83
Coordinates from ORCA-job /scratch/magstr/orcajob__5661768-phzC/orca E -5762.940519463916
  N      -2.590050     -3.532472      2.925400
  C      -1.855529     -4.295307      1.934789
  C      -2.071420     -5.791506      2.187148
  N      -3.473787     -6.040759      2.548703
  C      -4.321478     -6.077487      1.348518
  C      -5.753376     -5.680229      1.714857
  N      -5.717495     -4.563789      2.640725
  Mo     -4.109677     -4.443124      3.819017
  N      -3.888338     -5.844172      5.309665
  C      -3.189441     -7.009415      4.798166
  C      -3.614949     -7.262154      3.348487
  H      -3.424053     -7.913523      5.379509
  H      -2.092022     -6.869967      4.839918
  H      -4.674486     -7.528071      3.362755
  H      -3.039870     -8.092138      2.921275
  H      -6.302760     -5.415975      0.797743
  H      -6.275280     -6.545974      2.159984
  H      -3.932833     -5.332334      0.649883
  H      -4.298220     -7.062886      0.870353
  H      -0.776500     -4.082963      1.974127
  H      -2.197725     -4.028797      0.916198
  H      -1.447251     -6.083292      3.034323
  H      -1.770684     -6.379904      1.313078
  C      -5.745560     -0.446101      1.356474
  C      -4.308193     -0.945223      1.399301
  N      -4.014100     -1.669264      2.633591
  C      -2.614023     -2.120607      2.709922
  C      -1.886870     -1.315485      3.829500
  C      -0.383871     -1.236463      3.613171
  F       0.151944     -2.510538      3.645250
  C      -7.470065     -0.714825      4.694071
  C      -7.920516     -2.049541      4.111399
  N      -6.807228     -2.722221      3.471190
  C      -7.006838     -4.067889      2.998402
  C      -7.647846     -5.006472      4.085859
  C      -6.683296     -4.955544      5.235601
  F      -6.550996     -6.170018      5.897663
  C      -0.513044     -3.465071      7.504237
  C      -0.941322     -4.301945      6.294428
  N      -2.373703     -4.184844      6.015097
  C      -3.324761     -5.235295      6.480614
  C      -2.790739     -6.206091      7.551047
  C      -3.952391     -6.964878      8.182489
  F      -3.468597     -7.981543      8.961727
  H      -5.966398     -0.049448      0.371020
  H      -5.887003      0.342024      2.090349
  H      -6.427595     -1.260501      1.587425
  H      -3.628043     -0.088192      1.331048
  H      -4.121995     -1.585794      0.518332
  H      -4.553857     -2.541595      2.630620
  H      -2.099051     -1.873862      1.762057
  H      -2.084272     -1.798753      4.790525
  H      -2.291391     -0.302486      3.850310
  H      -0.130102     -0.821586      2.633920
  H       0.113751     -0.674776      4.408047
  H      -7.083759     -0.071036      3.911724
  H      -6.680803     -0.879043      5.427212
  H      -8.307055     -0.221961      5.177687
  H      -8.709143     -1.880836      3.368756
  H      -8.361972     -2.641813      4.931649
  H      -6.032860     -2.778803      4.107337
  H      -7.689152     -4.050376      2.126049
  H      -8.660626     -4.688628      4.331937
  H      -7.702232     -6.023624      3.696580
  H      -5.692864     -4.755162      4.736235
  H      -6.933908     -4.216632      6.009703
  H      -0.792946     -2.424173      7.353993
  H       0.563301     -3.528876      7.625460
  H      -0.992700     -3.817293      8.413164
  H      -0.407831     -3.932407      5.414308
  H      -0.630193     -5.342497      6.449517
  H      -2.547559     -4.265395      5.002711
  H      -4.151425     -4.690838      6.989849
  H      -2.093945     -6.931350      7.130080
  H      -2.270129     -5.639978      8.323844
  H      -4.551204     -6.318491      8.832551
  H      -4.598989     -7.414879      7.422168
  N      -3.604690     -3.130432      5.418620
  H      -4.067125     -2.225264      5.346606
  H      -2.606179     -2.932704      5.465944
  H      -3.860445     -3.504643      6.331263
  N      -4.731751     -2.469341      3.314928
  N      -5.146466     -1.153486      2.978869
