126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.599183481003
  N      -3.319115     -3.372849      2.080151
  C      -2.814949     -4.252220      1.019451
  C      -2.502092     -5.616621      1.606275
  N      -3.575137     -6.023083      2.558185
  C      -4.800258     -6.496009      1.851681
  C      -6.006113     -6.340384      2.764584
  N      -5.921090     -5.039538      3.431506
  Mo     -4.142608     -4.228358      3.662054
  N      -2.974027     -5.064296      5.019775
  C      -2.248409     -6.274507      4.604923
  C      -3.073342     -7.008594      3.558937
  H      -2.068364     -6.950407      5.453368
  H      -1.251164     -6.019750      4.208001
  H      -3.950719     -7.466538      4.035493
  H      -2.495222     -7.800049      3.052280
  H      -6.920513     -6.422697      2.152769
  H      -6.047862     -7.163600      3.502096
  H      -4.925609     -5.854210      0.969486
  H      -4.665972     -7.536650      1.512473
  H      -1.885600     -3.859574      0.577729
  H      -3.546531     -4.336263      0.193724
  H      -1.569272     -5.550536      2.180378
  H      -2.378403     -6.383333      0.823176
  C      -3.345487     -1.534469      0.366343
  C      -3.193216     -1.924141      1.838670
  C      -1.889454     -1.345288      2.466727
  C      -0.634213     -2.079933      2.087269
  C      -0.225143     -3.194508      2.834907
  C       0.900551     -3.930221      2.474655
  C       1.670267     -3.571952      1.359278
  C       2.896869     -4.375805      0.979909
  C       3.741127     -4.796670      2.162957
  C       4.267875     -3.832737      3.036311
  C       5.046112     -4.209135      4.130804
  C       5.311831     -5.560013      4.374902
  C       4.790561     -6.527191      3.514714
  C       4.009475     -6.146720      2.418880
  C       1.275524     -2.448631      0.622411
  C       0.140647     -1.715020      0.978295
  C      -7.840625     -5.468356      4.969411
  C      -7.175305     -4.510162      3.979693
  C      -8.145885     -4.052069      2.856158
  C      -9.161087     -3.061966      3.360415
  C     -10.442696     -3.457948      3.769285
  C     -11.346511     -2.535222      4.293408
  C     -11.004245     -1.181973      4.422570
  C     -11.979497     -0.193955      5.025593
  C     -12.139414     -0.388398      6.520033
  C     -13.317746     -0.920692      7.056654
  C     -13.450271     -1.122373      8.433443
  C     -12.402307     -0.790914      9.293589
  C     -11.221916     -0.255770      8.768642
  C     -11.093011     -0.059047      7.393834
  C      -9.730062     -0.781225      4.002034
  C      -8.824164     -1.706819      3.481607
  C      -3.572810     -5.817236      7.317145
  C      -2.941521     -4.720936      6.450713
  C      -1.555372     -4.235985      6.969538
  C      -0.408173     -5.213764      6.920363
  C      -0.318646     -6.302768      7.798897
  C       0.726653     -7.223236      7.694903
  C       1.723910     -7.083602      6.722162
  C       2.847175     -8.081924      6.609021
  C       4.207036     -7.597199      7.081650
  C       5.352930     -8.322061      6.721315
  C       6.620331     -7.913870      7.135358
  C       6.764688     -6.766374      7.921692
  C       5.630812     -6.041389      8.291062
  C       4.361894     -6.455034      7.874854
  C       1.662756     -5.968641      5.873072
  C       0.617485     -5.053150      5.976593
  H      -4.270073     -1.949404     -0.058835
  H      -2.498265     -1.877400     -0.242697
  H      -3.393402     -0.439925      0.282237
  H      -4.025170     -1.435349      2.373723
  H      -1.818012     -0.282501      2.186398
  H      -1.998866     -1.384557      3.562982
  H      -0.805408     -3.488175      3.713050
  H       1.208723     -4.785229      3.080110
  H       3.506244     -3.783426      0.278321
  H       2.585270     -5.277717      0.426653
  H       4.058921     -2.775503      2.855556
  H       5.448198     -3.445827      4.799580
  H       5.911033     -5.858285      5.235858
  H       4.990258     -7.583992      3.701358
  H       3.603764     -6.908972      1.748729
  H       1.872533     -2.134417     -0.237150
  H      -0.136966     -0.835912      0.391737
  H      -7.142773     -5.739236      5.774727
  H      -8.724716     -4.997168      5.420321
  H      -8.170901     -6.391219      4.471183
  H      -6.909561     -3.596153      4.535382
  H      -7.536759     -3.590800      2.063226
  H      -8.652602     -4.927103      2.420922
  H     -10.737748     -4.505465      3.670409
  H     -12.337135     -2.870472      4.609629
  H     -11.628219      0.829007      4.820542
  H     -12.962097     -0.300928      4.541533
  H     -14.143764     -1.174504      6.387860
  H     -14.377918     -1.534937      8.834252
  H     -12.505361     -0.942920     10.369211
  H     -10.401124      0.014238      9.435943
  H     -10.167819      0.358377      6.988364
  H      -9.450095      0.272634      4.073430
  H      -7.842282     -1.365916      3.138365
  H      -4.593846     -6.026573      6.967485
  H      -3.002979     -6.755186      7.290387
  H      -3.623344     -5.493627      8.366661
  H      -3.590424     -3.835366      6.557483
  H      -1.282099     -3.342016      6.387317
  H      -1.713969     -3.903487      8.009261
  H      -1.067713     -6.434524      8.582123
  H       0.772145     -8.066587      8.388453
  H       2.947307     -8.398230      5.557289
  H       2.579591     -8.990265      7.174341
  H       5.247357     -9.214595      6.098950
  H       7.499828     -8.488151      6.838443
  H       7.755569     -6.440425      8.241839
  H       5.731888     -5.144676      8.905357
  H       3.483440     -5.873900      8.160457
  H       2.450831     -5.812152      5.131859
  H       0.594966     -4.188812      5.310232
  N      -4.726990     -2.313138      4.774144
  H      -5.201927     -2.485170      5.666714
  H      -5.364257     -1.724515      4.226665
  H      -3.912414     -1.729259      4.992085
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.601250203913
  N      -3.302098     -3.374714      2.082454
  C      -2.821533     -4.258040      1.013489
  C      -2.532189     -5.635324      1.589971
  N      -3.597420     -6.032675      2.551053
  C      -4.835539     -6.493920      1.860215
  C      -6.037225     -6.319427      2.779374
  N      -5.931341     -5.015640      3.444985
  Mo     -4.128393     -4.239671      3.668563
  N      -2.969811     -5.100880      5.030868
  C      -2.259630     -6.312548      4.597187
  C      -3.095371     -7.025235      3.540518
  H      -2.084012     -7.010060      5.433094
  H      -1.258598     -6.067289      4.198341
  H      -3.974567     -7.480469      4.017063
  H      -2.525077     -7.820933      3.024894
  H      -6.955119     -6.396549      2.166080
  H      -6.086561     -7.148921      3.514652
  H      -4.960073     -5.850783      0.978383
  H      -4.722445     -7.540108      1.517785
  H      -1.886543     -3.884886      0.561068
  H      -3.560601     -4.329836      0.189384
  H      -1.593495     -5.590181      2.155985
  H      -2.425940     -6.397804      0.794710
  C      -3.328040     -1.531270      0.360996
  C      -3.175024     -1.931304      1.833264
  C      -1.871932     -1.346014      2.459814
  C      -0.616188     -2.075361      2.077780
  C      -0.217575     -3.206237      2.807074
  C       0.903932     -3.943492      2.435553
  C       1.677963     -3.572742      1.327174
  C       2.890963     -4.387211      0.924699
  C       3.748038     -4.829747      2.090262
  C       4.297587     -3.881115      2.966222
  C       5.088949     -4.277049      4.044301
  C       5.345247     -5.633018      4.269697
  C       4.800746     -6.585329      3.407425
  C       4.007128     -6.184973      2.327694
  C       1.294897     -2.432794      0.610260
  C       0.165051     -1.696900      0.977488
  C      -7.881486     -5.429069      4.964890
  C      -7.189398     -4.481280      3.979312
  C      -8.154511     -4.013084      2.850561
  C      -9.170271     -3.023173      3.347569
  C     -10.459185     -3.413404      3.743241
  C     -11.360662     -2.491239      4.272822
  C     -11.008936     -1.141446      4.423632
  C     -11.980988     -0.153181      5.033127
  C     -12.155291     -0.364240      6.523449
  C     -13.343230     -0.891020      7.044830
  C     -13.487179     -1.113115      8.417524
  C     -12.441321     -0.807188      9.289589
  C     -11.251271     -0.277831      8.780151
  C     -11.111149     -0.061128      7.409453
  C      -9.726892     -0.746262      4.021847
  C      -8.823511     -1.671171      3.494949
  C      -3.576938     -5.939771      7.308220
  C      -2.958399     -4.809988      6.471541
  C      -1.591480     -4.308434      7.029475
  C      -0.419393     -5.253682      6.974399
  C      -0.307982     -6.357048      7.832819
  C       0.761870     -7.248204      7.720780
  C       1.762737     -7.064723      6.759297
  C       2.910578     -8.034163      6.634661
  C       4.255287     -7.531065      7.130673
  C       5.420732     -8.223212      6.767989
  C       6.675136     -7.795879      7.202373
  C       6.786771     -6.661415      8.012523
  C       5.633380     -5.968912      8.384425
  C       4.377844     -6.401726      7.947436
  C       1.678144     -5.936832      5.929438
  C       0.608521     -5.050908      6.041039
  H      -4.254483     -1.944316     -0.062158
  H      -2.483948     -1.876490     -0.252219
  H      -3.373476     -0.434797      0.276361
  H      -4.003891     -1.441058      2.372747
  H      -1.800401     -0.279566      2.185893
  H      -1.983541     -1.395621      3.554775
  H      -0.811127     -3.518784      3.669945
  H       1.197806     -4.817505      3.020658
  H       3.498509     -3.793325      0.222251
  H       2.563253     -5.279830      0.365342
  H       4.092278     -2.820478      2.802632
  H       5.505483     -3.525173      4.717397
  H       5.951307     -5.946865      5.120361
  H       4.988800     -7.646427      3.582143
  H       3.580022     -6.935783      1.658047
  H       1.893780     -2.110995     -0.245878
  H      -0.108016     -0.808426      0.402740
  H      -7.191967     -5.706897      5.775335
  H      -8.766440     -4.950252      5.410912
  H      -8.216246     -6.350439      4.464924
  H      -6.918485     -3.570017      4.535741
  H      -7.532759     -3.549665      2.068039
  H      -8.660766     -4.883745      2.404504
  H     -10.760362     -4.457814      3.630379
  H     -12.356844     -2.823382      4.576526
  H     -11.618123      0.869328      4.845254
  H     -12.961725     -0.243424      4.540566
  H     -14.166602     -1.127365      6.366331
  H     -14.421293     -1.523869      8.805628
  H     -12.551977     -0.977606     10.361871
  H     -10.430033     -0.031632      9.456159
  H     -10.176523      0.345936      7.015727
  H      -9.437435      0.303852      4.114893
  H      -7.834040     -1.334829      3.171107
  H      -4.589985     -6.156083      6.940789
  H      -2.991500     -6.868138      7.259690
  H      -3.644605     -5.648958      8.368740
  H      -3.624416     -3.939616      6.594840
  H      -1.332415     -3.395105      6.471228
  H      -1.769997     -4.004529      8.076073
  H      -1.062749     -6.525288      8.603392
  H       0.821853     -8.105497      8.396602
  H       3.027596     -8.326707      5.577661
  H       2.659360     -8.960308      7.178606
  H       5.340636     -9.104366      6.125862
  H       7.570137     -8.344127      6.901793
  H       7.767425     -6.319429      8.347781
  H       5.708723     -5.081337      9.015668
  H       3.483884     -5.844792      8.232876
  H       2.463816     -5.749826      5.192696
  H       0.561386     -4.181655      5.382074
  N      -4.704212     -2.315187      4.796053
  H      -5.181023     -2.489711      5.687213
  H      -5.344270     -1.723679      4.254639
  H      -3.893844     -1.730546      5.017626
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.585504950063
  N      -3.300919     -3.407812      2.012066
  C      -2.838098     -4.346579      0.982289
  C      -2.558061     -5.705695      1.615447
  N      -3.601176     -6.057193      2.611464
  C      -4.857276     -6.545022      1.976691
  C      -6.044462     -6.321660      2.911211
  N      -5.923419     -4.984624      3.519775
  Mo     -4.090450     -4.223107      3.663985
  N      -2.903369     -5.033634      5.057813
  C      -2.220422     -6.266375      4.646200
  C      -3.083281     -7.007331      3.625937
  H      -2.027049     -6.951902      5.493499
  H      -1.225018     -6.051244      4.208452
  H      -3.955221     -7.439227      4.137856
  H      -2.525627     -7.831081      3.131341
  H      -6.972028     -6.434511      2.310022
  H      -6.081439     -7.131451      3.675981
  H      -4.999611     -5.939154      1.070317
  H      -4.765884     -7.610973      1.674316
  H      -1.904377     -4.011774      0.490449
  H      -3.588024     -4.463205      0.167218
  H      -1.609431     -5.647846      2.163879
  H      -2.467054     -6.497887      0.839801
  C      -3.323723     -1.678375      0.164975
  C      -3.201308     -1.991535      1.665107
  C      -1.935738     -1.321321      2.289673
  C      -0.647081     -2.043899      2.039527
  C      -0.277343     -3.096561      2.891464
  C       0.888788     -3.823733      2.671121
  C       1.732772     -3.527820      1.592400
  C       2.997550     -4.330805      1.361615
  C       3.789573     -4.593329      2.623374
  C       4.229036     -3.522020      3.416192
  C       4.958815     -3.746157      4.583148
  C       5.265498     -5.050498      4.982712
  C       4.832703     -6.124217      4.203479
  C       4.097500     -5.895495      3.035496
  C       1.372231     -2.473372      0.743833
  C       0.200514     -1.742095      0.964132
  C      -7.884592     -5.368451      5.055208
  C      -7.192496     -4.457372      4.029480
  C      -8.180995     -4.049283      2.889388
  C      -9.215731     -3.067043      3.348571
  C     -10.499765     -3.464945      3.759540
  C     -11.417604     -2.544813      4.263961
  C     -11.089167     -1.183831      4.376553
  C     -12.076640     -0.194173      4.960607
  C     -12.247352     -0.362006      6.456390
  C     -13.427812     -0.887833      6.996435
  C     -13.566548     -1.073604      8.375299
  C     -12.522840     -0.731103      9.236219
  C     -11.340056     -0.202402      8.708485
  C     -11.205467     -0.022440      7.332013
  C      -9.813469     -0.779713      3.963381
  C      -8.893802     -1.702432      3.460494
  C      -3.438112     -5.784862      7.403463
  C      -2.832626     -4.709684      6.482547
  C      -1.423455     -4.234363      6.958698
  C      -0.302274     -5.235271      6.883740
  C      -0.176824     -6.289504      7.800731
  C       0.826691     -7.251310      7.658502
  C       1.740205     -7.197165      6.599000
  C       2.799557     -8.257648      6.429735
  C       4.224286     -7.833237      6.740469
  C       5.288955     -8.645360      6.320088
  C       6.612308     -8.291484      6.582461
  C       6.896902     -7.109381      7.273239
  C       5.845654     -6.296467      7.700908
  C       4.520615     -6.657230      7.438019
  C       1.646241     -6.120115      5.705317
  C       0.649076     -5.158102      5.853707
  H      -4.229473     -2.141944     -0.251497
  H      -2.458070     -2.043703     -0.406926
  H      -3.391814     -0.589541      0.004317
  H      -4.050623     -1.482956      2.156054
  H      -1.870120     -0.274891      1.938787
  H      -2.103391     -1.296615      3.377583
  H      -0.931167     -3.354054      3.728213
  H       1.158848     -4.633473      3.353244
  H       3.630500     -3.791217      0.637316
  H       2.744069     -5.294794      0.888406
  H       3.979824     -2.501040      3.117645
  H       5.285133     -2.899737      5.190864
  H       5.821450     -5.230032      5.903881
  H       5.061793     -7.146423      4.511884
  H       3.754391     -6.740562      2.433397
  H       2.024461     -2.211290     -0.094386
  H      -0.053211     -0.916473      0.294138
  H      -7.187790     -5.604432      5.873504
  H      -8.777625     -4.887217      5.487674
  H      -8.206481     -6.316170      4.594934
  H      -6.931123     -3.520453      4.545463
  H      -7.564386     -3.601640      2.092596
  H      -8.670368     -4.945752      2.474807
  H     -10.781545     -4.517905      3.679422
  H     -12.408015     -2.886114      4.578662
  H     -11.728291      0.828082      4.743723
  H     -13.058269     -0.311159      4.473766
  H     -14.248674     -1.154937      6.326168
  H     -14.494273     -1.486777      8.776798
  H     -12.628067     -0.875148     10.313120
  H     -10.518577      0.069037      9.374594
  H     -10.274765      0.379022      6.924128
  H      -9.540400      0.277464      4.030142
  H      -7.908960     -1.359879      3.131538
  H      -4.472570     -5.983677      7.089680
  H      -2.883740     -6.733802      7.363410
  H      -3.448637     -5.455240      8.457225
  H      -3.465599     -3.813332      6.600209
  H      -1.161625     -3.364301      6.336107
  H      -1.525707     -3.873031      7.998792
  H      -0.874894     -6.366124      8.636631
  H       0.893714     -8.071390      8.379253
  H       2.779285     -8.632946      5.392923
  H       2.545141     -9.121707      7.067060
  H       5.072684     -9.563284      5.766958
  H       7.425593     -8.933756      6.237976
  H       7.931559     -6.823786      7.472095
  H       6.055648     -5.369962      8.239257
  H       3.706303     -6.007335      7.762419
  H       2.362977     -6.036714      4.883752
  H       0.583426     -4.337692      5.135996
  N      -4.679352     -2.237060      4.727730
  H      -5.147872     -2.381813      5.628789
  H      -5.339245     -1.680393      4.173197
  H      -3.886810     -1.623160      4.920352
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.601726557779
  N      -3.284486     -3.346712      2.045990
  C      -2.829881     -4.258722      0.990321
  C      -2.552938     -5.634699      1.587712
  N      -3.596491     -6.009313      2.573960
  C      -4.850990     -6.477311      1.922994
  C      -6.039559     -6.273027      2.858707
  N      -5.918626     -4.952396      3.500842
  Mo     -4.082817     -4.203367      3.672551
  N      -2.910271     -5.053052      5.054239
  C      -2.222726     -6.272690      4.611637
  C      -3.081430     -6.985724      3.567099
  H      -2.034703     -6.982118      5.437736
  H      -1.225001     -6.044833      4.187307
  H      -3.955022     -7.430533      4.065070
  H      -2.522969     -7.795797      3.054550
  H      -6.963167     -6.369027      2.252022
  H      -6.081863     -7.099743      3.602144
  H      -4.988799     -5.848891      1.031203
  H      -4.761821     -7.533590      1.595104
  H      -1.894365     -3.916709      0.509204
  H      -3.578574     -4.348376      0.172266
  H      -1.604549     -5.593933      2.138621
  H      -2.463317     -6.404633      0.792544
  C      -3.318225     -1.548419      0.266339
  C      -3.169866     -1.922009      1.749031
  C      -1.870590     -1.303602      2.359323
  C      -0.614243     -2.044347      2.007615
  C      -0.210999     -3.152022      2.773973
  C       0.917997     -3.889036      2.427193
  C       1.690083     -3.549281      1.307847
  C       2.910229     -4.367671      0.941142
  C       3.770134     -4.721311      2.131267
  C       4.299867     -3.706422      2.942382
  C       5.087670     -4.014180      4.050030
  C       5.356612     -5.347326      4.373190
  C       4.828963     -6.366082      3.577785
  C       4.043169     -6.052751      2.464753
  C       1.300930     -2.438629      0.550976
  C       0.167150     -1.698426      0.896078
  C      -7.885423     -5.368035      5.013701
  C      -7.187379     -4.433559      4.015136
  C      -8.166054     -3.994768      2.878685
  C      -9.202919     -3.023488      3.356474
  C     -10.490245     -3.430997      3.745414
  C     -11.411549     -2.524350      4.266766
  C     -11.083362     -1.167944      4.419038
  C     -12.074690     -0.194198      5.021767
  C     -12.257511     -0.403290      6.510947
  C     -13.442915     -0.942015      7.026495
  C     -13.593323     -1.165215      8.398425
  C     -12.556365     -0.848025      9.277016
  C     -11.368632     -0.306906      8.773887
  C     -11.222400     -0.089475      7.404104
  C      -9.804300     -0.753841      4.027134
  C      -8.881401     -1.663271      3.507263
  C      -3.481899     -5.871350      7.361632
  C      -2.873732     -4.762267      6.485809
  C      -1.492427     -4.270603      7.019608
  C      -0.343462     -5.239278      6.957897
  C      -0.241557     -6.321839      7.843000
  C       0.795176     -7.249409      7.729497
  C       1.779305     -7.123571      6.742664
  C       2.884618     -8.144976      6.625965
  C       4.258342     -7.715825      7.110379
  C       5.377669     -8.489525      6.766317
  C       6.656278     -8.139293      7.199083
  C       6.840083     -7.000361      7.989335
  C       5.733275     -6.226840      8.342993
  C       4.453176     -6.582747      7.907421
  C       1.706479     -6.018194      5.879296
  C       0.661892     -5.098875      5.986792
  H      -4.242106     -1.976974     -0.148281
  H      -2.472891     -1.908020     -0.338209
  H      -3.367070     -0.454297      0.151052
  H      -3.998879     -1.418713      2.279168
  H      -1.795380     -0.246256      2.049940
  H      -1.992883     -1.322432      3.453854
  H      -0.804663     -3.447368      3.642591
  H       1.216160     -4.742598      3.041009
  H       3.510189     -3.806842      0.205218
  H       2.595206     -5.296583      0.436349
  H       4.076717     -2.663427      2.705295
  H       5.486698     -3.211392      4.673248
  H       5.955042     -5.591260      5.250573
  H       5.019394     -7.411277      3.832125
  H       3.624757     -6.853580      1.849774
  H       1.898836     -2.142095     -0.315345
  H      -0.112941     -0.831332      0.292271
  H      -7.193646     -5.626073      5.829778
  H      -8.778277     -4.895576      5.452097
  H      -8.206561     -6.303004      4.528669
  H      -6.927137     -3.509566      4.555986
  H      -7.543285     -3.527811      2.098173
  H      -8.652823     -4.879493      2.437860
