92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5866.975866113536
  N      -3.305056     -3.612263      2.253863
  C      -2.886477     -4.555800      1.229242
  C      -2.604955     -5.975486      1.795654
  N      -3.628922     -6.355175      2.776676
  C      -4.875708     -6.797346      2.131206
  C      -6.089324     -6.511155      3.031493
  N      -5.969033     -5.169224      3.585895
  Mo     -4.097655     -4.549419      3.874003
  N      -3.151985     -5.488029      5.442202
  C      -2.398746     -6.611457      4.947057
  C      -3.139181     -7.314394      3.777023
  H      -2.213179     -7.377303      5.726110
  H      -1.385054     -6.306837      4.587612
  H      -4.009835     -7.821085      4.204147
  H      -2.481572     -8.071523      3.332317
  H      -6.997944     -6.627042      2.425199
  H      -6.140298     -7.268459      3.839569
  H      -4.994403     -6.195029      1.229656
  H      -4.839295     -7.858565      1.859320
  H      -1.997757     -4.217809      0.687656
  H      -3.699561     -4.623421      0.493700
  H      -1.639521     -5.963543      2.315861
  H      -2.544029     -6.702106      0.975484
  C      -0.343870     -3.593797      3.824009
  N      -1.715624     -3.140572      3.980322
  C      -2.398050     -2.609472      2.734634
  C      -1.449042     -1.940199      1.721283
  C      -2.177426     -1.293878      0.564679
  C      -3.305584     -0.504661      0.762756
  C      -3.918819      0.129332     -0.306128
  C      -3.408390     -0.009367     -1.586601
  C      -2.287484     -0.794614     -1.795008
  C      -1.679999     -1.433126     -0.726573
  C      -6.642606     -6.196126      6.672361
  N      -6.233078     -5.009270      5.942800
  C      -6.892562     -4.771485      4.618737
  C      -8.324570     -5.309799      4.466801
  C      -9.371824     -4.665775      5.351387
  C     -10.679609     -5.138649      5.251823
  C     -11.695102     -4.592738      6.014921
  C     -11.419797     -3.559868      6.897448
  C     -10.125280     -3.084475      7.007912
  C      -9.105913     -3.631807      6.239520
  C      -3.904956     -4.589882      8.497890
  N      -3.631715     -3.965804      7.217760
  C      -2.562072     -4.542832      6.388848
  C      -1.337158     -5.015356      7.178364
  C      -0.665953     -3.916757      7.974318
  C      -0.009224     -4.245240      9.158014
  C       0.670590     -3.288750      9.892061
  C       0.702818     -1.975405      9.453259
  C       0.048958     -1.632498      8.282069
  C      -0.627979     -2.593971      7.544309
  H      -0.195774     -4.298194      2.991457
  H      -0.035117     -4.089822      4.748755
  H       0.325493     -2.744326      3.674473
  H      -2.325291     -3.975480      3.981945
  H      -3.022451     -1.794535      3.123533
  H      -0.710472     -2.649818      1.339577
  H      -0.900344     -1.171168      2.280358
  H      -3.707727     -0.382456      1.768181
  H      -4.789227      0.740259     -0.124622
  H      -3.880846      0.498412     -2.411500
  H      -1.876576     -0.906432     -2.785305
  H      -0.798232     -2.035316     -0.888799
  H      -6.029345     -6.266128      7.573835
  H      -7.683932     -6.114661      6.986865
  H      -6.521193     -7.134006      6.108695
  H      -5.298058     -5.178757      5.548977
  H      -6.965780     -3.671519      4.539253
  H      -8.601596     -5.133241      3.421717
  H      -8.336050     -6.391691      4.628148
  H     -10.890395     -5.941356      4.561807
  H     -12.699455     -4.972435      5.918727
  H     -12.204805     -3.127033      7.495551
  H      -9.887616     -2.282071      7.689937
  H      -8.090075     -3.249104      6.349053
  H      -3.135950     -4.336486      9.231810
  H      -3.974210     -5.690078      8.446324
  H      -4.859095     -4.204185      8.864044
  H      -4.405375     -4.223821      6.630716
  H      -2.254018     -3.706345      5.794827
  H      -0.601233     -5.418894      6.466556
  H      -1.592267     -5.842928      7.854012
  H      -0.032213     -5.271073      9.495872
  H       1.176794     -3.573478     10.800381
  H       1.233351     -1.223398     10.014013
  H       0.061489     -0.615139      7.922150
  H      -1.133329     -2.298784      6.621575
  N      -4.802249     -3.079205      5.244739
  N      -5.216404     -2.215022      6.050449
  H      -6.231402     -2.085855      5.974490
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.018194388079
  N      -3.334933     -3.580675      2.190730
  C      -2.871141     -4.543526      1.193920
  C      -2.546050     -5.928413      1.805528
  N      -3.577129     -6.312989      2.792247
  C      -4.811433     -6.812979      2.143129
  C      -6.039852     -6.541731      3.025255
  N      -5.967907     -5.176416      3.542892
  Mo     -4.118935     -4.489515      3.829634
  N      -3.163975     -5.379267      5.451562
  C      -2.374068     -6.498458      4.976468
  C      -3.073460     -7.234321      3.821366
  H      -2.194149     -7.254932      5.764221
  H      -1.361333     -6.176505      4.642621
  H      -3.940263     -7.754233      4.246583
  H      -2.391590     -7.985249      3.398659
  H      -6.940632     -6.702948      2.414611
  H      -6.075186     -7.276711      3.853393
  H      -4.939005     -6.239984      1.219704
  H      -4.736551     -7.881505      1.900938
  H      -1.987882     -4.189415      0.649733
  H      -3.673484     -4.663501      0.450036