83
Coordinates from ORCA-job /scratch/magstr/orcajob__5661768-phzC/orca E -5763.143081537897
  N      -2.557005     -3.517402      2.918834
  C      -1.838364     -4.300674      1.929508
  C      -2.077659     -5.792241      2.189413
  N      -3.483742     -6.029554      2.557389
  C      -4.339514     -6.065199      1.359280
  C      -5.767390     -5.662368      1.732318
  N      -5.726273     -4.542448      2.654327
  Mo     -4.098969     -4.417763      3.827802
  N      -3.883194     -5.828610      5.321056
  C      -3.197037     -7.001397      4.806620
  C      -3.631619     -7.249977      3.360263
  H      -3.438604     -7.905116      5.387866
  H      -2.097502     -6.873177      4.844988
  H      -4.694385     -7.506173      3.378641
  H      -3.065310     -8.086573      2.930830
  H      -6.322149     -5.399903      0.816826
  H      -6.287869     -6.527563      2.182870
  H      -3.949414     -5.324990      0.654970
  H      -4.324510     -7.053726      0.884501
  H      -0.754955     -4.107669      1.965339
  H      -2.178297     -4.033359      0.909777
  H      -1.454525     -6.088680      3.036800
  H      -1.787083     -6.388036      1.315394
  C      -5.656746     -0.386401      1.287070
  C      -4.222639     -0.914121      1.343227
  N      -3.937272     -1.632094      2.592593
  C      -2.540298     -2.100022      2.683646
  C      -1.792969     -1.296913      3.792992
  C      -0.289084     -1.253460      3.573841
  F       0.224638     -2.541009      3.621856
  C      -7.762606     -0.779608      4.759114
  C      -8.100687     -2.128164      4.132266
  N      -6.926243     -2.711232      3.507484
  C      -7.040656     -4.054589      3.007972
  C      -7.653203     -5.006973      4.096110
  C      -6.690250     -4.943169      5.254420
  F      -6.543070     -6.162190      5.909825
  C      -0.455848     -3.515974      7.521595
  C      -0.899684     -4.339542      6.308042
  N      -2.334060     -4.194084      6.032123
  C      -3.303371     -5.235084      6.496325
  C      -2.779007     -6.219027      7.558330
  C      -3.948407     -6.964531      8.190741
  F      -3.474453     -7.996736      8.965632
  H      -5.862105      0.001691      0.288180
  H      -5.788448      0.416692      2.008153
  H      -6.360720     -1.182447      1.522705
  H      -3.526846     -0.069126      1.268291
  H      -4.044239     -1.568494      0.469035
  H      -4.507236     -2.528951      2.568352
  H      -2.017750     -1.869586      1.735518
  H      -1.997698     -1.760528      4.759976
  H      -2.175212     -0.273296      3.801069
  H      -0.028868     -0.855854      2.587731
  H       0.221261     -0.690383      4.361203
  H      -7.400204     -0.089092      4.003737
  H      -6.984019     -0.905535      5.512895
  H      -8.647544     -0.358489      5.229464
  H      -8.879074     -1.995531      3.370166
  H      -8.523220     -2.769601      4.926664
  H      -6.165968     -2.732929      4.164336
  H      -7.712784     -4.051289      2.127257
  H      -8.676105     -4.712037      4.334234
  H      -7.678467     -6.028265      3.711113
  H      -5.693242     -4.727273      4.756528
  H      -6.953797     -4.213163      6.032941
  H      -0.718575     -2.468013      7.377303
  H       0.621273     -3.598068      7.642062
  H      -0.940735     -3.864965      8.431031
  H      -0.361390     -3.975048      5.427747
  H      -0.604607     -5.387350      6.457740
  H      -2.515058     -4.267035      5.013710
  H      -4.120886     -4.681760      7.013235
  H      -2.093915     -6.952498      7.129537
  H      -2.246089     -5.664406      8.332807
  H      -4.535265     -6.311817      8.847103
  H      -4.605135     -7.400344      7.429606
  N      -3.593977     -3.084334      5.425351
  H      -4.057586     -2.173024      5.348064
  H      -2.600625     -2.887694      5.470155
  H      -3.854772     -3.450667      6.338065
  N      -4.699206     -2.434169      3.311564
  N      -5.079727     -1.088825      2.942609