  H     -10.771937     -4.481201      3.634299
  H     -12.404357     -2.873209      4.563846
  H     -11.724102      0.833228      4.835703
  H     -13.052028     -0.296991      4.524100
  H     -14.258590     -1.189215      6.342426
  H     -14.524839     -1.587590      8.780684
  H     -12.670806     -1.021088     10.348564
  H     -10.552523     -0.054770      9.453967
  H     -10.287858      0.321954      7.015080
  H      -9.531126      0.300648      4.124402
  H      -7.893530     -1.312818      3.195447
  H      -4.504210     -6.082127      7.015869
  H      -2.908422     -6.807978      7.313242
  H      -3.525826     -5.568138      8.420433
  H      -3.526931     -3.880293      6.610218
  H      -1.229505     -3.373407      6.437237
  H      -1.642426     -3.947032      8.065276
  H      -0.986015     -6.447567      8.631833
  H       0.842663     -8.092003      8.424976
  H       2.980796     -8.464960      5.574917
  H       2.593118     -9.046293      7.191666
  H       5.241042     -9.374788      6.139433
  H       7.514074     -8.750965      6.912075
  H       7.840100     -6.717899      8.323251
  H       5.864614     -5.334783      8.958831
  H       3.595721     -5.964411      8.178073
  H       2.472646     -5.881677      5.111292
  H       0.607955     -4.255494      5.291187
  N      -4.671888     -2.244808      4.787848
  H      -5.144669     -2.414486      5.682351
  H      -5.329223     -1.673957      4.245285
  H      -3.879416     -1.635242      5.000993
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.594405118595
  N      -3.263188     -3.328373      2.172304
  C      -2.787669     -4.194189      1.089124
  C      -2.519024     -5.588222      1.635685
  N      -3.586755     -5.999457      2.584410
  C      -4.826492     -6.439769      1.885320
  C      -6.031625     -6.269056      2.801962
  N      -5.926347     -4.975361      3.490450
  Mo     -4.105570     -4.233782      3.737973
  N      -2.965128     -5.130652      5.103321
  C      -2.257267     -6.329054      4.634224
  C      -3.091007     -7.013370      3.554859
  H      -2.082368     -7.056618      5.442935
  H      -1.255477     -6.077116      4.242427
  H      -3.972379     -7.477846      4.018638
  H      -2.520356     -7.799855      3.027702
  H      -6.941562     -6.337136      2.178370
  H      -6.091141     -7.112167      3.518872
  H      -4.944370     -5.781285      1.013300
  H      -4.725123     -7.479482      1.525125
  H      -1.842494     -3.830170      0.651640
  H      -3.516060     -4.240588      0.254060
  H      -1.582583     -5.566750      2.207267
  H      -2.413332     -6.327077      0.819774
  C      -3.234512     -1.427216      0.505621
  C      -3.111395     -1.887133      1.962730
  C      -1.796678     -1.369526      2.630387
  C      -0.565014     -2.125948      2.216528
  C      -0.241466     -3.342613      2.840289
  C       0.852779     -4.097002      2.421964
  C       1.679909     -3.657147      1.378686
  C       2.868069     -4.485959      0.927936
  C       3.672963     -5.080856      2.063629
  C       4.220993     -4.255724      3.057862
  C       4.963005     -4.797720      4.107693
  C       5.176452     -6.178256      4.181439
  C       4.639891     -7.007489      3.196224
  C       3.888911     -6.461578      2.150586
  C       1.371852     -2.435233      0.768696
  C       0.263186     -1.686867      1.174755
  C      -7.914755     -5.393908      4.957342
  C      -7.192824     -4.443304      3.996755
  C      -8.128354     -3.958942      2.847860
  C      -9.157895     -2.975911      3.326443
  C     -10.460994     -3.367698      3.670290
  C     -11.378954     -2.452706      4.182740
  C     -11.030468     -1.107002      4.368116
  C     -12.020797     -0.125638      4.957738
  C     -12.249286     -0.357341      6.437501
  C     -13.458805     -0.881816      6.908835
  C     -13.653391     -1.122471      8.271965
  C     -12.636989     -0.837929      9.185139
  C     -11.425411     -0.311591      8.725993
  C     -11.234938     -0.076267      7.364648
  C      -9.734009     -0.709532      4.019140
  C      -8.814794     -1.627560      3.509571
  C      -3.564514     -6.047078      7.349308
  C      -2.966334     -4.882818      6.547001
  C      -1.612962     -4.358077      7.122406
  C      -0.406423     -5.255568      7.039988
  C      -0.221154     -6.354799      7.891764
  C       0.887081     -7.193958      7.748258
  C       1.846778     -6.965637      6.753493
  C       3.034746     -7.877172      6.588478
  C       4.371449     -7.297498      7.017143
  C       5.555696     -7.927215      6.605115
  C       6.802948     -7.424374      6.974047
  C       6.888624     -6.276024      7.767729
  C       5.716977     -5.644127      8.186813
  C       4.468816     -6.151051      7.813495
  C       1.682875     -5.846051      5.926480
  C       0.582725     -5.006989      6.077069
  H      -4.167085     -1.797832      0.056294
  H      -2.394384     -1.775795     -0.110873
  H      -3.247133     -0.329079      0.461119
  H      -3.932033     -1.393512      2.513405
  H      -1.681723     -0.294864      2.415312
  H      -1.927925     -1.478621      3.719125
  H      -0.879305     -3.713662      3.646090
  H       1.084306     -5.039519      2.922931
  H       3.519767     -3.855147      0.301642
  H       2.521995     -5.304717      0.275209
  H       4.048751     -3.177662      3.011986
  H       5.376352     -4.141371      4.875888
  H       5.745897     -6.606701      5.007892
  H       4.801005     -8.085629      3.245978
  H       3.465847     -7.116720      1.384761
  H       2.009880     -2.061945     -0.036327
  H       0.046864     -0.736007      0.681354
  H      -7.244515     -5.683608      5.780230
  H      -8.805648     -4.915315      5.387481
  H      -8.241798     -6.309457      4.442700
  H      -6.931451     -3.536527      4.567345
  H      -7.481934     -3.485785      2.091649
  H      -8.619664     -4.823498      2.375145
  H     -10.759705     -4.409580      3.529498
  H     -12.385710     -2.787340      4.444855
  H     -11.647954      0.898116      4.798544
  H     -12.983622     -0.203967      4.429826
  H     -14.258982     -1.101988      6.197877
  H     -14.603595     -1.531605      8.620313
  H     -12.786764     -1.023391     10.250027
  H     -10.626289     -0.083076      9.433910
  H     -10.282918      0.326675      7.009997
  H      -9.445039      0.337647      4.140399
  H      -7.812855     -1.289488      3.228284
  H      -4.571619     -6.273616      6.969807
  H      -2.961093     -6.961945      7.276347
  H      -3.642674     -5.788586      8.415515
  H      -3.650427     -4.028641      6.693556
  H      -1.384414     -3.425355      6.582881
  H      -1.797938     -4.084001      8.174964
  H      -0.945663     -6.557457      8.682918
  H       1.007517     -8.047677      8.420279
  H       3.119351     -8.177531      5.531035
  H       2.857575     -8.807703      7.153892
  H       5.495039     -8.818748      5.974996
  H       7.712137     -7.925205      6.636076
  H       7.863033     -5.875978      8.052871
  H       5.771613     -4.745238      8.804030
  H       3.558526     -5.640590      8.133051
  H       2.434280     -5.623934      5.164558
  H       0.476212     -4.138923      5.424399
  N      -4.700077     -2.324772      4.908802
  H      -5.190104     -2.526132      5.786891
  H      -5.341286     -1.730523      4.372449
  H      -3.902680     -1.731157      5.158071
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.602215642207
  N      -3.307134     -3.368959      2.094970
  C      -2.854911     -4.254869      1.017290
  C      -2.575790     -5.642136      1.578097
  N      -3.624562     -6.037170      2.554545
  C      -4.880463     -6.482248      1.888921
  C      -6.064735     -6.295705      2.830041
  N      -5.940887     -4.992529      3.499239
  Mo     -4.109790     -4.254408      3.695644
  N      -2.942714     -5.142445      5.049456
  C      -2.255189     -6.351967      4.579902
  C      -3.115125     -7.041782      3.526182
  H      -2.067716     -7.073064      5.392802
  H      -1.259930     -6.113063      4.162687
  H      -3.989972     -7.494366      4.013671
  H      -2.560050     -7.838972      2.996769
  H      -6.988710     -6.370639      2.226583
  H      -6.110026     -7.130792      3.558730
  H      -5.015337     -5.834796      1.010997
  H      -4.791473     -7.528049      1.540126
  H      -1.920764     -3.898044      0.549661
  H      -3.603178     -4.318159      0.200075
  H      -1.626649     -5.615727      2.128323
  H      -2.489822     -6.392150      0.768649
  C      -3.337867     -1.537227      0.365647
  C      -3.180548     -1.932250      1.839015
  C      -1.870583     -1.335761      2.450932
  C      -0.618594     -2.070855      2.069080
  C      -0.214867     -3.197405      2.803860
  C       0.906552     -3.932995      2.430333
  C       1.673177     -3.569540      1.314500
  C       2.887272     -4.386368      0.920877
  C       3.760001     -4.766137      2.096270
  C       4.304101     -3.767032      2.917780
  C       5.111295     -4.096369      4.005443
  C       5.386121     -5.435577      4.297058
  C       4.844243     -6.438310      3.493132
  C       4.038443     -6.104313      2.399688
  C       1.282864     -2.438142      0.588680
  C       0.155181     -1.700816      0.960554
  C      -7.904964     -5.389931      5.007177
  C      -7.198579     -4.453879      4.020039
  C      -8.156910     -3.986985      2.881616
  C      -9.178022     -2.997617      3.363405
  C     -10.475355     -3.383721      3.735764
  C     -11.385155     -2.460890      4.248843
  C     -11.034358     -1.111903      4.406370
  C     -12.015326     -0.120996      4.996134
  C     -12.219228     -0.327504      6.483152
  C     -13.420938     -0.843113      6.983582
  C     -13.593138     -1.060027      8.353748
  C     -12.561756     -0.760303      9.244992
  C     -11.357755     -0.242647      8.756741
  C     -11.189717     -0.031032      7.388564
  C      -9.744163     -0.719908      4.028930
  C      -8.832934     -1.645757      3.518875
  C      -3.518847     -6.018692      7.319674
  C      -2.912036     -4.878728      6.488321
  C      -1.536740     -4.387064      7.040005
  C      -0.368295     -5.335446      6.961711
  C      -0.239526     -6.426501      7.833444
  C       0.827924     -7.318706      7.716021
  C       1.812327     -7.150135      6.734949
  C       2.964189     -8.117816      6.626494
  C       4.306484     -7.602989      7.116158
  C       5.473624     -8.310340      6.789947
  C       6.724640     -7.873016      7.224208
  C       6.831537     -6.712418      7.997117
  C       5.676684     -6.003788      8.331813
  C       4.424637     -6.446877      7.895407
  C       1.707182     -6.039784      5.883493
  C       0.638222     -5.152242      6.000145
  H      -4.268290     -1.949002     -0.051162
  H      -2.499559     -1.892240     -0.249965
  H      -3.377953     -0.442170      0.273838
  H      -4.003308     -1.433381      2.381929
  H      -1.799710     -0.274433      2.160951
  H      -1.976657     -1.373778      3.547005
  H      -0.801342     -3.506012      3.673128
  H       1.205930     -4.801281      3.021493
  H       3.481606     -3.815713      0.188593
  H       2.562890     -5.303856      0.401819
  H       4.081400     -2.719223      2.702230
  H       5.525353     -3.305826      4.634290
  H       6.004076     -5.697060      5.155791
  H       5.042371     -7.485725      3.726223
  H       3.613154     -6.893498      1.774386
  H       1.875080     -2.122938     -0.274307
  H      -0.124658     -0.817341      0.381194
  H      -7.219799     -5.667993      5.821826
  H      -8.788575     -4.905370      5.447000
  H      -8.241346     -6.312920      4.511672
  H      -6.926938     -3.538860      4.572049
  H      -7.524113     -3.525365      2.106803
  H      -8.656596     -4.858819      2.431171
  H     -10.775903     -4.427795      3.616645
  H     -12.387317     -2.791603      4.533252
  H     -11.645597      0.900070      4.813617
  H     -12.987086     -0.208239      4.485951
  H     -14.232842     -1.074966      6.289812
  H     -14.537685     -1.462439      8.724787
  H     -12.694020     -0.927055     10.315331
  H     -10.547001     -0.002135      9.447272
  H     -10.243731      0.365452      7.011357
  H      -9.453863      0.329392      4.127864
  H      -7.836339     -1.312004      3.214851
  H      -4.537617     -6.228296      6.962487
  H      -2.936543     -6.947533      7.247889
  H      -3.570944     -5.744649      8.384258
  H      -3.575067     -4.008040      6.634077
  H      -1.282082     -3.468505      6.488000
  H      -1.700600     -4.095655      8.091786
  H      -0.978566     -6.580105      8.622225
  H       0.902855     -8.162701      8.406853
  H       3.082649     -8.441653      5.576913
  H       2.716882     -9.027870      7.198977
  H       5.397193     -9.212368      6.176710
  H       7.620744     -8.434324      6.952676
  H       7.809482     -6.363097      8.332551
  H       5.747978     -5.095366      8.933214
  H       3.528659     -5.878301      8.150717
  H       2.477924     -5.864293      5.128757
  H       0.574052     -4.295341      5.326088
  N      -4.678629     -2.326853      4.854817
  H      -5.151014     -2.516508      5.745101
  H      -5.330551     -1.739236      4.324031
  H      -3.877784     -1.729663      5.080814
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.602221440742
  N      -3.279975     -3.288955      2.098411
  C      -2.826441     -4.191526      1.035097
  C      -2.530828     -5.568241      1.619156
  N      -3.562471     -5.959632      2.613000
  C      -4.818544     -6.435915      1.971190
  C      -5.999917     -6.243087      2.917458
  N      -5.892203     -4.920878      3.557799
  Mo     -4.057157     -4.166950      3.726055
  N      -2.872479     -5.018207      5.100846
  C      -2.171302     -6.220448      4.636245
  C      -3.029359     -6.937844      3.596417
  H      -1.958094     -6.935532      5.450387
  H      -1.184400     -5.970747      4.200570
  H      -3.893148     -7.396616      4.098501
  H      -2.464567     -7.736830      3.075992
  H      -6.925610     -6.352144      2.318273
  H      -6.026670     -7.067608      3.662036
  H      -4.969611     -5.808726      1.080624
  H      -4.723603     -7.489917      1.642563
  H      -1.896954     -3.839731      0.550759
  H      -3.578094     -4.282320      0.220968
  H      -1.575861     -5.523885      2.159710
  H      -2.442052     -6.328278      0.816165
  C      -3.311366     -1.465247      0.349092
  C      -3.149676     -1.861432      1.823744
  C      -1.829287     -1.280704      2.426939
  C      -0.595059     -2.041046      2.042421
  C      -0.237491     -3.198139      2.754448
  C       0.867114     -3.958606      2.379156
  C       1.661647     -3.589942      1.284345
  C       2.863994     -4.423238      0.888927
  C       3.726646     -4.834751      2.061159
  C       4.277333     -3.858338      2.905610
  C       5.067956     -4.218328      3.996011
  C       5.321971     -5.566544      4.265963
  C       4.777364     -6.546523      3.435622
  C       3.984615     -6.181437      2.342746
  C       1.314549     -2.431812      0.579144
  C       0.202415     -1.671591      0.950962
  C      -7.865398     -5.329758      5.056448
  C      -7.165765     -4.401684      4.054861
  C      -8.133052     -3.979848      2.903095
  C      -9.190584     -3.021636      3.362913
  C     -10.480497     -3.445376      3.723055
  C     -11.425599     -2.549893      4.220312
  C     -11.119677     -1.189227      4.375225
  C     -12.137292     -0.227282      4.951461
  C     -12.351243     -0.433680      6.436964
  C     -13.544111     -0.978890      6.927527
  C     -13.724867     -1.195909      8.296673
  C     -12.711007     -0.866497      9.197440
  C     -11.515906     -0.319208      8.719312
  C     -11.339393     -0.107689      7.352219
  C      -9.838375     -0.758579      4.009281
  C      -8.891980     -1.657016      3.514071
  C      -3.426749     -5.854638      7.402847
  C      -2.829602     -4.736641      6.532651
  C      -1.440210     -4.251302      7.053167
  C      -0.304189     -5.236083      6.982213
  C      -0.191723     -6.298068      7.891453
  C       0.837342     -7.234782      7.781023
  C       1.797526     -7.142906      6.766582
  C       2.903361     -8.162246      6.658218
  C       4.280378     -7.698073      7.100833
  C       5.404849     -8.468784      6.767714
  C       6.685272     -8.082482      7.163092
  C       6.865647     -6.910188      7.903911
  C       5.753928     -6.138711      8.245873
  C       4.472357     -6.530208      7.847390
  C       1.709012     -6.064122      5.873951
  C       0.678634     -5.131479      5.984691
  H      -4.249713     -1.867653     -0.059414
  H      -2.482593     -1.834068     -0.272013
  H      -3.338341     -0.369441      0.251291
  H      -3.959800     -1.349159      2.374367
  H      -1.738024     -0.218991      2.141314
  H      -1.937223     -1.325575      3.522392
  H      -0.850672     -3.510311      3.602762
  H       1.131315     -4.849427      2.954481
  H       3.472394     -3.849852      0.170130
  H       2.528728     -5.327634      0.353847
  H       4.068154     -2.804180      2.708406
  H       5.484647     -3.444987      4.644306
  H       5.927540     -5.852407      5.126710
  H       4.963086     -7.601095      3.646907
  H       3.554520     -6.952955      1.699036
  H       1.929068     -2.114176     -0.267543
  H      -0.044159     -0.767559      0.388152
  H      -7.178930     -5.577646      5.880099
  H      -8.762635     -4.856177      5.482604
  H      -8.178858     -6.270406      4.578090
  H      -6.917134     -3.469573      4.588447
  H      -7.506239     -3.507370      2.129543
  H      -8.600096     -4.873158      2.459106
  H     -10.745269     -4.499657      3.608409
  H     -12.419699     -2.911595      4.496295
  H     -11.796846      0.804139      4.769102
  H     -13.101307     -0.345390      4.432230
  H     -14.342133     -1.234830      6.226092
  H     -14.662244     -1.622309      8.659396
  H     -12.849596     -1.033619     10.267012
  H     -10.718319     -0.056055      9.416929
  H     -10.399779      0.310635      6.983085
  H      -9.582187      0.299968      4.106878
  H      -7.902629     -1.293892      3.221329
  H      -4.451248     -6.067576      7.064433
  H      -2.849374     -6.787981      7.342470
  H      -3.462420     -5.558633      8.463065
  H      -3.483837     -3.857049      6.670142
  H      -1.176285     -3.358265      6.464766
  H      -1.575975     -3.925120      8.099222
  H      -0.918225     -6.395570      8.700964
  H       0.897769     -8.056722      8.499619
  H       2.981429     -8.515972      5.616857
  H       2.629390     -9.047171      7.257625
  H       5.270837     -9.380773      6.179654
  H       7.546940     -8.693267      6.886277
  H       7.866786     -6.601004      8.209399
  H       5.882336     -5.220876      8.823142
  H       3.610280     -5.914028      8.108015
  H       2.459617     -5.951660      5.087071
  H       0.624540     -4.301969      5.276476
  N      -4.664363     -2.220056      4.857628
  H      -5.130806     -2.406435      5.751906
  H      -5.335807     -1.662075      4.319387
  H      -3.884856     -1.593183      5.071817
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.602662398838
  N      -3.302688     -3.338321      2.105684
  C      -2.870484     -4.232898      1.026732
  C      -2.585228     -5.619386      1.589810
  N      -3.613219     -6.009009      2.589433
  C      -4.880581     -6.462813      1.952583
  C      -6.049725     -6.265235      2.911291
  N      -5.921996     -4.950655      3.560408
  Mo     -4.079102     -4.222825      3.726791
  N      -2.896459     -5.103172      5.081526
  C      -2.209722     -6.306327      4.597318
  C      -3.083523     -7.004693      3.558738
  H      -1.996755     -7.030331      5.402509
  H      -1.224904     -6.060405      4.157462
  H      -3.948365     -7.458995      4.062657
  H      -2.532066     -7.803299      3.025903
  H      -6.981981     -6.357608      2.321507
  H      -6.078976     -7.092366      3.651078
  H      -5.031878     -5.826129      1.069040
  H      -4.799700     -7.513631      1.614301
  H      -1.942146     -3.885356      0.539220
  H      -3.631024     -4.301886      0.220033
  H      -1.624139     -5.594399      2.119835
  H      -2.515660     -6.370565      0.778373
  C      -3.335462     -1.499746      0.373433
  C      -3.175492     -1.906128      1.844379
  C      -1.860616     -1.324226      2.460602
  C      -0.617204     -2.072119      2.077387
  C      -0.244281     -3.221977      2.792763
  C       0.870605     -3.969708      2.420499
  C       1.662121     -3.592312      1.326233
  C       2.873905     -4.410856      0.926962
  C       3.759336     -4.805187      2.089192
  C       4.306174     -3.820544      2.926810
  C       5.123120     -4.168764      4.002123
  C       5.409959     -5.512727      4.261960
  C       4.870079     -6.500251      3.437689
  C       4.048584     -6.147358      2.362224
  C       1.302249     -2.437633      0.621486
  C       0.179606     -1.691365      0.989770
  C      -7.896973     -5.320256      5.061591
  C      -7.183315     -4.404581      4.059971
  C      -8.138533     -3.963130      2.907295
  C      -9.181586     -2.988149      3.368113
  C     -10.479990     -3.391871      3.718537
  C     -11.412918     -2.481766      4.212266
  C     -11.085310     -1.127255      4.372675
  C     -12.090896     -0.150029      4.943617
  C     -12.319976     -0.357892      6.426769
  C     -13.527000     -0.881600      6.905690
  C     -13.722893     -1.099268      8.272575
  C     -12.710141     -0.792247      9.182454
  C     -11.500940     -0.266604      8.715896
  C     -11.309321     -0.054246      7.350958
  C      -9.794679     -0.716956      4.016338
  C      -8.860683     -1.630040      3.524781
  C      -3.449310     -5.986433      7.359744
  C      -2.857390     -4.844499      6.519527
  C      -1.476550     -4.350911      7.057997
  C      -0.320368     -5.312271      6.979909
  C      -0.189235     -6.387452      7.871383
  C       0.864584     -7.295940      7.752835
  C       1.830100     -7.160094      6.747955
