78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.146215838269
  N      -2.971111     -3.498495      2.544931
  C      -2.371185     -4.241191      1.439095
  C      -1.909243     -5.599039      1.948585
  N      -2.958741     -6.185001      2.813664
  C      -4.066987     -6.708783      1.972546
  C      -5.396033     -6.276629      2.593561
  N      -5.230756     -4.943870      3.136548
  Mo     -3.588246     -4.560643      4.110640
  N      -2.283719     -5.593451      5.230010
  C      -1.498199     -6.692086      4.693097
  C      -2.370681     -7.294971      3.595876
  H      -1.300149     -7.442492      5.467196
  H      -0.528948     -6.355233      4.302285
  H      -3.191478     -7.850679      4.065245
  H      -1.796279     -7.968558      2.949882
  H      -6.196552     -6.325672      1.851077
  H      -5.668204     -6.937290      3.432623
  H      -4.002257     -6.285852      0.968940
  H      -4.013430     -7.797128      1.888480
  H      -1.507213     -3.704178      1.033164
  H      -3.112463     -4.356186      0.637650
  H      -0.998016     -5.460181      2.537381
  H      -1.682534     -6.265627      1.109111
  C      -3.271806     -2.206898      2.278943
  C      -3.138587     -1.640008      0.990218
  C      -3.356659     -0.307219      0.708617
  C      -3.233503      0.103980     -0.703405
  O      -2.781209     -0.614251     -1.565989
  C      -3.721332      0.593210      1.753412
  C      -3.889369      2.038856      1.582512
  O      -3.631999      2.692658      0.598551
  C      -3.907283      0.063536      3.011134
  C      -3.726209     -1.304087      3.313987
  C      -4.013144     -1.728278      4.621427
  O      -4.022477     -2.948585      4.972615
  C      -6.246446     -4.031946      2.990631
  C      -6.757997     -3.418595      4.145767
  C      -7.810512     -2.515851      4.128320
  C      -8.214090     -1.933755      5.422115
  O      -8.881584     -0.943933      5.590315
  C      -8.429338     -2.204360      2.893837
  C      -9.599414     -1.321274      2.761257
  O     -10.052605     -0.972519      1.694570
  C      -7.928696     -2.799235      1.742592
  C      -6.847654     -3.676896      1.744851
  C      -6.289101     -4.037403      0.443779
  O      -5.221176     -4.577528      0.259862
  C      -2.052977     -5.247344      6.528611
  C      -0.778228     -5.304588      7.107459
  C      -0.538967     -4.924951      8.421897
  C       0.858843     -5.001958      8.891020
  O       1.802402     -5.075769      8.137359
  C      -1.617354     -4.525211      9.250244
  C      -1.455918     -4.065168     10.634164
  O      -0.418662     -3.774601     11.182493
  C      -2.900844     -4.565074      8.721107
  C      -3.146981     -4.905557      7.386447
  C      -4.474905     -5.090573      6.895390
  O      -4.738956     -5.246314      5.682732
  H      -2.873677     -2.247474      0.139514
  H      -3.596980      1.113781     -0.935799
  H      -4.281794      2.534259      2.490657
  H      -4.209472      0.716972      3.816345
  H      -4.288957     -0.984555      5.373049
  H      -6.340298     -3.707972      5.102808
  H      -7.808927     -2.489396      6.288692
  H     -10.058689     -0.994760      3.705210
  H      -8.401849     -2.538473      0.805783
  H      -6.907296     -3.707562     -0.407051
  H       0.076756     -5.617423      6.526668
  H       0.996495     -4.996856      9.980776
  H      -2.416186     -3.979728     11.175801
  H      -3.740167     -4.315166      9.352944
  H      -5.294519     -5.140829      7.620472
  N      -1.805258     -3.470676      4.522738
  H      -1.675777     -3.288146      5.516860
  H      -1.785099     -2.560436      4.065116
  H      -0.965147     -3.958395      4.214997
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.181652931388
  N      -2.962399     -3.466017      2.509327
  C      -2.358753     -4.233185      1.409141
  C      -1.877015     -5.582068      1.937139
  N      -2.920931     -6.178140      2.819744
  C      -4.041364     -6.708312      1.980871
  C      -5.373678     -6.277294      2.598013
  N      -5.225487     -4.927719      3.135317
  Mo     -3.562024     -4.529247      4.122322
  N      -2.262328     -5.610771      5.270620
  C      -1.480378     -6.715129      4.721036
  C      -2.338151     -7.295995      3.611878
  H      -1.297056     -7.477957      5.489740
  H      -0.497865     -6.385009      4.342007
  H      -3.168496     -7.847354      4.071763
  H      -1.765088     -7.974242      2.963084
  H      -6.174225     -6.337984      1.851454
  H      -5.644743     -6.939192      3.440208
  H      -3.976192     -6.288134      0.975017
  H      -3.979593     -7.800849      1.902820
  H      -1.499547     -3.693169      0.986642
  H      -3.101468     -4.373116      0.610525
  H      -0.960259     -5.435821      2.519943
  H      -1.649885     -6.257535      1.100480
  C      -3.281605     -2.176053      2.238533
  C      -3.162814     -1.620740      0.937675
  C      -3.396268     -0.290190      0.645736
  C      -3.289889      0.105052     -0.785878
  O      -2.830556     -0.631733     -1.641523
  C      -3.763327      0.621901      1.691334
  C      -3.949339      2.072743      1.524168
  O      -3.702944      2.733402      0.531396
  C      -3.934517      0.104525      2.959408
  C      -3.738027     -1.260645      3.277419
  C      -4.014773     -1.661174      4.601514
  O      -4.016871     -2.883376      4.987364
  C      -6.261329     -4.017673      2.975714
  C      -6.776446     -3.392293      4.128792
  C      -7.835907     -2.491513      4.107784
  C      -8.215690     -1.904496      5.414740
  O      -8.883456     -0.906295      5.594624
  C      -8.470006     -2.192175      2.872359
  C      -9.654930     -1.313033      2.730034
  O     -10.110119     -0.984676      1.647262
  C      -7.971247     -2.800844      1.723297
  C      -6.881623     -3.675240      1.725113
  C      -6.358849     -4.035998      0.401686
  O      -5.293250     -4.585758      0.172913
  C      -2.033920     -5.286040      6.581189
  C      -0.758520     -5.384273      7.170200
  C      -0.518585     -5.020963      8.491346
  C       0.886183     -5.148071      8.970262
  O       1.830579     -5.245540      8.207289
  C      -1.596753     -4.593588      9.319644
  C      -1.444065     -4.141629     10.714608
  O      -0.398590     -3.877009     11.278896
  C      -2.879862     -4.591970      8.781138
  C      -3.125262     -4.914865      7.439359
  C      -4.457533     -5.060580      6.943221
  O      -4.722358     -5.211906      5.723518
  H      -2.898342     -2.241842      0.086598
  H      -3.669577      1.111331     -1.036553
  H      -4.342152      2.566836      2.444364
  H      -4.238914      0.771738      3.765974
  H      -4.291644     -0.901373      5.342210
  H      -6.351695     -3.667627      5.090678
  H      -7.787283     -2.462293      6.281643
  H     -10.122576     -0.974522      3.672788
  H      -8.456108     -2.553465      0.778485
  H      -7.013063     -3.705461     -0.434306
  H       0.097273     -5.719179      6.587347
  H       1.024548     -5.165241     10.066202
  H      -2.417305     -4.033168     11.248097
  H      -3.723537     -4.321131      9.415973
  H      -5.284764     -5.101965      7.668306
  N      -1.714651     -3.403575      4.556822
  H      -1.582570     -3.216849      5.558171
  H      -1.685814     -2.488715      4.097788
  H      -0.866437     -3.890108      4.254197
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.201480745077
  N      -2.968554     -3.424806      2.490010
  C      -2.374837     -4.212098      1.393752
  C      -1.872915     -5.552128      1.930307
  N      -2.902956     -6.161863      2.828633
  C      -4.041057     -6.688415      1.995986
  C      -5.369553     -6.265541      2.619464
  N      -5.235996     -4.907390      3.156492
  Mo     -3.545057     -4.495817      4.150281
  N      -2.241218     -5.632470      5.316547
  C      -1.468264     -6.733922      4.735841
  C      -2.320856     -7.288527      3.617441
  H      -1.290185     -7.513142      5.490785
  H      -0.479912     -6.404731      4.362841
  H      -3.158348     -7.838886      4.066914
  H      -1.755222     -7.963925      2.956386
  H      -6.171377     -6.330081      1.872200
  H      -5.637310     -6.932367      3.459995
  H      -3.980426     -6.260967      0.991089
  H      -3.971553     -7.781920      1.914490
  H      -1.523802     -3.670440      0.952565
  H      -3.125073     -4.370479      0.603025
  H      -0.948769     -5.404981      2.504979
  H      -1.652084     -6.231523      1.092737
  C      -3.301416     -2.141810      2.222405
  C      -3.204028     -1.600662      0.909941
  C      -3.451388     -0.275190      0.610126
  C      -3.372173      0.107938     -0.836026
  O      -2.917856     -0.645550     -1.685561
  C      -3.810966      0.646959      1.653246
  C      -4.011336      2.097910      1.479343
  O      -3.782919      2.748578      0.469811
  C      -3.960909      0.144765      2.931820
  C      -3.750875     -1.217431      3.264325
  C      -4.013741     -1.591311      4.600962
  O      -4.014275     -2.806563      5.029513
  C      -6.282248     -4.006674      2.980288
  C      -6.816776     -3.359466      4.113689
  C      -7.880458     -2.460923      4.053761
  C      -8.269128     -1.849726      5.350834
  O      -8.944501     -0.846187      5.503043
  C      -8.499996     -2.187191      2.803876
  C      -9.688897     -1.309763      2.625701
  O     -10.122744     -1.009260      1.520844
  C      -7.980396     -2.821934      1.675151
  C      -6.885779     -3.694350      1.714459
  C      -6.348657     -4.080660      0.399497
  O      -5.276915     -4.639480      0.185518
  C      -2.008885     -5.331209      6.629668
  C      -0.730923     -5.473992      7.219038
  C      -0.482186     -5.125919      8.541133
  C       0.926621     -5.301431      9.023825
  O       1.864273     -5.420959      8.249836
  C      -1.547737     -4.668919      9.376513
  C      -1.382123     -4.227060     10.776114
  O      -0.320016     -4.000670     11.336484
  C      -2.832022     -4.622211      8.841834
  C      -3.088721     -4.927671      7.495799
  C      -4.429362     -5.031648      7.011155
  O      -4.711603     -5.177368      5.791983
  H      -2.948121     -2.235628      0.061944
  H      -3.764660      1.109684     -1.097733
  H      -4.396113      2.599387      2.403418
  H      -4.261062      0.824131      3.735707
  H      -4.285446     -0.814537      5.327664
  H      -6.404088     -3.610790      5.089771
  H      -7.844124     -2.391226      6.234854
  H     -10.174826     -0.946844      3.553499
  H      -8.450486     -2.598084      0.712796
  H      -6.997076     -3.762591     -0.451079
  H       0.116212     -5.831249      6.630594
  H       1.069086     -5.332225     10.121714
  H      -2.353109     -4.089636     11.314749
  H      -3.668169     -4.329006      9.484258
  H      -5.253921     -5.059421      7.743544
  N      -1.622969     -3.341735      4.604247
  H      -1.486297     -3.155877      5.606898
  H      -1.589840     -2.425044      4.144302
  H      -0.772607     -3.829413      4.302154
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.210989571578
  N      -2.953430     -3.394336      2.453232
  C      -2.347547     -4.194526      1.374618
  C      -1.833115     -5.519496      1.927418
  N      -2.859754     -6.144295      2.820172
  C      -4.000534     -6.673389      1.983840
  C      -5.333051     -6.265176      2.601189
  N      -5.228121     -4.900902      3.135586
  Mo     -3.527386     -4.467573      4.147789
  N      -2.234946     -5.645068      5.348328
  C      -1.449595     -6.727073      4.746942
  C      -2.280975     -7.270821      3.610649
  H      -1.273063     -7.518981      5.489512
  H      -0.458549     -6.383533      4.392771
  H      -3.125703     -7.828863      4.037145
  H      -1.707141     -7.937230      2.947056
  H      -6.130939     -6.342447      1.850811
  H      -5.597262     -6.935157      3.440105
  H      -3.935317     -6.241982      0.982557
  H      -3.915966     -7.766247      1.902228
  H      -1.499366     -3.649051      0.931118
  H      -3.088080     -4.372562      0.579942
  H      -0.915226     -5.366201      2.511390
  H      -1.598603     -6.202089      1.095230
  C      -3.298927     -2.122066      2.179822
  C      -3.200508     -1.595513      0.858512
  C      -3.462017     -0.278614      0.543937
  C      -3.385652      0.088827     -0.911642
  O      -2.914724     -0.674352     -1.743033
  C      -3.839380      0.651179      1.573645
  C      -4.055773      2.098024      1.383356
  O      -3.825097      2.735300      0.364725
  C      -3.990350      0.163672      2.858073
  C      -3.765655     -1.192736      3.209939
  C      -4.037910     -1.540328      4.550227
  O      -4.035668     -2.737398      5.026825
  C      -6.284402     -4.010786      2.967591
  C      -6.789444     -3.366393      4.115419
  C      -7.855610     -2.468352      4.083968
  C      -8.198492     -1.856774      5.395130
  O      -8.869238     -0.852104      5.565042
  C      -8.512201     -2.193087      2.855538
  C      -9.707749     -1.314740      2.714769
  O     -10.169820     -1.017242      1.620011
  C      -8.023515     -2.826178      1.712379
  C      -6.924024     -3.695945      1.717110
  C      -6.447180     -4.063326      0.373151
  O      -5.389097     -4.619737      0.091963
  C      -2.020990     -5.362806      6.661059
  C      -0.752853     -5.545754      7.270350
  C      -0.514450     -5.204696      8.592872
  C       0.885651     -5.425571      9.098540
  O       1.825673     -5.571072      8.332058
  C      -1.576735     -4.715058      9.416478
  C      -1.415566     -4.272989     10.816309
  O      -0.349732     -4.075898     11.383047
  C      -2.851508     -4.629804      8.866489
  C      -3.099562     -4.925092      7.515069
  C      -4.439330     -4.998186      7.026170
  O      -4.727033     -5.145252      5.809033
  H      -2.934960     -2.242447      0.022274
  H      -3.792201      1.079906     -1.191408
  H      -4.450619      2.607662      2.298815
  H      -4.304989      0.851159      3.650320
  H      -4.321108     -0.746057      5.254076
  H      -6.346103     -3.615846      5.080194
  H      -7.740223     -2.393749      6.265345
  H     -10.169296     -0.952384      3.655098
  H      -8.519759     -2.601998      0.762671
  H      -7.135016     -3.729867     -0.440018
  H       0.091285     -5.926495      6.691927
  H       1.012890     -5.470895     10.197605
  H      -2.387082     -4.101680     11.344591
  H      -3.686895     -4.313833      9.500235
  H      -5.267235     -5.010446      7.756215
  N      -1.550728     -3.282950      4.647676
  H      -1.430125     -3.098864      5.651740
  H      -1.514358     -2.367407      4.185775
  H      -0.694941     -3.769522      4.359321