83
Coordinates from ORCA-job /scratch/magstr/orcajob__5661768-phzC/orca E -5763.291089155502
  N      -2.546880     -3.496576      2.918784
  C      -1.835358     -4.290510      1.928510
  C      -2.081372     -5.780714      2.192571
  N      -3.489343     -6.022357      2.565658
  C      -4.351565     -6.061756      1.368015
  C      -5.779537     -5.667417      1.744878
  N      -5.742320     -4.544856      2.665880
  Mo     -4.103526     -4.406441      3.840832
  N      -3.877126     -5.829947      5.333633
  C      -3.190510     -7.001526      4.812796
  C      -3.631220     -7.246363      3.368872
  H      -3.429658     -7.909719      5.390889
  H      -2.090105     -6.873181      4.848738
  H      -4.694669     -7.504479      3.389618
  H      -3.064218     -8.082372      2.934921
  H      -6.338564     -5.409166      0.829352
  H      -6.294004     -6.537370      2.196952
  H      -3.965778     -5.320115      0.661157
  H      -4.333560     -7.052081      0.893467
  H      -0.749607     -4.105416      1.961514
  H      -2.175665     -4.024044      0.907853
  H      -1.456436     -6.077680      3.039874
  H      -1.794192     -6.378693      1.316921
  C      -5.636849     -0.350719      1.232168
  C      -4.198052     -0.889097      1.300663
  N      -3.911179     -1.602527      2.566085
  C      -2.507728     -2.069959      2.669724
  C      -1.749879     -1.262868      3.770055
  C      -0.246762     -1.233660      3.546653
  F       0.264359     -2.528239      3.606407
  C      -7.843007     -0.782993      4.743718
  C      -8.164567     -2.142490      4.131337
  N      -6.978622     -2.712093      3.514221
  C      -7.067632     -4.065505      3.019680
  C      -7.667791     -5.021717      4.112638
  C      -6.709709     -4.950849      5.277715
  F      -6.559196     -6.172805      5.933077
  C      -0.420837     -3.567383      7.553253
  C      -0.872287     -4.375658      6.332172
  N      -2.308939     -4.211842      6.059614
  C      -3.287533     -5.252650      6.516749
  C      -2.764918     -6.249439      7.565795
  C      -3.935609     -6.995050      8.194539
  F      -3.462665     -8.043442      8.961807
  H      -5.829916      0.028633      0.219258
  H      -5.770573      0.464030      1.941822
  H      -6.353504     -1.137542      1.468428
  H      -3.496756     -0.047360      1.221857
  H      -4.020023     -1.551725      0.430713
  H      -4.506660     -2.538473      2.523197
  H      -1.982855     -1.845753      1.721370
  H      -1.953619     -1.711917      4.742418
  H      -2.123781     -0.233802      3.768794
  H       0.012628     -0.846576      2.554362
  H       0.269244     -0.664009      4.327524
  H      -7.486952     -0.094440      3.979440
  H      -7.062170     -0.890477      5.500816
  H      -8.734606     -0.365677      5.210313
  H      -8.944455     -2.028560      3.365926
  H      -8.580947     -2.782206      4.931836
  H      -6.217598     -2.712737      4.176976
  H      -7.737294     -4.072810      2.137009
  H      -8.695781     -4.736598      4.347152
  H      -7.679497     -6.046279      3.730718
  H      -5.708565     -4.724734      4.781679
  H      -6.979432     -4.224181      6.057544
  H      -0.674882     -2.513666      7.419436
  H       0.658076     -3.659129      7.674002
  H      -0.908913     -3.921110      8.461835
  H      -0.331685     -4.007953      5.453194
  H      -0.584645     -5.428941      6.471969
  H      -2.495195     -4.274668      5.034134
  H      -4.101321     -4.700929      7.043364
  H      -2.084328     -6.982881      7.126209
  H      -2.225230     -5.705087      8.345087
  H      -4.517077     -6.344205      8.859643
  H      -4.597770     -7.418803      7.429785
  N      -3.615619     -3.048142      5.444688
  H      -4.090502     -2.136823      5.364270
  H      -2.630583     -2.842395      5.489034
  H      -3.878875     -3.411906      6.356290
  N      -4.710636     -2.420643      3.319959
  N      -5.072932     -1.046789      2.926242