  H      -1.586187     -5.871207      2.336298
  H      -2.452389     -6.679926      1.007502
  C      -0.375986     -3.404471      3.784692
  N      -1.769761     -2.991471      3.911122
  C      -2.461107     -2.527103      2.642961
  C      -1.524248     -1.868027      1.617161
  C      -2.256372     -1.287032      0.426974
  C      -3.414360     -0.520601      0.578221
  C      -4.033313      0.053737     -0.527202
  C      -3.499892     -0.122257     -1.799887
  C      -2.349172     -0.884944     -1.962382
  C      -1.735742     -1.463709     -0.856375
  C      -6.670915     -6.161818      6.661365
  N      -6.282246     -4.975018      5.907408
  C      -6.926038     -4.779119      4.567030
  C      -8.335251     -5.354363      4.432966
  C      -9.348281     -4.692724      5.341287
  C     -10.671776     -5.143119      5.294357
  C     -11.649849     -4.566439      6.093180
  C     -11.318803     -3.527787      6.959832
  C     -10.005898     -3.077915      7.020663
  C      -9.024369     -3.654800      6.216367
  C      -3.912719     -4.621879      8.592162
  N      -3.609473     -3.925169      7.352653
  C      -2.559719     -4.478508      6.465743
  C      -1.363939     -5.047212      7.233348
  C      -0.661566     -4.027075      8.104687
  C      -0.031591     -4.456340      9.276418
  C       0.676716     -3.570532     10.079526
  C       0.764690     -2.228805      9.723336
  C       0.137444     -1.786879      8.564191
  C      -0.567701     -2.677270      7.758012
  H      -0.187473     -4.133753      2.978607
  H      -0.058937     -3.855378      4.731903
  H       0.261645     -2.532296      3.611763
  H      -2.344136     -3.849669      3.937764
  H      -3.117796     -1.720075      2.999557
  H      -0.758596     -2.570535      1.268623
  H      -1.003242     -1.062359      2.154582
  H      -3.835814     -0.368235      1.572586
  H      -4.928593      0.649043     -0.382450
  H      -3.978170      0.339617     -2.656222
  H      -1.919784     -1.025542     -2.948177
  H      -0.830000     -2.049532     -0.984260
  H      -6.070095     -6.194679      7.576378
  H      -7.722220     -6.099459      6.957786
  H      -6.516376     -7.112700      6.123210
  H      -5.334231     -5.123934      5.532435
  H      -7.033791     -3.685340      4.462991
  H      -8.627933     -5.201248      3.385234
  H      -8.340735     -6.436532      4.613684
  H     -10.927348     -5.951588      4.616089
  H     -12.670936     -4.927310      6.038050
  H     -12.076884     -3.072312      7.586736
  H      -9.726543     -2.273911      7.694007
  H      -7.989798     -3.299299      6.293888
  H      -3.132534     -4.453859      9.343013
  H      -4.040011     -5.714334      8.473431
  H      -4.856468     -4.204604      8.972347
  H      -4.411399     -4.106103      6.768887
  H      -2.208740     -3.611451      5.925380
  H      -0.634967     -5.434105      6.503766
  H      -1.659831     -5.906626      7.852308
  H      -0.097912     -5.505207      9.551628
  H       1.162255     -3.932155     10.979264
  H       1.318648     -1.530570     10.340585
  H       0.193992     -0.744159      8.269158
  H      -1.049232     -2.305676      6.850812
  N      -4.844140     -2.975752      5.076866
  N      -5.255260     -2.074229      5.787882
  H      -6.279630     -1.945963      5.700557
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.044826345757
  N      -3.346894     -3.559019      2.171985
  C      -2.873741     -4.532300      1.175983
  C      -2.525277     -5.896983      1.802483
  N      -3.557401     -6.282280      2.805508
  C      -4.796762     -6.805069      2.162993
  C      -6.016642     -6.539826      3.049212
  N      -5.956467     -5.162977      3.550107
  Mo     -4.115407     -4.450212      3.822953
  N      -3.155759     -5.316194      5.448405
  C      -2.350437     -6.446804      4.987576
  C      -3.043100     -7.194554      3.851217
  H      -2.175267     -7.194405      5.782945
  H      -1.340541     -6.124015      4.661413
  H      -3.911318     -7.714546      4.279790
  H      -2.360319     -7.949213      3.431203
  H      -6.920900     -6.715786      2.444787
  H      -6.043246     -7.263516      3.886135
  H      -4.933144     -6.245448      1.228803
  H      -4.706614     -7.876833      1.931959
  H      -1.998939     -4.168479      0.621306
  H      -3.677944     -4.674025      0.435069
  H      -1.563408     -5.823726      2.330430
  H      -2.426311     -6.662827      1.015380
  C      -0.358654     -3.299675      3.750338
  N      -1.765238     -2.904961      3.872495
  C      -2.477779     -2.474827      2.599076
  C      -1.555955     -1.830891      1.557664
  C      -2.294353     -1.285134      0.353744
  C      -3.463559     -0.522127      0.483795
  C      -4.090256      0.017637     -0.640295
  C      -3.554691     -0.189937     -1.913080
  C      -2.392783     -0.949060     -2.055240
  C      -1.771420     -1.492716     -0.929372
  C      -6.687096     -6.143823      6.691787
  N      -6.302150     -4.953070      5.930313
  C      -6.935879     -4.766497      4.577213
  C      -8.332780     -5.357535      4.434274
  C      -9.357518     -4.704662      5.342699
  C     -10.684309     -5.157758      5.280178
  C     -11.674819     -4.589309      6.078664
  C     -11.353964     -3.556317      6.963393
  C     -10.037879     -3.104474      7.043428
  C      -9.044276     -3.672296      6.239457
  C      -3.909782     -4.630787      8.608112