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.215367084187
  N      -2.973982     -3.371624      2.454914
  C      -2.385086     -4.176069      1.374853
  C      -1.848158     -5.486008      1.927533
  N      -2.855855     -6.122889      2.828898
  C      -4.008942     -6.642525      2.002454
  C      -5.330235     -6.251973      2.640281
  N      -5.235787     -4.892035      3.180397
  Mo     -3.516804     -4.445669      4.180967
  N      -2.225376     -5.662871      5.382338
  C      -1.431832     -6.714647      4.742978
  C      -2.265279     -7.251133      3.604135
  H      -1.234543     -7.520854      5.465044
  H      -0.449423     -6.347522      4.389454
  H      -3.105391     -7.821799      4.022901
  H      -1.691654     -7.905113      2.928031
  H      -6.133903     -6.328856      1.895559
  H      -5.584651     -6.931183      3.474701
  H      -3.955254     -6.195027      1.006365
  H      -3.916687     -7.733213      1.904631
  H      -1.550285     -3.627189      0.910361
  H      -3.137280     -4.367069      0.592646
  H      -0.926475     -5.325743      2.503102
  H      -1.614460     -6.169772      1.095320
  C      -3.333610     -2.105909      2.182028
  C      -3.259448     -1.588330      0.852809
  C      -3.540018     -0.278279      0.532118
  C      -3.496600      0.077338     -0.930497
  O      -3.028253     -0.687292     -1.759775
  C      -3.914913      0.654837      1.558585
  C      -4.147620      2.097618      1.359563
  O      -3.933615      2.725836      0.332585
  C      -4.043780      0.175632      2.848043
  C      -3.798333     -1.175540      3.208402
  C      -4.057139     -1.506504      4.553456
  O      -4.043086     -2.684040      5.066509
  C      -6.286485     -4.006157      2.992136
  C      -6.815915     -3.334058      4.112927
  C      -7.870094     -2.424881      4.028064
  C      -8.236774     -1.774248      5.314186
  O      -8.899079     -0.758407      5.439060
  C      -8.487758     -2.169969      2.775166
  C      -9.668105     -1.281427      2.580074
  O     -10.091199     -1.003573      1.465621
  C      -7.973472     -2.834557      1.661491
  C      -6.884593     -3.716157      1.720680
  C      -6.360596     -4.123799      0.406500
  O      -5.303934     -4.708180      0.185615
  C      -2.005396     -5.403563      6.692056
  C      -0.741242     -5.633467      7.300391
  C      -0.488437     -5.302438      8.620167
  C       0.905298     -5.576815      9.123350
  O       1.837492     -5.743199      8.353481
  C      -1.529929     -4.777344      9.449382
  C      -1.345605     -4.335791     10.845312
  O      -0.269361     -4.173667     11.402367
  C      -2.801922     -4.649265      8.904156
  C      -3.064477     -4.930824      7.551517
  C      -4.409749     -4.972204      7.079844
  O      -4.725925     -5.116119      5.870110
  H      -3.002148     -2.242977      0.020764
  H      -3.928190      1.056214     -1.213465
  H      -4.538661      2.611687      2.273535
  H      -4.358255      0.865910      3.637420
  H      -4.341052     -0.698422      5.242557
  H      -6.402549     -3.566480      5.093522
  H      -7.805520     -2.291006      6.209454
  H     -10.153155     -0.892029      3.496845
  H      -8.436357     -2.627099      0.691847
  H      -7.010085     -3.804176     -0.442668
  H       0.087276     -6.040002      6.717937
  H       1.031893     -5.638618     10.221224
  H      -2.306247     -4.130559     11.380473
  H      -3.624309     -4.309327      9.541932
  H      -5.226634     -4.965967      7.822866
  N      -1.488434     -3.247435      4.691646
  H      -1.369308     -3.068045      5.695660
  H      -1.455384     -2.333002      4.228867
  H      -0.635869     -3.736704      4.400250
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.217782717503
  N      -2.955159     -3.361333      2.426614
  C      -2.358889     -4.168050      1.356206
  C      -1.817431     -5.465393      1.921727
  N      -2.828431     -6.105872      2.813009
  C      -3.978305     -6.626380      1.984911
  C      -5.298132     -6.247052      2.626615
  N      -5.219254     -4.887517      3.165166
  Mo     -3.500515     -4.426251      4.166278
  N      -2.235606     -5.663738      5.390171
  C      -1.411352     -6.677955      4.734502
  C      -2.231485     -7.226693      3.590103
  H      -1.188623     -7.489546      5.443294
  H      -0.440892     -6.276088      4.388159
  H      -3.066226     -7.812127      3.998530
  H      -1.642972     -7.871064      2.917675
  H      -6.105042     -6.336276      1.886959
  H      -5.542510     -6.927534      3.462883
  H      -3.925798     -6.174541      0.992281
  H      -3.877870     -7.715870      1.881957
  H      -1.525862     -3.618390      0.889338
  H      -3.105638     -4.368409      0.571306
  H      -0.905628     -5.293656      2.509632
  H      -1.563601     -6.153447      1.098581
  C      -3.318465     -2.099343      2.140677
  C      -3.229304     -1.590976      0.807366
  C      -3.513343     -0.285893      0.472004
  C      -3.453624      0.059182     -0.992885
  O      -2.949250     -0.696166     -1.807378
  C      -3.913950      0.651216      1.483559
  C      -4.149353      2.090401      1.267084
  O      -3.916230      2.709673      0.240044
  C      -4.059399      0.180228      2.773644
  C      -3.805377     -1.165309      3.148758
  C      -4.082699     -1.482550      4.492451
  O      -4.062574     -2.642476      5.033867
  C      -6.281694     -4.012820      3.002369
  C      -6.792313     -3.360960      4.144515
  C      -7.855060     -2.460323      4.097714
  C      -8.190619     -1.821653      5.398050
  O      -8.860286     -0.815436      5.548757
  C      -8.506330     -2.195945      2.864927
  C      -9.698841     -1.316803      2.711519
  O     -10.152386     -1.026879      1.613396
  C      -8.014016     -2.840402      1.730895
  C      -6.913596     -3.709544      1.748810
  C      -6.422425     -4.081699      0.412381
  O      -5.361165     -4.633999      0.144998
  C      -2.029938     -5.416191      6.700862
  C      -0.782969     -5.686045      7.331800
  C      -0.538867     -5.355759      8.652042
  C       0.835583     -5.676614      9.178779
  O       1.777208     -5.864846      8.427356
  C      -1.574138     -4.793462      9.464048
  C      -1.389522     -4.341953     10.855207
  O      -0.314537     -4.206103     11.419977
  C      -2.832913     -4.631078      8.899882
  C      -3.084960     -4.908522      7.543822
  C      -4.426080     -4.929990      7.063686
  O      -4.746571     -5.076219      5.855773
  H      -2.957112     -2.252183     -0.013784
  H      -3.897227      1.028585     -1.288676
  H      -4.562144      2.610684      2.167127
  H      -4.392641      0.873154      3.551886
  H      -4.385266     -0.662699      5.160704
  H      -6.353019     -3.603049      5.110938
  H      -7.728860     -2.339226      6.276635
  H     -10.164403     -0.945704      3.645535
  H      -8.501353     -2.623273      0.776209
  H      -7.092851     -3.736917     -0.409572
  H       0.040346     -6.120107      6.763580
  H       0.936816     -5.754887     10.278109
  H      -2.347421     -4.099899     11.378662
  H      -3.654062     -4.266119      9.524018
  H      -5.244517     -4.901319      7.804611
  N      -1.450778     -3.217852      4.706670
  H      -1.350275     -3.037107      5.711267
  H      -1.416930     -2.306879      4.238966
  H      -0.597084     -3.710322      4.426470
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.219053597510
  N      -2.944772     -3.351563      2.424071
  C      -2.347913     -4.153203      1.351514
  C      -1.802775     -5.444882      1.918734
  N      -2.816066     -6.088270      2.803772
  C      -3.966101     -6.606142      1.978634
  C      -5.280166     -6.239738      2.636754
  N      -5.205463     -4.882747      3.177391
  Mo     -3.485293     -4.413293      4.166735
  N      -2.243903     -5.666922      5.395630
  C      -1.392057     -6.642014      4.719790
  C      -2.207666     -7.204099      3.577406
  H      -1.133463     -7.457519      5.411847
  H      -0.439910     -6.202171      4.370905
  H      -3.032251     -7.804080      3.984767
  H      -1.608014     -7.839198      2.905851
  H      -6.096064     -6.335844      1.907493
  H      -5.509615     -6.924515      3.474044
  H      -3.923706     -6.144022      0.990864
  H      -3.860771     -7.693957      1.862332
  H      -1.518417     -3.601941      0.880182
  H      -3.095590     -4.354664      0.568656
  H      -0.898157     -5.263137      2.514466
  H      -1.532999     -6.133864      1.101250
  C      -3.314788     -2.091840      2.128856
  C      -3.223998     -1.591523      0.792610
  C      -3.519382     -0.291953      0.445831
  C      -3.461583      0.039581     -1.020948
  O      -2.953256     -0.718406     -1.829697
  C      -3.937620      0.647784      1.447287
  C      -4.180228      2.083251      1.217133
  O      -3.932157      2.698400      0.191726
  C      -4.088711      0.182570      2.738541
  C      -3.820663     -1.157181      3.123253
  C      -4.109060     -1.470405      4.465981
  O      -4.077395     -2.620686      5.020121
  C      -6.270376     -4.010343      3.018363
  C      -6.778137     -3.357008      4.161542
  C      -7.840267     -2.456477      4.118190
  C      -8.167043     -1.808873      5.415941
  O      -8.831211     -0.799414      5.565185
  C      -8.497488     -2.195158      2.887773
  C      -9.691862     -1.319012      2.738178
  O     -10.153082     -1.030687      1.643344
  C      -8.010781     -2.841424      1.753137
  C      -6.909231     -3.708638      1.766862
  C      -6.421955     -4.079210      0.428833
  O      -5.378997     -4.662917      0.159729
  C      -2.040232     -5.430879      6.707932
  C      -0.806060     -5.734831      7.350462
  C      -0.562925     -5.409556      8.671841
  C       0.794232     -5.772724      9.211106
  O       1.743473     -5.971828      8.472867
  C      -1.588370     -4.818681      9.475820
  C      -1.394518     -4.361477     10.862678
  O      -0.317476     -4.245891     11.427315
  C      -2.838130     -4.627104      8.902376
  C      -3.087476     -4.897907      7.544275
  C      -4.426825     -4.901315      7.061847
  O      -4.754960     -5.045126      5.855704
  H      -2.943450     -2.256404     -0.022258
  H      -3.951691      0.982340     -1.329738
  H      -4.607941      2.607085      2.107962
  H      -4.436901      0.875301      3.509941
  H      -4.433214     -0.646295      5.119823
  H      -6.334958     -3.598215      5.126127
  H      -7.690013     -2.314580      6.293124
  H     -10.156079     -0.952507      3.674715
  H      -8.502852     -2.626369      0.800626
  H      -7.109972     -3.761044     -0.389242
  H       0.010316     -6.190230      6.789904
  H       0.873540     -5.879669     10.310065
  H      -2.346221     -4.088871     11.382176
  H      -3.655107     -4.242254      9.519471
  H      -5.242783     -4.853903      7.804719
  N      -1.427239     -3.204456      4.723511
  H      -1.339408     -3.025054      5.728860
  H      -1.396109     -2.294933      4.254114
  H      -0.574253     -3.698827      4.447028
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.219830029957
  N      -2.944502     -3.347771      2.427305
  C      -2.355268     -4.145435      1.346513
  C      -1.806342     -5.434677      1.911272
  N      -2.818350     -6.076884      2.798421
  C      -3.971817     -6.592624      1.983160
  C      -5.276069     -6.236653      2.664645
  N      -5.199009     -4.880924      3.204865
  Mo     -3.474101     -4.404483      4.171431
  N      -2.255103     -5.670619      5.398683
  C      -1.383395     -6.613643      4.704732
  C      -2.198280     -7.188427      3.568676
  H      -1.089148     -7.430977      5.380201
  H      -0.450239     -6.141203      4.348850
  H      -3.012486     -7.799111      3.980441
  H      -1.591140     -7.817821      2.898153
  H      -6.105255     -6.339706      1.951092
  H      -5.486037     -6.924131      3.505290
  H      -3.945612     -6.121153      0.999348
  H      -3.864152     -7.679000      1.853709
  H      -1.530857     -3.594907      0.865598
  H      -3.110465     -4.344908      0.570575
  H      -0.904618     -5.243189      2.507776
  H      -1.527625     -6.125939      1.098689
  C      -3.315834     -2.087227      2.124144
  C      -3.221286     -1.592892      0.786368
  C      -3.519466     -0.295754      0.431269
  C      -3.462682      0.025410     -1.036082
  O      -2.894832     -0.701499     -1.833751
  C      -3.948027      0.647243      1.424771
  C      -4.186482      2.081055      1.182636
  O      -3.924878      2.689368      0.156609
  C      -4.107298      0.186490      2.716534
  C      -3.832517     -1.149508      3.107559
  C      -4.130613     -1.461334      4.449613
  O      -4.088755     -2.606288      5.009257
  C      -6.267097     -4.010790      3.042407
  C      -6.789313     -3.358054      4.179965
  C      -7.854676     -2.462617      4.127054
  C      -8.191796     -1.808440      5.418400
  O      -8.871930     -0.808665      5.560751
  C      -8.504275     -2.207422      2.890737
  C      -9.703585     -1.340703      2.730168
  O     -10.156156     -1.049606      1.632431
  C      -8.005480     -2.852998      1.761469
  C      -6.900220     -3.714832      1.785620
  C      -6.397986     -4.086058      0.453274
  O      -5.331312     -4.630025      0.194687
  C      -2.043786     -5.441294      6.711656
  C      -0.818304     -5.773519      7.358107
  C      -0.569427     -5.450959      8.679310
  C       0.772440     -5.852228      9.224262
  O       1.729558     -6.051192      8.496165
  C      -1.580866     -4.832776      9.480464
  C      -1.368371     -4.368420     10.861199
  O      -0.285420     -4.276741     11.419113
  C      -2.824996     -4.615558      8.905258
  C      -3.078907     -4.883459      7.547383
  C      -4.418703     -4.867312      7.068830
  O      -4.758523     -5.010583      5.865849
  H      -2.936324     -2.259971     -0.024937
  H      -3.946545      0.971016     -1.347827
  H      -4.634769      2.609108      2.061076
  H      -4.464741      0.879737      3.483361
  H      -4.474581     -0.635275      5.091716
  H      -6.354769     -3.597123      5.148411
  H      -7.724431     -2.312751      6.302002
  H     -10.176114     -0.976003      3.663577
  H      -8.491670     -2.642536      0.804740
  H      -7.055910     -3.728255     -0.373460
  H      -0.010706     -6.248898      6.801815
  H       0.835209     -5.982013     10.322387
  H      -2.310324     -4.072205     11.385909
  H      -3.634506     -4.210160      9.519234
  H      -5.228404     -4.799248      7.817290
  N      -1.412576     -3.201490      4.732507
  H      -1.333368     -3.022249      5.738295
  H      -1.386220     -2.293673      4.260467
  H      -0.561581     -3.698198      4.456532