83
Coordinates from ORCA-job /scratch/magstr/orcajob__5661768-phzC/orca E -5763.404565829890
  N      -2.526433     -3.475844      2.917221
  C      -1.827589     -4.285061      1.926188
  C      -2.088195     -5.771412      2.195296
  N      -3.498849     -6.010176      2.574480
  C      -4.369343     -6.051407      1.378940
  C      -5.795168     -5.661439      1.762970
  N      -5.758151     -4.535448      2.681373
  Mo     -4.101719     -4.384715      3.853886
  N      -3.870682     -5.820949      5.345610
  C      -3.190369     -6.995955      4.819046
  C      -3.640042     -7.236728      3.378935
  H      -3.430967     -7.906626      5.395415
  H      -2.088436     -6.873339      4.850873
  H      -4.705452     -7.491254      3.403143
  H      -3.077329     -8.075370      2.940403
  H      -6.360226     -5.407230      0.848645
  H      -6.304070     -6.534890      2.218440
  H      -3.986214     -5.310978      0.667723
  H      -4.352717     -7.044238      0.906088
  H      -0.738461     -4.114376      1.955615
  H      -2.167225     -4.018363      0.904521
  H      -1.462663     -6.071630      3.042419
  H      -1.808238     -6.374009      1.318532
  C      -5.579009     -0.301005      1.169396
  C      -4.140959     -0.860232      1.251573
  N      -3.859869     -1.568050      2.535676
  C      -2.455483     -2.044074      2.652495
  C      -1.682302     -1.236660      3.741180
  C      -0.180326     -1.231551      3.513861
  F       0.320291     -2.535810      3.588381
  C      -8.026775     -0.820727      4.752637
  C      -8.284898     -2.191765      4.135113
  N      -7.066748     -2.710147      3.532302
  C      -7.099972     -4.068070      3.033350
  C      -7.679692     -5.031307      4.129833
  C      -6.727502     -4.949104      5.303027
  F      -6.569203     -6.175051      5.955279
  C      -0.371301     -3.623454      7.577404
  C      -0.836393     -4.414634      6.350408
  N      -2.273424     -4.225950      6.083804
  C      -3.266520     -5.260878      6.535292
  C      -2.749956     -6.272361      7.571218
  C      -3.925154     -7.011217      8.197760
  F      -3.458441     -8.077665      8.957455
  H      -5.755616      0.068073      0.142387
  H      -5.708967      0.527920      1.865231
  H      -6.314002     -1.072360      1.406853
  H      -3.427296     -0.027769      1.167219
  H      -3.969263     -1.533361      0.387133
  H      -4.490720     -2.539156      2.481847
  H      -1.928446     -1.832521      1.702720
  H      -1.887641     -1.667909      4.720547
  H      -2.041126     -0.200054      3.728306
  H       0.080602     -0.858695      2.514849
  H       0.344712     -0.656910      4.286821
  H      -7.687932     -0.115287      3.992522
  H      -7.250974     -0.895950      5.521364
  H      -8.942029     -0.438827      5.209316
  H      -9.059620     -2.109082      3.358644
  H      -8.686700     -2.850144      4.929759
  H      -6.313563     -2.679131      4.207976
  H      -7.763400     -4.090396      2.146279
  H      -8.715296     -4.763751      4.358548
  H      -7.668990     -6.059259      3.752029
  H      -5.721643     -4.708927      4.810575
  H      -7.006716     -4.228758      6.085557
  H      -0.611570     -2.563133      7.454007
  H       0.709021     -3.729890      7.696848
  H      -0.862578     -3.978799      8.486265
  H      -0.293283     -4.046851      5.471468
  H      -0.561352     -5.474266      6.480176
  H      -2.465243     -4.278291      5.054125
  H      -4.072797     -4.706381      7.071640
  H      -2.078271     -7.009443      7.120680
  H      -2.199822     -5.740843      8.354185
  H      -4.497137     -6.359075      8.871666
  H      -4.595634     -7.419780      7.430620
  N      -3.620640     -3.001948      5.463629
  H      -4.101558     -2.090724      5.380210
  H      -2.640595     -2.792332      5.506505
  H      -3.886360     -3.361753      6.375768
  N      -4.701884     -2.392296      3.323529
  N      -5.033338     -0.991819      2.907036