  N      -3.588717     -3.880359      7.395057
  C      -2.539802     -4.435308      6.495088
  C      -1.372108     -5.060405      7.260717
  C      -0.650389     -4.086510      8.170024
  C      -0.051240     -4.569748      9.342066
  C       0.674906     -3.725829     10.182439
  C       0.811715     -2.373385      9.863938
  C       0.214968     -1.878499      8.703844
  C      -0.507624     -2.726805      7.861564
  H      -0.150387     -4.042790      2.958282
  H      -0.032412     -3.724513      4.708939
  H       0.258440     -2.413787      3.559183
  H      -2.312750     -3.775660      3.919501
  H      -3.147389     -1.672013      2.946594
  H      -0.782249     -2.534846      1.221170
  H      -1.039010     -1.008185      2.076659
  H      -3.888654     -0.343748      1.473179
  H      -4.995505      0.611724     -0.513361
  H      -4.039903      0.244517     -2.786866
  H      -1.961462     -1.114444     -3.042609
  H      -0.856411     -2.077386     -1.043187
  H      -6.095480     -6.163394      7.615626
  H      -7.744810     -6.085344      6.976208
  H      -6.519988     -7.101625      6.165278
  H      -5.343357     -5.098951      5.571866
  H      -7.057885     -3.677063      4.461265
  H      -8.619630     -5.208013      3.381139
  H      -8.336177     -6.443072      4.613139
  H     -10.936128     -5.963164      4.587782
  H     -12.700032     -4.953082      6.009626
  H     -12.124051     -3.108533      7.591089
  H      -9.768343     -2.306212      7.735568
  H      -8.011380     -3.321117      6.342012
  H      -3.120741     -4.520056      9.363794
  H      -4.076297     -5.715112      8.447808
  H      -4.841766     -4.196608      9.004277
  H      -4.418361     -3.996256      6.815434
  H      -2.152778     -3.555496      5.974947
  H      -0.643991     -5.450526      6.531622
  H      -1.704823     -5.926983      7.852263
  H      -0.155535     -5.627795      9.590735
  H       1.136410     -4.128176     11.084351
  H       1.380157     -1.707673     10.513147
  H       0.310424     -0.824836      8.440092
  H      -0.963736     -2.315093      6.959438
  N      -4.793609     -2.932582      4.969592
  N      -5.171186     -2.015322      5.621926
  H      -6.201734     -1.847558      5.558961
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.064034035810
  N      -3.355979     -3.540531      2.163135
  C      -2.876907     -4.520522      1.167767
  C      -2.508036     -5.869401      1.805433
  N      -3.538298     -6.255527      2.819976
  C      -4.780607     -6.794968      2.184742
  C      -5.992926     -6.534917      3.076536
  N      -5.942483     -5.149591      3.563705
  Mo     -4.110431     -4.415886      3.823151
  N      -3.146931     -5.260862      5.440029
  C      -2.327885     -6.399452      4.993652
  C      -3.016311     -7.161849      3.875192
  H      -2.154826     -7.134399      5.799719
  H      -1.320549     -6.074107      4.671352
  H      -3.884880     -7.681917      4.305125
  H      -2.334981     -7.919104      3.455176
  H      -6.900493     -6.721331      2.478865
  H      -6.012850     -7.249427      3.920659
  H      -4.923736     -6.246662      1.243505
  H      -4.677002     -7.867993      1.961363
  H      -2.011507     -4.146640      0.603971
  H      -3.682727     -4.678597      0.431215
  H      -1.545366     -5.783977      2.331064
  H      -2.405576     -6.646760      1.028916
  C      -0.339766     -3.199084      3.718908
  N      -1.756371     -2.824813      3.839785
  C      -2.491181     -2.428304      2.563847
  C      -1.583904     -1.801338      1.505451
  C      -2.328997     -1.290388      0.290814
  C      -3.504901     -0.531755      0.403364
  C      -4.139939     -0.027110     -0.733922
  C      -3.607202     -0.266275     -2.004362
  C      -2.438513     -1.021034     -2.129581
  C      -1.808636     -1.528870     -0.989693
  C      -6.710567     -6.127270      6.711262
  N      -6.316855     -4.934202      5.952412
  C      -6.936424     -4.752274      4.590464
  C      -8.325860     -5.350618      4.437136
  C      -9.357285     -4.704719      5.345283
  C     -10.686976     -5.150895      5.265642
  C     -11.683775     -4.588151      6.063350
  C     -11.366746     -3.568243      6.966611
  C     -10.047282     -3.124968      7.066386
  C      -9.047691     -3.686528      6.263054
  C      -3.891478     -4.682007      8.611647
  N      -3.576112     -3.869973      7.430272
  C      -2.528097     -4.399407      6.513643
  C      -1.376889     -5.060878      7.271462
  C      -0.650176     -4.127060      8.218875
  C      -0.074728     -4.658013      9.383688
  C       0.655303     -3.852449     10.260447
  C       0.819747     -2.491743      9.986611
  C       0.246595     -1.949736      8.833430
  C      -0.479825     -2.759499      7.955475
  H      -0.115541     -3.953171      2.940525
  H      -0.005571     -3.598500      4.686516
  H       0.257375     -2.302460      3.509937
  H      -2.275786     -3.708568      3.907639
  H      -3.171940     -1.631385      2.903612
  H      -0.804707     -2.506354      1.180277
  H      -1.069295     -0.963525      2.004007
  H      -3.930161     -0.327622      1.387995
  H      -5.050969      0.564518     -0.622350
  H      -4.099380      0.139644     -2.890225
  H      -2.009595     -1.211129     -3.115652
  H      -0.888572     -2.111418     -1.091831
  H      -6.133454     -6.141862      7.644767
  H      -7.773871     -6.067329      6.978122
