
  C      -9.126013     -3.258075      3.262549
  C     -10.451906     -3.659347      3.482577
  C     -11.439666     -2.731233      3.807856
  C     -11.130421     -1.369302      3.923250
  C     -12.183720     -0.375890      4.277288
  Cl    -12.305752     -0.135121      6.093252
  C      -9.807579     -0.960780      3.700843
  C      -8.824120     -1.890464      3.374871
  C      -0.718976     -4.382817      6.565679
  C      -2.231000     -4.300169      6.330221
  C      -3.049014     -4.728421      7.596987
  C      -3.150950     -6.212882      7.779069
  C      -2.180507     -6.944635      8.480437
  C      -2.232527     -8.336664      8.534962
  C      -3.265287     -9.036822      7.896292
  C      -3.301176    -10.526492      7.915621
  Cl     -2.487330    -11.233401      6.427909
  C      -4.260003     -8.308471      7.228733
  C      -4.204738     -6.918701      7.174125
  H      -4.812967     -2.155634      0.196090
  H      -3.909033     -0.626871      0.337911
  H      -3.097034     -2.083811     -0.270564
  H      -4.214360     -1.602454      2.554499
  H      -2.134481     -0.359323      2.092855
  H      -2.057405     -1.528481      3.432210
  H      -0.650790     -3.480862      3.350616
  H       1.308436     -4.627733      2.338024
  H       2.507409     -4.002612     -1.131144
  H       2.584905     -5.117734      0.272444
  H       1.123397     -1.951338     -1.030202
  H      -0.822782     -0.803822     -0.012267
  H      -8.843878     -4.803053      5.579596
  H      -8.262445     -6.330323      4.879466
  H      -7.316605     -5.522078      6.156924
  H      -6.875948     -3.595637      4.654476
  H      -7.356894     -3.833740      2.199626
  H      -8.465323     -5.175943      2.565281
  H     -10.712530     -4.716540      3.391901
  H     -12.466985     -3.064210      3.973986
  H     -11.969555      0.619612      3.873781
  H     -13.182941     -0.698899      3.966126
  H      -9.551855      0.098437      3.781994
  H      -7.799774     -1.554292      3.193956
  H      -0.431506     -3.750832      7.418118
  H      -0.168762     -4.032604      5.680476
  H      -0.392174     -5.409774      6.782713
  H      -2.478311     -3.230852      6.187068
  H      -4.061521     -4.315251      7.471718
  H      -2.597972     -4.254686      8.483953
  H      -1.368106     -6.414049      8.981962
  H      -1.460361     -8.891775      9.072754
  H      -4.322399    -10.921756      7.891697
  H      -2.754900    -10.947643      8.766229
  H      -5.079510     -8.842846      6.741378
  H      -4.973640     -6.360465      6.636161
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5655523-vY2A/orca E -7094.074882942360
  N      -3.512685     -3.505428      2.191823
  C      -3.075376     -4.412990      1.117083
  C      -2.627139     -5.732559      1.731793
  N      -3.557603     -6.138954      2.831844
  C      -4.819689     -6.736467      2.298300
  C      -5.957536     -6.564141      3.302173
  N      -5.899426     -5.207493      3.840272
  Mo     -4.098419     -4.376649      3.867527
  N      -2.687376     -4.992519      5.124728
  C      -2.000118     -6.232533      4.757379
  C      -2.897261     -7.036198      3.824597
  H      -1.781933     -6.869140      5.631940
  H      -1.023305     -6.029649      4.270559
  H      -3.700159     -7.498419      4.412953
  H      -2.333955     -7.834379      3.307592
  H      -6.904733     -6.769217      2.769681
  H      -5.886378     -7.330185      4.101433
  H      -5.064824     -6.185040      1.380270
  H      -4.648218     -7.796200      2.038077
  H      -2.218787     -4.012307      0.547686
  H      -3.882667     -4.588062      0.376016
  H      -1.641797     -5.592130      2.195680
  H      -2.550354     -6.535294      0.976205
  C      -3.831722     -1.717271      0.448410