  C       2.966988     -8.141830      6.627486
  C       4.324104     -7.636549      7.086782
  C       5.478022     -8.356220      6.740999
  C       6.741576     -7.928286      7.147575
  C       6.874737     -6.765472      7.913012
  C       5.733368     -6.044682      8.267514
  C       4.468955     -6.477282      7.857227
  C       1.722736     -6.066499      5.876855
  C       0.670178     -5.161967      5.997065
  H      -4.270964     -1.901797     -0.041779
  H      -2.503259     -1.859340     -0.248086
  H      -3.366579     -0.403594      0.286687
  H      -3.990564     -1.402924      2.395396
  H      -1.774736     -0.260525      2.182990
  H      -1.975133     -1.375991      3.555322
  H      -0.856220     -3.539443      3.639862
  H       1.144841     -4.856808      2.996757
  H       3.464159     -3.832726      0.197113
  H       2.547053     -5.323754      0.401330
  H       4.074816     -2.769858      2.735837
  H       5.536891     -3.389405      4.644982
  H       6.038652     -5.789666      5.109426
  H       5.084397     -7.551280      3.638868
  H       3.624492     -6.925241      1.722179
  H       1.913923     -2.112919     -0.224354
  H      -0.076746     -0.790657      0.426069
  H      -7.214882     -5.582754      5.884129
  H      -8.783200     -4.828154      5.488486
  H      -8.230180     -6.253518      4.582763
  H      -6.917371     -3.477326      4.594134
  H      -7.503366     -3.498670      2.136004
  H      -8.618709     -4.847305      2.459507
  H     -10.761902     -4.441081      3.598533
  H     -12.414683     -2.827275      4.480541
  H     -11.732196      0.876088      4.766939
  H     -13.052202     -0.250909      4.416194
  H     -14.324236     -1.119718      6.197158
  H     -14.671252     -1.508342      8.626375
  H     -12.860728     -0.959620     10.250313
  H     -10.704364     -0.020593      9.420856
  H     -10.359144      0.347979      6.990920
  H      -9.521616      0.336857      4.117588
  H      -7.863670     -1.282540      3.238475
  H      -4.469999     -6.202369      7.011818
  H      -2.862050     -6.912073      7.282644
  H      -3.493016     -5.712288      8.424976
  H      -3.521282     -3.975058      6.672340
  H      -1.222072     -3.442183      6.489979
  H      -1.626915     -4.046863      8.108281
  H      -0.919109     -6.517394      8.673217
  H       0.940761     -8.128780      8.457052
  H       3.062442     -8.469551      5.579513
  H       2.719055     -9.048559      7.205115
  H       5.380905     -9.260268      6.133759
  H       7.626861     -8.499215      6.860699
  H       7.862455     -6.424098      8.227560
  H       5.824937     -5.134457      8.863463
  H       3.583289     -5.899889      8.127398
  H       2.479065     -5.917845      5.101640
  H       0.607582     -4.316829      5.309449
  N      -4.649305     -2.284041      4.883325
  H      -5.109406     -2.475955      5.779546
  H      -5.319163     -1.714111      4.355872
  H      -3.859832     -1.668255      5.096385
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.602766443884
  N      -3.310275     -3.354361      2.099238
  C      -2.891589     -4.251411      1.016788
  C      -2.611599     -5.640041      1.577109
  N      -3.633407     -6.021485      2.586014
  C      -4.908919     -6.468052      1.959835
  C      -6.067574     -6.262424      2.928898
  N      -5.927338     -4.946439      3.572285
  Mo     -4.078922     -4.231729      3.726863
  N      -2.891593     -5.119563      5.072237
  C      -2.214841     -6.325531      4.581435
  C      -3.101979     -7.019971      3.551551
  H      -1.996885     -7.050064      5.385228
  H      -1.233187     -6.083897      4.131932
  H      -3.965607     -7.467903      4.063065
  H      -2.560040     -7.822446      3.014258
  H      -7.006589     -6.353131      2.349082
  H      -6.092253     -7.086188      3.672964
  H      -5.064167     -5.831976      1.076557
  H      -4.836639     -7.520276      1.622784
  H      -1.963848     -3.909244      0.523485
  H      -3.658482     -4.314069      0.215342
  H      -1.645887     -5.623512      2.098326
  H      -2.555858     -6.392214      0.765143
  C      -3.334127     -1.518790      0.365072
  C      -3.176466     -1.922387      1.836571
  C      -1.859358     -1.342932      2.450442
  C      -0.616919     -2.092281      2.066822
  C      -0.242542     -3.240189      2.785334
  C       0.872625     -3.987084      2.414491
  C       1.663235     -3.611518      1.319678
  C       2.876442     -4.429367      0.929256
  C       3.754388     -4.808499      2.100749
  C       4.284185     -3.814449      2.937820
  C       5.088036     -4.149839      4.026625
  C       5.375138     -5.490158      4.303141
  C       4.849267     -6.487453      3.481000
  C       4.044719     -6.147085      2.389177
  C       1.303657     -2.458366      0.612361
  C       0.180065     -1.712320      0.978627
  C      -7.905627     -5.288395      5.074811
  C      -7.183013     -4.384252      4.068942
  C      -8.133194     -3.938441      2.914392
  C      -9.175971     -2.962333      3.374258
  C     -10.477467     -3.364607      3.714704
  C     -11.410559     -2.454613      4.208467
  C     -11.079758     -1.102145      4.379421
  C     -12.086106     -0.125957      4.950966
  C     -12.327878     -0.346295      6.430372
  C     -13.542288     -0.866040      6.894796
  C     -13.750238     -1.095995      8.257909
  C     -12.742382     -0.805329      9.178495
  C     -11.525919     -0.283720      8.726470
  C     -11.322219     -0.059137      7.365199
  C      -9.785690     -0.693451      4.033591
  C      -8.851634     -1.606342      3.541389
  C      -3.429211     -6.018724      7.346048
  C      -2.848809     -4.867124      6.511297
  C      -1.470530     -4.367490      7.049316
  C      -0.306687     -5.318049      6.958184
  C      -0.169026     -6.405210      7.833539
  C       0.891874     -7.303794      7.703797
  C       1.862375     -7.142175      6.707777
  C       3.009411     -8.112257      6.578176
  C       4.356772     -7.613861      7.072957
  C       5.518754     -8.319857      6.725861
  C       6.773852     -7.901107      7.166681
  C       6.890240     -6.761180      7.968328
  C       5.740627     -6.054301      8.324484
  C       4.484659     -6.478015      7.880288
  C       1.749416     -6.035072      5.853432
  C       0.684883     -5.144265      5.979896
  H      -4.271147     -1.917399     -0.049767
  H      -2.502920     -1.883099     -0.255323
  H      -3.360414     -0.422401      0.276377
  H      -3.989954     -1.415175      2.386218
  H      -1.772224     -0.279640      2.170337
  H      -1.972615     -1.391819      3.545288
  H      -0.852674     -3.555045      3.635379
  H       1.149117     -4.871764      2.993323
  H       3.467820     -3.857353      0.195313
  H       2.553173     -5.349336      0.413795
  H       4.049628     -2.766545      2.735722
  H       5.487986     -3.363299      4.669507
  H       5.989756     -5.756704      5.163322
  H       5.059487     -7.536740      3.697714
  H       3.629138     -6.932370      1.752544
  H       1.916022     -2.134799     -0.233531
  H      -0.077068     -0.813036      0.412895
  H      -7.225931     -5.554616      5.898019
  H      -8.786681     -4.784903      5.499890
  H      -8.248946     -6.220181      4.599928
  H      -6.908473     -3.457203      4.598759
  H      -7.495099     -3.473993      2.145483
  H      -8.614320     -4.820636      2.463524
  H     -10.761627     -4.412314      3.587295
  H     -12.414925     -2.798788      4.468916
  H     -11.722633      0.900430      4.785892
  H     -13.043663     -0.219048      4.415217
  H     -14.335610     -1.091770      6.177872
  H     -14.704112     -1.502000      8.600327
  H     -12.902290     -0.982497     10.243441
  H     -10.732950     -0.050812      9.439901
  H     -10.366333      0.339549      7.016607
  H      -9.509907      0.358829      4.143425
  H      -7.851775     -1.260096      3.263758
  H      -4.449217     -6.240694      7.000389
  H      -2.834237     -6.938782      7.260966
  H      -3.471328     -5.751377      8.413440
  H      -3.518119     -4.003440      6.671507
  H      -1.225103     -3.450341      6.491245
  H      -1.621480     -4.076839      8.103523
  H      -0.900806     -6.553867      8.630404
  H       0.972274     -8.146923      8.395186
  H       3.123406     -8.409391      5.522409
  H       2.759263     -9.036757      7.125792
  H       5.434799     -9.206151      6.091233
  H       7.665721     -8.460885      6.878082
  H       7.871429     -6.426489      8.309446
  H       5.819167     -5.162043      8.948791
  H       3.592743     -5.911682      8.152987
  H       2.507497     -5.867711      5.083496
  H       0.615480     -4.289696      5.302518
  N      -4.628262     -2.290548      4.886898
  H      -5.080173     -2.481366      5.787472
  H      -5.301991     -1.720934      4.364082
  H      -3.836194     -1.675711      5.091622
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.602900927139
  N      -3.310755     -3.380981      2.160696
  C      -2.903663     -4.283041      1.078369
  C      -2.629409     -5.671405      1.639511
  N      -3.646175     -6.038541      2.660107
  C      -4.931055     -6.477178      2.046254
  C      -6.075084     -6.257394      3.027282
  N      -5.923536     -4.935733      3.654069
  Mo     -4.069242     -4.241064      3.798891
  N      -2.878664     -5.133449      5.137300
  C      -2.213740     -6.343381      4.641469
  C      -3.116223     -7.038252      3.626955
  H      -1.986072     -7.063544      5.445664
  H      -1.238217     -6.106346      4.178222
  H      -3.979276     -7.474412      4.148695
  H      -2.586203     -7.847334      3.089456
  H      -7.022076     -6.353046      2.463206
  H      -6.090114     -7.068274      3.784006
  H      -5.090903     -5.846904      1.159791
  H      -4.867880     -7.531564      1.717254
  H      -1.974667     -3.946750      0.583729
  H      -3.673805     -4.338583      0.280542
  H      -1.657992     -5.664540      2.149840
  H      -2.590933     -6.426492      0.830630
  C      -3.321068     -1.545992      0.428141
  C      -3.166218     -1.947809      1.898407
  C      -1.841217     -1.384179      2.509998
  C      -0.604420     -2.132082      2.103559
  C      -0.235691     -3.301298      2.790378
  C       0.879903     -4.039405      2.403867
  C       1.676915     -3.633444      1.325243
  C       2.897127     -4.434335      0.926117
  C       3.784690     -4.808415      2.092384
  C       4.278652     -3.819010      2.956077
  C       5.092218     -4.155206      4.037668
  C       5.424932     -5.491343      4.280909
  C       4.933833     -6.484436      3.432468
  C       4.120056     -6.143556      2.347830
  C       1.320405     -2.461940      0.646845
  C       0.195234     -1.725049      1.027206
  C      -7.923785     -5.209966      5.134694
  C      -7.172332     -4.336538      4.123700
  C      -8.091513     -3.890939      2.946711
  C      -9.146581     -2.914445      3.380973
  C     -10.459622     -3.317215      3.670547
  C     -11.407690     -2.408745      4.137896
  C     -11.080206     -1.059110      4.332409
  C     -12.105372     -0.086356      4.875006
  C     -12.411398     -0.328586      6.339213
  C     -13.651619     -0.838154      6.742451
  C     -13.920562     -1.088154      8.091236
  C     -12.948766     -0.828162      9.058512
  C     -11.706977     -0.317069      8.667706
  C     -11.442241     -0.072411      7.320418
  C      -9.773622     -0.650437      4.037336
  C      -8.824949     -1.561723      3.570730
  C      -3.407583     -6.034439      7.405258
  C      -2.831475     -4.878181      6.576270
  C      -1.448914     -4.379773      7.104298
  C      -0.284095     -5.327255      6.989104
  C      -0.122241     -6.415532      7.858971
  C       0.936436     -7.312579      7.699627
  C       1.877315     -7.149497      6.675626
  C       3.022906     -8.114917      6.505350
  C       4.380626     -7.613167      6.967086
  C       5.536060     -8.306478      6.575893
  C       6.801496     -7.879380      6.977135
  C       6.934822     -6.743530      7.781945
  C       5.791815     -6.048835      8.181045
  C       4.525345     -6.481607      7.777537
  C       1.741238     -6.040021      5.827800
  C       0.681572     -5.148865      5.986611
  H      -4.262574     -1.933238      0.013076
  H      -2.493722     -1.919150     -0.192083
  H      -3.335052     -0.449674      0.341145
  H      -3.974917     -1.433429      2.448543
  H      -1.750861     -0.317665      2.244547
  H      -1.947214     -1.448156      3.604654
  H      -0.851095     -3.634953      3.630484
  H       1.154747     -4.938452      2.960167
  H       3.476032     -3.851080      0.191021
  H       2.584295     -5.357988      0.410972
  H       4.009971     -2.774576      2.780102
  H       5.463150     -3.372284      4.701954
  H       6.045513     -5.758696      5.136131
  H       5.178562     -7.531456      3.622813
  H       3.731528     -6.926329      1.691237
  H       1.937577     -2.115975     -0.186472
  H      -0.058425     -0.810369      0.485022
  H      -7.260220     -5.477626      5.970196
  H      -8.798273     -4.679908      5.539434
  H      -8.281583     -6.141407      4.670252
  H      -6.888752     -3.405283      4.641832
  H      -7.436368     -3.427297      2.191968
  H      -8.561506     -4.773260      2.484834
  H     -10.741262     -4.363162      3.524583
  H     -12.421475     -2.752482      4.359005
  H     -11.732108      0.940850      4.740083
  H     -13.039427     -0.168254      4.297824
  H     -14.416898     -1.040139      5.988926
  H     -14.893766     -1.485616      8.385761
  H     -13.156350     -1.020890     10.112439
  H     -10.941924     -0.108140      9.418059
  H     -10.466828      0.318316      7.020130
  H      -9.499487      0.400048      4.165594
  H      -7.814981     -1.215339      3.332089
  H      -4.428661     -6.257517      7.063778
  H      -2.809772     -6.951458      7.312909
  H      -3.445016     -5.770896      8.473441
  H      -3.500494     -4.015903      6.742564
  H      -1.211237     -3.457936      6.551216
  H      -1.590461     -4.098791      8.162216
  H      -0.831799     -6.565615      8.675204
  H       1.037345     -8.156070      8.387688
  H       3.109351     -8.394910      5.441352
  H       2.791891     -9.049261      7.044354
  H       5.438645     -9.188713      5.937617
  H       7.687982     -8.428835      6.654356
  H       7.924019     -6.401957      8.091481
  H       5.883723     -5.159305      8.807337
  H       3.638414     -5.923483      8.081975
  H       2.477769     -5.870281      5.037791
  H       0.596463     -4.291592      5.314281
  N      -4.595598     -2.295857      4.955187
  H      -5.039517     -2.487199      5.859303
  H      -5.275723     -1.734995      4.431539
  H      -3.805161     -1.674974      5.150649
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.603049820346
  N      -3.309998     -3.353781      2.137963
  C      -2.914050     -4.262053      1.056451
  C      -2.635213     -5.648012      1.622572
  N      -3.639405     -6.008970      2.657346
  C      -4.930001     -6.454171      2.060598
  C      -6.065167     -6.227057      3.050791
  N      -5.910213     -4.898853      3.664507
  Mo     -4.052151     -4.205637      3.789651
  N      -2.849514     -5.089390      5.126351
  C      -2.187181     -6.299981      4.628460
  C      -3.097770     -7.001374      3.624821
  H      -1.948719     -7.017649      5.431695
  H      -1.216827     -6.063092      4.153615
  H      -3.954801     -7.436280      4.157512
  H      -2.571026     -7.812856      3.087066
  H      -7.017300     -6.331839      2.496784
  H      -6.070250     -7.031943      3.814383
  H      -5.099454     -5.831174      1.170643
  H      -4.869733     -7.511342      1.739145
  H      -1.989757     -3.929908      0.550364
  H      -3.691669     -4.322703      0.265902
  H      -1.657522     -5.639737      2.121098
  H      -2.606647     -6.407145      0.816581
  C      -3.308146     -1.523736      0.397698
  C      -3.156677     -1.923590      1.869675
  C      -1.828467     -1.367699      2.481172
  C      -0.597933     -2.130415      2.085021
  C      -0.251205     -3.304709      2.774728
  C       0.856394     -4.058920      2.396337
  C       1.668499     -3.663382      1.324515
  C       2.879587     -4.482753      0.931835
  C       3.761758     -4.864722      2.100706
  C       4.261483     -3.880434      2.967000
  C       5.074768     -4.223886      4.046737
  C       5.403529     -5.562042      4.284379
  C       4.908668     -6.549810      3.432021
  C       4.092864     -6.202015      2.351039
  C       1.334116     -2.486503      0.644249
  C       0.216299     -1.734030      1.015941
  C      -7.910206     -5.168572      5.148072
  C      -7.159137     -4.299499      4.132369
  C      -8.081318     -3.860376      2.954857
  C      -9.148846     -2.898173      3.389124
  C     -10.459204     -3.316657      3.669378
  C     -11.419029     -2.422118      4.139337
  C     -11.106810     -1.070508      4.345903
  C     -12.144780     -0.113426      4.892153
  C     -12.459035     -0.374681      6.351281
  C     -13.698822     -0.896396      6.740125
  C     -13.975361     -1.164258      8.083954
  C     -13.011679     -0.910228      9.060886
  C     -11.770363     -0.387241      8.684531
  C     -11.498040     -0.124852      7.342128
  C      -9.803583     -0.645693      4.059268
  C      -8.842994     -1.543150      3.590089
  C      -3.371484     -5.976068      7.406217
  C      -2.794706     -4.829137      6.563717
  C      -1.407676     -4.333084      7.083246
  C      -0.251402     -5.291183      6.973292
  C      -0.098581     -6.372616      7.853166
  C       0.951075     -7.281123      7.701318
  C       1.892064     -7.136814      6.674791
  C       3.027660     -8.114939      6.513703
  C       4.387654     -7.627594      6.983155
  C       5.537755     -8.335559      6.602537
  C       6.805374     -7.920565      7.009459
  C       6.946308     -6.783031      7.810693
  C       5.808550     -6.074330      8.200058
  C       4.539921     -6.494316      7.789771
  C       1.765441     -6.034649      5.816158
  C       0.714969     -5.131431      5.968012
  H      -4.252500     -1.905227     -0.016524
  H      -2.483822     -1.904884     -0.221485
  H      -3.313979     -0.427574      0.306973
  H      -3.961070     -1.401385      2.418880
  H      -1.726650     -0.303492      2.210787
  H      -1.939579     -1.426011      3.575779
  H      -0.879866     -3.630498      3.607263
  H       1.112316     -4.963580      2.952992
  H       3.467599     -3.910390      0.195471
  H       2.556162     -5.404246      0.419497
  H       3.997201     -2.834294      2.794812
  H       5.450474     -3.444646      4.712736
  H       6.026183     -5.834931      5.136986
  H       5.152118     -7.598021      3.616025
  H       3.703024     -6.980650      1.690347
  H       1.962069     -2.149709     -0.184740
  H      -0.020774     -0.816115      0.471804
  H      -7.244904     -5.432656      5.983449
  H      -8.784447     -4.637760      5.552160
  H      -8.268234     -6.102219      4.688105
  H      -6.875830     -3.365589      4.646025
  H      -7.429007     -3.387241      2.203385
  H      -8.540120     -4.746485      2.488852
  H     -10.728629     -4.364666      3.515254
  H     -12.429870     -2.778448      4.353910
  H     -11.780398      0.918701      4.771024
  H     -13.074254     -0.197754      4.307891
  H     -14.457786     -1.093887      5.979039
  H     -14.948107     -1.571084      8.367036
  H     -13.225070     -1.116983     10.110993
  H     -11.011427     -0.183183      9.442399
  H     -10.522658      0.274459      7.053239
  H      -9.541087      0.406584      4.197143
  H      -7.835671     -1.184210      3.359212
  H      -4.394902     -6.197877      7.070776
  H      -2.777928     -6.896359      7.319258
  H      -3.403505     -5.703901      8.472365
  H      -3.459655     -3.962832      6.727256
  H      -1.165915     -3.418149      6.520405
  H      -1.542976     -4.041704      8.139175
  H      -0.809000     -6.508062      8.671275
  H       1.044448     -8.119372      8.396873
  H       3.117807     -8.397732      5.451337
  H       2.782833     -9.045391      7.053437
  H       5.434476     -9.219290      5.967182
  H       7.687698     -8.481069      6.694392
  H       7.937286     -6.451094      8.124983
  H       5.906372     -5.183391      8.823473
  H       3.657235     -5.925090      8.086062
  H       2.502966     -5.879083      5.024270
  H       0.637069     -4.280264      5.288066
  N      -4.576361     -2.253405      4.940247
  H      -5.015457     -2.442705      5.847160
  H      -5.262565     -1.700189      4.416610
  H      -3.789988     -1.625482      5.129262
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.603113229801
  N      -3.315587     -3.337590      2.131946
  C      -2.929506     -4.257156      1.055976
  C      -2.642254     -5.637082      1.633985
  N      -3.629409     -5.986803      2.688272
  C      -4.926428     -6.445984      2.116470
  C      -6.050087     -6.206943      3.117595
  N      -5.893036     -4.867547      3.707857
  Mo     -4.032616     -4.171539      3.804699
  N      -2.810139     -5.035520      5.139781
  C      -2.149725     -6.248557      4.645491
  C      -3.070061     -6.964343      3.660139
  H      -1.897906     -6.958028      5.452152
  H      -1.185773     -6.012750      4.155840
  H      -3.917928     -7.396321      4.209699
  H      -2.546729     -7.780315      3.125309
  H      -7.008819     -6.326722      2.577972
  H      -6.040912     -6.999962      3.893832
  H      -5.110289     -5.837344      1.219262
  H      -4.866994     -7.507873      1.809980
  H      -2.011436     -3.929400      0.536100
  H      -3.715449     -4.328833      0.274323
  H      -1.657096     -5.623389      2.117458
  H      -2.625592     -6.405482      0.836110
  C      -3.301132     -1.518654      0.377019
  C      -3.151803     -1.911281      1.852081
  C      -1.820052     -1.360274      2.459662
  C      -0.594544     -2.134695      2.072045
  C      -0.266898     -3.314121      2.762599
  C       0.836958     -4.078295      2.393426
  C       1.664665     -3.687955      1.331058
  C       2.872708     -4.518261      0.949453