  H      -6.535008     -7.088184      6.191839
  H      -5.349522     -5.081524      5.617964
  H      -7.064635     -3.665300      4.465543
  H      -8.609558     -5.199275      3.382058
  H      -8.329887     -6.438068      4.611772
  H     -10.939207     -5.946601      4.559075
  H     -12.711814     -4.946574      5.979646
  H     -12.142965     -3.126229      7.594214
  H      -9.782689     -2.338998      7.776941
  H      -8.013537     -3.348553      6.389440
  H      -3.093836     -4.611599      9.363966
  H      -4.069385     -5.756750      8.404394
  H      -4.818237     -4.260306      9.033615
  H      -4.424140     -3.937019      6.864549
  H      -2.124697     -3.506467      6.016364
  H      -0.645686     -5.440233      6.540388
  H      -1.730464     -5.938954      7.833438
  H      -0.200607     -5.722694      9.600165
  H       1.097863     -4.290642     11.157452
  H       1.390952     -1.856508     10.666383
  H       0.364522     -0.887935      8.606867
  H      -0.917449     -2.311065      7.062183
  N      -4.738965     -2.907563      4.867066
  N      -5.099378     -1.959369      5.485889
  H      -6.126173     -1.747286      5.446939
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.077782021023
  N      -3.359855     -3.524497      2.169910
  C      -2.883532     -4.505616      1.169581
  C      -2.498498     -5.846773      1.809291
  N      -3.522218     -6.236229      2.833009
  C      -4.769060     -6.782251      2.207302
  C      -5.971685     -6.526806      3.110589
  N      -5.925334     -5.137298      3.591991
  Mo     -4.100053     -4.390408      3.836033
  N      -3.128043     -5.222222      5.429951
  C      -2.302680     -6.368336      4.992062
  C      -2.993814     -7.142469      3.888652
  H      -2.128787     -7.089921      5.808683
  H      -1.298313     -6.041766      4.666738
  H      -3.861551     -7.662152      4.320668
  H      -2.317966     -7.901926      3.462958
  H      -6.884889     -6.715561      2.521854
  H      -5.985628     -7.237360      3.957686
  H      -4.920118     -6.239540      1.263840
  H      -4.657566     -7.855020      1.984570
  H      -2.028427     -4.121891      0.596815
  H      -3.693812     -4.670836      0.439718
  H      -1.533748     -5.755470      2.330255
  H      -2.397364     -6.630367      1.038638
  C      -0.312648     -3.110593      3.688088
  N      -1.736686     -2.758363      3.816221
  C      -2.497354     -2.389774      2.543976
  C      -1.606292     -1.779921      1.466047
  C      -2.362680     -1.299055      0.246721
  C      -3.541092     -0.543449      0.351503
  C      -4.189511     -0.070282     -0.791494
  C      -3.668678     -0.339124     -2.061017
  C      -2.497289     -1.090936     -2.178685
  C      -1.853837     -1.566473     -1.032595
  C      -6.733871     -6.125447      6.731075
  N      -6.323551     -4.928852      5.983855
  C      -6.927830     -4.739717      4.616246
  C      -8.314741     -5.337140      4.444571
  C      -9.359276     -4.696156      5.342103
  C     -10.689384     -5.134484      5.233998
  C     -11.698043     -4.576057      6.019653
  C     -11.392958     -3.568090      6.940021
  C     -10.072887     -3.133577      7.068834
  C      -9.061509     -3.690757      6.277684
  C      -3.875407     -4.725142      8.601950
  N      -3.555623     -3.868656      7.449106
  C      -2.508840     -4.375922      6.523707
  C      -1.368756     -5.061177      7.276579
  C      -0.643667     -4.157146      8.254071
  C      -0.089171     -4.722679      9.412632
  C       0.637796     -3.946674     10.318118
  C       0.820062     -2.581679     10.080202
  C       0.267940     -2.005486      8.933161
  C      -0.455569     -2.785558      8.026948
  H      -0.078758     -3.871229      2.919078
  H       0.031947     -3.489098      4.660560
  H       0.265985     -2.205363      3.463114
  H      -2.227818     -3.655620      3.904786
  H      -3.185820     -1.599570      2.881419
  H      -0.825403     -2.486526      1.147409
  H      -1.089659     -0.930497      1.943120
  H      -3.959233     -0.315451      1.334092
  H      -5.102895      0.519727     -0.687733
  H      -4.171759      0.040793     -2.952653
  H      -2.077936     -1.304303     -3.164485
  H      -0.932144     -2.148076     -1.130107
  H      -6.172893     -6.143931      7.674307
  H      -7.801601     -6.061930      6.979047
  H      -6.552998     -7.085499      6.211951
  H      -5.347740     -5.080504      5.678107
  H      -7.054258     -3.653443      4.487139
  H      -8.591008     -5.180638      3.388036
  H      -8.321444     -6.426074      4.611872
  H     -10.934947     -5.920910      4.514075
  H     -12.726394     -4.928631      5.913319
  H     -12.179329     -3.130136      7.558366
  H      -9.819528     -2.358111      7.795329
  H      -8.027645     -3.364613      6.431745
  H      -3.073633     -4.690627      9.351991
  H      -4.067157     -5.788648      8.354611
  H      -4.795722     -4.311176      9.043819
  H      -4.414823     -3.885273      6.894970
  H      -2.094746     -3.475466      6.044243
  H      -0.632324     -5.429769      6.546162
  H      -1.736232     -5.947689      7.814952
  H      -0.229508     -5.790824      9.603388
  H       1.063247     -4.410749     11.210810
  H       1.388165     -1.969947     10.784217
  H       0.400407     -0.939073      8.736967
  H      -0.877622     -2.309442      7.140609
  N      -4.676097     -2.897498      4.796907