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.220372104402
  N      -2.937362     -3.343486      2.424936
  C      -2.351268     -4.141985      1.340118
  C      -1.808393     -5.435367      1.901999
  N      -2.823145     -6.072844      2.790227
  C      -3.977439     -6.586934      1.979030
  C      -5.276444     -6.235210      2.672843
  N      -5.196603     -4.877906      3.210275
  Mo     -3.469304     -4.398242      4.165439
  N      -2.268358     -5.669705      5.395444
  C      -1.391725     -6.606354      4.698308
  C      -2.204891     -7.184023      3.563763
  H      -1.084793     -7.424018      5.367508
  H      -0.465120     -6.123703      4.339153
  H      -3.020018     -7.792209      3.977353
  H      -1.596525     -7.816794      2.897500
  H      -6.114605     -6.343882      1.970640
  H      -5.472534     -6.921995      3.517395
  H      -3.959514     -6.109210      0.998142
  H      -3.869274     -7.672502      1.842054
  H      -1.525124     -3.595291      0.858365
  H      -3.109770     -4.335552      0.565425
  H      -0.907711     -5.243591      2.499640
  H      -1.528557     -6.128429      1.091658
  C      -3.299713     -2.079220      2.118495
  C      -3.186909     -1.582335      0.783098
  C      -3.469290     -0.280940      0.428349
  C      -3.389400      0.046160     -1.035888
  O      -2.824488     -0.685863     -1.831544
  C      -3.903843      0.662403      1.418294
  C      -4.121168      2.098877      1.174514
  O      -3.825100      2.705495      0.156495
  C      -4.084123      0.199686      2.706588
  C      -3.821278     -1.138516      3.096872
  C      -4.139754     -1.453394      4.433939
  O      -4.101793     -2.600500      4.989210
  C      -6.272421     -4.013798      3.051357
  C      -6.802852     -3.372442      4.191355
  C      -7.881283     -2.492306      4.144728
  C      -8.224341     -1.848192      5.439295
  O      -8.914772     -0.855907      5.587204
  C      -8.537960     -2.242107      2.911220
  C      -9.752050     -1.394951      2.756943
  O     -10.212725     -1.107592      1.661288
  C      -8.032501     -2.877231      1.778989
  C      -6.914609     -3.722976      1.797355
  C      -6.415443     -4.084011      0.460880
  O      -5.345345     -4.617333      0.193201
  C      -2.050131     -5.437082      6.707494
  C      -0.826312     -5.775676      7.353560
  C      -0.574900     -5.452557      8.674359
  C       0.760736     -5.867915      9.222224
  O       1.723831     -6.056575      8.498926
  C      -1.580237     -4.823706      9.474767
  C      -1.356294     -4.354219     10.851510
  O      -0.267598     -4.267769     11.399825
  C      -2.822975     -4.597649      8.900457
  C      -3.079827     -4.868177      7.543741
  C      -4.419738     -4.838732      7.066149
  O      -4.762172     -4.983136      5.864508
  H      -2.896000     -2.247196     -0.027749
  H      -3.917893      0.963773     -1.359777
  H      -4.581499      2.631418      2.044057
  H      -4.446171      0.893167      3.471271
  H      -4.499767     -0.629797      5.070301
  H      -6.364398     -3.609456      5.158238
  H      -7.739732     -2.343994      6.318695
  H     -10.232668     -1.048342      3.693220
  H      -8.525155     -2.672012      0.824280
  H      -7.085768     -3.736606     -0.360465
  H      -0.021388     -6.258115      6.799459
  H       0.810212     -6.030953     10.316887
  H      -2.291566     -4.045283     11.380793
  H      -3.628563     -4.181689      9.512888
  H      -5.227291     -4.757726      7.815897
  N      -1.416678     -3.198420      4.735051
  H      -1.347565     -3.014867      5.740704
  H      -1.391364     -2.292956      4.258687
  H      -0.563495     -3.695084      4.466598
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.220585356175
  N      -2.923782     -3.337405      2.425242
  C      -2.338871     -4.138995      1.337774
  C      -1.807726     -5.440141      1.895699
  N      -2.828777     -6.069654      2.782829
  C      -3.983167     -6.577488      1.971098
  C      -5.278655     -6.227382      2.673718
  N      -5.193333     -4.868468      3.211278
  Mo     -3.463726     -4.390375      4.158816
  N      -2.285306     -5.668838      5.392129
  C      -1.411945     -6.612342      4.698082
  C      -2.222558     -7.184889      3.561862
  H      -1.103529     -7.431328      5.364698
  H      -0.485284     -6.129941      4.337887
  H      -3.046305     -7.782282      3.974458
  H      -1.616811     -7.826250      2.901604
  H      -6.124843     -6.337497      1.981369
  H      -5.463788     -6.914197      3.520598
  H      -3.969347     -6.090316      0.994770
  H      -3.877086     -7.662117      1.824276
  H      -1.507183     -3.598261      0.859803
  H      -3.099147     -4.323186      0.562133
  H      -0.907472     -5.253292      2.495683
  H      -1.530586     -6.134759      1.086351
  C      -3.276203     -2.070335      2.114512
  C      -3.149468     -1.574492      0.780420
  C      -3.418604     -0.270261      0.424671
  C      -3.329441      0.056211     -1.038296
  O      -2.713562     -0.648261     -1.821660
  C      -3.853015      0.676192      1.410626
  C      -4.047710      2.114246      1.160915
  O      -3.716511      2.712292      0.147968
  C      -4.052172      0.215096      2.696924
  C      -3.803003     -1.125307      3.087804
  C      -4.144430     -1.443181      4.418844
  O      -4.112827     -2.595534      4.965606
  C      -6.278293     -4.011101      3.056313
  C      -6.817917     -3.386466      4.200328
  C      -7.914948     -2.528291      4.163456
  C      -8.268157     -1.903634      5.464566
  O      -8.980253     -0.927696      5.622512
  C      -8.580527     -2.282651      2.934337
  C      -9.814431     -1.462275      2.790179
  O     -10.279469     -1.170770      1.697029
  C      -8.063078     -2.897878      1.796271
  C      -6.926989     -3.719716      1.805604
  C      -6.425152     -4.052108      0.462147
  O      -5.366370     -4.603143      0.183150
  C      -2.056927     -5.429819      6.702343
  C      -0.831742     -5.770124      7.343678
  C      -0.576380     -5.447101      8.663973
  C       0.756226     -5.871180      9.212079
  O       1.728447     -6.028935      8.493124
  C      -1.575512     -4.811929      9.466414
  C      -1.336090     -4.340337     10.839352
  O      -0.238522     -4.260356     11.372124
  C      -2.819017     -4.578917      8.896522
  C      -3.080902     -4.852579      7.541569
  C      -4.421572     -4.806430      7.065539
  O      -4.764633     -4.950114      5.864794
  H      -2.857569     -2.238524     -0.030624
  H      -3.860011      0.970866     -1.368101
  H      -4.519662      2.656121      2.018307
  H      -4.417206      0.910620      3.458598
  H      -4.521050     -0.624274      5.051043
  H      -6.372708     -3.620541      5.164879
  H      -7.768322     -2.394878      6.338187
  H     -10.302605     -1.136969      3.730228
  H      -8.561292     -2.694772      0.843830
  H      -7.136689     -3.768920     -0.349235
  H      -0.028871     -6.256188      6.789497
  H       0.796122     -6.068083     10.301884
  H      -2.262207     -4.022601     11.379000
  H      -3.619976     -4.154219      9.509476
  H      -5.227273     -4.711626      7.815969
  N      -1.429114     -3.197583      4.744121
  H      -1.371969     -3.011189      5.750023
  H      -1.403986     -2.293171      4.265695
  H      -0.571229     -3.691345      4.485334
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.221111318442
  N      -2.928058     -3.333766      2.429449
  C      -2.339459     -4.134738      1.342434
  C      -1.811674     -5.439042      1.897282
  N      -2.834405     -6.068682      2.781834
  C      -3.989018     -6.573537      1.968329
  C      -5.283574     -6.230710      2.676678
  N      -5.199244     -4.871390      3.215501
  Mo     -3.468204     -4.389551      4.160285
  N      -2.292555     -5.670403      5.391868
  C      -1.424173     -6.620192      4.699290
  C      -2.234495     -7.187180      3.561163
  H      -1.119739     -7.439968      5.366766
  H      -0.494843     -6.141785      4.339604
  H      -3.063449     -7.779076      3.971674
  H      -1.631682     -7.831691      2.901432
  H      -6.132918     -6.341370      1.988186
  H      -5.462169     -6.919580      3.523340
  H      -3.978658     -6.077684      0.996192
  H      -3.880623     -7.656723      1.812719
  H      -1.504699     -3.593932      0.870143
  H      -3.097650     -4.315010      0.564166
  H      -0.911144     -5.256187      2.498776
  H      -1.536536     -6.131854      1.085828
  C      -3.273863     -2.064666      2.120383
  C      -3.135229     -1.564082      0.789061
  C      -3.393472     -0.256248      0.438011
  C      -3.288712      0.078724     -1.021957
  O      -2.662484     -0.620513     -1.801807
  C      -3.830802      0.687732      1.424535
  C      -4.010075      2.127923      1.177491
  O      -3.658633      2.723767      0.169785
  C      -4.044601      0.222371      2.706904
  C      -3.805105     -1.121065      3.093687
  C      -4.160855     -1.443870      4.419601
  O      -4.132264     -2.599399      4.960629
  C      -6.288958     -4.019728      3.056784
  C      -6.821366     -3.377784      4.193845
  C      -7.922214     -2.523931      4.150358
  C      -8.269689     -1.880917      5.444101
  O      -8.988021     -0.907698      5.591059
  C      -8.596388     -2.299618      2.922030
  C      -9.834415     -1.485924      2.773323
  O     -10.306496     -1.213232      1.678297
  C      -8.082655     -2.929504      1.790076
  C      -6.944706     -3.749005      1.806090
  C      -6.455037     -4.109985      0.465369
  O      -5.388570     -4.646256      0.186391
  C      -2.056138     -5.428301      6.700340
  C      -0.826056     -5.764746      7.333710
  C      -0.565012     -5.442379      8.653054
  C       0.772266     -5.861737      9.194262
  O       1.744796     -5.999487      8.471642
  C      -1.561127     -4.810806      9.461303
  C      -1.310620     -4.340636     10.832462
  O      -0.206861     -4.261713     11.353041
  C      -2.808458     -4.579095      8.898757
  C      -3.076634     -4.853065      7.545155
  C      -4.419664     -4.803293      7.074445
  O      -4.766107     -4.944775      5.874793
  H      -2.840268     -2.224957     -0.023544
  H      -3.846056      0.974482     -1.359437
  H      -4.492975      2.671959      2.027210
  H      -4.412256      0.916474      3.468632
  H      -4.545025     -0.629167      5.052452
  H      -6.365775     -3.590920      5.158718
  H      -7.763889     -2.357239      6.322459
  H     -10.321009     -1.152108      3.711190
  H      -8.587277     -2.743249      0.837512
  H      -7.156481     -3.808937     -0.348353
  H      -0.024369     -6.247488      6.774728
  H       0.812419     -6.085926     10.278902
  H      -2.231096     -4.025714     11.382889
  H      -3.606812     -4.155689      9.516047
  H      -5.222572     -4.706060      7.827701
  N      -1.448424     -3.191600      4.756188
  H      -1.398508     -3.002354      5.762059
  H      -1.425262     -2.287952      4.276059
  H      -0.585175     -3.680117      4.504648
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.221424989755
  N      -2.933078     -3.330811      2.425734
  C      -2.344737     -4.138259      1.343380
  C      -1.822728     -5.443379      1.901387
  N      -2.848930     -6.067752      2.783420
  C      -4.004624     -6.563929      1.966399
  C      -5.296232     -6.227636      2.681305
  N      -5.213977     -4.867014      3.220987
  Mo     -3.476460     -4.381130      4.160089
  N      -2.308463     -5.670296      5.392363
  C      -1.449376     -6.631758      4.703130
  C      -2.262427     -7.191291      3.564628
  H      -1.154376     -7.451206      5.375271
  H      -0.514366     -6.163559      4.343245
  H      -3.100459     -7.771893      3.973305
  H      -1.667117     -7.843292      2.905620
  H      -6.149316     -6.339956      1.998501
  H      -5.466757     -6.917647      3.528675
  H      -3.996604     -6.055194      1.001008
  H      -3.895462     -7.645181      1.798409
  H      -1.505122     -3.601679      0.874964
  H      -3.101334     -4.316051      0.562678
  H      -0.921564     -5.265705      2.504287
  H      -1.552055     -6.137280      1.089204
  C      -3.260141     -2.057731      2.115445
  C      -3.097780     -1.554804      0.786981
  C      -3.330497     -0.241145      0.439444
  C      -3.197864      0.102713     -1.016391
  O      -2.538968     -0.580311     -1.783163
  C      -3.768264      0.704150      1.423429
  C      -3.913754      2.147203      1.174648
  O      -3.520252      2.732398      0.176030
  C      -4.008370      0.237902      2.700520
  C      -3.791785     -1.110248      3.085477
  C      -4.170079     -1.432699      4.404433
  O      -4.154839     -2.589607      4.943519
  C      -6.313802     -4.027616      3.063949
  C      -6.859581     -3.398573      4.201415
  C      -7.978230     -2.567456      4.157005
  C      -8.345243     -1.940173      5.453193
  O      -9.079983     -0.979365      5.600678
  C      -8.652582     -2.351578      2.927453
  C      -9.907028     -1.563219      2.777785
  O     -10.375005     -1.288862      1.681493
  C      -8.119920     -2.963171      1.794211
  C      -6.966144     -3.760672      1.811683
  C      -6.458016     -4.095357      0.470882
  O      -5.365609     -4.576808      0.192735
  C      -2.058732     -5.422356      6.697495
  C      -0.822559     -5.759182      7.318574
  C      -0.549084     -5.434993      8.634784
  C       0.793964     -5.852938      9.164418
  O       1.769843     -5.946398      8.439622
  C      -1.535864     -4.800840      9.450992
  C      -1.263201     -4.330725     10.817339
  O      -0.148607     -4.255447     11.315513
  C      -2.788187     -4.565485      8.900501
  C      -3.069042     -4.841079      7.549823
  C      -4.416183     -4.780596      7.089809
  O      -4.771825     -4.919070      5.893242
  H      -2.800390     -2.215800     -0.024722
  H      -3.777876      0.978779     -1.367417
  H      -4.401832      2.703881      2.012678
  H      -4.376335      0.934510      3.459705
  H      -4.560323     -0.619000      5.034663
  H      -6.404519     -3.607147      5.167358
  H      -7.822716     -2.401171      6.329701
  H     -10.405305     -1.244949      3.714771
  H      -8.621080     -2.778749      0.839550
  H      -7.152330     -3.784602     -0.345199
  H      -0.027061     -6.243460      6.752174
  H       0.839511     -6.100965     10.243774
  H      -2.171288     -4.010495     11.384257
  H      -3.579297     -4.138352      9.524398
  H      -5.212597     -4.675173      7.848961
  N      -1.473811     -3.179541      4.771661
  H      -1.434364     -2.983481      5.776799
  H      -1.449699     -2.278408      4.286641
  H      -0.603915     -3.663398      4.533294