83
Coordinates from ORCA-job /scratch/magstr/orcajob__5661768-phzC/orca E -5763.490838241256
  N      -2.517467     -3.453472      2.918898
  C      -1.827240     -4.272772      1.926355
  C      -2.094518     -5.756501      2.198570
  N      -3.506626     -5.999044      2.582878
  C      -4.384263     -6.044247      1.389242
  C      -5.809468     -5.664903      1.779736
  N      -5.776020     -4.536284      2.696597
  Mo     -4.106357     -4.368228      3.868516
  N      -3.863665     -5.817373      5.356541
  C      -3.184418     -6.992256      4.823241
  C      -3.641798     -7.229756      3.386970
  H      -3.422371     -7.906868      5.396993
  H      -2.081650     -6.870663      4.851092
  H      -4.707903     -7.485533      3.413833
  H      -3.079712     -8.067757      2.942829
  H      -6.380251     -5.415813      0.866305
  H      -6.310504     -6.543974      2.236742
  H      -4.006266     -5.302456      0.675179
  H      -4.364003     -7.038722      0.916769
  H      -0.735767     -4.111049      1.952491
  H      -2.167373     -4.006552      0.903914
  H      -1.467408     -6.058393      3.045248
  H      -1.818729     -6.361409      1.320301
  C      -5.545868     -0.265500      1.112584
  C      -4.107452     -0.837852      1.208908
  N      -3.831298     -1.539457      2.511483
  C      -2.424030     -2.016688      2.641560
  C      -1.641265     -1.206946      3.719682
  C      -0.140830     -1.215893      3.489196
  F       0.357291     -2.526087      3.576492
  C      -8.121061     -0.829187      4.731978
  C      -8.353607     -2.212556      4.131327
  N      -7.122225     -2.713873      3.538486
  C      -7.127487     -4.081295      3.048570
  C      -7.694045     -5.047688      4.149819
  C      -6.749574     -4.956622      5.329909
  F      -6.587804     -6.185596      5.981387
  C      -0.331500     -3.677618      7.604658
  C      -0.807140     -4.451041      6.370719
  N      -2.244117     -4.242443      6.110362
  C      -3.247782     -5.274627      6.553493
  C      -2.734482     -6.300830      7.574429
  C      -3.911953     -7.038111      8.196450
  F      -3.448817     -8.121882      8.946324
  H      -5.705969      0.092672      0.072870
  H      -5.676891      0.575948      1.794827
  H      -6.295189     -1.024951      1.348712
  H      -3.385280     -0.011525      1.120735
  H      -3.938778     -1.518684      0.349113
  H      -4.494614     -2.549762      2.447138
  H      -1.897391     -1.813642      1.690191
  H      -1.845656     -1.623373      4.705533
  H      -1.991171     -0.165398      3.696873
  H       0.119568     -0.853850      2.484563
  H       0.389262     -0.634385      4.255118
  H      -7.790597     -0.125698      3.962985
  H      -7.345754     -0.879793      5.505717
  H      -9.045354     -0.455299      5.182183
  H      -9.127422     -2.153966      3.350188
  H      -8.748172     -2.868650      4.932704
  H      -6.370164     -2.658131      4.219316
  H      -7.787673     -4.117167      2.159767
  H      -8.734835     -4.792677      4.374930
  H      -7.667740     -6.078373      3.775442
  H      -5.741415     -4.703894      4.842096
  H      -7.035796     -4.240439      6.113839
  H      -0.561575     -2.611787      7.493514
  H       0.750256     -3.794965      7.722891
  H      -0.824671     -4.037640      8.513088
  H      -0.262785     -4.079808      5.492545
  H      -0.541132     -5.515834      6.488517
  H      -2.439944     -4.283380      5.077858
  H      -4.048598     -4.721563      7.099767
  H      -2.068945     -7.038018      7.111997
  H      -2.176317     -5.782020      8.362149
  H      -4.477198     -6.388425      8.879957
  H      -4.588688     -7.432239      7.426095
  N      -3.638711     -2.960437      5.487402
  H      -4.129827     -2.053013      5.401805
  H      -2.662519     -2.742321      5.530093
  H      -3.905332     -3.318858      6.400121
  N      -4.711491     -2.373239      3.331313
  N      -5.016514     -0.950619      2.897047