  N      -5.025509     -1.922445      5.401427
  H      -6.042660     -1.683539      5.376455
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.087479103880
  N      -3.354441     -3.509968      2.187777
  C      -2.892077     -4.489158      1.178054
  C      -2.498804     -5.830201      1.812590
  N      -3.512716     -6.222413      2.843760
  C      -4.767045     -6.763233      2.229797
  C      -5.957026     -6.509489      3.149566
  N      -5.907297     -5.119790      3.632727
  Mo     -4.083812     -4.369600      3.858860
  N      -3.098385     -5.199017      5.419683
  C      -2.276480     -6.353194      4.984128
  C      -2.979694     -7.133660      3.893112
  H      -2.099969     -7.062264      5.810091
  H      -1.275004     -6.029226      4.648608
  H      -3.845948     -7.650695      4.330130
  H      -2.313969     -7.896248      3.457233
  H      -6.878466     -6.692094      2.571990
  H      -5.965679     -7.221348      3.995436
  H      -4.926839     -6.220587      1.288141
  H      -4.656229     -7.835108      2.001916
  H      -2.046006     -4.100002      0.596422
  H      -3.710079     -4.651584      0.456771
  H      -1.530278     -5.739599      2.326377
  H      -2.404815     -6.615737      1.043279
  C      -0.274695     -3.038700      3.654053
  N      -1.703169     -2.707402      3.797701
  C      -2.491245     -2.359808      2.534523
  C      -1.617209     -1.769318      1.434075
  C      -2.389082     -1.312957      0.215466
  C      -3.565179     -0.555650      0.321518
  C      -4.231838     -0.109528     -0.820897
  C      -3.732480     -0.408684     -2.091431
  C      -2.563178     -1.162261     -2.210304
  C      -1.901177     -1.609849     -1.064597
  C      -6.759663     -6.129086      6.753592
  N      -6.324716     -4.930275      6.023547
  C      -6.912334     -4.722238      4.652984
  C      -8.300391     -5.311573      4.454099
  C      -9.365979     -4.681758      5.334891
  C     -10.693371     -5.111925      5.180839
  C     -11.721709     -4.564249      5.946806
  C     -11.439703     -3.575014      6.893294
  C     -10.122612     -3.149587      7.067687
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  C      -3.856692     -4.770589      8.583120
  N      -3.528050     -3.879391      7.458300
  C      -2.482906     -4.364270      6.528167
  C      -1.347185     -5.061946      7.276488
  C      -0.630840     -4.176972      8.277618
  C      -0.091089     -4.764524      9.431330
  C       0.626171     -4.007138     10.358860
  C       0.813157     -2.639128     10.148529
  C       0.275917     -2.041228      9.006356
  C      -0.438197     -2.802601      8.078390
  H      -0.038606     -3.803245      2.890296
  H       0.083862     -3.401049      4.627377
  H       0.288321     -2.127536      3.414221
  H      -2.168609     -3.616852      3.907770
  H      -3.182482     -1.573925      2.873250
  H      -0.839344     -2.480075      1.118129
  H      -1.093029     -0.912019      1.888149
  H      -3.967941     -0.303786      1.304712
  H      -5.143473      0.482288     -0.717567
  H      -4.250311     -0.051580     -2.983343
  H      -2.160943     -1.399419     -3.197177
  H      -0.981958     -2.194206     -1.163882
  H      -6.215816     -6.158743      7.706299
  H      -7.830827     -6.058076      6.982208
  H      -6.577501     -7.086011      6.230001
  H      -5.340589     -5.088646      5.749966
  H      -7.029376     -3.634780      4.526880
  H      -8.563477     -5.142201      3.396529
  H      -8.310392     -6.402471      4.606198
  H     -10.922566     -5.883305      4.440273
  H     -12.747287     -4.910511      5.804658
  H     -12.241840     -3.145741      7.496243
  H      -9.888595     -2.389779      7.816147
  H      -8.061617     -3.382472      6.489128
  H      -3.053890     -4.767970      9.332003
  H      -4.060222     -5.822340      8.298992
  H      -4.770692     -4.364941      9.042345
  H      -4.391307     -3.842525      6.913092
  H      -2.065556     -3.458715      6.062110
  H      -0.603852     -5.416641      6.546876
  H      -1.719481     -5.957168      7.795867
  H      -0.236152     -5.834872      9.602254
  H       1.039135     -4.487526     11.248116
  H       1.372482     -2.042120     10.871075
  H       0.412121     -0.971784      8.833626
  H      -0.850407     -2.308265      7.197273
  N      -4.612031     -2.874400      4.770498
  N      -4.948736     -1.877509      5.370071
  H      -5.956694     -1.625721      5.348934
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.095347501779
  N      -3.345114     -3.500564      2.214291
  C      -2.898208     -4.473737      1.192787
  C      -2.500727     -5.817943      1.817494
  N      -3.505542     -6.216083      2.851941
  C      -4.766272     -6.747722      2.246676
  C      -5.945311     -6.498330      3.181430
  N      -5.891775     -5.111197      3.672433
  Mo     -4.069620     -4.359598      3.886158
  N      -3.067743     -5.191891      5.410660
  C      -2.251312     -6.351384      4.974738
  C      -2.968142     -7.134159      3.892450
  H      -2.070226     -7.049769      5.807905
  H      -1.253344     -6.028995      4.627115
  H      -3.831838     -7.650058      4.334709
  H      -2.311579     -7.897857      3.444997
  H      -6.873966     -6.671998      2.613076
  H      -5.949407     -7.215832      4.022470
  H      -4.933954     -6.200959      1.309202
  H      -4.658531     -7.818038      2.009645