  C       3.753338     -4.893673      2.122800
  C       4.240434     -3.906029      2.992531
  C       5.060901     -4.242033      4.069352
  C       5.410332     -5.575959      4.300713
  C       4.927948     -6.567242      3.445258
  C       4.104270     -6.227089      2.367666
  C       1.347708     -2.507301      0.649213
  C       0.233473     -1.744773      1.011544
  C      -7.899658     -5.121213      5.188344
  C      -7.143013     -4.263725      4.166302
  C      -8.061076     -3.836151      2.981101
  C      -9.144010     -2.886415      3.403380
  C     -10.453454     -3.318956      3.667162
  C     -11.428216     -2.435683      4.127281
  C     -11.132884     -1.080948      4.339728
  C     -12.188183     -0.136302      4.874478
  C     -12.527116     -0.411094      6.325465
  C     -13.771999     -0.939624      6.687908
  C     -14.071482     -1.220162      8.024236
  C     -13.125931     -0.972133      9.020277
  C     -11.879657     -0.442623      8.670331
  C     -11.584430     -0.167731      7.335334
  C      -9.831161     -0.641873      4.069063
  C      -8.855406     -1.528245      3.610040
  C      -3.326722     -5.908396      7.428269
  C      -2.749162     -4.769317      6.574970
  C      -1.357353     -4.278713      7.087170
  C      -0.210065     -5.246232      6.969077
  C      -0.066404     -6.333722      7.843033
  C       0.967845     -7.257279      7.678758
  C       1.902195     -7.123014      6.644890
  C       3.017260     -8.121606      6.468872
  C       4.387348     -7.669343      6.943156
  C       5.521728     -8.398086      6.554501
  C       6.798516     -8.012969      6.961908
  C       6.964747     -6.885519      7.772636
  C       5.842662     -6.157267      8.171229
  C       4.564747     -6.546917      7.759652
  C       1.786739     -6.014314      5.793319
  C       0.752159     -5.095170      5.958387
  H      -4.248443     -1.896106     -0.034293
  H      -2.480201     -1.909380     -0.240451
  H      -3.299453     -0.423033      0.278824
  H      -3.951373     -1.378814      2.398665
  H      -1.710216     -0.298696      2.182314
  H      -1.932915     -1.411152      3.554653
  H      -0.908962     -3.636242      3.585945
  H       1.076402     -4.988285      2.949202
  H       3.465543     -3.956780      0.208636
  H       2.545974     -5.442806      0.444860
  H       3.960791     -2.863145      2.825259
  H       5.426756     -3.459983      4.737588
  H       6.039516     -5.843270      5.150751
  H       5.187502     -7.612480      3.623677
  H       3.726229     -7.008495      1.703410
  H       1.987024     -2.175169     -0.172980
  H       0.010582     -0.823491      0.467095
  H      -7.236442     -5.378957      6.027451
  H      -8.773828     -4.585321      5.585515
  H      -8.258749     -6.058433      4.736422
  H      -6.860461     -3.324905      4.671539
  H      -7.406986     -3.356770      2.234968
  H      -8.504872     -4.728124      2.511546
  H     -10.709479     -4.369713      3.508888
  H     -12.437566     -2.802959      4.329997
  H     -11.830281      0.899653      4.767342
  H     -13.106533     -0.223899      4.273207
  H     -14.516810     -1.132507      5.911783
  H     -15.047849     -1.632324      8.286425
  H     -13.357072     -1.188906     10.064596
  H     -11.134561     -0.243592      9.443122
  H     -10.604855      0.235903      7.067357
  H      -9.581412      0.412873      4.211986
  H      -7.849429     -1.157999      3.391846
  H      -4.352496     -6.127817      7.098305
  H      -2.737619     -6.832094      7.344558
  H      -3.353238     -5.629948      8.492924
  H      -3.410115     -3.899113      6.735884
  H      -1.113533     -3.365608      6.522109
  H      -1.483661     -3.986495      8.143971
  H      -0.774228     -6.463531      8.664413
  H       1.052442     -8.101565      8.368216
  H       3.100969     -8.391323      5.403104
  H       2.753940     -9.053747      6.997002
  H       5.398785     -9.273746      5.911479
  H       7.668381     -8.588902      6.640065
  H       7.963053     -6.576828      8.087438
  H       5.960195     -5.274331      8.802598
  H       3.694658     -5.962066      8.062661
  H       2.520068     -5.866133      4.996221
  H       0.681385     -4.240133      5.283199
  N      -4.556583     -2.207831      4.939957
  H      -4.993788     -2.391329      5.848976
  H      -5.247329     -1.665486      4.411192
  H      -3.775731     -1.571178      5.122343
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.603148506090
  N      -3.321547     -3.330737      2.127357
  C      -2.931550     -4.247156      1.049988
  C      -2.640324     -5.627352      1.625632
  N      -3.625493     -5.980954      2.680578
  C      -4.921922     -6.443478      2.110035
  C      -6.045493     -6.208438      3.112362
  N      -5.890529     -4.869904      3.704972
  Mo     -4.032472     -4.167994      3.800065
  N      -2.803349     -5.029044      5.130542
  C      -2.141921     -6.241597      4.635701
  C      -3.062156     -6.958000      3.650671
  H      -1.889949     -6.950663      5.442490
  H      -1.178056     -6.004156      4.146660
  H      -3.908085     -7.392214      4.201523
  H      -2.538103     -7.772337      3.114277
  H      -7.004371     -6.328284      2.573296
  H      -6.034884     -7.002855      3.887039
  H      -5.108689     -5.834603      1.213529
  H      -4.859494     -7.504684      1.802337
  H      -2.014504     -3.914985      0.531484
  H      -3.717081     -4.319840      0.268161
  H      -1.654926     -5.611612      2.108451
  H      -2.622859     -6.395158      0.827474
  C      -3.305660     -1.505839      0.378606
  C      -3.156772     -1.903116      1.852629
  C      -1.825649     -1.353284      2.462007
  C      -0.600122     -2.127971      2.074760
  C      -0.273831     -3.307681      2.765140
  C       0.826949     -4.075034      2.393292
  C       1.654034     -3.686733      1.329519
  C       2.857243     -4.522406      0.944068
  C       3.738645     -4.906989      2.114108
  C       4.223501     -3.926566      2.993261
  C       5.046089     -4.270793      4.065983
  C       5.399464     -5.605948      4.283905
  C       4.919319     -6.589996      3.419121
  C       4.093872     -6.241702      2.345486
  C       1.339994     -2.504068      0.649834
  C       0.227804     -1.739230      1.013876
  C      -7.900008     -5.131219      5.181029
  C      -7.141140     -4.268413      4.165373
  C      -8.056004     -3.833647      2.980469
  C      -9.138836     -2.884507      3.404476
  C     -10.448400     -3.316925      3.667870
  C     -11.422510     -2.434033      4.130008
  C     -11.126553     -1.079644      4.344208
  C     -12.181575     -0.135269      4.880021
  C     -12.523282     -0.413770      6.329605
  C     -13.769730     -0.940749      6.688819
  C     -14.071613     -1.224384      8.023961
  C     -13.126900     -0.981028      9.021992
  C     -11.879072     -0.453115      8.675226
  C     -11.581477     -0.175147      7.341418
  C      -9.824823     -0.640708      4.073831
  C      -8.849525     -1.526896      3.613509
  C      -3.326545     -5.901891      7.417540
  C      -2.742342     -4.764636      6.566245
  C      -1.349677     -4.279187      7.081362
  C      -0.204918     -5.250799      6.969307
  C      -0.063661     -6.332842      7.850623
  C       0.970403     -7.257968      7.694318
  C       1.905934     -7.131946      6.660301
  C       3.022752     -8.130530      6.496465
  C       4.391481     -7.667740      6.964953
  C       5.528086     -8.400600      6.590764
  C       6.803508     -8.004690      6.991970
  C       6.966248     -6.861931      7.781762
  C       5.841994     -6.129493      8.166109
  C       4.565418     -6.530140      7.760948
  C       1.791429     -6.030090      5.800175
  C       0.758262     -5.108297      5.958429
  H      -4.252311     -1.883035     -0.034412
  H      -2.483958     -1.893370     -0.239777
  H      -3.305349     -0.409951      0.284100
  H      -3.956996     -1.372410      2.400000
  H      -1.715811     -0.291685      2.185017
  H      -1.938501     -1.404423      3.557057
  H      -0.914281     -3.627551      3.590705
  H       1.063935     -4.986266      2.948059
  H       3.452533     -3.962642      0.203910
  H       2.524486     -5.443196      0.436546
  H       3.939897     -2.883023      2.837235
  H       5.409830     -3.494376      4.741889
  H       6.029611     -5.880214      5.131127
  H       5.181315     -7.636057      3.587941
  H       3.717019     -7.017776      1.674328
  H       1.978918     -2.173065     -0.173120
  H       0.006154     -0.817422      0.469792
  H      -7.238427     -5.394695      6.019647
  H      -8.774112     -4.596667      5.579932
  H      -8.259700     -6.065151      4.722920
  H      -6.858840     -3.332824      4.676745
  H      -7.399610     -3.351298      2.238287
  H      -8.499112     -4.722915      2.505143
  H     -10.704805     -4.367327      3.507907
  H     -12.431925     -2.800952      4.332866
  H     -11.822028      0.900484      4.776608
  H     -13.098942     -0.219793      4.276786
  H     -14.513821     -1.129859      5.911079
  H     -15.049164     -1.635307      8.283642
  H     -13.359923     -1.200205     10.065386
  H     -11.134669     -0.257691      9.449603
  H     -10.600725      0.227269      7.075884
  H      -9.574599      0.413671      4.218513
  H      -7.843471     -1.156668      3.395589
  H      -4.353101     -6.115573      7.086109
  H      -2.742443     -6.828741      7.333395
  H      -3.352881     -5.624634      8.482468
  H      -3.400254     -3.891971      6.726392
  H      -1.100594     -3.368233      6.515032
  H      -1.477831     -3.983500      8.136920
  H      -0.771145     -6.455305      8.673378
  H       1.054557     -8.096436      8.390890
  H       3.107355     -8.414528      5.434406
  H       2.761678     -9.055673      7.037859
  H       5.407990     -9.288519      5.964185
  H       7.675113     -8.584361      6.681745
  H       7.963502     -6.544854      8.091516
  H       5.956732     -5.234811      8.781244
  H       3.693703     -5.941972      8.052598
  H       2.525931     -5.887807      5.003167
  H       0.688920     -4.258081      5.277364
  N      -4.559765     -2.208513      4.939544
  H      -5.003709     -2.393991      5.844915
  H      -5.245405     -1.662723      4.407700
  H      -3.778796     -1.574123      5.129620
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.603187050651
  N      -3.332916     -3.334788      2.137376
  C      -2.940217     -4.247973      1.058039
  C      -2.646861     -5.629250      1.630377
  N      -3.628843     -5.985210      2.687520
  C      -4.925876     -6.450306      2.120365
  C      -6.048173     -6.217118      3.124793
  N      -5.892783     -4.879279      3.718824
  Mo     -4.035950     -4.174221      3.811060
  N      -2.798488     -5.033454      5.134804
  C      -2.137702     -6.245834      4.637522
  C      -3.060665     -6.962056      3.654705
  H      -1.884858     -6.954986      5.443847
  H      -1.174606     -6.007151      4.147556
  H      -3.903903     -7.397346      4.208960
  H      -2.537960     -7.775552      3.115564
  H      -7.007875     -6.335731      2.586803
  H      -6.037038     -7.012751      3.898335
  H      -5.116201     -5.842024      1.224077
  H      -4.861802     -7.511357      1.812330
  H      -2.023725     -3.912062      0.541021
  H      -3.725807     -4.320160      0.276131
  H      -1.660555     -5.613677      2.111185
  H      -2.631583     -6.396533      0.831713
  C      -3.314141     -1.504143      0.395595
  C      -3.164387     -1.906326      1.868415
  C      -1.832181     -1.358527      2.476548
  C      -0.607328     -2.133794      2.087691
  C      -0.275218     -3.307947      2.784813
  C       0.823606     -4.076971      2.410822
  C       1.642323     -3.696888      1.337675
  C       2.839720     -4.538347      0.948547
  C       3.735325     -4.911143      2.111510
  C       4.216383     -3.923972      2.985194
  C       5.055184     -4.256696      4.048988
  C       5.427533     -5.587091      4.264114
  C       4.949827     -6.578032      3.405898
  C       4.109590     -6.241091      2.340209
  C       1.323701     -2.518687      0.652462
  C       0.213847     -1.751531      1.019241
  C      -7.914123     -5.139092      5.180115
  C      -7.144000     -4.274773      4.174532
  C      -8.047728     -3.829748      2.985039
  C      -9.129870     -2.877868      3.404427
  C     -10.441502     -3.306532      3.663999
  C     -11.414478     -2.420705      4.122758
  C     -11.115437     -1.066823      4.336717
  C     -12.169960     -0.119018      4.867618
  C     -12.522455     -0.398597      6.314359
  C     -13.774547     -0.917747      6.665193
  C     -14.086148     -1.201920      7.998013
  C     -13.145629     -0.966902      9.002022
  C     -11.892225     -0.446824      8.663599
  C     -11.584979     -0.168326      7.332115
  C      -9.811702     -0.631686      4.070312
  C      -8.837336     -1.521036      3.613986
  C      -3.330152     -5.919698      7.414745
  C      -2.741477     -4.777708      6.572574
  C      -1.350561     -4.296680      7.095699
  C      -0.203330     -5.264168      6.974226
  C      -0.059123     -6.355440      7.843851
  C       0.978247     -7.275254      7.677952
  C       1.914540     -7.134419      6.646201
  C       3.037011     -8.125593      6.475395
  C       4.402350     -7.658967      6.951042
  C       5.543762     -8.383857      6.575854
  C       6.815979     -7.984318      6.983503
  C       6.970785     -6.845870      7.781108
  C       5.841778     -6.121579      8.166797
  C       4.568421     -6.525781      7.754978
  C       1.795914     -6.024416      5.797571
  C       0.759055     -5.108432      5.964793
  H      -4.260803     -1.880637     -0.017953
  H      -2.492491     -1.888881     -0.224725
  H      -3.314735     -0.407899      0.304756
  H      -3.963957     -1.376237      2.417418
  H      -1.722907     -0.297271      2.197750
  H      -1.942141     -1.407952      3.571961
  H      -0.907674     -3.620928      3.619433
  H       1.064261     -4.983982      2.970820
  H       3.428100     -3.989261      0.194789
  H       2.499303     -5.464009      0.455053
  H       3.917102     -2.884399      2.832218
  H       5.415782     -3.475193      4.720704
  H       6.069483     -5.852892      5.104962
  H       5.224996     -7.620811      3.574471
  H       3.734300     -7.022703      1.674605
  H       1.956699     -2.193229     -0.177289
  H      -0.012037     -0.833788      0.470005
  H      -7.259596     -5.411271      6.021484
  H      -8.787675     -4.601576      5.576417
  H      -8.276660     -6.068107      4.714252
  H      -6.860778     -3.343481      4.693073
  H      -7.383306     -3.346528      2.250589
  H      -8.489894     -4.715084      2.501373
  H     -10.700074     -4.356372      3.503893
  H     -12.425562     -2.784323      4.323261
  H     -11.804972      0.915290      4.768813
  H     -13.083583     -0.198032      4.257896
  H     -14.515201     -1.100268      5.882620
  H     -15.067941     -1.606790      8.251139
  H     -13.386242     -1.186533     10.043602
  H     -11.151077     -0.257966      9.442717
  H     -10.600003      0.227915      7.073032
  H      -9.558987      0.422018      4.215642
  H      -7.829467     -1.153778      3.399465
  H      -4.356314     -6.128701      7.079074
  H      -2.748220     -6.847480      7.325533
  H      -3.358656     -5.650049      8.481679
  H      -3.398936     -3.905216      6.735545
  H      -1.101776     -3.378987      6.540143
  H      -1.481232     -4.012570      8.154122
  H      -0.766136     -6.489024      8.665290
  H       1.065437     -8.120382      8.366047
  H       3.125874     -8.400176      5.411116
  H       2.780134     -9.056320      7.009084
  H       5.429983     -9.268651      5.943685
  H       7.691359     -8.557924      6.672571
  H       7.965544     -6.525900      8.095908
  H       5.950216     -5.230514      8.788296
  H       3.693111     -5.943996      8.048430
  H       2.529886     -5.871008      5.002199
  H       0.685876     -4.251781      5.291986
  N      -4.563247     -2.219414      4.956532
  H      -5.021172     -2.406260      5.854716
  H      -5.237364     -1.666021      4.417878
  H      -3.780881     -1.591263      5.160881
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.603212688712
  N      -3.351900     -3.346115      2.141429
  C      -2.961920     -4.261149      1.062436
  C      -2.662898     -5.640602      1.636118
  N      -3.635166     -5.992777      2.703920
  C      -4.936843     -6.461949      2.150973
  C      -6.049976     -6.225127      3.164611
  N      -5.890323     -4.884937      3.751800
  Mo     -4.033519     -4.178577      3.825807
  N      -2.777837     -5.029112      5.138235
  C      -2.123894     -6.245086      4.639290
  C      -3.057654     -6.965301      3.669813
  H      -1.864322     -6.950314      5.446603
  H      -1.165597     -6.009209      4.139423
  H      -3.895132     -7.396641      4.235735
  H      -2.541588     -7.781866      3.129110
  H      -7.014330     -6.345975      2.635803
  H      -6.032058     -7.017031      3.941552
  H      -5.136842     -5.859040      1.253075
  H      -4.873592     -7.524320      1.847921
  H      -2.048778     -3.923685      0.540947
  H      -3.751500     -4.336275      0.284947
  H      -1.672265     -5.623770      2.107765
  H      -2.655965     -6.410977      0.840613
  C      -3.334504     -1.518110      0.397431
  C      -3.183595     -1.917738      1.870818
  C      -1.852304     -1.367234      2.477949
  C      -0.625649     -2.140175      2.089593
  C      -0.293174     -3.314830      2.785957
  C       0.808635     -4.080483      2.413947
  C       1.630521     -3.696318      1.344889
  C       2.832234     -4.533258      0.962314
  C       3.730707     -4.894705      2.126887
  C       4.178920     -3.905990      3.016128
  C       5.020698     -4.229128      4.080702
  C       5.428918     -5.551272      4.280933
  C       4.983946     -6.543850      3.407104
  C       4.140633     -6.216623      2.340933
  C       1.311242     -2.517935      0.660370
  C       0.197470     -1.754744      1.023841
  C      -7.923678     -5.126798      5.199131
  C      -7.139801     -4.269731      4.198344
  C      -8.029468     -3.819445      3.000705
  C      -9.114253     -2.866107      3.410039
  C     -10.428079     -3.293356      3.660639
  C     -11.403476     -2.405953      4.110854
  C     -11.104706     -1.052027      4.325061
  C     -12.162674     -0.102721      4.846321
  C     -12.534567     -0.386536      6.287352
  C     -13.795026     -0.896490      6.621147
  C     -14.124428     -1.184249      7.948921
  C     -13.193559     -0.962124      8.964789
  C     -11.931884     -0.451338      8.643384
  C     -11.606893     -0.169217      7.316906
  C      -9.798712     -0.618414      4.067766
  C      -8.821938     -1.509454      3.619805
  C      -3.311611     -5.920318      7.414868
  C      -2.719429     -4.776971      6.577133
  C      -1.327235     -4.301231      7.101773
  C      -0.181558     -5.269682      6.974445
  C      -0.037231     -6.365804      7.838085
  C       0.997510     -7.287114      7.663801
  C       1.930964     -7.142649      6.629637
  C       3.050392     -8.135277      6.448786
  C       4.417967     -7.674437      6.924645
  C       5.556492     -8.401629      6.545209
  C       6.830528     -8.007956      6.952724
  C       6.990266     -6.873013      7.754356
  C       5.864230     -6.146251      8.143981
  C       4.588973     -6.544696      7.732380
  C       1.812663     -6.027443      5.788161
  C       0.778460     -5.110150      5.963702
  H      -4.279811     -1.898390     -0.015707
  H      -2.511395     -1.900591     -0.222402
  H      -3.338951     -0.422014      0.305525
  H      -3.984083     -1.388025      2.418801
  H      -1.745867     -0.306071      2.197705
  H      -1.961167     -1.415471      3.573460
  H      -0.927086     -3.630271      3.619030
  H       1.049198     -4.987489      2.973743
  H       3.418471     -3.986848      0.204692
  H       2.496728     -5.463871      0.474689
  H       3.850788     -2.873444      2.875570
  H       5.354895     -3.446741      4.764910
  H       6.073128     -5.810204      5.122147
  H       5.287081     -7.580679      3.564245
  H       3.790060     -6.999969      1.663953
  H       1.947102     -2.188774     -0.165686
  H      -0.028412     -0.836435      0.475552
  H      -7.277330     -5.404956      6.044805
  H      -8.794490     -4.580635      5.589413
  H      -8.292335     -6.052354      4.731252
  H      -6.853550     -3.339973      4.718105
  H      -7.356158     -3.335910      2.274638
  H      -8.467119     -4.703132      2.509793
  H     -10.686205     -4.343256      3.500199
  H     -12.416377     -2.767951      4.304923
  H     -11.792832      0.930657      4.756215
  H     -13.068584     -0.176089      4.224503
  H     -14.527930     -1.069011      5.829076
  H     -15.112479     -1.581918      8.188720
  H     -13.448082     -1.184645     10.002438
  H     -11.198200     -0.272693      9.431915
  H     -10.615610      0.219652      7.071031
  H      -9.546011      0.435161      4.213940
  H      -7.811963     -1.143549      3.412881
  H      -4.338877     -6.124125      7.079334
  H      -2.733284     -6.849862      7.320746
  H      -3.337875     -5.655271      8.482985
  H      -3.374331     -3.903138      6.742786
  H      -1.076938     -3.380993      6.551163
  H      -1.457214     -4.022469      8.161606
  H      -0.742840     -6.502918      8.660153
  H       1.084442     -8.136672      8.346394
  H       3.136737     -8.401385      5.382116
  H       2.792784     -9.069551      6.975730
  H       5.438963     -9.283859      5.910147
  H       7.703546     -8.583516      6.638774
  H       7.986511     -6.557636      8.069079
  H       5.976442     -5.257914      8.768699
  H       3.716167     -5.961071      8.029591
  H       2.543988     -5.871419      4.990763
  H       0.704729     -4.249682      5.295695
  N      -4.552855     -2.223755      4.972174
  H      -5.026168     -2.408192      5.862900
  H      -5.213640     -1.664039      4.423746
  H      -3.768518     -1.602209      5.189457