  C      -3.457320     -2.074528      1.890684
  C      -2.100761     -1.434229      2.331433
  C      -0.880096     -2.069488      1.735875
  C      -0.253115     -3.144869      2.387792
  C       0.838290     -3.793884      1.815850
  C       1.344675     -3.382247      0.574943
  C       2.516746     -4.071495     -0.035629
  Cl      4.103604     -3.308618      0.485185
  C       0.737280     -2.295539     -0.070595
  C      -0.356184     -1.649900      0.502619
  C      -7.939219     -5.351299      5.268792
  C      -7.156583     -4.569443      4.208494
  C      -8.037329     -4.244208      2.964150
  C      -9.129373     -3.258914      3.265674
  C     -10.454257     -3.661907      3.488862
  C     -11.442233     -2.735287      3.817971
  C     -11.134266     -1.373107      3.934145
  C     -12.187531     -0.381320      4.292983
  Cl    -12.303671     -0.143681      6.109837
  C      -9.812479     -0.962829      3.708340
  C      -8.828783     -1.891017      3.378584
  C      -0.722840     -4.385825      6.567726
  C      -2.233830     -4.299662      6.327795
  C      -3.056150     -4.725989      7.592264
  C      -3.156852     -6.210378      7.776717
  C      -2.188325     -6.939736      8.483377
  C      -2.239431     -8.331720      8.540851
  C      -3.269258     -9.034383      7.900051
  C      -3.303427    -10.524150      7.922530
  Cl     -2.483637    -11.232774      6.438839
  C      -4.262174     -8.308403      7.227258
  C      -4.207853     -6.918597      7.169593
  H      -4.806047     -2.156107      0.188323
  H      -3.904426     -0.626137      0.331759
  H      -3.089506     -2.081851     -0.275749
  H      -4.210794     -1.600864      2.547995
  H      -2.129295     -0.359286      2.088669
  H      -2.054741     -1.528467      3.428031
  H      -0.648320     -3.481230      3.348816
  H       1.311625     -4.628965      2.338779
  H       2.516044     -4.004406     -1.128909
  H       2.591711     -5.119227      0.275035
  H       1.131544     -1.953293     -1.030455
  H      -0.815892     -0.805119     -0.015304
  H      -8.839784     -4.803276      5.580485
  H      -8.258883     -6.330219      4.879364
  H      -7.310803     -5.521026      6.154675
  H      -6.875259     -3.594182      4.650679
  H      -7.362744     -3.832687      2.197138
  H      -8.469197     -5.175758      2.565677
  H     -10.713944     -4.719341      3.398014
  H     -12.468634     -3.069867      3.986724
  H     -11.975765      0.615089      3.890430
  H     -13.187495     -0.704831      3.984724
  H      -9.557695      0.096598      3.790078
  H      -7.805333     -1.553327      3.195299
  H      -0.435848     -3.751683      7.418758
  H      -0.169101     -4.040307      5.682823
  H      -0.399941     -5.413011      6.789600
  H      -2.478427     -3.229924      6.183161
  H      -4.068732     -4.314372      7.462137
  H      -2.609567     -4.249888      8.480240
  H      -1.378388     -6.407304      8.986994
  H      -1.468936     -8.884904      9.083090
  H      -4.323939    -10.921109      7.895995
  H      -2.759394    -10.942850      8.775796
  H      -5.079832     -8.844190      6.738288
  H      -4.975549     -6.362366      6.627730
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5655523-vY2A/orca E -6608.401843555736
  N      -3.511068     -3.504741      2.190574
  C      -3.073802     -4.412462      1.116040
  C      -2.626018     -5.732147      1.730917
  N      -3.556888     -6.138220      2.830693
  C      -4.818968     -6.735556      2.296951
  C      -5.957278     -6.562747      3.300376
  N      -5.899055     -5.206035      3.838369
  Mo     -4.097756     -4.375908      3.866061
  N      -2.687619     -4.992364      5.124089
  C      -2.000223     -6.232297      4.756975
  C      -2.897029     -7.035732      3.823517