  H      -2.058649     -4.080571      0.605374
  H      -3.723264     -4.628831      0.478273
  H      -1.528972     -5.729157      2.325390
  H      -2.412691     -6.601738      1.045907
  C      -0.238814     -2.977093      3.630577
  N      -1.671127     -2.669605      3.790651
  C      -2.483619     -2.338356      2.538193
  C      -1.625297     -1.763898      1.417699
  C      -2.412415     -1.327410      0.201701
  C      -3.585794     -0.567917      0.312131
  C      -4.270997     -0.144464     -0.827262
  C      -3.793632     -0.470047     -2.099041
  C      -2.626794     -1.225766     -2.222140
  C      -1.945908     -1.649871     -1.079409
  C      -6.797710     -6.150981      6.766112
  N      -6.332035     -4.949937      6.058838
  C      -6.898055     -4.714673      4.686591
  C      -8.288783     -5.289115      4.456911
  C      -9.370430     -4.664988      5.320309
  C     -10.696867     -5.077606      5.122081
  C     -11.739211     -4.532910      5.869758
  C     -11.472501     -3.563844      6.840672
  C     -10.156668     -3.156297      7.057633
  C      -9.111638     -3.700891      6.305141
  C      -3.839573     -4.812337      8.565921
  N      -3.502463     -3.897889      7.463856
  C      -2.460709     -4.362882      6.529917
  C      -1.321516     -5.062762      7.271582
  C      -0.615690     -4.187037      8.288156
  C      -0.080928     -4.785787      9.437729
  C       0.625574     -4.036513     10.379089
  C       0.806367     -2.665622     10.186995
  C       0.274270     -2.056780      9.048906
  C      -0.429442     -2.809976      8.107353
  H      -0.000673     -3.742830      2.869107
  H       0.134321     -3.327095      4.602909
  H       0.308946     -2.059770      3.379692
  H      -2.109897     -3.590363      3.919800
  H      -3.177388     -1.556632      2.879049
  H      -0.850316     -2.477966      1.103438
  H      -1.094255     -0.900572      1.851554
  H      -3.971945     -0.295599      1.296514
  H      -5.180430      0.449373     -0.721493
  H      -4.326485     -0.132279     -2.988969
  H      -2.242029     -1.483588     -3.210198
  H      -1.029534     -2.237155     -1.182438
  H      -6.274555     -6.197066      7.729538
  H      -7.872332     -6.070595      6.972401
  H      -6.614717     -7.103271      6.235006
  H      -5.339920     -5.114635      5.821757
  H      -7.000974     -3.624633      4.569319
  H      -8.536201     -5.103546      3.398629
  H      -8.306162     -6.381918      4.591940
  H     -10.914796     -5.832432      4.362059
  H     -12.763574     -4.865430      5.694143
  H     -12.285851     -3.136765      7.428948
  H      -9.935628     -2.412625      7.825287
  H      -8.083664     -3.404540      6.530657
  H      -3.035462     -4.835325      9.312416
  H      -4.053964     -5.853831      8.253684
  H      -4.746638     -4.412772      9.041351
  H      -4.366223     -3.808608      6.927566
  H      -2.046777     -3.453132      6.070992
  H      -0.572811     -5.401408      6.539988
  H      -1.689353     -5.967066      7.777549
  H      -0.222227     -5.858153      9.595509
  H       1.033768     -4.525011     11.265464
  H       1.356058     -2.074968     10.921228
  H       0.405366     -0.984819      8.891789
  H      -0.839623     -2.306228      7.230488
  N      -4.563947     -2.848760      4.776307
  N      -4.889460     -1.838054      5.373912
  H      -5.893841     -1.585143      5.348830
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.102104360351
  N      -3.333868     -3.496530      2.243624
  C      -2.901850     -4.461462      1.209475
  C      -2.502106     -5.809142      1.822599
  N      -3.499252     -6.214543      2.858087
  C      -4.765124     -6.737050      2.259103
  C      -5.935414     -6.494299      3.205949
  N      -5.878366     -5.111026      3.707378
  Mo     -4.058050     -4.357778      3.913134
  N      -3.036699     -5.194373      5.402095
  C      -2.225567     -6.356572      4.964786
  C      -2.956047     -7.138760      3.889384
  H      -2.038490     -7.046714      5.802722
  H      -1.231778     -6.034172      4.605015
  H      -3.816100     -7.654960      4.337668
  H      -2.306677     -7.901793      3.430484
  H      -6.869846     -6.659453      2.644838
  H      -5.934973     -7.219356      4.040441
  H      -4.939874     -6.184244      1.326672
  H      -4.661037     -7.805583      2.011694
  H      -2.066641     -4.066027      0.618185
  H      -3.733048     -4.607783      0.500174
  H      -1.527669     -5.721254      2.325705
  H      -2.417933     -6.589409      1.046934
  C      -0.206226     -2.920769      3.613541
  N      -1.642641     -2.640674      3.789233
  C      -2.476591     -2.324026      2.548283
  C      -1.632787     -1.761558      1.410612
  C      -2.434344     -1.341426      0.198205
  C      -3.606042     -0.580544      0.314438
  C      -4.309220     -0.176152     -0.820864
  C      -3.852037     -0.523450     -2.094149
  C      -2.686642     -1.280332     -2.222942
  C      -1.987488     -1.684800     -1.084278
  C      -6.838589     -6.184620      6.771571
  N      -6.342429     -4.981648      6.087994
  C      -6.885217     -4.715242      4.716012
  C      -8.280180     -5.269594      4.457072
  C      -9.373250     -4.644355      5.303854
  C     -10.700141     -5.034281      5.066977
  C     -11.751735     -4.485486      5.798216
  C     -11.494169     -3.534243      6.789226
  C     -10.178435     -3.148655      7.042727