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.603227063673
  N      -3.353515     -3.348663      2.143260
  C      -2.962940     -4.264373      1.065046
  C      -2.663337     -5.643050      1.640124
  N      -3.635967     -5.994568      2.707838
  C      -4.937252     -6.463681      2.154242
  C      -6.051013     -6.226539      3.167155
  N      -5.891228     -4.886758      3.755312
  Mo     -4.034308     -4.180190      3.828699
  N      -2.777079     -5.028829      5.141308
  C      -2.124512     -6.245846      4.643043
  C      -3.059307     -6.966488      3.674786
  H      -1.864600     -6.950556      5.450784
  H      -1.166662     -6.011157      4.141918
  H      -3.897074     -7.396199      4.241482
  H      -2.544198     -7.784351      3.134929
  H      -7.014886     -6.346652      2.637143
  H      -6.034456     -7.018999      3.943589
  H      -5.136640     -5.861198      1.255964
  H      -4.873991     -7.526308      1.851701
  H      -2.049674     -3.927056      0.543577
  H      -3.752154     -4.340565      0.287194
  H      -1.672902     -5.625242      2.112077
  H      -2.655792     -6.413970      0.845015
  C      -3.338398     -1.522450      0.397427
  C      -3.186124     -1.920680      1.871069
  C      -1.854280     -1.369200      2.476527
  C      -0.627906     -2.142519      2.088080
  C      -0.293973     -3.315507      2.786729
  C       0.808137     -4.081063      2.415355
  C       1.628349     -3.698998      1.344416
  C       2.830173     -4.535992      0.963328
  C       3.731642     -4.890458      2.127697
  C       4.176507     -3.897865      3.014240
  C       5.020922     -4.215005      4.078513
  C       5.435198     -5.534862      4.281062
  C       4.993398     -6.531418      3.410015
  C       4.147601     -6.210124      2.344068
  C       1.307230     -2.522806      0.657024
  C       0.193682     -1.759214      1.020276
  C      -7.929154     -5.128978      5.195416
  C      -7.141361     -4.270683      4.198651
  C      -8.027327     -3.817282      2.999239
  C      -9.111613     -2.863142      3.407647
  C     -10.426066     -3.289278      3.657162
  C     -11.400817     -2.401330      4.107627
  C     -11.100747     -1.047986      4.323623
  C     -12.157631     -0.098286      4.846354
  C     -12.530827     -0.384824      6.286511
  C     -13.792834     -0.891930      6.618769
  C     -14.123260     -1.182208      7.945748
  C     -13.191855     -0.965594      8.962284
  C     -11.928600     -0.457685      8.642437
  C     -11.602631     -0.172949      7.316762
  C      -9.794215     -0.615374      4.067156
  C      -8.818181     -1.506884      3.618464
  C      -3.310701     -5.919970      7.418288
  C      -2.719592     -4.776441      6.580134
  C      -1.327106     -4.300794      7.103679
  C      -0.182024     -5.269453      6.974293
  C      -0.038345     -6.367298      7.835737
  C       0.995960     -7.288771      7.659825
  C       1.929822     -7.142582      6.626325
  C       3.049260     -8.134861      6.443412
  C       4.416699     -7.675946      6.921424
  C       5.555256     -8.400929      6.537925
  C       6.829291     -8.009472      6.947619
  C       6.988942     -6.879001      7.755523
  C       5.862844     -6.154375      8.149027
  C       4.587612     -6.550587      7.735232
  C       1.811996     -6.025840      5.786604
  C       0.777858     -5.108604      5.963483
  H      -4.283514     -1.904318     -0.014696
  H      -2.515230     -1.904627     -0.222552
  H      -3.344115     -0.426426      0.304426
  H      -3.986320     -1.390713      2.419304
  H      -1.748049     -0.308218      2.195333
  H      -1.962472     -1.416667      3.572066
  H      -0.926861     -3.630143      3.620869
  H       1.050235     -4.986393      2.977275
  H       3.414061     -3.993022      0.201331
  H       2.494637     -5.469642      0.481534
  H       3.844201     -2.866992      2.871448
  H       5.352675     -3.429618      4.760469
  H       6.081719     -5.788939      5.121929
  H       5.301179     -7.566598      3.569158
  H       3.799559     -6.996452      1.669243
  H       1.941767     -2.195343     -0.170724
  H      -0.033351     -0.842358      0.470038
  H      -7.285684     -5.409762      6.042399
  H      -8.800491     -4.582717      5.584499
  H      -8.297452     -6.053177      4.724543
  H      -6.855833     -3.342099      4.720905
  H      -7.351349     -3.333327      2.275928
  H      -8.464811     -4.699684      2.505824
  H     -10.685231     -4.338726      3.495434
  H     -12.414200     -2.762534      4.300774
  H     -11.785906      0.934680      4.759100
  H     -13.063223     -0.168463      4.223698
  H     -14.526047     -1.060215      5.826072
  H     -15.112513     -1.577588      8.184389
  H     -13.447184     -1.190173      9.999295
  H     -11.194506     -0.283353      9.431552
  H     -10.610256      0.213713      7.071869
  H      -9.540534      0.437810      4.214524
  H      -7.807629     -1.141972      3.412666
  H      -4.338084     -6.124252      7.083434
  H      -2.731889     -6.849204      7.323546
  H      -3.336253     -5.655146      8.486485
  H      -3.374430     -3.902574      6.745837
  H      -1.077345     -3.380202      6.553491
  H      -1.456115     -4.023144      8.163961
  H      -0.744725     -6.506020      8.656900
  H       1.082282     -8.139845      8.340607
  H       3.136191     -8.397597      5.375906
  H       2.791343     -9.070938      6.966970
  H       5.437772     -9.279328      5.897582
  H       7.702341     -8.583177      6.630370
  H       7.985158     -6.565440      8.072152
  H       5.974973     -5.269364      8.778468
  H       3.714783     -5.968480      8.035392
  H       2.543362     -5.868810      4.989372
  H       0.704284     -4.246849      5.296919
  N      -4.553608     -2.225535      4.975480
  H      -5.040689     -2.407870      5.859270
  H      -5.202228     -1.659149      4.419436
  H      -3.767493     -1.610663      5.204798
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.603250037898
  N      -3.358428     -3.351058      2.149095
  C      -2.969836     -4.266891      1.070198
  C      -2.667682     -5.644571      1.645812
  N      -3.638365     -5.995368      2.715635
  C      -4.940110     -6.464121      2.163199
  C      -6.052996     -6.226761      3.177073
  N      -5.891812     -4.888008      3.767292
  Mo     -4.034335     -4.182030      3.837269
  N      -2.771009     -5.027707      5.146937
  C      -2.121713     -6.245484      4.646519
  C      -3.061063     -6.966678      3.682848
  H      -1.857259     -6.949695      5.453222
  H      -1.166732     -6.011587      4.139650
  H      -3.898172     -7.393104      4.252858
  H      -2.549316     -7.786929      3.143084
  H      -7.016951     -6.345454      2.646682
  H      -6.037423     -7.020280      3.952422
  H      -5.140106     -5.862353      1.264722
  H      -4.877337     -7.527167      1.861390
  H      -2.057382     -3.929456      0.547114
  H      -3.760031     -4.343759      0.293329
  H      -1.676299     -5.625498      2.115562
  H      -2.661192     -6.415716      0.850679
  C      -3.348705     -1.526640      0.401306
  C      -3.192695     -1.923461      1.874838
  C      -1.858418     -1.372337      2.476190
  C      -0.634684     -2.149099      2.086542
  C      -0.300805     -3.320360      2.788440
  C       0.798740     -4.089138      2.416226
  C       1.615970     -3.712767      1.341284
  C       2.814879     -4.553702      0.961606
  C       3.723841     -4.894189      2.124430
  C       4.162549     -3.894562      3.005864
  C       5.013008     -4.200507      4.068597
  C       5.439528     -5.515773      4.274577
  C       5.003937     -6.519615      3.408482
  C       4.152320     -6.209436      2.344037
  C       1.294667     -2.538930      0.650020
  C       0.184222     -1.771433      1.014479
  C      -7.941746     -5.127391      5.189067
  C      -7.142677     -4.267697      4.202167
  C      -8.017799     -3.805538      2.997846
  C      -9.101629     -2.850042      3.403863
  C     -10.418514     -3.273718      3.645175
  C     -11.392692     -2.385403      4.096034
  C     -11.089670     -1.034262      4.321213
  C     -12.145250     -0.084758      4.846851
  C     -12.527638     -0.383220      6.282195
  C     -13.795917     -0.881406      6.603774
  C     -14.134669     -1.182573      7.926242
  C     -13.205378     -0.986164      8.948719
  C     -11.935806     -0.487334      8.639587
  C     -11.601596     -0.191546      7.318411
  C      -9.780895     -0.603849      4.072144
  C      -8.805553     -1.495608      3.622352
  C      -3.302232     -5.920219      7.424770
  C      -2.714105     -4.775965      6.585885
  C      -1.320472     -4.299807      7.105944
  C      -0.176131     -5.268495      6.972174
  C      -0.031596     -6.368077      7.830942
  C       1.002719     -7.288960      7.652448
  C       1.936223     -7.140037      6.619297
  C       3.057424     -8.129904      6.433405
  C       4.423022     -7.673131      6.918181
  C       5.563315     -8.392121      6.528690
  C       6.835984     -8.003953      6.945832
  C       6.992323     -6.882752      7.767090
  C       5.864396     -6.163961      8.166209
  C       4.590580     -6.556970      7.745147
  C       1.817483     -6.021627      5.781289
  C       0.782592     -5.105300      5.960259
  H      -4.294171     -1.910206     -0.008458
  H      -2.526297     -1.908462     -0.219945
  H      -3.355838     -0.430683      0.307291
  H      -3.991154     -1.392669      2.424972
  H      -1.750473     -0.311860      2.193521
  H      -1.965149     -1.418645      3.571818
  H      -0.931911     -3.632314      3.624885
  H       1.041476     -4.992685      2.980843
  H       3.393317     -4.020976      0.188184
  H       2.475949     -5.493784      0.494879
  H       3.821497     -2.867055      2.859866
  H       5.340095     -3.409671      4.746499
  H       6.091163     -5.760482      5.114172
  H       5.321082     -7.551498      3.570676
  H       3.808831     -7.001214      1.673261
  H       1.926621     -2.216289     -0.181596
  H      -0.043013     -0.856486      0.461154
  H      -7.306158     -5.415417      6.039515
  H      -8.813612     -4.579408      5.574670
  H      -8.310306     -6.047761      4.710972
  H      -6.858006     -3.342121      4.730213
  H      -7.334481     -3.319624      2.282775
  H      -8.454065     -4.684204      2.496714
  H     -10.680168     -4.321434      3.476435
  H     -12.407918     -2.744921      4.282696
  H     -11.767962      0.947192      4.771872
  H     -13.047647     -0.144174      4.218441
  H     -14.527241     -1.034012      5.806177
  H     -15.128722     -1.570732      8.156671
  H     -13.467213     -1.219506      9.982174
  H     -11.203324     -0.328938      9.433542
  H     -10.604608      0.187939      7.081236
  H      -9.524913      0.447843      4.226128
  H      -7.792873     -1.132894      3.423368
  H      -4.330121     -6.125652      7.092258
  H      -2.722214     -6.848449      7.327890
  H      -3.325411     -5.656197      8.493228
  H      -3.369052     -3.902485      6.752785
  H      -1.072551     -3.378788      6.555895
  H      -1.446745     -4.023848      8.167116
  H      -0.738005     -6.508830      8.651716
  H       1.089759     -8.141551      8.331259
  H       3.147340     -8.385168      5.364215
  H       2.799600     -9.070320      6.949191
  H       5.448313     -9.262675      5.877303
  H       7.710450     -8.572777      6.623710
  H       7.987398     -6.571955      8.089988
  H       5.973915     -5.285909      8.805781
  H       3.716324     -5.979175      8.049621
  H       2.548374     -5.862840      4.983907
  H       0.707867     -4.242171      5.295326
  N      -4.550404     -2.230361      4.990092
  H      -5.079292     -2.406584      5.851018
  H      -5.159717     -1.642280      4.412594
  H      -3.759310     -1.637800      5.257468
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.603269880939
  N      -3.363195     -3.364343      2.153876
  C      -2.976629     -4.281116      1.074895
  C      -2.673989     -5.658043      1.651810
  N      -3.644570     -6.007157      2.722300
  C      -4.946483     -6.475014      2.169626
  C      -6.060052     -6.236104      3.182641
  N      -5.897023     -4.898245      3.774566
  Mo     -4.038624     -4.194209      3.843513
  N      -2.772380     -5.037761      5.152622
  C      -2.125897     -6.256467      4.651535
  C      -3.068428     -6.977856      3.690860
  H      -1.858549     -6.960161      5.457744
  H      -1.172765     -6.023907      4.140491
  H      -3.906103     -7.400646      4.262721
  H      -2.559451     -7.800770      3.152278
  H      -7.023362     -6.352503      2.650421
  H      -6.047504     -7.030504      3.957151
  H      -5.145207     -5.874011      1.270476
  H      -4.884655     -7.538569      1.868974
  H      -2.064429     -3.944772      0.550435
  H      -3.767331     -4.358230      0.298546
  H      -1.682365     -5.638111      2.120967
  H      -2.667629     -6.429645      0.856936
  C      -3.361419     -1.543173      0.401824
  C      -3.201672     -1.937058      1.875702
  C      -1.867594     -1.381161      2.474287
  C      -0.641897     -2.153296      2.081851
  C      -0.302095     -3.323596      2.782548
  C       0.800319     -4.087225      2.408324
  C       1.615245     -3.706101      1.333423
  C       2.818902     -4.540621      0.955434
  C       3.729307     -4.871246      2.120203
  C       4.151055     -3.868980      3.006660
  C       4.999123     -4.167934      4.073343
  C       5.440256     -5.478475      4.277970
  C       5.022818     -6.484972      3.405795
  C       4.173358     -6.181797      2.337758
  C       1.288114     -2.533297      0.643222
  C       0.174345     -1.771336      1.009128
  C      -7.957092     -5.133527      5.181406
  C      -7.147985     -4.273664      4.202522
  C      -8.014187     -3.803525      2.994534
  C      -9.093999     -2.842945      3.398936
  C     -10.413979     -3.259831      3.635639
  C     -11.383982     -2.367543      4.087671
  C     -11.073672     -1.019082      4.318694
  C     -12.123898     -0.065572      4.847697
  C     -12.512440     -0.371106      6.279943
  C     -13.787642     -0.854978      6.595812
  C     -14.132106     -1.162274      7.915419
  C     -13.201600     -0.986612      8.940505
  C     -11.925013     -0.502273      8.637078
  C     -11.585201     -0.200199      7.318793
  C      -9.762018     -0.595196      4.073290
  C      -8.790867     -1.490867      3.622248
  C      -3.301570     -5.929093      7.432274
  C      -2.716570     -4.784959      6.591420
  C      -1.322600     -4.306235      7.108836
  C      -0.177597     -5.273887      6.973861
  C      -0.030599     -6.372319      7.833427
  C       1.004597     -7.292137      7.654703
  C       1.936322     -7.143426      6.620210
  C       3.058724     -8.131700      6.432670
  C       4.424256     -7.674357      6.916598
  C       5.565031     -8.389363      6.521220
  C       6.837747     -8.001957      6.939060
  C       6.993523     -6.885486      7.766752
  C       5.865124     -6.170480      8.171359
  C       4.591294     -6.562626      7.749557
  C       1.815051     -6.026201      5.780561
  C       0.779413     -5.110657      5.960041
  H      -4.306117     -1.930802     -0.005943
  H      -2.538559     -1.923310     -0.219875
  H      -3.372356     -0.447396      0.305895
  H      -4.000243     -1.406947      2.426471
  H      -1.763341     -0.320007      2.192755
  H      -1.973114     -1.429246      3.569928
  H      -0.930604     -3.640095      3.619047
  H       1.048412     -4.989804      2.972253
  H       3.393565     -4.008029      0.179114
  H       2.485509     -5.485114      0.493623
  H       3.797966     -2.845382      2.862066
  H       5.312369     -3.375276      4.755641
  H       6.089736     -5.717343      5.120958
  H       5.351893     -7.513338      3.566500
  H       3.842932     -6.975636      1.662867
  H       1.917906     -2.207048     -0.188630
  H      -0.057268     -0.856863      0.456858
  H      -7.328310     -5.427721      6.034780
  H      -8.829099     -4.583607      5.564015
  H      -8.326200     -6.050608      4.697510
  H      -6.863177     -3.350736      4.735078
  H      -7.324181     -3.319051      2.284896
  H      -8.452776     -4.678446      2.488908
  H     -10.681496     -4.305345      3.462558
  H     -12.401544     -2.722181      4.271009
  H     -11.738335      0.963941      4.781423
  H     -13.024925     -0.113109      4.216290
  H     -14.519688     -0.991367      5.795948
  H     -15.131511     -1.539056      8.141559
  H     -13.467886     -1.224975      9.971683
  H     -11.191553     -0.360279      9.433229
  H     -10.583070      0.167839      7.085365
  H      -9.500362      0.454488      4.231445
  H      -7.775501     -1.133700      3.427095
  H      -4.329596     -6.136768      7.101655
  H      -2.719783     -6.856185      7.335148
  H      -3.323435     -5.664252      8.500563
  H      -3.372590     -3.912238      6.757778
  H      -1.076879     -3.385709      6.557130
  H      -1.447158     -4.029609      8.170128
  H      -0.736167     -6.513015      8.654938
  H       1.093518     -8.144069      8.334119
  H       3.147607     -8.385626      5.363142
  H       2.802788     -9.073414      6.947122
  H       5.450287     -9.255990      5.864590
  H       7.712546     -8.567675      6.612386
  H       7.988543     -6.575539      8.090660
  H       5.974193     -5.295954      8.815834
  H       3.716583     -5.987730      8.058273
  H       2.544455     -5.867963      4.981749
  H       0.702483     -4.248350      5.294308
  N      -4.549653     -2.245289      5.002646
  H      -5.131725     -2.409397      5.831336
  H      -5.103523     -1.628484      4.399855
  H      -3.753350     -1.685082      5.319415
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.603300514527
  N      -3.366427     -3.366413      2.154100
  C      -2.984392     -4.282852      1.073024
  C      -2.680576     -5.659921      1.648673
  N      -3.648351     -6.008072      2.722042
  C      -4.951711     -6.475946      2.172437
  C      -6.063406     -6.235905      3.187385
  N      -5.898356     -4.898049      3.778747
  Mo     -4.039434     -4.195845      3.844971
  N      -2.769149     -5.038813      5.150732
  C      -2.124212     -6.256877      4.647128
  C      -3.070174     -6.978529      3.689897
  H      -1.852487     -6.960250      5.452140
  H      -1.173448     -6.023754      4.131710
  H      -3.906923     -7.399589      4.264393
  H      -2.563624     -7.802548      3.150751
  H      -7.027662     -6.351726      2.656859
  H      -6.050210     -7.029818      3.962296
  H      -5.151857     -5.875801      1.273079
  H      -4.890645     -7.539797      1.872833
  H      -2.073499     -3.946911      0.545960
  H      -3.777376     -4.358563      0.298993
  H      -1.687472     -5.640182      2.114678
  H      -2.676812     -6.431464      0.853794
  C      -3.365199     -1.544896      0.401683
  C      -3.204390     -1.939082      1.875249
  C      -1.869167     -1.385154      2.473052
  C      -0.645309     -2.159685      2.079831
  C      -0.308114     -3.331672      2.778956
  C       0.792350     -4.097351      2.403442
  C       1.608051     -3.716789      1.328765
  C       2.809801     -4.554054      0.950407
  C       3.723308     -4.879538      2.114595
  C       4.142090     -3.875344      3.000087
  C       4.992797     -4.170718      4.065751
  C       5.439399     -5.479336      4.270267
  C       5.025343     -6.487825      3.398710
  C       4.173435     -6.188223      2.331696
  C       1.283482     -2.542426      0.640140
  C       0.171575     -1.778358      1.007400
  C      -7.963488     -5.128433      5.178440
  C      -7.148210     -4.269469      4.203764
  C      -8.008983     -3.793454      2.994278
  C      -9.087276     -2.831274      3.399270
  C     -10.409667     -3.244937      3.628018
  C     -11.378150     -2.352070      4.082281
  C     -11.063837     -1.006364      4.323486
  C     -12.112030     -0.052648      4.855997
  C     -12.510709     -0.370850      6.282748
  C     -13.793177     -0.842591      6.587204
  C     -14.147337     -1.161125      7.901592
  C     -13.219324     -1.009121      8.932680
  C     -11.935434     -0.537193      8.640614
  C     -11.586007     -0.223821      7.327528
  C      -9.749798     -0.585606      4.085528
  C      -8.780173     -1.481804      3.632334
  C      -3.295082     -5.932249      7.430218
  C      -2.713325     -4.786631      6.589556
  C      -1.319692     -4.305287      7.105821
  C      -0.173628     -5.271800      6.971263
  C      -0.024968     -6.368576      7.832501
  C       1.011419     -7.287267      7.655152
  C       1.942545     -7.139114      6.620245
  C       3.067087     -8.125355      6.434664
  C       4.430421     -7.666265      6.922708
  C       5.573730     -8.377786      6.528344
  C       6.844546     -7.988655      6.950395
  C       6.995734     -6.874028      7.781394
  C       5.864779     -6.162559      8.185031
  C       4.592870     -6.556302      7.758918
  C       1.819403     -6.023662      5.778318
  C       0.782653     -5.109071      5.956533
  H      -4.310656     -1.931177     -0.005586
  H      -2.543221     -1.925754     -0.220692
  H      -3.374888     -0.449086      0.306162
  H      -4.001643     -1.407697      2.426892
  H      -1.762946     -0.324128      2.191941
  H      -1.975232     -1.433630      3.568686
  H      -0.936689     -3.648162      3.615330
  H       1.038760     -5.001411      2.965774
  H       3.382026     -4.026302      0.169085
  H       2.474367     -5.501043      0.495316
  H       3.784589     -2.853250      2.855831
  H       5.303618     -3.376608      4.747477
  H       6.090533     -5.715048      5.112888
  H       5.358875     -7.514775      3.559137
  H       3.845634     -6.983462      1.657169
  H       1.913473     -2.216804     -0.191800
  H      -0.058237     -0.862817      0.456162
  H      -7.338520     -5.426931      6.033102
  H      -8.834714     -4.576399      5.559694
  H      -8.334157     -6.043116      4.691274
  H      -6.862078     -3.348361      4.738717
  H      -7.315307     -3.308283      2.288686
  H      -8.448289     -4.665618      2.484561