  H      -1.782746     -6.869272      5.631449
  H      -1.023053     -6.029658      4.270744
  H      -3.700071     -7.497973      4.411710
  H      -2.333688     -7.833988      3.306697
  H      -6.904205     -6.767464      2.767225
  H      -5.886913     -7.328881      4.099634
  H      -5.064103     -6.184495      1.378682
  H      -4.647768     -7.795374      2.036950
  H      -2.217045     -4.012009      0.546707
  H      -3.880870     -4.587534      0.374679
  H      -1.640710     -5.591654      2.194925
  H      -2.549054     -6.534958      0.975434
  C      -3.829543     -1.716593      0.447052
  C      -3.455248     -2.073870      1.889379
  C      -2.098378     -1.434134      2.329963
  C      -0.877886     -2.069762      1.734360
  C      -0.251122     -3.145230      2.386395
  C       0.840204     -3.794550      1.814518
  C       1.346683     -3.383112      0.573586
  C       2.518889     -4.072350     -0.036825
  Cl      4.105480     -3.309002      0.484317
  C       0.739414     -2.296409     -0.072139
  C      -0.353963     -1.650485      0.500952
  C      -7.937390     -5.350248      5.269050
  C      -7.156061     -4.568427      4.207804
  C      -8.038221     -4.243637      2.964280
  C      -9.130628     -3.259006      3.266833
  C     -10.455268     -3.662871      3.490093
  C     -11.443667     -2.736986      3.820154
  C     -11.136367     -1.374715      3.937230
  C     -12.190008     -0.383758      4.297352
  Cl    -12.305308     -0.148033      6.114606
  C      -9.814861     -0.963558      3.711268
  C      -8.830741     -1.891007      3.380572
  C      -0.724466     -4.386534      6.569259
  C      -2.235177     -4.299625      6.327658
  C      -3.059002     -4.725669      7.591225
  C      -3.159210     -6.210099      7.776282
  C      -2.191286     -6.938700      8.484611
  C      -2.242059     -8.330688      8.542917
  C      -3.270918     -9.034139      7.901375
  C      -3.304485    -10.523951      7.924764
  Cl     -2.482987    -11.232747      6.441986
  C      -4.263333     -8.308921      7.227051
  C      -4.209401     -6.919072      7.168536
  H      -4.803989     -2.155260      0.187041
  H      -3.902079     -0.625448      0.330307
  H      -3.087430     -2.081377     -0.277118
  H      -4.208441     -1.599820      2.546702
  H      -2.126439     -0.359141      2.087359
  H      -2.052309     -1.528670      3.426550
  H      -0.646343     -3.481379      3.347496
  H       1.313265     -4.629747      2.337520
  H       2.518339     -4.005291     -1.130108
  H       2.594029     -5.120044      0.273926
  H       1.133718     -1.954431     -1.032093
  H      -0.813661     -0.805808     -0.017163
  H      -8.838004     -4.802580      5.581244
  H      -8.256853     -6.329527      4.880334
  H      -7.308160     -5.519162      6.154530
  H      -6.874617     -3.592889      4.649318
  H      -7.364604     -3.831566      2.196696
  H      -8.469965     -5.175349      2.566054
  H     -10.714401     -4.720398      3.398690
  H     -12.469837     -3.072272      3.988964
  H     -11.978903      0.613151      3.895693
  H     -13.189965     -0.707494      3.989307
  H      -9.560621      0.095955      3.793675
  H      -7.807543     -1.552578      3.197221
  H      -0.438045     -3.752028      7.420234
  H      -0.169617     -4.041698      5.684765
  H      -0.402446     -5.413784      6.792091
  H      -2.479012     -3.229761      6.182739
  H      -4.071668     -4.314765      7.459348
  H      -2.614014     -4.248823      8.479592
  H      -1.382144     -6.405743      8.988952
  H      -1.472117     -8.883259      9.086587
  H      -4.324744    -10.921500      7.897505
  H      -2.760962    -10.941917      8.778715
  H      -5.080478     -8.845136      6.737667
  H      -4.976826     -6.363442      6.625699