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.221503431964
  N      -2.931027     -3.323976      2.423373
  C      -2.335507     -4.137385      1.350389
  C      -1.824526     -5.443621      1.914453
  N      -2.860776     -6.061911      2.786575
  C      -4.015911     -6.543977      1.960059
  C      -5.306175     -6.215668      2.678706
  N      -5.227326     -4.855586      3.224087
  Mo     -3.483164     -4.367464      4.160906
  N      -2.325269     -5.669015      5.393899
  C      -1.476963     -6.644018      4.709198
  C      -2.293659     -7.193263      3.568925
  H      -1.196996     -7.463374      5.387834
  H      -0.533772     -6.190203      4.351200
  H      -3.142879     -7.760617      3.973449
  H      -1.707249     -7.853403      2.910167
  H      -6.160896     -6.326649      1.998165
  H      -5.472278     -6.909342      3.523877
  H      -4.006192     -6.018355      1.003894
  H      -3.906608     -7.622495      1.775497
  H      -1.487155     -3.605083      0.892850
  H      -3.084127     -4.311581      0.561501
  H      -0.926391     -5.273673      2.524583
  H      -1.554583     -6.137555      1.101646
  C      -3.240019     -2.048524      2.109054
  C      -3.051795     -1.546550      0.782899
  C      -3.264150     -0.229682      0.435373
  C      -3.103962      0.118892     -1.016503
  O      -2.399701     -0.539417     -1.763514
  C      -3.708037      0.717721      1.413345
  C      -3.822499      2.161254      1.156520
  O      -3.403907      2.726995      0.156693
  C      -3.976113      0.253684      2.685177
  C      -3.779140     -1.097527      3.071718
  C      -4.182535     -1.418255      4.382523
  O      -4.180787     -2.575362      4.921931
  C      -6.337220     -4.029174      3.071723
  C      -6.891650     -3.412183      4.211112
  C      -8.027609     -2.604105      4.168017
  C      -8.408266     -1.987997      5.465859
  O      -9.192663     -1.068212      5.617941
  C      -8.706290     -2.399026      2.939116
  C      -9.976779     -1.636127      2.791623
  O     -10.452490     -1.374208      1.695848
  C      -8.159254     -2.993045      1.803411
  C      -6.989765     -3.767609      1.819735
  C      -6.466339     -4.077840      0.478886
  O      -5.357134     -4.519789      0.202696
  C      -2.062292     -5.416089      6.696260
  C      -0.820012     -5.754535      7.304350
  C      -0.532548     -5.427994      8.616920
  C       0.818157     -5.841130      9.132051
  O       1.783361     -5.932100      8.393432
  C      -1.509141     -4.791095      9.441484
  C      -1.212157     -4.321776     10.802309
  O      -0.087255     -4.259326     11.279167
  C      -2.766463     -4.551297      8.903833
  C      -3.060837     -4.827469      7.556194
  C      -4.412104     -4.754897      7.107646
  O      -4.777376     -4.887853      5.914422
  H      -2.748679     -2.209677     -0.024863
  H      -3.706109      0.972837     -1.385147
  H      -4.334483      2.731956      1.969855
  H      -4.349315      0.953265      3.438849
  H      -4.581108     -0.605367      5.008408
  H      -6.432616     -3.614002      5.176586
  H      -7.901711     -2.460225      6.345441
  H     -10.489162     -1.343045      3.729064
  H      -8.660553     -2.811947      0.848323
  H      -7.162635     -3.774951     -0.338323
  H      -0.031934     -6.240129      6.729146
  H       0.861372     -6.156866     10.193796
  H      -2.106696     -4.002257     11.389850
  H      -3.549475     -4.120216      9.534908
  H      -5.201471     -4.642891      7.873270
  N      -1.503617     -3.163382      4.797074
  H      -1.476734     -2.962942      5.801878
  H      -1.477043     -2.263207      4.310032
  H      -0.625831     -3.640653      4.573379
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.221883420451
  N      -2.924858     -3.319906      2.425069
  C      -2.314280     -4.130338      1.358704
  C      -1.813489     -5.439175      1.924883
  N      -2.861662     -6.056915      2.783266
  C      -4.013628     -6.528821      1.946523
  C      -5.305408     -6.208833      2.665433
  N      -5.230232     -4.852151      3.220262
  Mo     -3.485497     -4.363777      4.159460
  N      -2.333672     -5.672870      5.391395
  C      -1.488143     -6.651114      4.707639
  C      -2.305683     -7.194126      3.564207
  H      -1.216158     -7.472179      5.387350
  H      -0.541226     -6.202875      4.353229
  H      -3.159519     -7.757620      3.964242
  H      -1.721269     -7.855957      2.905271
  H      -6.159221     -6.316652      1.982601
  H      -5.471792     -6.908544      3.505526
  H      -4.000766     -5.991317      0.997034
  H      -3.903304     -7.605012      1.749121
  H      -1.458604     -3.597412      0.915606
  H      -3.051108     -4.300201      0.558738
  H      -0.922167     -5.274080      2.545813
  H      -1.536239     -6.130360      1.111901
  C      -3.231207     -2.044772      2.107890
  C      -3.029559     -1.543046      0.783536
  C      -3.243293     -0.227468      0.433492
  C      -3.071453      0.120599     -1.016610
  O      -2.332787     -0.515097     -1.749475
  C      -3.701235      0.718585      1.406129
  C      -3.812988      2.160557      1.142259
  O      -3.373921      2.721061      0.148177
  C      -3.982519      0.254781      2.674910
  C      -3.785764     -1.096075      3.063563
  C      -4.203518     -1.419309      4.368877
  O      -4.203122     -2.576612      4.908274
  C      -6.343842     -4.030254      3.073584
  C      -6.889948     -3.408763      4.214332
  C      -8.029395     -2.605138      4.175595
  C      -8.402575     -1.982223      5.472470
  O      -9.177310     -1.054279      5.623684
  C      -8.719236     -2.410555      2.950989
  C      -9.995141     -1.655561      2.809423
  O     -10.477248     -1.394965      1.716218
  C      -8.179147     -3.008143      1.813815
  C      -7.006546     -3.777810      1.825500
  C      -6.491988     -4.098466      0.483669
  O      -5.387958     -4.551394      0.204834
  C      -2.067368     -5.420264      6.694253
  C      -0.823532     -5.759991      7.298851
  C      -0.532083     -5.433602      8.610722
  C       0.820227     -5.845933      9.121705
  O       1.794598     -5.891268      8.391123
  C      -1.505957     -4.796763      9.437658
  C      -1.200139     -4.329424     10.796807
  O      -0.071353     -4.268974     11.264837
  C      -2.764465     -4.555295      8.903772
  C      -3.062206     -4.829861      7.556595
  C      -4.414368     -4.753544      7.111013
  O      -4.781936     -4.881655      5.918618
  H      -2.716961     -2.206463     -0.020120
  H      -3.685676      0.961880     -1.395163
  H      -4.330239      2.737225      1.947803
  H      -4.366885      0.953162      3.424024
  H      -4.612781     -0.608867      4.991048
  H      -6.419560     -3.600806      5.176623
  H      -7.869067     -2.430904      6.348387
  H     -10.498742     -1.355418      3.749358
  H      -8.689987     -2.835894      0.862133
  H      -7.196214     -3.808872     -0.331598
  H      -0.037886     -6.245328      6.720498
  H       0.868776     -6.157298     10.184730
  H      -2.088961     -4.006065     11.390634
  H      -3.545212     -4.123595      9.537141
  H      -5.201757     -4.642714      7.878918
  N      -1.523247     -3.157679      4.815783
  H      -1.506389     -2.956383      5.820684
  H      -1.494061     -2.257185      4.329224
  H      -0.640945     -3.631199      4.601538
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.221990235934
  N      -2.921052     -3.320888      2.423665
  C      -2.300710     -4.131143      1.363349
  C      -1.808665     -5.440656      1.934697
  N      -2.865621     -6.055011      2.784994
  C      -4.015132     -6.518791      1.941448
  C      -5.308661     -6.202334      2.658432
  N      -5.237195     -4.848384      3.220447
  Mo     -3.490041     -4.360289      4.158903
  N      -2.338690     -5.673531      5.390102
  C      -1.497842     -6.657653      4.708981
  C      -2.317954     -7.196326      3.565483
  H      -1.234721     -7.479597      5.391131
  H      -0.547136     -6.217506      4.356267
  H      -3.174051     -7.756679      3.964649
  H      -1.736091     -7.860487      2.906434
  H      -6.159822     -6.308383      1.972026
  H      -5.478197     -6.905998      3.494586
  H      -3.998617     -5.974652      0.995881
  H      -3.905282     -7.593745      1.736642
  H      -1.439434     -3.599827      0.929142
  H      -3.028507     -4.298974      0.554575
  H      -0.922529     -5.277254      2.562579
  H      -1.525653     -6.132257      1.123867
  C      -3.223768     -2.045496      2.102134
  C      -3.007363     -1.544579      0.779374
  C      -3.220452     -0.229983      0.425625
  C      -3.033445      0.117588     -1.022410
  O      -2.271885     -0.504869     -1.743042
  C      -3.691355      0.716005      1.392596
  C      -3.802359      2.156495      1.121811
  O      -3.344614      2.714114      0.134448
  C      -3.983735      0.253716      2.659017
  C      -3.788123     -1.096419      3.050976
  C      -4.214527     -1.418330      4.353295
  O      -4.216834     -2.574343      4.895810
  C      -6.353024     -4.028901      3.079240
  C      -6.906873     -3.422390      4.224798
  C      -8.051191     -2.625926      4.189968
  C      -8.433867     -2.018778      5.491431
  O      -9.207387     -1.090927      5.648875
  C      -8.738190     -2.423494      2.964802
  C     -10.019102     -1.676617      2.826193
  O     -10.497474     -1.403407      1.734395
  C      -8.190303     -3.004788      1.823091
  C      -7.012338     -3.765843      1.830962
  C      -6.483093     -4.060055      0.488916
  O      -5.373312     -4.500870      0.213587
  C      -2.068456     -5.419005      6.692499
  C      -0.823599     -5.760886      7.294156
  C      -0.526713     -5.432028      8.604358
  C       0.827218     -5.843569      9.110474
  O       1.798996     -5.888774      8.376459
  C      -1.497038     -4.791917      9.432920
  C      -1.184687     -4.324080     10.790314
  O      -0.053361     -4.260410     11.251777
  C      -2.756653     -4.549433      8.902689
  C      -3.059090     -4.825429      7.556873
  C      -4.412739     -4.749126      7.115717
  O      -4.784536     -4.875064      5.924765
  H      -2.684032     -2.209484     -0.018569
  H      -3.654529      0.949774     -1.410315
  H      -4.315038      2.739010      1.925997
  H      -4.376169      0.952275      3.403780
  H      -4.629301     -0.607151      4.970886
  H      -6.439701     -3.623061      5.186671
  H      -7.888272     -2.462359      6.362617
  H     -10.525244     -1.385277      3.767605
  H      -8.698327     -2.824482      0.871364
  H      -7.187514     -3.775091     -0.327932
  H      -0.041774     -6.249074      6.713132
  H       0.876726     -6.165987     10.170292
  H      -2.068955     -3.989077     11.384548
  H      -3.534610     -4.115688      9.538096
  H      -5.197262     -4.640032      7.886963
  N      -1.540358     -3.152531      4.826042
  H      -1.530552     -2.946464      5.830140
  H      -1.505946     -2.253694      4.336457
  H      -0.656268     -3.626980      4.621063
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.221988364624
  N      -2.909808     -3.322985      2.419937
  C      -2.269871     -4.133648      1.372669
  C      -1.798751     -5.445303      1.954728
  N      -2.875012     -6.050180      2.787955
  C      -4.019522     -6.494819      1.929884
  C      -5.316610     -6.184512      2.642112
  N      -5.251682     -4.837320      3.220698
  Mo     -3.498694     -4.351494      4.157125
  N      -2.349386     -5.675209      5.386782
  C      -1.520872     -6.673771      4.711543
  C      -2.347037     -7.201106      3.567234
  H      -1.278808     -7.498284      5.398489
  H      -0.561054     -6.252962      4.363096
  H      -3.208976     -7.753461      3.964154
  H      -1.771609     -7.870988      2.907910
  H      -6.161662     -6.285065      1.947362
  H      -5.494516     -6.897249      3.468806
  H      -3.994222     -5.936630      0.992884
  H      -3.912187     -7.567092      1.709086
  H      -1.396148     -3.607147      0.957619
  H      -2.978155     -4.295971      0.545243
  H      -0.923392     -5.286484      2.597192
  H      -1.504595     -6.138933      1.149268
  C      -3.203783     -2.046850      2.088950
  C      -2.953742     -1.547512      0.770597
  C      -3.164232     -0.234947      0.408577
  C      -2.940228      0.112174     -1.033712
  O      -2.142330     -0.493284     -1.728975
  C      -3.664051      0.710982      1.362094
  C      -3.771753      2.148550      1.077328
  O      -3.308613      2.694798      0.085875
  C      -3.982180      0.251922      2.622604
  C      -3.789388     -1.096537      3.022200
  C      -4.235602     -1.414916      4.317755
  O      -4.244246     -2.567790      4.867681
  C      -6.371352     -4.021867      3.092076
  C      -6.941521     -3.449610      4.248153
  C      -8.095162     -2.667227      4.222512
  C      -8.496398     -2.094755      5.533847
  O      -9.291647     -1.188816      5.709147
  C      -8.775567     -2.444640      2.996709
  C     -10.065441     -1.712385      2.865225
  O     -10.544791     -1.426132      1.777107
  C      -8.211836     -2.989603      1.845134
  C      -7.023548     -3.733556      1.844260
  C      -6.465163     -3.970966      0.503065
  O      -5.344945     -4.389272      0.235038
  C      -2.070606     -5.417180      6.687954
  C      -0.824425     -5.766270      7.283615
  C      -0.515560     -5.432858      8.590125
  C       0.839826     -5.847581      9.087296
  O       1.816309     -5.856744      8.358171
  C      -1.476814     -4.783068      9.421726
  C      -1.149421     -4.313858     10.774889
  O      -0.015405     -4.271868     11.232308
  C      -2.738289     -4.536069      8.899382
  C      -3.051267     -4.814708      7.556517
  C      -4.408044     -4.736593      7.124979
  O      -4.789360     -4.858274      5.937321
  H      -2.605653     -2.215460     -0.013871
  H      -3.581760      0.916881     -1.446637
  H      -4.310776      2.737643      1.859107
  H      -4.392380      0.951025      3.357283
  H      -4.662787     -0.601647      4.924177
  H      -6.481211     -3.670961      5.208447
  H      -7.954034     -2.554336      6.399082
  H     -10.584133     -1.454191      3.809673
  H      -8.713733     -2.789865      0.893930
  H      -7.168896     -3.692999     -0.317044
  H      -0.051883     -6.262782      6.697356
  H       0.898509     -6.152058     10.152289
  H      -2.025922     -3.975792     11.379043
  H      -3.509373     -4.096172      9.539020
  H      -5.186086     -4.630341      7.903539
  N      -1.574849     -3.141945      4.847470
  H      -1.579655     -2.926664      5.849848
  H      -1.528127     -2.246335      4.352398
  H      -0.688110     -3.619643      4.661596