  H     -10.680411     -4.288338      3.447400
  H     -12.397503     -2.704505      4.259782
  H     -11.720239      0.975283      4.802829
  H     -13.009643     -0.088154      4.218935
  H     -14.523124     -0.960515      5.782505
  H     -15.152273     -1.528237      8.118952
  H     -13.493143     -1.256431      9.959776
  H     -11.203853     -0.413920      9.441602
  H     -10.578366      0.134201      7.102430
  H      -9.484904      0.462030      4.251656
  H      -7.762638     -1.127332      3.443712
  H      -4.323062     -6.142048      7.100876
  H      -2.711194     -6.857904      7.331863
  H      -3.316239     -5.667937      8.498643
  H      -3.371312     -3.915603      6.756573
  H      -1.075476     -3.385088      6.552922
  H      -1.443831     -4.027832      8.166960
  H      -0.729886     -6.508404      8.654727
  H       1.101969     -8.137738      8.336188
  H       3.158774     -8.378288      5.365194
  H       2.811564     -9.067993      6.947736
  H       5.462480     -9.242975      5.869225
  H       7.721387     -8.551584      6.624393
  H       7.989230     -6.562800      8.108737
  H       5.970292     -5.289467      8.832047
  H       3.716089     -5.984057      8.066715
  H       2.548638     -5.865832      4.979337
  H       0.704454     -4.247855      5.289566
  N      -4.541425     -2.251218      5.013448
  H      -5.173837     -2.400272      5.807658
  H      -5.035974     -1.605442      4.389698
  H      -3.741753     -1.726816      5.379319
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.600491990313
  N      -3.364923     -3.367757      2.151641
  C      -2.992563     -4.282959      1.065919
  C      -2.690979     -5.662566      1.636545
  N      -3.654755     -6.009692      2.713723
  C      -4.961678     -6.475971      2.169998
  C      -6.069089     -6.233105      3.189077
  N      -5.899949     -4.894081      3.776475
  Mo     -4.039583     -4.197883      3.841097
  N      -2.770498     -5.047601      5.142635
  C      -2.124908     -6.262579      4.634244
  C      -3.073031     -6.982300      3.677871
  H      -1.849580     -6.967303      5.436802
  H      -1.175578     -6.026848      4.116864
  H      -3.908396     -7.404744      4.253485
  H      -2.567799     -7.804821      3.135652
  H      -7.035957     -6.348767      2.663681
  H      -6.052768     -7.024804      3.966086
  H      -5.164204     -5.875659      1.271193
  H      -4.903294     -7.539787      1.870705
  H      -2.083571     -3.948932      0.534489
  H      -3.790295     -4.353154      0.296534
  H      -1.695534     -5.646808      2.097899
  H      -2.693001     -6.432840      0.840823
  C      -3.358840     -1.542693      0.401627
  C      -3.199912     -1.939880      1.874378
  C      -1.864846     -1.390599      2.475098
  C      -0.642309     -2.166230      2.080163
  C      -0.310908     -3.344932      2.770380
  C       0.788260     -4.110924      2.392129
  C       1.608890     -3.723688      1.322990
  C       2.810188     -4.561033      0.940650
  C       3.721127     -4.894327      2.105083
  C       4.146785     -3.893928      2.991565
  C       4.995778     -4.196300      4.056743
  C       5.433714     -5.508116      4.259758
  C       5.013167     -6.512662      3.386982
  C       4.162926     -6.206157      2.320539
  C       1.290015     -2.542517      0.643601
  C       0.178874     -1.778543      1.013600
  C      -7.957698     -5.114130      5.189639
  C      -7.145697     -4.261372      4.207026
  C      -8.011227     -3.787338      3.000769
  C      -9.086982     -2.823145      3.408927
  C     -10.412063     -3.232504      3.628621
  C     -11.378886     -2.338108      4.083837
  C     -11.059768     -0.995373      4.334843
  C     -12.106528     -0.039837      4.866706
  C     -12.520450     -0.368288      6.286863
  C     -13.811983     -0.824666      6.575975
  C     -14.181452     -1.151767      7.884035
  C     -13.259827     -1.023802      8.924117
  C     -11.966903     -0.567640      8.647266
  C     -11.602228     -0.245782      7.340427
  C      -9.742558     -0.579260      4.106739
  C      -8.774636     -1.476887      3.652972
  C      -3.288849     -5.947149      7.420479
  C      -2.712298     -4.797693      6.581650
  C      -1.320814     -4.310538      7.098599
  C      -0.170589     -5.272935      6.967213
  C      -0.016657     -6.364879      7.833778
  C       1.023601     -7.279911      7.660237
  C       1.953061     -7.132969      6.623646
  C       3.081588     -8.115650      6.443708
  C       4.441787     -7.649560      6.933735
  C       5.589420     -8.358089      6.546488
  C       6.857218     -7.960724      6.969862
  C       7.000996     -6.841022      7.795415
  C       5.865769     -6.132812      8.192451
  C       4.596864     -6.534503      7.764681
  C       1.824433     -6.022321      5.776570
  C       0.784362     -5.111091      5.951273
  H      -4.306043     -1.923032     -0.007063
  H      -2.538485     -1.925970     -0.221254
  H      -3.363276     -0.446679      0.308635
  H      -3.996370     -1.406808      2.425926
  H      -1.756354     -0.329061      2.197232
  H      -1.973190     -1.442031      3.570585
  H      -0.942138     -3.665229      3.603215
  H       1.030389     -5.020818      2.946812
  H       3.383799     -4.028603      0.163821
  H       2.474743     -5.504840      0.479249
  H       3.795393     -2.869415      2.849159
  H       5.311958     -3.405114      4.739416
  H       6.082641     -5.749265      5.102643
  H       5.340359     -7.541938      3.545402
  H       3.830612     -6.998205      1.644468
  H       1.923407     -2.211810     -0.183730
  H      -0.046865     -0.857836      0.469313
  H      -7.328851     -5.409735      6.042478
  H      -8.826086     -4.558817      5.572323
  H      -8.332229     -6.030281      4.708247
  H      -6.854462     -3.338685      4.736436
  H      -7.320407     -3.304468      2.290798
  H      -8.454232     -4.659834      2.494946
  H     -10.686596     -4.273619      3.440649
  H     -12.400464     -2.687406      4.254408
  H     -11.707834      0.986007      4.826047
  H     -12.998847     -0.063630      4.221686
  H     -14.537013     -0.923801      5.764316
  H     -15.193212     -1.506792      8.089450
  H     -13.545486     -1.277801      9.946339
  H     -11.240147     -0.463473      9.455333
  H     -10.587522      0.099257      7.127075
  H      -9.473652      0.465977      4.281251
  H      -7.754598     -1.125767      3.471651
  H      -4.316180     -6.160783      7.091604
  H      -2.701149     -6.870216      7.320930
  H      -3.310885     -5.683961      8.489146
  H      -3.375091     -3.930908      6.750905
  H      -1.079381     -3.390366      6.544144
  H      -1.446486     -4.031045      8.158917
  H      -0.719020     -6.502652      8.658526
  H       1.118823     -8.126087      8.345961
  H       3.176321     -8.372616      5.375680
  H       2.827903     -9.056687      6.960770
  H       5.483921     -9.227903      5.892519
  H       7.737526     -8.521345      6.649324
  H       7.992151     -6.523148      8.123454
  H       5.965594     -5.256092      8.835455
  H       3.716547     -5.964909      8.067153
  H       2.553054     -5.864973      4.977058
  H       0.702963     -4.253047      5.280873
  N      -4.520098     -2.258660      5.024703
  H      -5.195916     -2.386817      5.786544
  H      -4.951205     -1.581070      4.387526
  H      -3.714086     -1.778333      5.434961
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.603155155260
  N      -3.357510     -3.360873      2.142835
  C      -3.003063     -4.268562      1.044554
  C      -2.707143     -5.656397      1.598249
  N      -3.662923     -6.007917      2.680697
  C      -4.976688     -6.471926      2.148146
  C      -6.075298     -6.228187      3.176676
  N      -5.901531     -4.886420      3.756064
  Mo     -4.039772     -4.200133      3.823178
  N      -2.780265     -5.071375      5.116247
  C      -2.125344     -6.274339      4.594738
  C      -3.070958     -6.988110      3.632060
  H      -1.845703     -6.985214      5.390237
  H      -1.176187     -6.027006      4.081238
  H      -3.902422     -7.422585      4.204755
  H      -2.562291     -7.800530      3.079367
  H      -7.047977     -6.346229      2.663825
  H      -6.048014     -7.015641      3.957476
  H      -5.185651     -5.867901      1.252882
  H      -4.921907     -7.534047      1.845193
  H      -2.098108     -3.935453      0.506285
  H      -3.810241     -4.324464      0.284571
  H      -1.707388     -5.651216      2.051187
  H      -2.720042     -6.420691      0.798061
  C      -3.331958     -1.519339      0.408048
  C      -3.182913     -1.930479      1.877610
  C      -1.850476     -1.395932      2.491846
  C      -0.629933     -2.173404      2.094616
  C      -0.315538     -3.370055      2.760458
  C       0.780844     -4.136980      2.376803
  C       1.616594     -3.731722      1.324457
  C       2.816514     -4.568779      0.928896
  C       3.715767     -4.938841      2.092024
  C       4.171395     -3.956335      2.983951
  C       5.014965     -4.289038      4.044588
  C       5.418132     -5.613797      4.237329
  C       4.968255     -6.599808      3.359020
  C       4.122296     -6.263436      2.297797
  C       1.314640     -2.531866      0.670847
  C       0.205003     -1.768116      1.046389
  C      -7.927101     -5.091489      5.221846
  C      -7.138108     -4.252448      4.210125
  C      -8.028167     -3.793527      3.017771
  C      -9.098591     -2.826095      3.435466
  C     -10.426940     -3.228060      3.645460
  C     -11.390541     -2.329434      4.100347
  C     -11.063798     -0.990051      4.359254
  C     -12.108928     -0.028239      4.882612
  C     -12.545783     -0.359635      6.295321
  C     -13.849471     -0.793517      6.563894
  C     -14.243286     -1.121138      7.864672
  C     -13.334114     -1.015864      8.918361
  C     -12.029201     -0.582839      8.661732
  C     -11.640208     -0.260856      7.361988
  C      -9.741980     -0.582603      4.143943
  C      -8.777261     -1.484445      3.692413
  C      -3.277549     -6.000535      7.383624
  C      -2.717924     -4.833513      6.556968
  C      -1.336363     -4.327285      7.083024
  C      -0.171840     -5.275186      6.963916
  C      -0.004135     -6.354171      7.844774
  C       1.046915     -7.258779      7.681869
  C       1.972258     -7.115055      6.640712
  C       3.108851     -8.090688      6.475503
  C       4.464077     -7.603901      6.959603
  C       5.619794     -8.311574      6.595178
  C       6.882246     -7.889512      7.010148
  C       7.012755     -6.746104      7.805174
  C       5.869679     -6.039411      8.180992
  C       4.605999     -6.465336      7.760929
  C       1.829856     -6.016800      5.781381
  C       0.781133     -5.114731      5.946772
  H      -4.282871     -1.881396     -0.008252
  H      -2.514716     -1.907223     -0.215695
  H      -3.321442     -0.422640      0.326051
  H      -3.979223     -1.395657      2.428361
  H      -1.735666     -0.332695      2.224406
  H      -1.966597     -1.456542      3.586645
  H      -0.956336     -3.699190      3.582416
  H       1.009227     -5.062670      2.910574
  H       3.399234     -4.015421      0.174559
  H       2.480906     -5.496259      0.436197
  H       3.846018     -2.921843      2.850903
  H       5.354672     -3.511571      4.731729
  H       6.061508     -5.879277      5.077462
  H       5.270213     -7.638277      3.506584
  H       3.769476     -7.041072      1.615410
  H       1.959222     -2.187186     -0.141983
  H      -0.008566     -0.833373      0.521393
  H      -7.279108     -5.371513      6.065673
  H      -8.789169     -4.532348      5.612351
  H      -8.308748     -6.015673      4.761849
  H      -6.835741     -3.322651      4.720507
  H      -7.353223     -3.318359      2.287615
  H      -8.481042     -4.671246      2.530356
  H     -10.707265     -4.266538      3.451402
  H     -12.415152     -2.673008      4.263490
  H     -11.701730      0.994529      4.850883
  H     -12.993391     -0.041863      4.226545
  H     -14.565361     -0.874682      5.742158
  H     -15.264115     -1.458695      8.053898
  H     -13.638500     -1.269844      9.935141
  H     -11.311816     -0.496856      9.480261
  H     -10.615735      0.064790      7.165269
  H      -9.466554      0.459438      4.326962
  H      -7.754053     -1.138587      3.518575
  H      -4.300851     -6.227422      7.051006
  H      -2.675538     -6.913644      7.278891
  H      -3.307101     -5.745586      8.454046
  H      -3.403261     -3.978809      6.736189
  H      -1.102623     -3.405222      6.527436
  H      -1.472033     -4.044571      8.140852
  H      -0.700539     -6.487456      8.675278
  H       1.153722     -8.093675      8.379558
  H       3.205916     -8.365686      5.412766
  H       2.861078     -9.022957      7.011250
  H       5.524777     -9.201927      5.967715
  H       7.769004     -8.449834      6.707492
  H       7.999874     -6.408135      8.125136
  H       5.959396     -5.145288      8.801100
  H       3.719082     -5.897534      8.046584
  H       2.556974     -5.860264      4.980608
  H       0.691589     -4.265552      5.267036
  N      -4.480616     -2.273882      5.038270
  H      -5.176045     -2.381116      5.786063
  H      -4.861848     -1.564330      4.403576
  H      -3.658518     -1.842121      5.471172
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.603353003809
  N      -3.365291     -3.372507      2.147433
  C      -3.000111     -4.287529      1.058917
  C      -2.700023     -5.668814      1.626288
  N      -3.659733     -6.015166      2.707120
  C      -4.969538     -6.482131      2.170015
  C      -6.072994     -6.236189      3.192773
  N      -5.901149     -4.894999      3.774356
  Mo     -4.040261     -4.202188      3.836520
  N      -2.772333     -5.056552      5.135179
  C      -2.124151     -6.268631      4.623744
  C      -3.072897     -6.988244      3.667933
  H      -1.846955     -6.973935      5.425041
  H      -1.175406     -6.030096      4.106385
  H      -3.905716     -7.413782      4.245108
  H      -2.567373     -7.808396      3.122706
  H      -7.042353     -6.353067      2.672439
  H      -6.052938     -7.025126      3.972518
  H      -5.175409     -5.882864      1.271072
  H      -4.912734     -7.546207      1.872016
  H      -2.093260     -3.954876      0.523263
  H      -3.802357     -4.354772      0.294026
  H      -1.702740     -5.655625      2.083912
  H      -2.706812     -6.439005      0.830821
  C      -3.354654     -1.545885      0.398009
  C      -3.197380     -1.944489      1.870588
  C      -1.863247     -1.396870      2.473047
  C      -0.640252     -2.171542      2.077566
  C      -0.311311     -3.354092      2.762134
  C       0.788923     -4.118151      2.383409
  C       1.613412     -3.724866      1.319052
  C       2.817097     -4.559134      0.936006
  C       3.724758     -4.896530      2.101842
  C       4.154302     -3.896662      2.987223
  C       5.001480     -4.201102      4.053268
  C       5.433603     -5.514622      4.258437
  C       5.008712     -6.518476      3.387181
  C       4.160346     -6.209897      2.319711
  C       1.296901     -2.539840      0.645448
  C       0.184194     -1.778138      1.015863
  C      -7.949703     -5.106607      5.203779
  C      -7.143133     -4.259956      4.211880
  C      -8.015805     -3.789371      3.009933
  C      -9.087629     -2.821614      3.420725
  C     -10.415415     -3.224581      3.634816
  C     -11.379025     -2.326441      4.089839
  C     -11.053408     -0.986239      4.346118
  C     -12.097273     -0.025966      4.875025
  C     -12.527848     -0.359832      6.288970
  C     -13.829299     -0.796562      6.563665
  C     -14.215435     -1.127446      7.865949
  C     -13.300710     -1.023005      8.914764
  C     -11.997931     -0.586880      8.652224
  C     -11.616688     -0.261257      7.351072
  C      -9.732983     -0.576889      4.124812
  C      -8.768337     -1.478199      3.671572
  C      -3.284828     -5.969018      7.408880
  C      -2.714801     -4.811973      6.575280
  C      -1.327954     -4.317155      7.097187
  C      -0.171651     -5.272839      6.967666
  C      -0.012274     -6.362833      7.836101
  C       1.031427     -7.273957      7.662685
  C       1.959202     -7.124838      6.624495
  C       3.088981     -8.106197      6.445232
  C       4.448485     -7.638465      6.936021
  C       5.597180     -8.347873      6.553503
  C       6.864049     -7.947728      6.976839
  C       7.005991     -6.824408      7.797877
  C       5.869780     -6.115518      8.190627
  C       4.601745     -6.519873      7.762676
  C       1.825718     -6.015485      5.777159
  C       0.782323     -5.108239      5.951610
  H      -4.303000     -1.922356     -0.011475
  H      -2.535392     -1.930824     -0.225193
  H      -3.355735     -0.449766      0.306242
  H      -3.994155     -1.409754      2.420528
  H      -1.755063     -0.335148      2.195872
  H      -1.972494     -1.448793      3.568494
  H      -0.944388     -3.677399      3.592427
  H       1.029146     -5.031321      2.933450
  H       3.392713     -4.020792      0.164852
  H       2.484883     -5.500470      0.467442
  H       3.806816     -2.870936      2.843689
  H       5.320931     -3.410334      4.734893
  H       6.080806     -5.757720      5.102153
  H       5.331003     -7.549115      3.546907
  H       3.825045     -7.001448      1.644531
  H       1.933339     -2.204181     -0.177541
  H      -0.039799     -0.854213      0.476279
  H      -7.315636     -5.398003      6.054245
  H      -8.815353     -4.548334      5.588267
  H      -8.328138     -6.024874      4.729390
  H      -6.846325     -3.335268      4.734839
  H      -7.328931     -3.310698      2.293291
  H      -8.463888     -4.662845      2.510309
  H     -10.694773     -4.263723      3.442996
  H     -12.402958     -2.670789      4.256188
  H     -11.689890      0.996841      4.844549
  H     -12.983846     -0.037879      4.221753
  H     -14.549036     -0.877353      5.745278
  H     -15.234675     -1.467102      8.060028
  H     -13.599245     -1.279909      9.932562
  H     -11.276360     -0.501363      9.467107
  H     -10.594300      0.067551      7.149042
  H      -9.458765      0.466068      4.304687
  H      -7.745719     -1.131979      3.495428
  H      -4.310397     -6.187755      7.077767
  H      -2.691509     -6.888169      7.307290
  H      -3.310542     -5.709684      8.478401
  H      -3.388126     -3.950225      6.748592
  H      -1.090082     -3.394638      6.544732
  H      -1.457885     -4.039356      8.157308
  H      -0.712771     -6.502230      8.662131
  H       1.130398     -8.118922      8.349351
  H       3.184770     -8.364365      5.377751
  H       2.835268     -9.046151      6.964269
  H       5.493213     -9.221060      5.903777
  H       7.745204     -8.509126      6.660010
  H       7.996499     -6.504072      8.125466
  H       5.968229     -5.236361      8.830500
  H       3.720565     -5.950013      8.061980
  H       2.553042     -5.856235      4.976858
  H       0.697205     -4.251436      5.280276
  N      -4.499768     -2.267805      5.034255
  H      -5.210574     -2.372704      5.767653
  H      -4.871514     -1.562766      4.389551
  H      -3.688921     -1.830830      5.481902
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.603376789943
  N      -3.369207     -3.378963      2.151089
  C      -3.002672     -4.298682      1.067088
  C      -2.701840     -5.677093      1.640787
  N      -3.661023     -6.018606      2.723778
  C      -4.971246     -6.485804      2.188848
  C      -6.073487     -6.235587      3.211716
  N      -5.899568     -4.893616      3.790860
  Mo     -4.037986     -4.201215      3.846475
  N      -2.765651     -5.049340      5.145952
  C      -2.122322     -6.266284      4.638349
  C      -3.074995     -6.988383      3.688082
  H      -1.845376     -6.968759      5.442188
  H      -1.174478     -6.032653      4.117674
  H      -3.907183     -7.409198      4.269484
  H      -2.572585     -7.812373      3.145431
  H      -7.043135     -6.352229      2.691585
  H      -6.054650     -7.023319      3.992739
  H      -5.177541     -5.889763      1.287903
  H      -4.915762     -7.551155      1.894499
  H      -2.095628     -3.967829      0.530585
  H      -3.804613     -4.370345      0.302046
  H      -1.704411     -5.662144      2.097842
  H      -2.709691     -6.450682      0.848395
  C      -3.359609     -1.560102      0.394192
  C      -3.201272     -1.952508      1.868442
  C      -1.866429     -1.401498      2.467126
  C      -0.642881     -2.175909      2.072555
  C      -0.310417     -3.354287      2.763035
  C       0.791203     -4.117709      2.386698
  C       1.613164     -3.728226      1.319461
  C       2.817947     -4.561458      0.940487
  C       3.729955     -4.887935      2.105721
  C       4.148656     -3.883229      2.990843
  C       4.999861     -4.177936      4.056359
  C       5.447284     -5.486382      4.261048
  C       5.033171     -6.495072      3.390044
  C       4.180363     -6.196287      2.323398
  C       1.293085     -2.547647      0.639675
  C       0.179370     -1.786248      1.007599
  C      -7.957924     -5.100659      5.205755
  C      -7.141719     -4.254407      4.221389
  C      -8.005036     -3.777383      3.015100
  C      -9.078294     -2.810067      3.422221
  C     -10.407292     -3.212815      3.629602
  C     -11.372330     -2.315508      4.082889
  C     -11.046995     -0.976316      4.344814
  C     -12.092564     -0.017277      4.872624
  C     -12.536017     -0.360353      6.280290
  C     -13.842001     -0.791681      6.541683
  C     -14.239807     -1.131031      7.838267
  C     -13.332375     -1.040758      8.894646
  C     -12.025116     -0.610137      8.645489
  C     -11.632257     -0.275924      7.349968
  C      -9.725432     -0.566958      4.130078
  C      -8.759444     -1.467388      3.677728
  C      -3.281485     -5.955017      7.422590
  C      -2.707979     -4.801999      6.585690
  C      -1.318459     -4.311849      7.103873
  C      -0.166122     -5.271038      6.968274
  C      -0.007887     -6.364169      7.832952
  C       1.032444     -7.278033      7.653975
  C       1.958267     -7.128408      6.613978
  C       3.085469     -8.111491      6.428229