  C      -9.123994     -3.698296      6.307356
  C      -3.827128     -4.859083      8.547641
  N      -3.480748     -3.924376      7.468479
  C      -2.441595     -4.367208      6.531546
  C      -1.293296     -5.062217      7.264734
  C      -0.599990     -4.190168      8.292979
  C      -0.062935     -4.794294      9.438423
  C       0.631782     -4.046561     10.389655
  C       0.798004     -2.672045     10.211480
  C       0.263682     -2.058041      9.077345
  C      -0.428536     -2.809585      8.126209
  H       0.035849     -3.686062      2.852852
  H       0.181618     -3.260401      4.584007
  H       0.325403     -1.996418      3.354221
  H      -2.052750     -3.571222      3.935779
  H      -3.173408     -1.546318      2.890938
  H      -0.859410     -2.477442      1.097641
  H      -1.097044     -0.892937      1.827472
  H      -3.976335     -0.291744      1.300209
  H      -5.217169      0.418932     -0.711100
  H      -4.399406     -0.201925     -2.981072
  H      -2.317814     -1.554991     -3.212347
  H      -1.073078     -2.274018     -1.191952
  H      -6.336194     -6.248167      7.745155
  H      -7.916106     -6.094888      6.956385
  H      -6.654635     -7.132141      6.232391
  H      -5.343965     -5.151330      5.888083
  H      -6.971609     -3.622228      4.611234
  H      -8.510538     -5.068165      3.397959
  H      -8.308611     -6.363926      4.575987
  H     -10.911149     -5.774276      4.290877
  H     -12.776115     -4.800504      5.593903
  H     -12.315026     -3.103655      7.364013
  H      -9.965321     -2.418523      7.825244
  H      -8.097031     -3.420807      6.558733
  H      -3.023116     -4.904974      9.293082
  H      -4.049811     -5.891012      8.209782
  H      -4.729010     -4.466267      9.036981
  H      -4.341278     -3.786271      6.939112
  H      -2.036293     -3.451802      6.077232
  H      -0.540236     -5.380975      6.528516
  H      -1.649493     -5.977321      7.759273
  H      -0.193664     -5.869304      9.585879
  H       1.041239     -4.538829     11.273122
  H       1.337511     -2.082573     10.953911
  H       0.383060     -0.983241      8.931852
  H      -0.842125     -2.301579      7.253343
  N      -4.528266     -2.828981      4.795817
  N      -4.842746     -1.810498      5.389237
  H      -5.848390     -1.562083      5.356021
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.110339462409
  N      -3.301070     -3.486091      2.289810
  C      -2.892711     -4.439925      1.238225
  C      -2.496792     -5.790789      1.835550
  N      -3.489409     -6.196688      2.870018
  C      -4.759310     -6.703389      2.273217
  C      -5.918310     -6.468592      3.231488
  N      -5.851717     -5.094313      3.752337
  Mo     -4.032898     -4.339627      3.958263
  N      -2.991781     -5.187155      5.401997
  C      -2.194099     -6.356547      4.960318
  C      -2.944340     -7.131585      3.890749
  H      -2.004225     -7.040885      5.801119
  H      -1.203173     -6.039343      4.587710
  H      -3.803092     -7.644279      4.344826
  H      -2.306435     -7.896704      3.418777
  H      -6.858451     -6.618048      2.676254
  H      -5.916823     -7.205778      4.054864
  H      -4.937786     -6.139879      1.348610
  H      -4.662421     -7.769100      2.010600
  H      -2.062465     -4.044998      0.640933
  H      -3.732870     -4.572202      0.536929
  H      -1.519320     -5.710102      2.333386
  H      -2.421190     -6.566735      1.054764
  C      -0.145800     -2.836026      3.598937
  N      -1.587683     -2.590138      3.794446
  C      -2.450166     -2.297892      2.566810
  C      -1.641416     -1.748334      1.395548
  C      -2.477390     -1.365620      0.190354
  C      -3.654157     -0.614060      0.315630
  C      -4.394462     -0.250450     -0.814450
  C      -3.970167     -0.630870     -2.091159
  C      -2.799502     -1.378160     -2.228738
  C      -2.062878     -1.741066     -1.095304
  C      -6.911342     -6.241124      6.769831
  N      -6.370119     -5.029782      6.131038
  C      -6.866739     -4.709289      4.753748
  C      -8.265858     -5.233980      4.441918
  C      -9.378109     -4.614273      5.267581
  C     -10.705042     -4.973100      4.969438
  C     -11.773075     -4.425920      5.678165
  C     -11.532684     -3.506824      6.706060
  C     -10.217700     -3.151609      7.018743
  C      -9.146520     -3.700415      6.306501
  C      -3.812642     -4.901076      8.529720
  N      -3.444991     -3.943380      7.479531
  C      -2.407680     -4.366432      6.544182
  C      -1.254233     -5.063921      7.267873
  C      -0.567512     -4.202984      8.309302
  C      -0.034172     -4.819545      9.449473
  C       0.655038     -4.081632     10.412175
  C       0.819876     -2.704862     10.249964
  C       0.289694     -2.078766      9.120292
  C      -0.398072     -2.820311      8.158671
  H       0.100932     -3.607400      2.845123
  H       0.263295     -3.154272      4.570211
  H       0.363680     -1.903177      3.320393
  H      -1.966918     -3.532507      3.970155
  H      -3.153889     -1.525476      2.907172
  H      -0.866489     -2.461677      1.082006
  H      -1.103428     -0.864054      1.780530
  H      -3.999337     -0.300632      1.303996
  H      -5.306035      0.337679     -0.698526
  H      -4.547079     -0.342770     -2.974121
  H      -2.456381     -1.678494     -3.220895