83
Coordinates from ORCA-job /scratch/magstr/orcajob__5661768-phzC/orca E -5763.557737866835
  N      -2.507912     -3.431332      2.920597
  C      -1.827779     -4.260618      1.926517
  C      -2.102747     -5.740815      2.201574
  N      -3.516044     -5.985246      2.591040
  C      -4.400996     -6.034279      1.400455
  C      -5.824786     -5.665806      1.799510
  N      -5.794257     -4.534572      2.714191
  Mo     -4.110137     -4.347784      3.883163
  N      -3.856499     -5.809126      5.365954
  C      -3.180316     -6.985129      4.826204
  C      -3.646267     -7.219785      3.394580
  H      -3.416207     -7.902705      5.398135
  H      -2.076740     -6.866058      4.849120
  H      -4.713175     -7.475514      3.424386
  H      -3.086349     -8.057571      2.944483
  H      -6.402443     -5.422296      0.887869
  H      -6.317002     -6.550467      2.258485
  H      -4.028377     -5.291744      0.683094
  H      -4.377437     -7.030331      0.928809
  H      -0.733938     -4.109103      1.949004
  H      -2.168305     -3.994501      0.903447
  H      -1.474477     -6.045324      3.047568
  H      -1.832067     -6.348541      1.322194
  C      -5.499141     -0.228118      1.056296
  C      -4.064353     -0.816581      1.167021
  N      -3.798054     -1.510978      2.487860
  C      -2.391365     -1.991931      2.631470
  C      -1.599472     -1.181652      3.699038
  C      -0.100667     -1.205831      3.466855
  F       0.392987     -2.521580      3.567497
  C      -8.234219     -0.848077      4.712458
  C      -8.431937     -2.243561      4.127306
  N      -7.184126     -2.720069      3.546539
  C      -7.155270     -4.094641      3.066150
  C      -7.707798     -5.063379      4.171605
  C      -6.771857     -4.961535      5.358048
  F      -6.605614     -6.193341      6.008180
  C      -0.287801     -3.731574      7.626673
  C      -0.776267     -4.486446      6.386815
  N      -2.211985     -4.257101      6.134455
  C      -3.227531     -5.284096      6.569289
  C      -2.719283     -6.325975      7.574892
  C      -3.900231     -7.059436      8.192490
  F      -3.443106     -8.160442      8.931687
  H      -5.640500      0.118486      0.005605
  H      -5.628991      0.625968      1.724309
  H      -6.264294     -0.973341      1.290167
  H      -3.331080      0.000932      1.075289
  H      -3.901061     -1.504793      0.311973
  H      -4.498892     -2.558279      2.418633
  H      -1.866241     -1.799207      1.677762
  H      -1.804221     -1.583295      4.691646
  H      -1.939142     -0.135264      3.666147
  H       0.160573     -0.854834      2.457302
  H       0.434285     -0.618171      4.225894
  H      -7.914228     -0.144690      3.936189
  H      -7.461732     -0.870296      5.492401
  H      -9.170013     -0.487876      5.154410
  H      -9.202695     -2.212686      3.340226
  H      -8.817632     -2.900260      4.933762
  H      -6.436104     -2.636748      4.232937
  H      -7.811536     -4.146134      2.175544
  H      -8.754045     -4.822987      4.393050
  H      -7.664263     -6.096345      3.801094
  H      -5.762488     -4.695471      4.876275
  H      -7.065468     -4.249856      6.143343
  H      -0.506636     -2.660618      7.528090
  H       0.794954     -3.860778      7.742352
  H      -0.781817     -4.095578      8.535107
  H      -0.231520     -4.112179      5.508827
  H      -0.520491     -5.556107      6.491999
  H      -2.411143     -4.286398      5.101583
  H      -4.021459     -4.731241      7.125224
  H      -2.061483     -7.064061      7.100546
  H      -2.152099     -5.821248      8.366868
  H      -4.457486     -6.411794      8.885624
  H      -4.583962     -7.437881      7.419583
  N      -3.652041     -2.916037      5.511821
  H      -4.152031     -2.013709      5.424426
  H      -2.676898     -2.690786      5.554100
  H      -3.918608     -3.273349      6.426027
  N      -4.717012     -2.350212      3.338106
  N      -4.988998     -0.908914      2.890808