  C       4.447166     -7.649175      6.918397
  C       5.593117     -8.358260      6.527251
  C       6.862151     -7.964299      6.949920
  C       7.009063     -6.847531      7.778918
  C       5.875567     -6.138723      8.179856
  C       4.605401     -6.536936      7.752561
  C       1.825635     -6.016419      5.769815
  C       0.785117     -5.106669      5.949547
  H      -4.307247     -1.940740     -0.013133
  H      -2.539701     -1.945855     -0.227762
  H      -3.363207     -0.464363      0.297745
  H      -3.998328     -1.415783      2.415983
  H      -1.759860     -0.340509      2.186167
  H      -1.973417     -1.449988      3.562794
  H      -0.942421     -3.675310      3.595119
  H       1.034143     -5.027023      2.942010
  H       3.390695     -4.027920      0.163597
  H       2.486992     -5.507250      0.479922
  H       3.789997     -2.861428      2.847090
  H       5.310786     -3.383516      4.737673
  H       6.098803     -5.721945      5.103481
  H       5.367354     -7.521928      3.549705
  H       3.853018     -6.991798      1.648961
  H       1.927740     -2.215041     -0.185925
  H      -0.047226     -0.865708      0.463331
  H      -7.330622     -5.397790      6.059209
  H      -8.823305     -4.539427      5.586789
  H      -8.338019     -6.015689      4.726405
  H      -6.844536     -3.332175      4.748606
  H      -7.312135     -3.296477      2.305738
  H      -8.450212     -4.648387      2.508479
  H     -10.686170     -4.251310      3.433568
  H     -12.397256     -2.659500      4.243935
  H     -11.681852      1.004526      4.853509
  H     -12.973522     -0.021217      4.211660
  H     -14.555902     -0.861600      5.717200
  H     -15.262441     -1.466282      8.021890
  H     -13.640033     -1.304429      9.907993
  H     -11.309145     -0.535761      9.466380
  H     -10.606544      0.048654      7.158283
  H      -9.451450      0.475312      4.314329
  H      -7.735720     -1.121438      3.507568
  H      -4.308350     -6.170071      7.093073
  H      -2.692113     -6.876819      7.321812
  H      -3.304546     -5.693759      8.491707
  H      -3.376614     -3.937846      6.757961
  H      -1.079455     -3.389212      6.552277
  H      -1.444565     -4.035949      8.165020
  H      -0.707574     -6.504493      8.659535
  H       1.130522     -8.125496      8.337671
  H       3.179187     -8.363673      5.358986
  H       2.830948     -9.054072      6.941914
  H       5.485289     -9.225913      5.870786
  H       7.741086     -8.525404      6.626433
  H       8.001236     -6.532269      8.106403
  H       5.977829     -5.264344      8.825647
  H       3.726495     -5.966966      8.058395
  H       2.550758     -5.857233      4.967383
  H       0.700299     -4.247778      5.280516
  N      -4.496125     -2.262688      5.038986
  H      -5.219041     -2.360353      5.761584
  H      -4.851569     -1.554226      4.389099
  H      -3.687992     -1.833585      5.498749
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.603392439573
  N      -3.370517     -3.385864      2.152504
  C      -3.005698     -4.307970      1.070005
  C      -2.704814     -5.685084      1.646320
  N      -3.663632     -6.023896      2.730572
  C      -4.974805     -6.489520      2.196965
  C      -6.076064     -6.236280      3.220143
  N      -5.898997     -4.894727      3.799159
  Mo     -4.036689     -4.204439      3.850972
  N      -2.763053     -5.051638      5.150118
  C      -2.122647     -6.270655      4.643212
  C      -3.078212     -6.992974      3.695877
  H      -1.845284     -6.972215      5.447681
  H      -1.175652     -6.039348      4.120246
  H      -3.910084     -7.411257      4.279498
  H      -2.578184     -7.818848      3.153769
  H      -7.046062     -6.350629      2.700027
  H      -6.059078     -7.024097      4.001136
  H      -5.180672     -5.894418      1.295360
  H      -4.921305     -7.555422      1.903979
  H      -2.099075     -3.978662      0.531814
  H      -3.808661     -4.381021      0.306105
  H      -1.707130     -5.669567      2.102768
  H      -2.713750     -6.460230      0.855374
  C      -3.364847     -1.571842      0.390601
  C      -3.203883     -1.960231      1.865691
  C      -1.868318     -1.406840      2.460448
  C      -0.645248     -2.181629      2.065046
  C      -0.310055     -3.357400      2.758797
  C       0.791453     -4.121017      2.382441
  C       1.610394     -3.734472      1.312045
  C       2.815590     -4.567215      0.934477
  C       3.730363     -4.886700      2.099336
  C       4.146392     -3.877749      2.980898
  C       4.999020     -4.166237      4.046914
  C       5.450625     -5.472593      4.255652
  C       5.039158     -6.485514      3.388223
  C       4.184951     -6.192911      2.320999
  C       1.287371     -2.556839      0.628514
  C       0.173929     -1.795084      0.996498
  C      -7.961931     -5.097880      5.207596
  C      -7.139501     -4.251707      4.228347
  C      -7.997534     -3.766495      3.021621
  C      -9.067806     -2.796490      3.429895
  C     -10.400029     -3.193437      3.627558
  C     -11.362657     -2.294072      4.081823
  C     -11.031354     -0.958646      4.355220
  C     -12.074569      0.002727      4.883362
  C     -12.540438     -0.355357      6.279942
  C     -13.856633     -0.768096      6.519240
  C     -14.275748     -1.120468      7.805599
  C     -13.379666     -1.062259      8.873794
  C     -12.062259     -0.650644      8.646741
  C     -11.648207     -0.303243      7.361326
  C      -9.706336     -0.555122      4.150778
  C      -8.742930     -1.457420      3.696607
  C      -3.277797     -5.956897      7.427799
  C      -2.705241     -4.804121      6.589946
  C      -1.315419     -4.313552      7.106336
  C      -0.162960     -5.272065      6.968117
  C      -0.003069     -6.365816      7.831680
  C       1.037926     -7.278557      7.651113
  C       1.962923     -7.127148      6.610577
  C       3.091387     -8.108510      6.423257
  C       4.452380     -7.645740      6.914976
  C       5.599053     -8.352772      6.522305
  C       6.867599     -7.959080      6.946720
  C       7.013265     -6.844412      7.778719
  C       5.879001     -6.137504      8.180965
  C       4.609335     -6.535659      7.752189
  C       1.828440     -6.014711      5.767228
  C       0.787060     -5.106090      5.948491
  H      -4.312641     -1.954815     -0.014155
  H      -2.545434     -1.958144     -0.231649
  H      -3.370001     -0.476357      0.291336
  H      -4.000966     -1.422092      2.412021
  H      -1.762969     -0.346449      2.176615
  H      -1.973079     -1.452871      3.556372
  H      -0.939577     -3.676027      3.593649
  H       1.036934     -5.027717      2.940932
  H       3.386112     -4.036549      0.153893
  H       2.485218     -5.515738      0.479085
  H       3.784670     -2.857527      2.833777
  H       5.307775     -3.368609      4.725453
  H       6.103551     -5.703270      5.098302
  H       5.376431     -7.510857      3.551240
  H       3.859335     -6.991751      1.649670
  H       1.919747     -2.226571     -0.199767
  H      -0.054844     -0.876733      0.449461
  H      -7.338482     -5.400887      6.061766
  H      -8.825866     -4.534066      5.588228
  H      -8.344968     -6.009503      4.724131
  H      -6.839606     -3.332443      4.759336
  H      -7.300518     -3.285330      2.316417
  H      -8.444587     -4.633806      2.510254
  H     -10.683352     -4.229015      3.422621
  H     -12.390340     -2.633449      4.234960
  H     -11.653572      1.020578      4.884217
  H     -12.946609      0.017618      4.210756
  H     -14.561608     -0.813139      5.685377
  H     -15.306069     -1.440880      7.971922
  H     -13.703911     -1.336286      9.879194
  H     -11.354942     -0.601597      9.476987
  H     -10.614813      0.006213      7.186694
  H      -9.427674      0.484243      4.344245
  H      -7.716306     -1.116103      3.534826
  H      -4.304902     -6.172043      7.099124
  H      -2.688468     -6.878734      7.327086
  H      -3.300046     -5.695119      8.496798
  H      -3.373695     -3.941006      6.762959
  H      -1.077560     -3.390321      6.555282
  H      -1.440270     -4.038872      8.167988
  H      -0.702465     -6.507782      8.658242
  H       1.137236     -8.126608      8.333898
  H       3.186150     -8.357882      5.353394
  H       2.837825     -9.052740      6.934325
  H       5.492213     -9.218392      5.863017
  H       7.747130     -8.518558      6.622026
  H       8.005038     -6.529373      8.107631
  H       5.980272     -5.264660      8.828990
  H       3.729854     -5.967087      8.059056
  H       2.552600     -5.854239      4.964141
  H       0.700866     -4.246703      5.280193
  N      -4.483626     -2.266837      5.048987
  H      -5.241344     -2.341900      5.738193
  H      -4.780767     -1.537782      4.392651
  H      -3.679967     -1.875529      5.548491
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.603411256176
  N      -3.364294     -3.385416      2.148100
  C      -2.995588     -4.313778      1.072777
  C      -2.694745     -5.687037      1.657912
  N      -3.656495     -6.021618      2.740998
  C      -4.967290     -6.485848      2.206365
  C      -6.069189     -6.228339      3.227567
  N      -5.889741     -4.886896      3.805703
  Mo     -4.027806     -4.195606      3.852032
  N      -2.758113     -5.039697      5.157226
  C      -2.119526     -6.263659      4.657263
  C      -3.074201     -6.987971      3.710404
  H      -1.847965     -6.962635      5.465913
  H      -1.170235     -6.037211      4.137056
  H      -3.906525     -7.404788      4.294359
  H      -2.573744     -7.815468      3.171081
  H      -7.038794     -6.340461      2.705999
  H      -6.055325     -7.016132      4.008786
  H      -5.171048     -5.892257      1.303304
  H      -4.915796     -7.552491      1.915377
  H      -2.088294     -3.986736      0.534498
  H      -3.797356     -4.393414      0.308087
  H      -1.698631     -5.668386      2.117651
  H      -2.701292     -6.466510      0.871050
  C      -3.358793     -1.581268      0.377134
  C      -3.196864     -1.961751      1.854538
  C      -1.860641     -1.405106      2.444157
  C      -0.638395     -2.182744      2.051173
  C      -0.299401     -3.350950      2.756016
  C       0.800740     -4.118372      2.382697
  C       1.613862     -3.743193      1.304293
  C       2.816848     -4.578928      0.927465
  C       3.732951     -4.900519      2.089960
  C       4.160387     -3.889326      2.963879
  C       5.015071     -4.177432      4.028094
  C       5.457935     -5.485976      4.242720
  C       5.034464     -6.500930      3.383574
  C       4.177730     -6.208735      2.318096
  C       1.287123     -2.572980      0.609570
  C       0.175594     -1.807239      0.974696
  C      -7.950359     -5.094126      5.217737
  C      -7.128213     -4.244564      4.241500
  C      -7.987434     -3.750871      3.039365
  C      -9.055933     -2.781658      3.453344
  C     -10.390520     -3.175370      3.640914
  C     -11.352591     -2.276362      4.096780
  C     -11.017872     -0.944406      4.383014
  C     -12.062223      0.018008      4.907027
  C     -12.568465     -0.361559      6.283424
  C     -13.897750     -0.753812      6.481804
  C     -14.355509     -1.124602      7.749645
  C     -13.485599     -1.105842      8.840581
  C     -12.155374     -0.715350      8.654534
  C     -11.702769     -0.349417      7.387322
  C      -9.689907     -0.544494      4.191100
  C      -8.727259     -1.446227      3.734027
  C      -3.275405     -5.935507      7.439119
  C      -2.698417     -4.788025      6.596531
  C      -1.306915     -4.301115      7.110239
  C      -0.157549     -5.262910      6.970953
  C       0.000195     -6.356822      7.834936
  C       1.038219     -7.272647      7.653476
  C       1.962469     -7.124556      6.611407
  C       3.087244     -8.109892      6.423379
  C       4.451586     -7.648748      6.907921
  C       5.593797     -8.364435      6.518070
  C       6.865454     -7.972831      6.935013
  C       7.018907     -6.851072      7.756017
  C       5.889037     -6.135385      8.155337
  C       4.616230     -6.532069      7.734714
  C       1.830172     -6.012144      5.767991
  C       0.791686     -5.100253      5.950331
  H      -4.306816     -1.967372     -0.024097
  H      -2.539931     -1.970405     -0.244049
  H      -3.365009     -0.486356      0.271849
  H      -3.995241     -1.420193      2.395792
  H      -1.756161     -0.346651      2.152550
  H      -1.961760     -1.443661      3.540591
  H      -0.925553     -3.659502      3.597225
  H       1.048579     -5.018431      2.950806
  H       3.388859     -4.049011      0.147248
  H       2.483739     -5.525915      0.470678
  H       3.806501     -2.867158      2.811207
  H       5.332717     -3.378067      4.700438
  H       6.113628     -5.716977      5.083067
  H       5.364822     -7.527788      3.551411
  H       3.842909     -7.009405      1.653520
  H       1.915728     -2.251457     -0.224991
  H      -0.055964     -0.894878      0.418899
  H      -7.326281     -5.402985      6.069296
  H      -8.812126     -4.529584      5.602457
  H      -8.337515     -6.002139      4.730770
  H      -6.824328     -3.329212      4.777330
  H      -7.290381     -3.266935      2.335982
  H      -8.436045     -4.614808      2.523484
  H     -10.675701     -4.208328      3.425480
  H     -12.382633     -2.612440      4.241066
  H     -11.629287      1.030469      4.938797
  H     -12.916774      0.058555      4.213195
  H     -14.582582     -0.768330      5.630209
  H     -15.395506     -1.428495      7.883584
  H     -13.839906     -1.394327      9.831690
  H     -11.467957     -0.697493      9.502562
  H     -10.659422     -0.056960      7.245493
  H      -9.408645      0.492054      4.395667
  H      -7.698472     -1.107229      3.581406
  H      -4.303236     -6.147170      7.110423
  H      -2.690451     -6.860658      7.343182
  H      -3.297216     -5.668918      8.506917
  H      -3.362769     -3.923569      6.768476
  H      -1.066865     -3.378625      6.558829
  H      -1.430002     -4.025792      8.171962
  H      -0.699673     -6.497371      8.661371
  H       1.135419     -8.120947      8.336232
  H       3.178401     -8.362719      5.353876
  H       2.832698     -9.051699      6.938164
  H       5.481091     -9.235021      5.866347
  H       7.741472     -8.539164      6.612690
  H       8.013168     -6.537534      8.078772
  H       5.996335     -5.256944      8.794757
  H       3.740389     -5.956691      8.039339
  H       2.553210     -5.854041      4.963327
  H       0.707338     -4.241139      5.281415
  N      -4.465342     -2.251600      5.045465
  H      -5.228260     -2.315617      5.730206
  H      -4.745286     -1.513871      4.391326
  H      -3.657232     -1.879004      5.551882
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.603424260354
  N      -3.364975     -3.383600      2.149957
  C      -3.001184     -4.311665      1.072664
  C      -2.699956     -5.685757      1.655910
  N      -3.657975     -6.019915      2.742462
  C      -4.971034     -6.484162      2.213026
  C      -6.069397     -6.225351      3.237875
  N      -5.887670     -4.882978      3.813127
  Mo     -4.024914     -4.194065      3.855211
  N      -2.754248     -5.040360      5.158051
  C      -2.115670     -6.262591      4.654733
  C      -3.072418     -6.986551      3.709724
  H      -1.840701     -6.962282      5.461598
  H      -1.168041     -6.034391      4.131904
  H      -3.903252     -7.403978      4.295399
  H      -2.572996     -7.813548      3.168779
  H      -7.040828     -6.338118      2.719968
  H      -6.052832     -7.011817      4.020381
  H      -5.177727     -5.891293      1.310143
  H      -4.920949     -7.551015      1.922815
  H      -2.095217     -3.985463      0.531569
  H      -3.805381     -4.389496      0.310430
  H      -1.702110     -5.668338      2.111984
  H      -2.709909     -6.464790      0.868699
  C      -3.358112     -1.577360      0.380571
  C      -3.196318     -1.959781      1.857480
  C      -1.859788     -1.405564      2.448449
  C      -0.638263     -2.183720      2.054293
  C      -0.301138     -3.354407      2.755821
  C       0.798528     -4.121871      2.381311
  C       1.613153     -3.744163      1.304722
  C       2.815605     -4.580131      0.925438
  C       3.730823     -4.906862      2.087446
  C       4.160752     -3.899072      2.964031
  C       5.015184     -4.192078      4.027183
  C       5.455192     -5.502184      4.238153
  C       5.029482     -6.513719      3.376166
  C       4.173047     -6.216653      2.311784
  C       1.288305     -2.571342      0.613526
  C       0.177098     -1.805738      0.979822
  C      -7.946306     -5.082922      5.229567
  C      -7.124716     -4.237859      4.248947
  C      -7.985351     -3.748109      3.046373
  C      -9.055034     -2.779274      3.458627
  C     -10.389374     -3.174124      3.645370
  C     -11.352756     -2.275534      4.099364
  C     -11.019821     -0.942639      4.383301
  C     -12.065991      0.019915      4.903394
  C     -12.581500     -0.361954      6.275641
  C     -13.913847     -0.747943      6.465568
  C     -14.380432     -1.120420      7.729709
  C     -13.516386     -1.109665      8.825443
  C     -12.183173     -0.725582      8.647798
  C     -11.721785     -0.358004      7.384258
  C      -9.692132     -0.541641      4.192036
  C      -8.727934     -1.443233      3.738003
  C      -3.267413     -5.938595      7.439509
  C      -2.692223     -4.790021      6.597320
  C      -1.300219     -4.302529      7.109783
  C      -0.150691     -5.264208      6.970209
  C       0.008942     -6.356462      7.835921
  C       1.047028     -7.272206      7.654433
  C       1.969289     -7.125706      6.610510
  C       3.094593     -8.110451      6.422840
  C       4.458844     -7.647505      6.905811
  C       5.601406     -8.363692      6.517807
  C       6.872990     -7.969487      6.932502
  C       7.025978     -6.844960      7.749839
  C       5.895789     -6.128987      8.147598
  C       4.623061     -6.527959      7.728836
  C       1.834966     -6.015087      5.765070
  C       0.796618     -5.103150      5.947565
  H      -4.307139     -1.960778     -0.020861
  H      -2.540351     -1.967595     -0.241354
  H      -3.361975     -0.482316      0.276697
  H      -3.993913     -1.417900      2.399686
  H      -1.753952     -0.346608      2.159341
  H      -1.961838     -1.446567      3.544794
  H      -0.928603     -3.664746      3.595383
  H       1.044674     -5.024212      2.946483
  H       3.388171     -4.047824      0.147386
  H       2.481924     -5.525244      0.465243
  H       3.808771     -2.875765      2.814529
  H       5.334631     -3.395323      4.701781
  H       6.110024     -5.737056      5.078161
  H       5.357739     -7.541736      3.540885
  H       3.836726     -7.014670      1.644778
  H       1.917987     -2.247942     -0.219505
  H      -0.053005     -0.891394      0.426685
  H      -7.321241     -5.389282      6.081331
  H      -8.806881     -4.516044      5.613398
  H      -8.335094     -5.992331      4.746528
  H      -6.819418     -3.320918      4.781084
  H      -7.289523     -3.265351      2.340970
  H      -8.433359     -4.614009      2.533335
  H     -10.673134     -4.207840      3.431714
  H     -12.382401     -2.612678      4.243853
  H     -11.631897      1.031716      4.939974
  H     -12.916287      0.063467      4.204457
  H     -14.594188     -0.756181      5.610312
  H     -15.422697     -1.419381      7.856985
  H     -13.877538     -1.399460      9.813693
  H     -11.500234     -0.714097      9.499544
  H     -10.676070     -0.070783      7.249143
  H      -9.412106      0.495449      4.395526
  H      -7.699325     -1.103439      3.586096
  H      -4.295339     -6.151157      7.111693
  H      -2.681569     -6.863047      7.342618
  H      -3.288594     -5.672471      8.507450
  H      -3.357214     -3.925927      6.770907
  H      -1.060891     -3.380381      6.557458
  H      -1.422169     -4.026358      8.171407
  H      -0.688641     -6.494966      8.664603
  H       1.146246     -8.118759      8.339075
  H       3.184887     -8.364573      5.353638
  H       2.841170     -9.051788      6.939089
  H       5.489002     -9.236855      5.869474
  H       7.749277     -8.536219      6.611632
  H       8.020170     -6.529464      8.070894
  H       6.002758     -5.248464      8.784208
  H       3.746915     -5.952395      8.032137
  H       2.556730     -5.858102      4.959116
  H       0.711058     -4.245242      5.277307
  N      -4.454128     -2.250575      5.052379
  H      -5.222005     -2.308580      5.732176
  H      -4.721412     -1.507562      4.398878
  H      -3.645089     -1.888486      5.564928
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.603426715058
  N      -3.363051     -3.376607      2.147102
  C      -3.000272     -4.302868      1.068067
  C      -2.697844     -5.677945      1.648886
  N      -3.654148     -6.014518      2.736201
  C      -4.967960     -6.479736      2.208977
  C      -6.064582     -6.223035      3.236404
  N      -5.883359     -4.880214      3.810665
  Mo     -4.021197     -4.190331      3.851465
  N      -2.753044     -5.039553      5.154420
  C      -2.111454     -6.258575      4.648231
  C      -3.066356     -6.982045      3.701318
  H      -1.834892     -6.959651      5.453360
  H      -1.164092     -6.026883      4.126095
  H      -3.896835     -7.402436      4.285431
  H      -2.565052     -7.806865      3.159061
  H      -7.036942     -6.337182      2.720836
  H      -6.045111     -7.009056      4.019219
  H      -5.176954     -5.886210      1.307045
  H      -4.917343     -7.546152      1.917778
  H      -2.094892     -3.975756      0.526441
  H      -3.804834     -4.379303      0.306260
  H      -1.699400     -5.660393      2.103793
  H      -2.707747     -6.455685      0.860538
  C      -3.356465     -1.566889      0.381441
  C      -3.195563     -1.951903      1.857672
  C      -1.860157     -1.398807      2.451833
  C      -0.638242     -2.176862      2.058679
  C      -0.301888     -3.347914      2.759569
  C       0.797829     -4.115597      2.385731
  C       1.613413     -3.737551      1.309754
  C       2.815540     -4.574227      0.928577