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.222173037390
  N      -2.908916     -3.320749      2.422302
  C      -2.268292     -4.130327      1.374096
  C      -1.797532     -5.443155      1.954042
  N      -2.873758     -6.047938      2.787076
  C      -4.018402     -6.492118      1.928891
  C      -5.314923     -6.184693      2.642663
  N      -5.249631     -4.838755      3.223402
  Mo     -3.497104     -4.350734      4.158366
  N      -2.348154     -5.674482      5.387849
  C      -1.521131     -6.673871      4.711976
  C      -2.346878     -7.199463      3.566073
  H      -1.279050     -7.499638      5.397456
  H      -0.560709     -6.252874      4.364131
  H      -3.210268     -7.750730      3.961760
  H      -1.771716     -7.869669      2.906988
  H      -6.160772     -6.283944      1.948450
  H      -5.491495     -6.899589      3.467786
  H      -3.994498     -5.931776      0.992961
  H      -3.910735     -7.563796      1.705482
  H      -1.394367     -3.603386      0.960162
  H      -2.976663     -4.291123      0.546618
  H      -0.921692     -5.284953      2.596804
  H      -1.504022     -6.136978      1.148672
  C      -3.205128     -2.045173      2.091592
  C      -2.955221     -1.544944      0.773737
  C      -3.167899     -0.232747      0.411766
  C      -2.944268      0.114183     -1.030675
  O      -2.140653     -0.486305     -1.723655
  C      -3.670519      0.712019      1.364722
  C      -3.780565      2.149702      1.081521
  O      -3.312027      2.699068      0.094359
  C      -3.989890      0.251797      2.624643
  C      -3.794884     -1.096363      3.024109
  C      -4.244498     -1.416256      4.318433
  O      -4.249923     -2.569273      4.867931
  C      -6.369415     -4.023914      3.092708
  C      -6.936580     -3.444287      4.245988
  C      -8.089076     -2.659872      4.217738
  C      -8.486740     -2.079048      5.526525
  O      -9.278883     -1.169525      5.697434
  C      -8.771106     -2.443251      2.991875
  C     -10.060072     -1.709681      2.858545
  O     -10.539298     -1.427235      1.769414
  C      -8.210247     -2.996682      1.842713
  C      -7.023821     -3.743722      1.844810
  C      -6.473781     -4.001303      0.503795
  O      -5.355683     -4.424888      0.235266
  C      -2.068842     -5.416922      6.688558
  C      -0.823073     -5.767350      7.284193
  C      -0.513978     -5.434753      8.590704
  C       0.840081     -5.853461      9.088562
  O       1.811753     -5.887044      8.353729
  C      -1.474106     -4.783090      9.422455
  C      -1.146495     -4.313281     10.775314
  O      -0.011878     -4.267070     11.230864
  C      -2.735381     -4.534433      8.900135
  C      -3.048972     -4.813322      7.557454
  C      -4.405893     -4.733661      7.126369
  O      -4.787692     -4.856750      5.939066
  H      -2.605015     -2.211405     -0.011085
  H      -3.586430      0.917893     -1.444260
  H      -4.322358      2.736418      1.863139
  H      -4.402637      0.949797      3.358894
  H      -4.677084     -0.604626      4.923192
  H      -6.473020     -3.658598      5.206682
  H      -7.943280     -2.534048      6.393389
  H     -10.575344     -1.442352      3.802252
  H      -8.714503     -2.803921      0.891334
  H      -7.174045     -3.714322     -0.316077
  H      -0.050882     -6.265061      6.698465
  H       0.892940     -6.179272     10.147409
  H      -2.022491     -3.970833     11.377624
  H      -3.505803     -4.093083      9.539543
  H      -5.183454     -4.625815      7.905156
  N      -1.575364     -3.138535      4.850476
  H      -1.582468     -2.922354      5.852596
  H      -1.529125     -2.243697      4.354197
  H      -0.688272     -3.616162      4.666379
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.222213608532
  N      -2.905011     -3.321811      2.423132
  C      -2.259407     -4.130110      1.376948
  C      -1.793462     -5.444273      1.957646
  N      -2.873308     -6.046300      2.787575
  C      -4.016643     -6.486745      1.925713
  C      -5.315377     -6.181202      2.636700
  N      -5.251039     -4.838880      3.225168
  Mo     -3.498338     -4.350475      4.158904
  N      -2.346223     -5.674249      5.387987
  C      -1.524831     -6.679333      4.713705
  C      -2.351522     -7.200295      3.566447
  H      -1.288756     -7.506885      5.399212
  H      -0.561216     -6.264126      4.367299
  H      -3.217404     -7.748569      3.961039
  H      -1.778217     -7.872278      2.907599
  H      -6.158375     -6.275823      1.938158
  H      -5.496722     -6.900981      3.456604
  H      -3.990145     -5.923775      0.991247
  H      -3.909925     -7.557850      1.698840
  H      -1.382599     -3.603885      0.968286
  H      -2.963347     -4.288336      0.545192
  H      -0.919292     -5.287075      2.603347
  H      -1.498444     -6.139726      1.154397
  C      -3.203885     -2.047307      2.090101
  C      -2.949401     -1.547241      0.773101
  C      -3.166785     -0.236778      0.407850
  C      -2.936974      0.108578     -1.034115
  O      -2.129554     -0.492196     -1.722539
  C      -3.678804      0.707006      1.356821
  C      -3.797962      2.143567      1.071419
  O      -3.321039      2.697621      0.090932
  C      -4.000872      0.247151      2.616272
  C      -3.801578     -1.099526      3.018630
  C      -4.255129     -1.418704      4.311835
  O      -4.257049     -2.570476      4.863955
  C      -6.370224     -4.023018      3.096040
  C      -6.940640     -3.449624      4.250523
  C      -8.091926     -2.663211      4.223004
  C      -8.492743     -2.089430      5.533946
  O      -9.288990     -1.184114      5.708374
  C      -8.769243     -2.438109      2.996104
  C     -10.056221     -1.701068      2.862821
  O     -10.534144     -1.416981      1.773504
  C      -8.205087     -2.985707      1.845557
  C      -7.020052     -3.734869      1.847754
  C      -6.466488     -3.989267      0.507528
  O      -5.347976     -4.413401      0.241411
  C      -2.066116     -5.416549      6.687998
  C      -0.821238     -5.770034      7.283815
  C      -0.510305     -5.436398      8.589451
  C       0.842086     -5.859813      9.087850
  O       1.810854     -5.910585      8.350079
  C      -1.467959     -4.780000      9.420822
  C      -1.140258     -4.308869     10.773273
  O      -0.006148     -4.262958     11.230017
  C      -2.729006     -4.529191      8.898964
  C      -3.044693     -4.810103      7.557129
  C      -4.402305     -4.731440      7.127880
  O      -4.786077     -4.857072      5.941388
  H      -2.591057     -2.213006     -0.008633
  H      -3.578308      0.910935     -1.451536
  H      -4.335113      2.728717      1.857486
  H      -4.419891      0.944350      3.347733
  H      -4.694138     -0.607424      4.912383
  H      -6.479191     -3.669222      5.211273
  H      -7.959462     -2.556819      6.400549
  H     -10.574891     -1.439369      3.806239
  H      -8.705963     -2.786976      0.893599
  H      -7.160493     -3.690588     -0.313504
  H      -0.051014     -6.271578      6.698631
  H       0.894844     -6.177861     10.149011
  H      -2.016069     -3.959390     11.371942
  H      -3.497884     -4.085060      9.538359
  H      -5.178528     -4.623095      7.907972
  N      -1.582084     -3.134011      4.855148
  H      -1.593235     -2.914655      5.856558
  H      -1.532476     -2.240963      4.356056
  H      -0.695516     -3.614446      4.676103
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.222276894824
  N      -2.892781     -3.324823      2.425114
  C      -2.231636     -4.129976      1.386168
  C      -1.780938     -5.447843      1.970053
  N      -2.872814     -6.041269      2.789424
  C      -4.011620     -6.469747      1.915921
  C      -5.316613     -6.169816      2.618686
  N      -5.255534     -4.837994      3.229373
  Mo     -3.502256     -4.348583      4.160046
  N      -2.342658     -5.673558      5.388207
  C      -1.537248     -6.694573      4.718708
  C      -2.367206     -7.202598      3.568204
  H      -1.318507     -7.526520      5.404835
  H      -0.564928     -6.296297      4.376163
  H      -3.240500     -7.741431      3.959848
  H      -1.799800     -7.880353      2.910228
  H      -6.151214     -6.251297      1.908057
  H      -5.511430     -6.903263      3.423441
  H      -3.977077     -5.898152      0.986598
  H      -3.907367     -7.538890      1.678062
  H      -1.345965     -3.606102      0.993994
  H      -2.921363     -4.280963      0.541183
  H      -0.912704     -5.293960      2.625294
  H      -1.480786     -6.147897      1.173081
  C      -3.197271     -2.053072      2.084755
  C      -2.925798     -1.553353      0.771065
  C      -3.154180     -0.247631      0.396238
  C      -2.901497      0.094488     -1.042872
  O      -2.079693     -0.505102     -1.715387
  C      -3.694394      0.693298      1.332362
  C      -3.834259      2.126657      1.039963
  O      -3.369869      2.684511      0.055643
  C      -4.028457      0.234525      2.589199
  C      -3.818537     -1.107906      3.000427
  C      -4.285890     -1.424840      4.289406
  O      -4.279472     -2.572809      4.849425
  C      -6.374402     -4.020482      3.106483
  C      -6.956919     -3.470878      4.265819
  C      -8.107349     -2.682601      4.242362
  C      -8.521474     -2.136708      5.561074
  O      -9.311854     -1.228308      5.746384
  C      -8.770906     -2.430989      3.013182
  C     -10.055237     -1.689039      2.881662
  O     -10.520494     -1.381394      1.793146
  C      -8.194381     -2.955236      1.857451
  C      -7.010617     -3.706104      1.857840
  C      -6.442764     -3.939638      0.519621
  O      -5.321597     -4.361023      0.259939
  C      -2.059584     -5.415102      6.686281
  C      -0.817339     -5.778099      7.282276
  C      -0.500271     -5.441141      8.585174
  C       0.847499     -5.877993      9.084273
  O       1.805759     -5.979870      8.337874
  C      -1.449984     -4.770344      9.415464
  C      -1.120306     -4.294295     10.765923
  O       0.011991     -4.256909     11.227683
  C      -2.710411     -4.512948      8.895390
  C      -3.032714     -4.799447      7.556130
  C      -4.392370     -4.722517      7.132639
  O      -4.782366     -4.854976      5.948739
  H      -2.542661     -2.216957     -0.000625
  H      -3.539160      0.893077     -1.472959
  H      -4.399312      2.702457      1.813495
  H      -4.466445      0.929555      3.311577
  H      -4.743977     -0.614635      4.876921
  H      -6.502708     -3.708861      5.226091
  H      -7.992423     -2.619222      6.421976
  H     -10.578059     -1.435752      3.825054
  H      -8.685008     -2.736705      0.904439
  H      -7.121384     -3.612892     -0.303661
  H      -0.053483     -6.291141      6.698387
  H       0.898965     -6.181493     10.149616
  H      -1.995556     -3.932441     11.358406
  H      -3.474270     -4.060160      9.534865
  H      -5.164306     -4.611760      7.916768
  N      -1.603767     -3.120453      4.870690
  H      -1.627166     -2.893155      5.870152
  H      -1.544590     -2.231885      4.364861
  H      -0.718340     -3.607956      4.706234
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.222348856560
  N      -2.887601     -3.324032      2.424522
  C      -2.219522     -4.129853      1.390252
  C      -1.777449     -5.449629      1.976285
  N      -2.876954     -6.038119      2.789158
  C      -4.013591     -6.459285      1.910052
  C      -5.318988     -6.162944      2.612033
  N      -5.257951     -4.834558      3.230381
  Mo     -3.503818     -4.344138      4.159154
  N      -2.347001     -5.672565      5.387552
  C      -1.548379     -6.699568      4.719234
  C      -2.381704     -7.202924      3.568931
  H      -1.335048     -7.532158      5.406218
  H      -0.573592     -6.307905      4.376514
  H      -3.259742     -7.734524      3.959857
  H      -1.818847     -7.885499      2.911999
  H      -6.152326     -6.239692      1.899585
  H      -5.515915     -6.901032      3.411981
  H      -3.976579     -5.880801      0.985232
  H      -3.909790     -7.526805      1.664642
  H      -1.329243     -3.607636      1.006310
  H      -2.902619     -4.277875      0.539407
  H      -0.912761     -5.299073      2.636730
  H      -1.475441     -6.151116      1.181219
  C      -3.189772     -2.052537      2.080600
  C      -2.905533     -1.552995      0.769551
  C      -3.131902     -0.247788      0.391615
  C      -2.865965      0.092984     -1.045320
  O      -2.031753     -0.501530     -1.706888
  C      -3.683007      0.692986      1.321350
  C      -3.819486      2.126206      1.026977
  O      -3.340185      2.684048      0.049801
  C      -4.029869      0.234372      2.574765
  C      -3.821571     -1.107363      2.989195
  C      -4.301143     -1.423603      4.273916
  O      -4.294218     -2.570180      4.836826
  C      -6.379983     -4.019688      3.111577
  C      -6.968752     -3.483387      4.273837
  C      -8.123772     -2.701519      4.253534
  C      -8.545280     -2.169592      5.575658
  O      -9.344346     -1.269956      5.766303
  C      -8.784889     -2.443029      3.024541
  C     -10.072969     -1.707085      2.895503
  O     -10.537768     -1.394899      1.808105
  C      -8.201759     -2.953600      1.866073
  C      -7.013830     -3.697826      1.863779
  C      -6.440067     -3.915639      0.525257
  O      -5.317033     -4.331641      0.265220
  C      -2.059635     -5.413176      6.684636
  C      -0.818345     -5.782737      7.278690
  C      -0.496056     -5.444670      8.580001
  C       0.849263     -5.890987      9.077485
  O       1.809006     -5.989104      8.332491
  C      -1.439300     -4.765418      9.410797
  C      -1.102479     -4.285960     10.758250
  O       0.031817     -4.251724     11.215395
  C      -2.699649     -4.502272      8.893425
  C      -3.027054     -4.790096      7.555662
  C      -4.387737     -4.707879      7.136247
  O      -4.782144     -4.842518      5.954269
  H      -2.513100     -2.215788      0.001956
  H      -3.506683      0.883582     -1.485307
  H      -4.394099      2.702312      1.793167
  H      -4.475907      0.929247      3.292314
  H      -4.769385     -0.614443      4.854803
  H      -6.515905     -3.727148      5.233168
  H      -8.017458     -2.657520      6.434176
  H     -10.601321     -1.467149      3.839273
  H      -8.690248     -2.728923      0.913416
  H      -7.119189     -3.588778     -0.297597
  H      -0.059128     -6.302244      6.694543
  H       0.901772     -6.188823     10.144307
  H      -1.974037     -3.919617     11.353334
  H      -3.459190     -4.043335      9.533629
  H      -5.156377     -4.590827      7.922732
  N      -1.614939     -3.112809      4.879637
  H      -1.645277     -2.882667      5.878206
  H      -1.552772     -2.225869      4.371412
  H      -0.728733     -3.601228      4.722468