83
Coordinates from ORCA-job /scratch/magstr/orcajob__5661768-phzC/orca E -5763.610696889329
  N      -2.502985     -3.409989      2.923213
  C      -1.831860     -4.246693      1.927390
  C      -2.111675     -5.723561      2.204434
  N      -3.525417     -5.971070      2.598564
  C      -4.417026     -6.024719      1.411544
  C      -5.839556     -5.669420      1.819923
  N      -5.812809     -4.536037      2.732438
  Mo     -4.115862     -4.327984      3.897767
  N      -3.848969     -5.800356      5.373540
  C      -3.175023     -6.976800      4.827522
  C      -3.649326     -7.209501      3.400892
  H      -3.407589     -7.896987      5.398110
  H      -2.070991     -6.859184      4.845089
  H      -4.716522     -7.466339      3.433531
  H      -3.091056     -8.046005      2.944405
  H      -6.424512     -5.432089      0.910526
  H      -6.321617     -6.560197      2.280366
  H      -4.050844     -5.280892      0.691281
  H      -4.388387     -7.021884      0.940498
  H      -0.736107     -4.103482      1.946074
  H      -2.173256     -3.980763      0.903930
  H      -1.482132     -6.030483      3.049483
  H      -1.845339     -6.333565      1.324196
  C      -5.454358     -0.196028      1.005378
  C      -4.025708     -0.799158      1.129952
  N      -3.772425     -1.485606      2.467169
  C      -2.367931     -1.968986      2.624442
  C      -1.569861     -1.158466      3.682854
  C      -0.072525     -1.194221      3.450241
  F       0.418375     -2.513689      3.563043
  C      -8.321235     -0.859300      4.682560
  C      -8.493749     -2.267433      4.120226
  N      -7.234660     -2.729624      3.550652
  C      -7.180624     -4.112017      3.085120
  C      -7.721680     -5.081484      4.194774
  C      -6.794989     -4.969164      5.386703
  F      -6.624717     -6.203216      6.035986
  C      -0.245794     -3.782712      7.645670
  C      -0.747200     -4.518981      6.400476
  N      -2.181144     -4.271231      6.156911
  C      -3.207602     -5.292712      6.582802
  C      -2.704474     -6.350332      7.572897
  C      -3.888775     -7.080610      8.185554
  F      -3.437924     -8.197549      8.913187
  H      -5.576377      0.139342     -0.053820
  H      -5.583109      0.669400      1.659832
  H      -6.234332     -0.927391      1.235383
  H      -3.281423      0.009242      1.035979
  H      -3.867736     -1.493091      0.278975
  H      -4.512252     -2.569101      2.397160
  H      -1.845755     -1.785621      1.667976
  H      -1.775109     -1.547047      4.681629
  H      -1.901147     -0.108379      3.641059
  H       0.189824     -0.852536      2.436873
  H       0.465489     -0.600495      4.203235
  H      -8.009056     -0.162277      3.895338
  H      -7.550938     -0.854225      5.466567
  H      -9.264705     -0.505195      5.116464
  H      -9.262161     -2.263017      3.329250
  H      -8.873040     -2.918085      4.935414
  H      -6.489095     -2.620443      4.239268
  H      -7.833773     -4.179327      2.193608
  H      -8.772457     -4.854802      4.413398
  H      -7.662992     -6.116174      3.828018
  H      -5.786266     -4.690052      4.912151
  H      -7.095468     -4.261345      6.172838
  H      -0.454527     -2.707502      7.560071
  H       0.837634     -3.922526      7.757728
  H      -0.739251     -4.151334      8.554135
  H      -0.203281     -4.140661      5.522594
  H      -0.500580     -5.592733      6.492350
  H      -2.382493     -4.288861      5.125344
  H      -3.994817     -4.740697      7.147864
  H      -2.054069     -7.088476      7.086878
  H      -2.128945     -5.859898      8.368991
  H      -4.438631     -6.435995      8.888158
  H      -4.578950     -7.443650      7.410404
  N      -3.667524     -2.873574      5.537220
  H      -4.177422     -1.978109      5.448356
  H      -2.692373     -2.640442      5.579446
  H      -3.932639     -3.230849      6.453128
  N      -4.727774     -2.330154      3.345929
  N      -4.964464     -0.874429      2.891547