  C       3.726472     -4.910821      2.091364
  C       4.164930     -3.908024      2.969428
  C       5.016485     -4.209928      4.032487
  C       5.444989     -5.524107      4.241948
  C       5.010858     -6.530635      3.378484
  C       4.157317     -6.224722      2.314212
  C       1.289240     -2.564096      0.619199
  C       0.177878     -1.798534      0.984983
  C      -7.933494     -5.078571      5.240058
  C      -7.120041     -4.236444      4.250124
  C      -7.988898     -3.757326      3.049271
  C      -9.060347     -2.789744      3.460613
  C     -10.391135     -3.189853      3.660946
  C     -11.355863     -2.292009      4.113627
  C     -11.028317     -0.954254      4.380525
  C     -12.076466      0.008646      4.896062
  C     -12.588279     -0.364768      6.271872
  C     -13.919191     -0.752830      6.467512
  C     -14.382173     -1.117160      7.735371
  C     -13.515895     -1.096030      8.829283
  C     -12.184161     -0.709747      8.645910
  C     -11.726393     -0.350419      7.378709
  C      -9.704380     -0.548099      4.175221
  C      -8.738405     -1.449418      3.724484
  C      -3.266143     -5.940469      7.433353
  C      -2.689915     -4.790835      6.593673
  C      -1.297633     -4.304798      7.108064
  C      -0.148186     -5.267195      6.970943
  C       0.010142     -6.358936      7.837499
  C       1.047991     -7.275351      7.657481
  C       1.970857     -7.130079      6.614131
  C       3.095930     -8.115207      6.427648
  C       4.460405     -7.650543      6.908190
  C       5.602959     -8.368384      6.523061
  C       6.874708     -7.971209      6.934389
  C       7.027843     -6.842401      7.745856
  C       5.897739     -6.124968      8.140974
  C       4.624827     -6.526554      7.725165
  C       1.837940     -6.019826      5.768029
  C       0.800299     -5.107106      5.949299
  H      -4.305902     -1.948175     -0.021055
  H      -2.539079     -1.957386     -0.240794
  H      -3.358741     -0.471694      0.279593
  H      -3.993547     -1.411994      2.401233
  H      -1.753324     -0.339332      2.165339
  H      -1.964641     -1.442193      3.547971
  H      -0.929923     -3.658029      3.598816
  H       1.043011     -5.018532      2.950211
  H       3.391023     -4.037650      0.155840
  H       2.481219     -5.515484      0.461044
  H       3.821666     -2.881523      2.821306
  H       5.342711     -3.416893      4.708238
  H       6.097051     -5.765891      5.082229
  H       5.330437     -7.561562      3.541823
  H       3.815096     -7.018799      1.645502
  H       1.919610     -2.240407     -0.213198
  H      -0.051499     -0.883730      0.432316
  H      -7.302687     -5.378048      6.090086
  H      -8.793619     -4.512208      5.625400
  H      -8.321980     -5.991955      4.764334
  H      -6.815145     -3.315853      4.775899
  H      -7.299163     -3.277212      2.336196
  H      -8.436734     -4.628384      2.545028
  H     -10.670721     -4.227296      3.460287
  H     -12.382332     -2.633403      4.270013
  H     -11.645658      1.022083      4.924256
  H     -12.928252      0.044447      4.198411
  H     -14.601527     -0.769027      5.613989
  H     -15.423405     -1.417862      7.866955
  H     -13.874215     -1.379350      9.820431
  H     -11.499440     -0.690007      9.496067
  H     -10.681639     -0.061401      7.239705
  H      -9.428483      0.492439      4.366259
  H      -7.712800     -1.105655      3.561676
  H      -4.293609     -6.153060      7.104119
  H      -2.679830     -6.864556      7.336095
  H      -3.288716     -5.675405      8.501543
  H      -3.354086     -3.925892      6.767974
  H      -1.056859     -3.383057      6.555652
  H      -1.420573     -4.027747      8.169303
  H      -0.687234     -6.495719      8.666614
  H       1.146647     -8.121162      8.343123
  H       3.184738     -8.371960      5.358984
  H       2.843252     -9.055405      6.946408
  H       5.490375     -9.245511      5.880110
  H       7.750968     -8.539287      6.615886
  H       8.022175     -6.524603      8.064180
  H       6.004871     -5.241221      8.773071
  H       3.748675     -5.949974      8.026378
  H       2.560733     -5.863551      4.962951
  H       0.716149     -4.249549      5.278622
  N      -4.450306     -2.245195      5.046337
  H      -5.192937     -2.316977      5.752099
  H      -4.755299     -1.510592      4.399783
  H      -3.631877     -1.864478      5.529746
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.603434237662
  N      -3.364645     -3.379899      2.148624
  C      -3.003400     -4.307308      1.070056
  C      -2.700396     -5.681716      1.652090
  N      -3.655458     -6.016683      2.740912
  C      -4.970063     -6.481805      2.215561
  C      -6.065538     -6.223438      3.243823
  N      -5.882440     -4.880588      3.817471
  Mo     -4.020066     -4.191584      3.855132
  N      -2.750319     -5.039761      5.157436
  C      -2.110286     -6.259542      4.651168
  C      -3.067096     -6.983479      3.706485
  H      -1.832351     -6.959949      5.456410
  H      -1.163901     -6.028703      4.126925
  H      -3.897201     -7.402296      4.292270
  H      -2.567261     -7.809491      3.164635
  H      -7.038409     -6.336759      2.729038
  H      -6.046359     -7.009119      4.026958
  H      -5.179694     -5.889242      1.313148
  H      -4.920249     -7.548613      1.925581
  H      -2.098551     -3.980965      0.527035
  H      -3.808817     -4.384300      0.309193
  H      -1.701446     -5.663536      2.105837
  H      -2.711327     -6.460417      0.864701
  C      -3.359280     -1.572351      0.380717
  C      -3.197078     -1.955554      1.857223
  C      -1.860991     -1.402014      2.449490
  C      -0.639601     -2.180616      2.055798
  C      -0.301867     -3.350310      2.758284
  C       0.797325     -4.118507      2.383957
  C       1.610978     -3.742445      1.305837
  C       2.812543     -4.579830      0.924641
  C       3.725697     -4.912740      2.086768
  C       4.163060     -3.907914      2.962997
  C       5.016639     -4.206668      4.025337
  C       5.448236     -5.519625      4.235882
  C       5.015189     -6.528225      3.374249
  C       4.159688     -6.225454      2.310685
  C       1.285412     -2.570399      0.613575
  C       0.174639     -1.804246      0.979950
  C      -7.935730     -5.076608      5.242430
  C      -7.118121     -4.234369      4.255950
  C      -7.983215     -3.749888      3.054567
  C      -9.052905     -2.780628      3.466428
  C     -10.385441     -3.177463      3.661863
  C     -11.348653     -2.278338      4.115181
  C     -11.017619     -0.942704      4.388407
  C     -12.064321      0.021818      4.903847
  C     -12.593149     -0.362263      6.270202
  C     -13.930598     -0.735444      6.449436
  C     -14.409537     -1.108961      7.708678
  C     -13.552894     -1.112164      8.810324
  C     -12.214687     -0.741043      8.643331
  C     -11.741040     -0.372486      7.384662
  C      -9.691812     -0.539972      4.188566
  C      -8.727502     -1.442389      3.736407
  C      -3.262487     -5.940200      7.436831
  C      -2.686860     -4.790759      6.596601
  C      -1.294226     -4.304619      7.109987
  C      -0.144833     -5.266890      6.971899
  C       0.014557     -6.358307      7.838609
  C       1.052456     -7.274541      7.657891
  C       1.974181     -7.129466      6.613543
  C       3.099629     -8.114039      6.426276
  C       4.464221     -7.648532      6.905672
  C       5.606884     -8.365678      6.519542
  C       6.878751     -7.967734      6.929762
  C       7.031912     -6.838752      7.740975
  C       5.901722     -6.122015      8.137089
  C       4.628671     -6.524421      7.722469
  C       1.840096     -6.019616      5.767023
  C       0.802492     -5.106994      5.949080
  H      -4.309249     -1.953756     -0.020401
  H      -2.542639     -1.963960     -0.241778
  H      -3.361212     -0.477277      0.277538
  H      -3.994541     -1.414546      2.400573
  H      -1.754243     -0.342773      2.162067
  H      -1.964659     -1.444631      3.545720
  H      -0.928061     -3.659068      3.599420
  H       1.043690     -5.020302      2.949762
  H       3.386386     -4.045620      0.149034
  H       2.477535     -5.522634      0.460738
  H       3.817380     -2.882350      2.814057
  H       5.342076     -3.412060      4.699617
  H       6.101982     -5.758826      5.075583
  H       5.337150     -7.558247      3.538596
  H       3.818278     -7.021100      1.643425
  H       1.914235     -2.248225     -0.220579
  H      -0.055789     -0.890531      0.425920
  H      -7.307316     -5.380223      6.092757
  H      -8.794823     -4.508737      5.627886
  H      -8.326136     -5.987619      4.763701
  H      -6.811669     -3.315751      4.784360
  H      -7.290658     -3.269449      2.344454
  H      -8.432064     -4.618509      2.547003
  H     -10.667713     -4.213235      3.456394
  H     -12.376590     -2.617147      4.267507
  H     -11.626605      1.031793      4.947267
  H     -12.908579      0.071679      4.197896
  H     -14.605405     -0.732719      5.589783
  H     -15.455639     -1.397859      7.827418
  H     -13.923654     -1.402808      9.794754
  H     -11.537344     -0.740554      9.499611
  H     -10.691407     -0.095645      7.258247
  H      -9.413157      0.498867      4.384800
  H      -7.700247     -1.101395      3.578168
  H      -4.290124     -6.153003      7.108294
  H      -2.676033     -6.864185      7.339303
  H      -3.284424     -5.674978      8.505003
  H      -3.350693     -3.925910      6.770956
  H      -1.053938     -3.382891      6.557316
  H      -1.416307     -4.027561      8.171334
  H      -0.682151     -6.495020      8.668314
  H       1.151957     -8.120166      8.343639
  H       3.187662     -8.370801      5.357534
  H       2.848024     -9.054405      6.945268
  H       5.494254     -9.242874      5.876699
  H       7.755076     -8.535267      6.610459
  H       8.026336     -6.520315      8.058381
  H       6.008857     -5.238167      8.769042
  H       3.752443     -5.948344      8.024423
  H       2.561962     -5.863634      4.961054
  H       0.717321     -4.249714      5.278147
  N      -4.442688     -2.247131      5.052906
  H      -5.206266     -2.304444      5.737506
  H      -4.710900     -1.500953      4.403305
  H      -3.628711     -1.889836      5.561099
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.603436366787
  N      -3.365477     -3.380519      2.148630
  C      -3.003090     -4.308057      1.070542
  C      -2.699758     -5.682183      1.653148
  N      -3.655022     -6.017125      2.741693
  C      -4.969215     -6.482871      2.215860
  C      -6.065156     -6.224776      3.243672
  N      -5.882525     -4.881984      3.817767
  Mo     -4.020456     -4.192077      3.855443
  N      -2.750177     -5.039110      5.158154
  C      -2.110180     -6.259114      4.652326
  C      -3.066829     -6.983507      3.707813
  H      -1.832085     -6.959249      5.457778
  H      -1.163860     -6.028460      4.127886
  H      -3.897081     -7.401959      4.293652
  H      -2.566906     -7.809842      3.166469
  H      -7.037790     -6.338209      2.728405
  H      -6.046226     -7.010643      4.026640
  H      -5.178752     -5.890510      1.313289
  H      -4.918848     -7.549740      1.926076
  H      -2.098055     -3.981506      0.527944
  H      -3.807988     -4.385675      0.309134
  H      -1.701004     -5.663322      2.107275
  H      -2.710031     -6.461157      0.865980
  C      -3.360115     -1.573341      0.380288
  C      -3.198166     -1.956220      1.856869
  C      -1.862278     -1.402075      2.449310
  C      -0.640469     -2.180167      2.056001
  C      -0.301959     -3.349289      2.759101
  C       0.797482     -4.117184      2.384811
  C       1.610607     -3.741416      1.306204
  C       2.812216     -4.578702      0.925216
  C       3.725894     -4.910504      2.087200
  C       4.161901     -3.905296      2.963637
  C       5.015935     -4.203152      4.025867
  C       5.449308     -5.515560      4.236058
  C       5.017487     -6.524599      3.374281
  C       4.161600     -6.222707      2.310809
  C       1.284380     -2.569871      0.613439
  C       0.173398     -1.804004      0.979774
  C      -7.936976     -5.079408      5.240690
  C      -7.118703     -4.236262      4.255494
  C      -7.982887     -3.751012      3.053688
  C      -9.052167     -2.781281      3.465293
  C     -10.384430     -3.177963      3.663206
  C     -11.347010     -2.278371      4.116884
  C     -11.015649     -0.942406      4.388184
  C     -12.061609      0.022654      4.904178
  C     -12.590697     -0.361654      6.270366
  C     -13.928868     -0.731929      6.450080
  C     -14.407860     -1.105507      7.709294
  C     -13.550535     -1.111704      8.810386
  C     -12.211573     -0.743470      8.642921
  C     -11.737903     -0.374819      7.384297
  C      -9.690196     -0.539807      4.185770
  C      -8.726521     -1.442664      3.733080
  C      -3.263413     -5.939005      7.437658
  C      -2.687306     -4.789912      6.597282
  C      -1.294551     -4.304360      7.110848
  C      -0.145600     -5.267041      6.972426
  C       0.013409     -6.358695      7.838864
  C       1.051014     -7.275239      7.657958
  C       1.972831     -7.130219      6.613706
  C       3.098105     -8.115012      6.426331
  C       4.462960     -7.649546      6.905026
  C       5.605436     -8.366648      6.518271
  C       6.877481     -7.968974      6.928197
  C       7.031038     -6.840203      7.739616
  C       5.901038     -6.123524      8.136388
  C       4.627797     -6.525763      7.722195
  C       1.839069     -6.020182      5.767298
  C       0.801697     -5.107321      5.949475
  H      -4.309908     -1.955037     -0.020977
  H      -2.543253     -1.964971     -0.241893
  H      -3.362199     -0.478284      0.276770
  H      -3.995801     -1.415333      2.400064
  H      -1.755864     -0.342772      2.161925
  H      -1.966235     -1.444777      3.545491
  H      -0.927641     -3.658227      3.600571
  H       1.044445     -5.018600      2.950997
  H       3.385668     -4.045098      0.148875
  H       2.477196     -5.521963      0.462250
  H       3.814845     -2.880165      2.814967
  H       5.340368     -3.408242      4.700274
  H       6.103540     -5.753975      5.075588
  H       5.340704     -7.554234      3.538588
  H       3.821048     -7.018660      1.643479
  H       1.912787     -2.247859     -0.221098
  H      -0.057574     -0.890707      0.425273
  H      -7.309021     -5.383810      6.091073
  H      -8.796347     -4.512042      5.626309
  H      -8.326977     -5.989999      4.760829
  H      -6.812825     -3.317935      4.784777
  H      -7.289619     -3.270577      2.344271
  H      -8.431839     -4.619238      2.545501
  H     -10.667068     -4.213940      3.459287
  H     -12.374696     -2.617113      4.271083
  H     -11.622973      1.032214      4.948251
  H     -12.905794      0.073740      4.198210
  H     -14.604173     -0.726884      5.590825
  H     -15.454536     -1.392165      7.828415
  H     -13.921356     -1.402461      9.794760
  H     -11.533712     -0.745313      9.498788
  H     -10.687764     -0.100188      7.257363
  H      -9.411309      0.499289      4.380348
  H      -7.699475     -1.101862      3.573010
  H      -4.291134     -6.151478      7.109176
  H      -2.677221     -6.863145      7.339868
  H      -3.285155     -5.673993      8.505890
  H      -3.350506     -3.924617      6.771118
  H      -1.053976     -3.382630      6.558308
  H      -1.416528     -4.027474      8.172255
  H      -0.683518     -6.495487      8.668382
  H       1.150162     -8.121108      8.343457
  H       3.185592     -8.372314      5.357660
  H       2.846652     -9.055128      6.945861
  H       5.492497     -9.243587      5.875137
  H       7.753641     -8.536458      6.608344
  H       8.025608     -6.521929      8.056733
  H       6.008449     -5.239877      8.768578
  H       3.751722     -5.949718      8.024666
  H       2.561004     -5.864375      4.961339
  H       0.716577     -4.249909      5.278648
  N      -4.444895     -2.247360      5.052103
  H      -5.210004     -2.304469      5.735027
  H      -4.711517     -1.501034      4.402042
  H      -3.631991     -1.890168      5.562055
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5677966-3OfR/orca E -6458.603437061412
  N      -3.366251     -3.381028      2.148285
  C      -3.002575     -4.308567      1.070643
  C      -2.698780     -5.682448      1.653682
  N      -3.654121     -6.017474      2.742011
  C      -4.968016     -6.483830      2.215852
  C      -6.064140     -6.226191      3.243536
  N      -5.881802     -4.883539      3.818211
  Mo     -4.020200     -4.192630      3.855536
  N      -2.749626     -5.038853      5.158624
  C      -2.109557     -6.258823      4.652847
  C      -3.066028     -6.983614      3.708527
  H      -1.830941     -6.958777      5.458290
  H      -1.163453     -6.028094      4.128067
  H      -3.896456     -7.401760      4.294331
  H      -2.565999     -7.810170      3.167607
  H      -7.036691     -6.339617      2.728121
  H      -6.045220     -7.012252      4.026298
  H      -5.177647     -5.891524      1.313266
  H      -4.917048     -7.550688      1.926134
  H      -2.097343     -3.981690      0.528556
  H      -3.806860     -4.386731      0.308609
  H      -1.700157     -5.662798      2.108074
  H      -2.708358     -6.461641      0.866718
  C      -3.361546     -1.574479      0.379374
  C      -3.199756     -1.956687      1.856040
  C      -1.864176     -1.401665      2.448626
  C      -0.641956     -2.179363      2.055954
  C      -0.302480     -3.347495      2.760195
  C       0.797142     -4.115279      2.386151
  C       1.609493     -3.740422      1.306655
  C       2.811099     -4.577822      0.926049
  C       3.725085     -4.908562      2.088051
  C       4.160673     -3.902815      2.964037
  C       5.014936     -4.199881      4.026321
  C       5.448887     -5.512000      4.236996
  C       5.017363     -6.521632      3.375728
  C       4.161336     -6.220516      2.312181
  C       1.282369     -2.569802      0.612768
  C       0.171227     -1.804051      0.978879
  C      -7.936525     -5.082025      5.240316
  C      -7.118304     -4.238218      4.255624
  C      -7.982168     -3.752669      3.053645
  C      -9.050637     -2.782064      3.465172
  C     -10.382227     -3.178629      3.668170
  C     -11.343658     -2.278173      4.122488
  C     -11.011882     -0.941420      4.389492
  C     -12.056669      0.024811      4.905718
  C     -12.588691     -0.360496      6.270463
  C     -13.929022     -0.723421      6.448806
  C     -14.410553     -1.097465      7.706933
  C     -13.553615     -1.111557      8.808238
  C     -12.212454     -0.750702      8.642143
  C     -11.736299     -0.381546      7.384626
  C      -9.687196     -0.538966      4.181954
  C      -8.724644     -1.442679      3.728487
  C      -3.264362     -5.938942      7.437604
  C      -2.687511     -4.789864      6.597794
  C      -1.294694     -4.305162      7.112170
  C      -0.146047     -5.268141      6.973552
  C       0.012536     -6.360169      7.839530
  C       1.050028     -7.276861      7.658459
  C       1.972137     -7.131517      6.614552
  C       3.097426     -8.116300      6.426985
  C       4.462574     -7.650252      6.904258
  C       5.605020     -8.366780      6.516382
  C       6.877248     -7.968690      6.925334
  C       7.031038     -6.840010      7.736828
  C       5.901081     -6.123866      8.134692
  C       4.627653     -6.526573      7.721537
  C       1.838762     -6.021089      5.768500
  C       0.801486     -5.108196      5.950773
  H      -4.311250     -1.956370     -0.021923
  H      -2.544561     -1.966407     -0.242451
  H      -3.363599     -0.479468      0.275295
  H      -3.997666     -1.416120      2.399123
  H      -1.758109     -0.342350      2.161129
  H      -1.968621     -1.444318      3.544747
  H      -0.927235     -3.656133      3.602486
  H       1.044955     -5.015935      2.953170
  H       3.384235     -4.044918      0.148978
  H       2.475971     -5.521534      0.464077
  H       3.813154     -2.877895      2.815024
  H       5.339103     -3.404535      4.700341
  H       6.103396     -5.749659      5.076514
  H       5.340920     -7.551048      3.540705
  H       3.820917     -7.016876      1.645267
  H       1.910156     -2.248383     -0.222465
  H      -0.060422     -0.891490      0.423451
  H      -7.308382     -5.386948      6.090374
  H      -8.795893     -4.515100      5.626583
  H      -8.326395     -5.992335      4.759816
  H      -6.812862     -3.319961      4.785300
  H      -7.288559     -3.272632      2.344320
  H      -8.431663     -4.620640      2.545483
  H     -10.665390     -4.215135      3.467699
  H     -12.370733     -2.616936      4.280667
  H     -11.615902      1.033352      4.952254
  H     -12.899611      0.079129      4.198468
  H     -14.604011     -0.712233      5.589361
  H     -15.458901     -1.378393      7.824977
  H     -13.926444     -1.402788      9.791715
  H     -11.534888     -0.758754      9.498209
  H     -10.684572     -0.112678      7.258566
  H      -9.407975      0.500676      4.373128
  H      -7.698101     -1.102103      3.564670
  H      -4.292110     -6.150982      7.108931
  H      -2.678332     -6.863114      7.339067
  H      -3.286064     -5.674739      8.506032
  H      -3.349905     -3.924051      6.771217
  H      -1.053657     -3.383237      6.560159
  H      -1.416957     -4.028762      8.173659
  H      -0.684711     -6.497266      8.668735
  H       1.148809     -8.123091      8.343564
  H       3.183914     -8.374593      5.358445
  H       2.846604     -9.056023      6.947542
  H       5.491889     -9.243608      5.873131
  H       7.753358     -8.535739      6.604573
  H       8.025752     -6.521370      8.053124
  H       6.008642     -5.240298      8.766964
  H       3.751605     -5.950934      8.024857
  H       2.561006     -5.865186      4.962822
  H       0.716479     -4.250485      5.280298
  N      -4.445996     -2.247376      5.050591
  H      -5.210743     -2.305164      5.733854
  H      -4.713511     -1.501109      4.400837
  H      -3.633162     -1.889491      5.560167