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.222409962300
  N      -2.881565     -3.324726      2.423432
  C      -2.201698     -4.130416      1.397138
  C      -1.771458     -5.452226      1.986778
  N      -2.881257     -6.034086      2.789998
  C      -4.013537     -6.446400      1.900953
  C      -5.322799     -6.155315      2.597906
  N      -5.262726     -4.833080      3.230374
  Mo     -3.509521     -4.340180      4.157823
  N      -2.349305     -5.669306      5.386373
  C      -1.563513     -6.708345      4.721340
  C      -2.402081     -7.203813      3.572241
  H      -1.360642     -7.540926      5.411426
  H      -0.583974     -6.330168      4.377725
  H      -3.287839     -7.722681      3.962865
  H      -1.847501     -7.894721      2.916905
  H      -6.150976     -6.221536      1.878754
  H      -5.527634     -6.901711      3.388034
  H      -3.971073     -5.859141      0.981976
  H      -3.908667     -7.511733      1.646390
  H      -1.304606     -3.609480      1.027395
  H      -2.873562     -4.274597      0.536793
  H      -0.911721     -5.306683      2.654271
  H      -1.467654     -6.155875      1.194246
  C      -3.181775     -2.054284      2.074213
  C      -2.879634     -1.554962      0.767152
  C      -3.104611     -0.250835      0.383974
  C      -2.817043      0.089354     -1.049169
  O      -1.977236     -0.509730     -1.699385
  C      -3.672996      0.689162      1.303395
  C      -3.810928      2.121870      1.006676
  O      -3.317465      2.682180      0.038104
  C      -4.036555      0.230744      2.552267
  C      -3.828803     -1.109338      2.972495
  C      -4.323492     -1.423266      4.251786
  O      -4.313919     -2.566926      4.820440
  C      -6.389494     -4.021584      3.118261
  C      -6.987779     -3.507882      4.285468
  C      -8.146336     -2.730552      4.270182
  C      -8.579148     -2.222779      5.598372
  O      -9.385028     -1.331246      5.798086
  C      -8.799623     -2.453985      3.041049
  C     -10.089084     -1.719494      2.915279
  O     -10.546626     -1.390614      1.829766
  C      -8.206845     -2.943048      1.878280
  C      -7.016280     -3.683091      1.871921
  C      -6.434320     -3.879480      0.533292
  O      -5.311745     -4.296043      0.272929
  C      -2.057075     -5.409317      6.682085
  C      -0.817727     -5.788718      7.274056
  C      -0.488257     -5.448263      8.572890
  C       0.854324     -5.905642      9.068544
  O       1.810451     -6.019251      8.321158
  C      -1.422348     -4.757081      9.403988
  C      -1.078640     -4.273288     10.748326
  O       0.055962     -4.249670     11.205159
  C      -2.682279     -4.485568      8.889727
  C      -3.016895     -4.775905      7.554154
  C      -4.379171     -4.688817      7.140788
  O      -4.780268     -4.830619      5.961790
  H      -2.472050     -2.215539      0.005538
  H      -3.446092      0.884520     -1.497587
  H      -4.395433      2.695902      1.766987
  H      -4.495571      0.925147      3.262035
  H      -4.806017     -0.615615      4.822879
  H      -6.538913     -3.764899      5.243164
  H      -8.057048     -2.724188      6.452420
  H     -10.624136     -1.495433      3.859096
  H      -8.689523     -2.704239      0.926136
  H      -7.110592     -3.545090     -0.288926
  H      -0.064699     -6.317571      6.690302
  H       0.913273     -6.176481     10.142136
  H      -1.947617     -3.903670     11.345246
  H      -3.436063     -4.018657      9.530952
  H      -5.143074     -4.561199      7.930210
  N      -1.634859     -3.097547      4.892148
  H      -1.674846     -2.863240      5.889360
  H      -1.568931     -2.213185      4.380074
  H      -0.747817     -3.587460      4.745201
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.222399206701
  N      -2.874298     -3.325664      2.423191
  C      -2.180822     -4.130995      1.405871
  C      -1.765108     -5.455794      1.998758
  N      -2.887256     -6.029415      2.790383
  C      -4.013928     -6.431119      1.889496
  C      -5.327355     -6.147254      2.580910
  N      -5.267695     -4.832854      3.230592
  Mo     -3.516573     -4.336072      4.156235
  N      -2.352206     -5.665669      5.384695
  C      -1.582748     -6.719539      4.723587
  C      -2.427767     -7.204948      3.575484
  H      -1.392934     -7.552339      5.417053
  H      -0.597338     -6.358299      4.379243
  H      -3.322864     -7.708026      3.965563
  H      -1.883554     -7.906034      2.922194
  H      -6.149659     -6.200259      1.854284
  H      -5.541128     -6.903681      3.358903
  H      -3.965772     -5.832486      0.978187
  H      -3.906924     -7.493408      1.623076
  H      -1.275899     -3.611780      1.053155
  H      -2.839358     -4.269999      0.534415
  H      -0.911001     -5.316654      2.674301
  H      -1.459746     -6.161752      1.208828
  C      -3.171708     -2.056280      2.067798
  C      -2.846258     -1.556689      0.766703
  C      -3.069699     -0.254025      0.376989
  C      -2.753960      0.085335     -1.050583
  O      -1.905274     -0.517944     -1.685250
  C      -3.661492      0.684400      1.282617
  C      -3.801208      2.116802      0.984082
  O      -3.296427      2.680168      0.023286
  C      -4.047854      0.225192      2.524520
  C      -3.840164     -1.112662      2.951952
  C      -4.355785     -1.425048      4.223235
  O      -4.342157     -2.565036      4.799028
  C      -6.400237     -4.025469      3.126850
  C      -7.008907     -3.538552      4.299532
  C      -8.170876     -2.765485      4.290517
  C      -8.616592     -2.286737      5.625433
  O      -9.427025     -1.401882      5.836093
  C      -8.814285     -2.465671      3.061762
  C     -10.104206     -1.730759      2.939943
  O     -10.557700     -1.390481      1.856315
  C      -8.210292     -2.928633      1.894152
  C      -7.017433     -3.665072      1.882745
  C      -6.425302     -3.835502      0.544569
  O      -5.302596     -4.251094      0.284045
  C      -2.053811     -5.405605      6.678802
  C      -0.817351     -5.797879      7.268353
  C      -0.479026     -5.455286      8.564320
  C       0.858873     -5.929134      9.057923
  O       1.808872     -6.067290      8.306885
  C      -1.401336     -4.748846      9.395761
  C      -1.049606     -4.260587     10.736673
  O       0.088492     -4.225592     11.183669
  C      -2.660247     -4.465877      8.884958
  C      -3.003832     -4.759137      7.552151
  C      -4.367859     -4.664699      7.146232
  O      -4.777600     -4.815609      5.971220
  H      -2.418854     -2.213769      0.012928
  H      -3.366813      0.887038     -1.509341
  H      -4.410236      2.684761      1.729641
  H      -4.525029      0.918107      3.223679
  H      -4.858392     -0.620332      4.780896
  H      -6.564353     -3.811640      5.254867
  H      -8.099724     -2.803188      6.473469
  H     -10.653193     -1.536624      3.882294
  H      -8.685419     -2.671389      0.943061
  H      -7.095647     -3.485944     -0.276220
  H      -0.072213     -6.338688      6.685456
  H       0.923847     -6.173934     10.137241
  H      -1.912235     -3.864591     11.325942
  H      -3.406625     -3.988543      9.527156
  H      -5.125551     -4.522750      7.939162
  N      -1.661196     -3.077807      4.909760
  H      -1.714611     -2.838591      5.905084
  H      -1.591388     -2.196551      4.393122
  H      -0.772568     -3.568417      4.776130
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.222472151414
  N      -2.873428     -3.325309      2.423036
  C      -2.176982     -4.130791      1.407555
  C      -1.764478     -5.456426      2.000957
  N      -2.889367     -6.028189      2.790158
  C      -4.014382     -6.428475      1.886919
  C      -5.328194     -6.147601      2.577910
  N      -5.268514     -4.834512      3.230502
  Mo     -3.518828     -4.334630      4.155232
  N      -2.353201     -5.662998      5.384016
  C      -1.587621     -6.720749      4.724356
  C      -2.434093     -7.204478      3.576483
  H      -1.400940     -7.553351      5.418908
  H      -0.600712     -6.363820      4.379902
  H      -3.331279     -7.703871      3.966572
  H      -1.892176     -7.908224      2.924136
  H      -6.149882     -6.198435      1.850452
  H      -5.542488     -6.905806      3.353923
  H      -3.966285     -5.826557      0.977788
  H      -3.905466     -7.489769      1.617287
  H      -1.270461     -3.612091      1.058374
  H      -2.832696     -4.268674      0.533734
  H      -0.911390     -5.318613      2.677985
  H      -1.458958     -6.162652      1.211308
  C      -3.169241     -2.055876      2.065938
  C      -2.835943     -1.556003      0.767102
  C      -3.058384     -0.253654      0.375549
  C      -2.733840      0.085005     -1.050128
  O      -1.882283     -0.519637     -1.679774
  C      -3.658167      0.684167      1.276757
  C      -3.797516      2.116812      0.978515
  O      -3.280780      2.683468      0.026071
  C      -4.053055      0.224079      2.515693
  C      -3.845605     -1.113163      2.945037
  C      -4.369159     -1.426126      4.213032
  O      -4.354081     -2.565141      4.790720
  C      -6.403332     -4.029189      3.128898
  C      -7.013428     -3.547576      4.302801
  C      -8.176411     -2.775878      4.295459
  C      -8.624206     -2.302285      5.631498
  O      -9.435618     -1.418816      5.844247
  C      -8.818648     -2.472103      3.067134
  C     -10.109373     -1.738172      2.946551
  O     -10.555910     -1.383079      1.864833
  C      -8.212719     -2.929494      1.898365
  C      -7.019032     -3.664694      1.885454
  C      -6.425595     -3.830188      0.547099
  O      -5.302668     -4.244681      0.285946
  C      -2.052617     -5.402566      6.677641
  C      -0.816660     -5.797727      7.266179
  C      -0.475791     -5.454473      8.561352
  C       0.861076     -5.932185      9.053895
  O       1.807102     -6.082954      8.300267
  C      -1.394812     -4.743946      9.393007
  C      -1.040015     -4.253646     10.732464
  O       0.096985     -4.232114     11.183032
  C      -2.653561     -4.458258      8.883445
  C      -2.999694     -4.752440      7.551461
  C      -4.364124     -4.655277      7.147767
  O      -4.776591     -4.809149      5.974130
  H      -2.402670     -2.211874      0.015629
  H      -3.344327      0.885724     -1.513429
  H      -4.411486      2.683236      1.721185
  H      -4.536811      0.916061      3.211253
  H      -4.879242     -0.622945      4.766137
  H      -6.568632     -3.822885      5.257470
  H      -8.107670     -2.820913      6.478392
  H     -10.656062     -1.541451      3.889714
  H      -8.686992     -2.668991      0.947745
  H      -7.094413     -3.475314     -0.272650
  H      -0.073447     -6.341349      6.683457
  H       0.925437     -6.179478     10.132637
  H      -1.903008     -3.867306     11.327605
  H      -3.397833     -3.977938      9.525867
  H      -5.119828     -4.508424      7.941715
  N      -1.670658     -3.069773      4.915278
  H      -1.729123     -2.828861      5.909866
  H      -1.601266     -2.189446      4.397091
  H      -0.780449     -3.558648      4.786116
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.222494751817
  N      -2.877745     -3.325255      2.423169
  C      -2.182775     -4.131016      1.407115
  C      -1.768684     -5.456206      2.000149
  N      -2.891679     -6.029308      2.790624
  C      -4.016470     -6.432686      1.888242
  C      -5.330628     -6.152616      2.579650
  N      -5.271051     -4.837876      3.229647
  Mo     -3.523131     -4.335828      4.154822
  N      -2.353295     -5.660542      5.382977
  C      -1.588018     -6.719677      4.724522
  C      -2.434252     -7.204493      3.577636
  H      -1.402278     -7.551076      5.420796
  H      -0.600645     -6.364550      4.379631
  H      -3.330637     -7.704586      3.968656
  H      -1.892236     -7.908119      2.925227
  H      -6.152490     -6.204473      1.852452
  H      -5.544041     -6.909137      3.357425
  H      -3.969994     -5.831235      0.978715
  H      -3.904790     -7.493988      1.619942
  H      -1.276735     -3.612466      1.056616
  H      -2.839588     -4.269291      0.534166
  H      -0.914329     -5.318484      2.675470
  H      -1.464459     -6.161190      1.208833
  C      -3.169577     -2.054468      2.066972
  C      -2.833292     -1.553867      0.769152
  C      -3.051515     -0.250202      0.379040
  C      -2.723282      0.090415     -1.045296
  O      -1.877670     -0.519972     -1.677590
  C      -3.651010      0.687771      1.280522
  C      -3.787321      2.121288      0.984464
  O      -3.267297      2.689164      0.034596
  C      -4.048928      0.226745      2.518040
  C      -3.844772     -1.111345      2.946135
  C      -4.369338     -1.424907      4.213167
  O      -4.356174     -2.564324      4.789965
  C      -6.406856     -4.033604      3.127671
  C      -7.016107     -3.550239      4.301278
  C      -8.178327     -2.777483      4.293154
  C      -8.625100     -2.300321      5.628167
  O      -9.433177     -1.413393      5.839250
  C      -8.820614     -2.474934      3.064563
  C     -10.110523     -1.739510      2.943099
  O     -10.556479     -1.384449      1.861193
  C      -8.216489     -2.935668      1.896268
  C      -7.023617     -3.672378      1.883824
  C      -6.433354     -3.844783      0.544964
  O      -5.312769     -4.264935      0.283014
  C      -2.051641     -5.400209      6.676564
  C      -0.814532     -5.793930      7.263335
  C      -0.472716     -5.450859      8.558444
  C       0.866102     -5.925625      9.048425
  O       1.808994     -6.080788      8.291759
  C      -1.391986     -4.742475      9.391570
  C      -1.036998     -4.253512     10.731592
  O       0.099430     -4.235747     11.183624
  C      -2.651419     -4.457709      8.883287
  C      -2.998363     -4.751434      7.551387
  C      -4.363015     -4.654339      7.148807
  O      -4.776560     -4.808970      5.975539
  H      -2.401144     -2.209576      0.016858
  H      -3.323643      0.900983     -1.504717
  H      -4.400205      2.687625      1.728113
  H      -4.533007      0.918617      3.213524
  H      -4.878622     -0.621794      4.767147
  H      -6.570932     -3.823988      5.256209
  H      -8.107345     -2.816096      6.476101
  H     -10.658994     -1.544895      3.885712
  H      -8.691790     -2.677455      0.945533
  H      -7.101947     -3.488561     -0.274378
  H      -0.070924     -6.335884      6.679557
  H       0.932748     -6.173693     10.126877
  H      -1.900697     -3.872836     11.329402
  H      -3.395730     -3.978837      9.526750
  H      -5.118148     -4.506252      7.943050
  N      -1.676671     -3.065592      4.916564
  H      -1.736066     -2.824800      5.911134
  H      -1.610342     -2.184844      4.398604
  H      -0.784303     -3.550584      4.787542