83
Coordinates from ORCA-job /scratch/magstr/orcajob__5661768-phzC/orca E -5763.653981750462
  N      -2.500356     -3.390491      2.925528
  C      -1.837856     -4.232807      1.927996
  C      -2.121157     -5.706307      2.206698
  N      -3.534844     -5.956278      2.605158
  C      -4.432516     -6.014761      1.422224
  C      -5.853625     -5.673483      1.840819
  N      -5.830897     -4.538268      2.750981
  Mo     -4.122061     -4.307767      3.911366
  N      -3.841185     -5.789378      5.379143
  C      -3.169851     -6.966485      4.827518
  C      -3.652402     -7.198149      3.406112
  H      -3.398807     -7.888403      5.397691
  H      -2.065574     -6.850323      4.839362
  H      -4.719636     -7.456150      3.441670
  H      -3.096094     -8.033072      2.943152
  H      -6.446371     -5.442668      0.934236
  H      -6.324735     -6.570361      2.302616
  H      -4.073306     -5.269614      0.699190
  H      -4.398055     -7.012726      0.951826
  H      -0.740496     -4.096884      1.942648
  H      -2.180386     -3.967037      0.904336
  H      -1.490457     -6.015712      3.050609
  H      -1.859003     -6.318630      1.326046
  C      -5.406274     -0.166528      0.960086
  C      -3.986774     -0.784373      1.097083
  N      -3.750150     -1.462455      2.447830
  C      -2.350013     -1.948715      2.618850
  C      -1.547615     -1.138732      3.669641
  C      -0.051436     -1.184322      3.437732
  F       0.436788     -2.506310      3.561652
  C      -8.399622     -0.870873      4.649182
  C      -8.548693     -2.291235      4.111861
  N      -7.279914     -2.741578      3.553378
  C      -7.203932     -4.130758      3.105035
  C      -7.735199     -5.099523      4.218556
  C      -6.817819     -4.976504      5.415111
  F      -6.643167     -6.212184      6.063913
  C      -0.203993     -3.831108      7.660924
  C      -0.718939     -4.548940      6.411215
  N      -2.150636     -4.283966      6.176676
  C      -3.187861     -5.298529      6.593627
  C      -2.690867     -6.371612      7.568999
  C      -3.878976     -7.098072      8.176779
  F      -3.435325     -8.229285      8.892955
  H      -5.509105      0.158847     -0.104940
  H      -5.532612      0.708745      1.602397
  H      -6.200637     -0.883965      1.185051
  H      -3.230836      0.013968      1.002125
  H      -3.834808     -1.482571      0.249331
  H      -4.531415     -2.579773      2.382127
  H      -1.831583     -1.774476      1.659349
  H      -1.753984     -1.515458      4.673822
  H      -1.871147     -0.085616      3.619977
  H       0.212666     -0.850734      2.421508
  H       0.488645     -0.585131      4.185460
  H      -8.094631     -0.182261      3.850385
  H      -7.631935     -0.838479      5.436263
  H      -9.349714     -0.521467      5.074805
  H      -9.314492     -2.313081      3.317891
  H      -8.922176     -2.934196      4.936452
  H      -6.536884     -2.607308      4.242408
  H      -7.854373     -4.214247      2.213160
  H      -8.789962     -4.886105      4.434841
  H      -7.662644     -6.135440      3.855571
  H      -5.811110     -4.685034      4.948603
  H      -7.124882     -4.271985      6.201589
  H      -0.402630     -2.752309      7.588126
  H       0.879633     -3.981410      7.768470
  H      -0.696116     -4.204096      8.569474
  H      -0.176401     -4.166589      5.533398
  H      -0.481492     -5.626250      6.489795
  H      -2.353076     -4.290312      5.147504
  H      -3.968210     -4.746916      7.166856
  H      -2.047951     -7.109859      7.072256
  H      -2.107433     -5.895370      8.368752
  H      -4.421640     -6.456418      8.888117
  H      -4.575254     -7.446237      7.399914
  N      -3.681835     -2.832729      5.561953
  H      -4.201660     -1.944985      5.471761
  H      -2.706064     -2.592252      5.604308
  H      -3.944368     -3.190615      6.479677
  N      -4.739913     -2.311756      3.353446
  N      -4.937731     -0.845801      2.898060