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.222499851835
  N      -2.879913     -3.325789      2.422945
  C      -2.180171     -4.132525      1.410898
  C      -1.771799     -5.458706      2.005270
  N      -2.898998     -6.029118      2.790902
  C      -4.020292     -6.431005      1.883656
  C      -5.336317     -6.155836      2.573518
  N      -5.277261     -4.842538      3.227831
  Mo     -3.532839     -4.335099      4.152553
  N      -2.355966     -5.654900      5.379790
  C      -1.599129     -6.723635      4.725723
  C      -2.447740     -7.205392      3.579903
  H      -1.422636     -7.553576      5.426188
  H      -0.607707     -6.380123      4.381050
  H      -3.346814     -7.700334      3.971380
  H      -1.909603     -7.912875      2.928404
  H      -6.156295     -6.203720      1.843872
  H      -5.551754     -6.914445      3.348468
  H      -3.973539     -5.823990      0.977739
  H      -3.903686     -7.490527      1.610556
  H      -1.270745     -3.616147      1.066331
  H      -2.831601     -4.268758      0.533570
  H      -0.918966     -5.324053      2.682921
  H      -1.467507     -6.162903      1.213168
  C      -3.163120     -2.053195      2.064615
  C      -2.809220     -1.551744      0.771926
  C      -3.020094     -0.247166      0.380193
  C      -2.671048      0.094905     -1.038576
  O      -1.829082     -0.526029     -1.665763
  C      -3.632113      0.690486      1.274054
  C      -3.764296      2.124800      0.978830
  O      -3.231132      2.695365      0.038004
  C      -4.047521      0.228031      2.505133
  C      -3.848885     -1.110215      2.935193
  C      -4.387772     -1.424588      4.195596
  O      -4.376919     -2.562881      4.774526
  C      -6.417374     -4.042316      3.130978
  C      -7.030717     -3.571403      4.307215
  C      -8.194620     -2.801091      4.302080
  C      -8.646597     -2.334210      5.638771
  O      -9.460167     -1.453198      5.853633
  C      -8.833415     -2.489137      3.074109
  C     -10.124636     -1.755188      2.954745
  O     -10.557386     -1.372079      1.877193
  C      -8.225453     -2.938530      1.903517
  C      -7.031213     -3.673279      1.888302
  C      -6.437805     -3.837450      0.549712
  O      -5.318038     -4.259481      0.287588
  C      -2.049279     -5.394345      6.672528
  C      -0.811404     -5.791145      7.255181
  C      -0.463803     -5.447393      8.548786
  C       0.875938     -5.924693      9.033411
  O       1.812403     -6.092032      8.271338
  C      -1.378129     -4.735645      9.384499
  C      -1.018135     -4.247731     10.723775
  O       0.119972     -4.227966     11.171222
  C      -2.638206     -4.447284      8.880139
  C      -2.990696     -4.741779      7.549765
  C      -4.356467     -4.640781      7.152483
  O      -4.775821     -4.798922      5.981663
  H      -2.368380     -2.206229      0.023612
  H      -3.254536      0.916144     -1.500757
  H      -4.388662      2.689025      1.714552
  H      -4.542180      0.918893      3.194220
  H      -4.906874     -0.623087      4.742866
  H      -6.586458     -3.851114      5.260953
  H      -8.135705     -2.859595      6.485032
  H     -10.673566     -1.564694      3.898043
  H      -8.699061     -2.673893      0.953689
  H      -7.102757     -3.471046     -0.268139
  H      -0.070970     -6.335667      6.669772
  H       0.947597     -6.168307     10.112586
  H      -1.878359     -3.858625     11.321291
  H      -3.379020     -3.965823      9.525741
  H      -5.107635     -4.485460      7.949123
  N      -1.701311     -3.048697      4.929292
  H      -1.771104     -2.805133      5.922505
  H      -1.637838     -2.168798      4.409437
  H      -0.803655     -3.526155      4.809189
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.222536060001
  N      -2.875272     -3.326402      2.422277
  C      -2.167006     -4.134537      1.416727
  C      -1.769657     -5.462940      2.013629
  N      -2.905979     -6.026598      2.790785
  C      -4.023212     -6.420811      1.875952
  C      -5.340644     -6.150471      2.563404
  N      -5.281594     -4.842050      3.227745
  Mo     -3.538350     -4.330968      4.150192
  N      -2.359636     -5.650586      5.377332
  C      -1.614313     -6.730183      4.727265
  C      -2.467030     -7.206082      3.581388
  H      -1.448750     -7.560145      5.430395
  H      -0.618349     -6.399534      4.383439
  H      -3.371044     -7.692644      3.972117
  H      -1.934529     -7.919171      2.931338
  H      -6.158175     -6.191343      1.830565
  H      -5.560011     -6.914678      3.331644
  H      -3.973414     -5.805616      0.975604
  H      -3.905309     -7.477917      1.594026
  H      -1.252141     -3.621372      1.082080
  H      -2.809462     -4.267261      0.532213
  H      -0.921080     -5.332259      2.697329
  H      -1.463186     -6.168717      1.223748
  C      -3.153664     -2.053803      2.059243
  C      -2.780847     -1.552662      0.772036
  C      -2.988938     -0.249253      0.375288
  C      -2.618342      0.090623     -1.038191
  O      -1.765103     -0.529685     -1.650651
  C      -3.618333      0.687902      1.257780
  C      -3.749851      2.121728      0.959539
  O      -3.201299      2.694276      0.028857
  C      -4.052588      0.225338      2.482297
  C      -3.855988     -1.111599      2.917456
  C      -4.413391     -1.425969      4.170071
  O      -4.402598     -2.561892      4.753710
  C      -6.425526     -4.045252      3.138229
  C      -7.045975     -3.593954      4.318007
  C      -8.213752     -2.829224      4.317984
  C      -8.675193     -2.383435      5.658512
  O      -9.490025     -1.505560      5.881395
  C      -8.847392     -2.502174      3.091330
  C     -10.141278     -1.772078      2.975746
  O     -10.572899     -1.380411      1.900888
  C      -8.230887     -2.930523      1.917301
  C      -7.033348     -3.659853      1.897943
  C      -6.429764     -3.800692      0.561058
  O      -5.306454     -4.214226      0.300491
  C      -2.047468     -5.389104      6.668728
  C      -0.810541     -5.792741      7.248704
  C      -0.456327     -5.447537      8.540146
  C       0.881289     -5.933293      9.021844
  O       1.812895     -6.113639      8.256778
  C      -1.362953     -4.726842      9.376741
  C      -0.995408     -4.237046     10.713294
  O       0.143646     -4.226215     11.158560
  C      -2.622818     -4.432020      8.875875
  C      -2.981862     -4.728546      7.547608
  C      -4.348839     -4.621821      7.155954
  O      -4.774556     -4.783219      5.988000
  H      -2.326145     -2.205973      0.031097
  H      -3.194077      0.911623     -1.510255
  H      -4.389476      2.683914      1.683652
  H      -4.560921      0.915141      3.162436
  H      -4.947578     -0.626539      4.705796
  H      -6.603683     -3.884205      5.269656
  H      -8.162721     -2.914825      6.500037
  H     -10.703188     -1.610765      3.916858
  H      -8.700024     -2.652968      0.968943
  H      -7.089543     -3.421616     -0.255256
  H      -0.075456     -6.343953      6.662861
  H       0.954356     -6.174655     10.101420
  H      -1.851642     -3.842964     11.313324
  H      -3.358404     -3.944049      9.522569
  H      -5.095281     -4.458841      7.955558
  N      -1.724749     -3.032016      4.944289
  H      -1.807613     -2.784167      5.935399
  H      -1.659707     -2.154175      4.421197
  H      -0.823630     -3.505837      4.836682
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.222550890642
  N      -2.876421     -3.326176      2.422883
  C      -2.170520     -4.134545      1.415867
  C      -1.772343     -5.463065      2.011739
  N      -2.907060     -6.027506      2.790650
  C      -4.025338     -6.423278      1.877797
  C      -5.342148     -6.152329      2.566356
  N      -5.283083     -4.843055      3.228541
  Mo     -3.539266     -4.331506      4.150177
  N      -2.359699     -5.650213      5.376676
  C      -1.613337     -6.729029      4.726639
  C      -2.465369     -7.206191      3.580954
  H      -1.446839     -7.559020      5.429528
  H      -0.617798     -6.397027      4.382820
  H      -3.367949     -7.695189      3.971910
  H      -1.931259     -7.917784      2.930603
  H      -6.160701     -6.195078      1.834836
  H      -5.559970     -6.915630      3.336007
  H      -3.976535     -5.809563      0.976462
  H      -3.908043     -7.480797      1.597181
  H      -1.256047     -3.622095      1.078964
  H      -2.815058     -4.266809      0.532736
  H      -0.923018     -5.331857      2.694432
  H      -1.466177     -6.168831      1.221775
  C      -3.153556     -2.053025      2.060587
  C      -2.781010     -1.551365      0.773418
  C      -2.986825     -0.247076      0.378095
  C      -2.617163      0.093478     -1.035553
  O      -1.765009     -0.527223     -1.649150
  C      -3.613087      0.690477      1.262375
  C      -3.741978      2.124847      0.965837
  O      -3.194230      2.697185      0.034515
  C      -4.047339      0.227626      2.486766
  C      -3.853193     -1.110185      2.920252
  C      -4.411282     -1.425132      4.172360
  O      -4.402678     -2.561885      4.754201
  C      -6.426393     -4.045726      3.137545
  C      -7.046355     -3.591144      4.316313
  C      -8.214142     -2.826456      4.315053
  C      -8.674555     -2.376769      5.654548
  O      -9.488801     -1.497749      5.875164
  C      -8.848763     -2.502651      3.088109
  C     -10.142929     -1.773320      2.971896
  O     -10.576431     -1.386210      1.896130
  C      -8.233161     -2.934398      1.914823
  C      -7.035773     -3.663937      1.896671
  C      -6.434613     -3.810445      0.559349
  O      -5.313032     -4.228208      0.298086
  C      -2.047141     -5.388337      6.667874
  C      -0.809374     -5.790510      7.247076
  C      -0.455213     -5.446096      8.538673
  C       0.882814     -5.931392      9.019787
  O       1.817183     -6.101653      8.255761
  C      -1.362558     -4.727118      9.376119
  C      -0.994826     -4.237945     10.712774
  O       0.144779     -4.224915     11.156733
  C      -2.623131     -4.433828      8.876070
  C      -2.982206     -4.729854      7.547724
  C      -4.349341     -4.624190      7.156270
  O      -4.774635     -4.783342      5.987883
  H      -2.328065     -2.205227      0.031888
  H      -3.192773      0.915150     -1.506537
  H      -4.380681      2.687346      1.690532
  H      -4.553148      0.917871      3.168309
  H      -4.943852     -0.625199      4.708939
  H      -6.603510     -3.878478      5.268505
  H      -8.162309     -2.906415      6.497296
  H     -10.706619     -1.614432      3.912356
  H      -8.703132     -2.659733      0.966048
  H      -7.095759     -3.434716     -0.257419
  H      -0.074030     -6.340541      6.660416
  H       0.955766     -6.175666     10.098670
  H      -1.850864     -3.844207     11.313262
  H      -3.359018     -3.947098      9.523334
  H      -5.096092     -4.464052      7.956128
  N      -1.725560     -3.031814      4.944404
  H      -1.809206     -2.784223      5.935511
  H      -1.661974     -2.153635      4.421635
  H      -0.823254     -3.503449      4.837065
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.222563932472
  N      -2.876056     -3.326588      2.422765
  C      -2.169512     -4.136304      1.417239
  C      -1.775047     -5.465504      2.013505
  N      -2.911865     -6.027898      2.790362
  C      -4.029089     -6.422123      1.875800
  C      -5.346348     -6.152798      2.564001
  N      -5.287999     -4.844682      3.228317
  Mo     -3.544253     -4.330519      4.148375
  N      -2.361686     -5.647173      5.374024
  C      -1.619684     -6.730795      4.726621
  C      -2.472572     -7.206945      3.581236
  H      -1.458036     -7.560266      5.431300
  H      -0.622236     -6.404114      4.383329
  H      -3.375686     -7.695067      3.972036
  H      -1.939041     -7.919260      2.931184
  H      -6.164647     -6.194653      1.832126
  H      -5.564352     -6.917631      3.332129
  H      -3.979512     -5.806473      0.975782
  H      -3.911590     -7.479040      1.592965
  H      -1.253016     -3.626448      1.081935
  H      -2.812580     -4.266724      0.532703
  H      -0.926805     -5.335410      2.697786
  H      -1.468238     -6.171912      1.224381
  C      -3.147975     -2.052398      2.059409
  C      -2.766666     -1.550569      0.774891
  C      -2.966872     -0.245479      0.379245
  C      -2.587318      0.095068     -1.031742
  O      -1.733895     -0.528436     -1.640725
  C      -3.596458      0.692802      1.260376
  C      -3.720923      2.127631      0.964257
  O      -3.166978      2.699935      0.036583
  C      -4.039710      0.229944      2.481506
  C      -3.851040     -1.108618      2.915136
  C      -4.418957     -1.423974      4.162664
  O      -4.414761     -2.560840      4.744050
  C      -6.432879     -4.049161      3.139971
  C      -7.055460     -3.601158      4.319700
  C      -8.225249     -2.839458      4.320072
  C      -8.688684     -2.395661      5.660355
  O      -9.504799     -1.518689      5.882375
  C      -8.858979     -2.511757      3.093786
  C     -10.155157     -1.785788      2.979412
  O     -10.585739     -1.390067      1.905637
  C      -8.240592     -2.936544      1.919385
  C      -7.041670     -3.663489      1.899992
  C      -6.438611     -3.804783      0.562931
  O      -5.317140     -4.222733      0.301427
  C      -2.046320     -5.384288      6.664455
  C      -0.807361     -5.786519      7.241123
  C      -0.450288     -5.441985      8.531816
  C       0.888647     -5.927436      9.010209
  O       1.823363     -6.091521      8.245261
  C      -1.355668     -4.722559      9.371037
  C      -0.984285     -4.234111     10.706813
  O       0.156547     -4.222401     11.147766
  C      -2.617304     -4.429074      8.873828
  C      -2.979316     -4.725436      7.546330
  C      -4.347245     -4.619197      7.157672
  O      -4.774664     -4.776400      5.989851
  H      -2.310591     -2.205112      0.035932
  H      -3.156983      0.919376     -1.505325
  H      -4.363048      2.690621      1.685567
  H      -4.548389      0.920622      3.160457
  H      -4.955582     -0.623987      4.695157
  H      -6.612648     -3.890590      5.271284
  H      -8.178568     -2.928846      6.502143
  H     -10.723362     -1.638097      3.919003
  H      -8.709788     -2.658799      0.971131
  H      -7.098667     -3.425877     -0.253293
  H      -0.073630     -6.336927      6.652800
  H       0.963044     -6.174377     10.088418
  H      -1.837958     -3.837674     11.308859
  H      -3.351542     -3.941892      9.522608
  H      -5.092474     -4.459983      7.959111
  N      -1.739967     -3.022427      4.952334
  H      -1.832069     -2.772936      5.942222
  H      -1.677696     -2.144818      4.428338
  H      -0.833828     -3.488361      4.852509
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.222572083193
  N      -2.875411     -3.327334      2.422517
  C      -2.168692     -4.138535      1.418226
  C      -1.777980     -5.468359      2.014916
  N      -2.917023     -6.028458      2.789924
  C      -4.033231     -6.421409      1.873834
  C      -5.350845     -6.154087      2.561732
  N      -5.293332     -4.847320      3.228359
  Mo     -3.549600     -4.329546      4.146267
  N      -2.363402     -5.643627      5.370985
  C      -1.625970     -6.732076      4.726218
  C      -2.480389     -7.207651      3.581733
  H      -1.468406     -7.560674      5.432886
  H      -0.626976     -6.410557      4.382682
  H      -3.384222     -7.694202      3.972801
  H      -1.947889     -7.921227      2.932186
  H      -6.168905     -6.195090      1.829528
  H      -5.568787     -6.920816      3.328043
  H      -3.982989     -5.804090      0.974983
  H      -3.915516     -7.477808      1.589040
  H      -1.250223     -3.631280      1.084469
  H      -2.810627     -4.267058      0.532543
  H      -0.930793     -5.339261      2.700709
  H      -1.470766     -6.175788      1.226879
  C      -3.142105     -2.052047      2.058094
  C      -2.751696     -1.550012      0.776428
  C      -2.945721     -0.244003      0.380554
  C      -2.555243      0.096654     -1.027470
  O      -1.700618     -0.530071     -1.631430
  C      -3.578745      0.695032      1.258229
  C      -3.698421      2.130463      0.962929
  O      -3.137639      2.702962      0.039515
  C      -4.031870      0.232012      2.475694
  C      -3.849266     -1.107371      2.909415
  C      -4.428735     -1.423261      4.151527
  O      -4.429275     -2.560238      4.732346
  C      -6.440085     -4.053925      3.142727
  C      -7.065330     -3.612980      4.323514
  C      -8.237002     -2.854069      4.325629
  C      -8.703586     -2.416576      5.666801
  O      -9.520621     -1.540762      5.890162
  C      -8.869427     -2.521619      3.100049
  C     -10.167375     -1.798579      2.987621
  O     -10.593688     -1.391619      1.916379
  C      -8.247924     -2.938685      1.924506
  C      -7.047613     -3.663264      1.903770
  C      -6.442015     -3.797946      0.567105
  O      -5.320462     -4.215555      0.305454
  C      -2.045275     -5.379681      6.660660
  C      -0.805080     -5.781962      7.234744
  C      -0.445007     -5.437143      8.524440
  C       0.894931     -5.922526      9.000136
  O       1.829431     -6.082019      8.233991
  C      -1.348286     -4.717229      9.365470
  C      -0.972847     -4.228889     10.700002
  O       0.169268     -4.219124     11.137793
  C      -2.611067     -4.423710      8.871226
  C      -2.976124     -4.720442      7.544627
  C      -4.344827     -4.613821      7.158793
  O      -4.774266     -4.768895      5.991477
  H      -2.292461     -2.205144      0.040007
  H      -3.117989      0.924140     -1.503749
  H      -4.343545      2.693858      1.681266
  H      -4.543904      0.923115      3.151668
  H      -4.970320     -0.623364      4.679160
  H      -6.622691     -3.904947      5.274428
  H      -8.196209     -2.953856      6.507579
  H     -10.739987     -1.661980      3.926230
  H      -8.715822     -2.656932      0.976807
  H      -7.100307     -3.414542     -0.248472
  H      -0.072990     -6.332702      6.644702
  H       0.970241     -6.173753     10.077325
  H      -1.824195     -3.831021     11.304341
  H      -3.343617     -3.936081      9.521559
  H      -5.088637     -4.455922      7.961766
  N      -1.756162     -3.011466      4.961272
  H      -1.858762     -2.759809      5.949558
  H      -1.695159     -2.134791      4.435512
  H      -0.845900     -3.471206      4.870685
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.222574587861
  N      -2.875018     -3.327709      2.422113
  C      -2.169277     -4.139435      1.417590
  C      -1.778994     -5.469127      2.014496
  N      -2.918274     -6.028630      2.789605
  C      -4.034360     -6.421604      1.873408
  C      -5.352086     -6.154685      2.561203
  N      -5.295055     -4.848271      3.228341
  Mo     -3.551058     -4.329217      4.145445
  N      -2.363534     -5.642335      5.369885
  C      -1.626816     -6.731529      4.725589
  C      -2.482010     -7.207585      3.581914
  H      -1.469001     -7.559545      5.432872
  H      -0.628008     -6.410488      4.381129
  H      -3.385970     -7.693433      3.973536
  H      -1.949992     -7.921731      2.932584
  H      -6.170051     -6.195704      1.828867
  H      -5.569899     -6.922041      3.326958
  H      -3.983843     -5.804472      0.974429
  H      -3.916792     -7.478089      1.588797
  H      -1.250606     -3.632745      1.083590
  H      -2.811760     -4.267680      0.532273
  H      -0.931870     -5.339967      2.700335
  H      -1.472033     -6.177134      1.226892
  C      -3.140272     -2.052038      2.057641
  C      -2.748302     -1.550197      0.776413
  C      -2.939867     -0.243745      0.380748
  C      -2.547249      0.096689     -1.026817
  O      -1.693097     -0.531479     -1.629916
  C      -3.572140      0.695963      1.258092
  C      -3.689588      2.131763      0.963471
  O      -3.127419      2.704051      0.040796
  C      -4.027464      0.233056      2.474831
  C      -3.847435     -1.106763      2.908277
  C      -4.430132     -1.422578      4.148919
  O      -4.432833     -2.559796      4.729114
  C      -6.442449     -4.055660      3.143508
  C      -7.068217     -3.616691      4.324728
  C      -8.240416     -2.858562      4.327472
  C      -8.707548     -2.422582      5.668965
  O      -9.524194     -1.546461      5.892562
  C      -8.872702     -2.524888      3.102177
  C     -10.171129     -1.802628      2.990531
  O     -10.596336     -1.392304      1.920139
  C      -8.250551     -2.939908      1.926263
  C      -7.049812     -3.663770      1.904973
  C      -6.443657     -3.796467      0.568339
  O      -5.321904     -4.213436      0.306585
  C      -2.045192     -5.378164      6.659506
  C      -0.804491     -5.779827      7.233026
  C      -0.444088     -5.434934      8.522570
  C       0.896479     -5.919187      8.997751
  O       1.831041     -6.077006      8.231375
  C      -1.347395     -4.715754      9.364105
  C      -0.971140     -4.227269     10.698305
  O       0.171363     -4.217536     11.135109
  C      -2.610590     -4.422911      8.870503
  C      -2.976002     -4.719543      7.543988
  C      -4.344777     -4.613415      7.158378
  O      -4.774004     -4.767249      5.990816
  H      -2.289558     -2.205802      0.040117
  H      -3.107679      0.925551     -1.503395
  H      -4.334053      2.695613      1.682039
  H      -4.539414      0.924654      3.150358
  H      -4.972380     -0.622452      4.675524
  H      -6.625489     -3.909361      5.275393
  H      -8.201032     -2.960979      6.509503
  H     -10.744659     -1.668846      3.928986
  H      -8.718245     -2.657158      0.978769
  H      -7.101484     -3.411835     -0.247032
  H      -0.072408     -6.329958      6.642421
  H       0.971761     -6.172420     10.074494
  H      -1.822148     -3.830175     11.303599
  H      -3.343117     -3.935814      9.521254
  H      -5.088790     -4.456957      7.961416
  N      -1.760351     -3.008358      4.963383
  H      -1.866732     -2.756139      5.951101
  H      -1.699366     -2.132115      4.436920
  H      -0.849046     -3.466630      4.876068
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.222576773173
  N      -2.874679     -3.328048      2.421638
  C      -2.170093     -4.140135      1.416559
  C      -1.779741     -5.469621      2.013685
  N      -2.919007     -6.028627      2.789415
  C      -4.035226     -6.422009      1.873552
  C      -5.352888     -6.155385      2.561475
  N      -5.296176     -4.849128      3.228715
  Mo     -3.551764     -4.328810      4.145006
  N      -2.363063     -5.641337      5.369151
  C      -1.626474     -6.730465      4.724728
  C      -2.482898     -7.207269      3.582275
  H      -1.467016     -7.557807      5.432392
  H      -0.628434     -6.408913      4.378602
  H      -3.387032     -7.691931      3.974956
  H      -1.951870     -7.922344      2.933151
  H      -6.170800     -6.196561      1.829077
  H      -5.570485     -6.923146      3.326903
  H      -3.984782     -5.805416      0.974220
  H      -3.917671     -7.478686      1.589554
  H      -1.251562     -3.633518      1.082154
  H      -2.813378     -4.268402      0.531861
  H      -0.932425     -5.340265      2.699178
  H      -1.473436     -6.178217      1.226364
  C      -3.139341     -2.052079      2.057362
  C      -2.747008     -1.550284      0.776232
  C      -2.936719     -0.243382      0.381057
  C      -2.543169      0.097255     -1.026280
  O      -1.689652     -0.531782     -1.629348
  C      -3.567765      0.696795      1.258613
  C      -3.683324      2.132943      0.964746
  O      -3.120576      2.704888      0.042248
  C      -4.024219      0.233800      2.474930
  C      -3.846164     -1.106427      2.907908
  C      -4.431094     -1.422208      4.147560
  O      -4.435463     -2.559689      4.727188
  C      -6.444046     -4.057059      3.144015
  C      -7.069789     -3.618544      4.325431
  C      -8.242182     -2.860691      4.328270
  C      -8.709281     -2.424630      5.669788
  O      -9.525125     -1.547684      5.893067
  C      -8.874536     -2.526950      3.103036
  C     -10.173119     -1.804941      2.991623
  O     -10.597999     -1.393527      1.921527
  C      -8.252297     -2.941536      1.927056
  C      -7.051331     -3.665067      1.905618
  C      -6.444976     -3.797114      0.569001
  O      -5.323047     -4.213599      0.307342
  C      -2.044929     -5.377236      6.658853
  C      -0.803839     -5.778277      7.232060
  C      -0.443551     -5.433491      8.521640
  C       0.897527     -5.916619      8.996622
  O       1.832131     -6.073486      8.230150
  C      -1.347227     -4.715326      9.363560
  C      -0.970620     -4.226637     10.697579
  O       0.172230     -4.216096     11.133442
  C      -2.610696     -4.423188      8.870255
  C      -2.976021     -4.719452      7.543644
  C      -4.344720     -4.613853      7.157788
  O      -4.773296     -4.766680      5.989834
  H      -2.289249     -2.206059      0.039489
  H      -3.102030      0.927320     -1.502601
  H      -4.326677      2.697221      1.683965
  H      -4.535801      0.925757      3.150367
  H      -4.973666     -0.621973      4.673652
  H      -6.626877     -3.911206      5.276006
  H      -8.203314     -2.963250      6.510475
  H     -10.746841     -1.671858      3.930062
  H      -8.720007     -2.658739      0.979586
  H      -7.102613     -3.412268     -0.246410
  H      -0.071486     -6.327575      6.641023
  H       0.972595     -6.171514     10.073003
  H      -1.821616     -3.830972     11.303791
  H      -3.343482     -3.936865      9.521290
  H      -5.089262     -4.458726      7.960567
  N      -1.762806     -3.006301      4.964558
  H      -1.872410     -2.753619      5.951765
  H      -1.701125     -2.130613      4.437322
  H      -0.851202     -3.464428      4.880069
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668084-Vrft/orca E -6314.222577415570
  N      -2.874851     -3.328055      2.421158
  C      -2.171441     -4.140202      1.415316
  C      -1.780155     -5.469391      2.012456
  N      -2.918680     -6.028546      2.789273
  C      -4.035228     -6.422773      1.874098
  C      -5.352788     -6.155819      2.562203
  N      -5.296147     -4.849202      3.228695
  Mo     -3.551529     -4.328626      4.144919
  N      -2.362360     -5.640962      5.369033
  C      -1.624900     -6.729198      4.724155
  C      -2.481700     -7.206794      3.582368
  H      -1.463627     -7.556203      5.431772
  H      -0.627637     -6.406372      4.376993
  H      -3.385584     -7.691311      3.975819
  H      -1.950967     -7.922091      2.933254
  H      -6.170765     -6.197496      1.829889
  H      -5.570189     -6.923210      3.328057
  H      -3.985103     -5.807014      0.974176
  H      -3.917577     -7.479707      1.591096
  H      -1.253449     -3.633298      1.079909
  H      -2.815773     -4.268850      0.531455
  H      -0.932298     -5.339641      2.697154
  H      -1.474530     -6.178120      1.224998
  C      -3.139542     -2.051975      2.057318
  C      -2.748521     -1.550377      0.775730
  C      -2.937534     -0.243246      0.381003
  C      -2.545600      0.097189     -1.026829
  O      -1.693493     -0.532581     -1.631135
  C      -3.566562      0.697397      1.259547
  C      -3.681051      2.133767      0.966224
  O      -3.118814      2.705418      0.043246
  C      -4.022131      0.234465      2.476226
  C      -3.844873     -1.106024      2.908724
  C      -4.429196     -1.421644      4.148679
  O      -4.434425     -2.559385      4.727864
  C      -6.444028     -4.057193      3.143804
  C      -7.069119     -3.617689      4.325245
  C      -8.241449     -2.859772      4.328010
  C      -8.707781     -2.422425      5.669380
  O      -9.523121     -1.544923      5.892310
  C      -8.874463     -2.527157      3.102797
  C     -10.173110     -1.805252      2.991410
  O     -10.598955     -1.395402      1.921100
  C      -8.252915     -2.942840      1.926863
  C      -7.051877     -3.666304      1.905386
  C      -6.446048     -3.799160      0.568632
  O      -5.323926     -4.215120      0.306940
  C      -2.044927     -5.377149      6.658945
  C      -0.803689     -5.777466      7.232377
  C      -0.444204     -5.433016      8.522272
  C       0.897116     -5.915214      8.997532
  O       1.832051     -6.071263      8.231308
  C      -1.348819     -4.716071      9.364226
  C      -0.973002     -4.227601     10.698576
  O       0.169809     -4.215851     11.134492
  C      -2.612290     -4.424616      8.870565
  C      -2.976818     -4.720388      7.543626
  C      -4.345273     -4.615276      7.156948
  O      -4.772853     -4.767596      5.988520
  H      -2.292465     -2.206399      0.038132
  H      -3.104247      0.927875     -1.502297
  H      -4.323068      2.698408      1.686349
  H      -4.532437      0.926754      3.152295
  H      -4.970655     -0.621146      4.675502
  H      -6.625807     -3.909717      5.275815
  H      -8.201478     -2.960352      6.510312
  H     -10.746152     -1.671031      3.930107
  H      -8.721182     -2.660988      0.979385
  H      -7.104166     -3.415281     -0.246839
  H      -0.070666     -6.325800      6.641275
  H       0.971937     -6.170605     10.073816
  H      -1.824528     -3.833306     11.304926
  H      -3.345713     -3.939177      9.521543
  H      -5.090578     -4.461019      7.959170
  N      -1.761877     -3.006583      4.963680
  H      -1.872002     -2.753973      5.950833
  H      -1.699523     -2.131049      4.436304
  H      -0.850680     -3.465542      4.879590