  H      -1.145537     -2.324235     -1.210195
  H      -6.446965     -6.332496      7.762839
  H      -7.996083     -6.142818      6.914864
  H      -6.717548     -7.178402      6.215769
  H      -5.360500     -5.201607      5.989926
  H      -6.931835     -3.612209      4.676639
  H      -8.464913     -5.000996      3.381663
  H      -8.311997     -6.331440      4.529643
  H     -10.902969     -5.686927      4.164091
  H     -12.796781     -4.716603      5.427256
  H     -12.366756     -3.077269      7.262579
  H     -10.019153     -2.446106      7.829047
  H      -8.122121     -3.448039      6.600213
  H      -3.011760     -4.978996      9.277213
  H      -4.050654     -5.920335      8.160974
  H      -4.708288     -4.511281      9.030196
  H      -4.298089     -3.747663      6.955436
  H      -2.006221     -3.446428      6.096615
  H      -0.498615     -5.365640      6.526640
  H      -1.604274     -5.988826      7.748310
  H      -0.164039     -5.896371      9.584366
  H       1.060848     -4.583283     11.291906
  H       1.354862     -2.123283     11.001496
  H       0.408381     -1.002618      8.986912
  H      -0.809244     -2.302883      7.289963
  N      -4.489956     -2.793833      4.815510
  N      -4.794526     -1.768404      5.409145
  H      -5.799212     -1.518515      5.365414
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.117179972667
  N      -3.262187     -3.498340      2.324093
  C      -2.880407     -4.445393      1.259355
  C      -2.497594     -5.798779      1.848189
  N      -3.490899     -6.193689      2.882471
  C      -4.764541     -6.685784      2.287174
  C      -5.913984     -6.450901      3.251373
  N      -5.833094     -5.083293      3.784893
  Mo     -4.012016     -4.330458      3.993715
  N      -2.953517     -5.186531      5.403723
  C      -2.174124     -6.366254      4.961415
  C      -2.946973     -7.134368      3.900039
  H      -1.984464     -7.046829      5.805260
  H      -1.184713     -6.060515      4.576569
  H      -3.806021     -7.638333      4.363460
  H      -2.321327     -7.905533      3.421535
  H      -6.858603     -6.587446      2.700477
  H      -5.914325     -7.195764      4.068230
  H      -4.942418     -6.115462      1.366287
  H      -4.678236     -7.750720      2.016353
  H      -2.051060     -4.059379      0.656304
  H      -3.728481     -4.561876      0.564397
  H      -1.517501     -5.727633      2.342095
  H      -2.432565     -6.574933      1.065798
  C      -0.084220     -2.780604      3.559989
  N      -1.526709     -2.566095      3.782897
  C      -2.413814     -2.299081      2.574171
  C      -1.642868     -1.758438      1.373619
  C      -2.505077     -1.389474      0.188443
  C      -3.679314     -0.640237      0.337228
  C      -4.438595     -0.279008     -0.770996
  C      -4.037080     -0.660925     -2.049483
  C      -2.870864     -1.408671     -2.210889
  C      -2.115496     -1.769589     -1.099342
  C      -6.995816     -6.303399      6.746866
  N      -6.414240     -5.086526      6.158912
  C      -6.858046     -4.710564      4.780738
  C      -8.256832     -5.209631      4.426997
  C      -9.378563     -4.594775      5.241792
  C     -10.699240     -4.935767      4.916700
  C     -11.773029     -4.392765      5.619035
  C     -11.544827     -3.492970      6.663391
  C     -10.236988     -3.153026      6.999818
  C      -9.159576     -3.700818      6.297216
  C      -3.810144     -4.933303      8.509439
  N      -3.421068     -3.959629      7.486053
  C      -2.381497     -4.367039      6.555676
  C      -1.224669     -5.060968      7.274897
  C      -0.548326     -4.200683      8.319277
  C      -0.019332     -4.811601      9.461117
  C       0.660296     -4.069574     10.424269
  C       0.820355     -2.695183     10.259352
  C       0.294810     -2.075317      9.126792
  C      -0.384536     -2.820381      8.166351
  H       0.163212     -3.558150      2.813384
  H       0.349184     -3.075844      4.528185
  H       0.401186     -1.842496      3.258394
  H      -1.880017     -3.509803      3.993143
  H      -3.119354     -1.528137      2.913333
  H      -0.867229     -2.466409      1.050944
  H      -1.104167     -0.868165      1.735643
  H      -4.003349     -0.323555      1.328006
  H      -5.346281      0.309743     -0.636970
  H      -4.627060     -0.373480     -2.914873
  H      -2.545745     -1.709466     -3.204861
  H      -1.199820     -2.350784     -1.231906
  H      -6.573056     -6.421289      7.754920
  H      -8.083427     -6.195711      6.850715
  H      -6.789174     -7.230426      6.179854
  H      -5.401761     -5.261313      6.083702
  H      -6.906289     -3.611178      4.734732
  H      -8.432221     -4.953305      3.369023
  H      -8.312452     -6.307465      4.490204
  H     -10.887765     -5.634215      4.098758
  H     -12.791055     -4.671482      5.350035
  H     -12.383870     -3.065885      7.213427
  H     -10.048214     -2.461493      7.820938
  H      -8.142009     -3.461566      6.606124
  H      -3.016753     -5.035380      9.259255
  H      -4.055738     -5.939823      8.117291
  H      -4.704354     -4.547933      9.014775
  H      -4.260053     -3.719974      6.966260
  H      -1.983454     -3.443829      6.111446
  H      -0.466114     -5.350328      6.531958
  H      -1.568556     -5.991086      7.747678
  H      -0.145509     -5.886662      9.597561
  H       1.062277     -4.566494     11.306279
  H       1.348049     -2.110698     11.011189
  H       0.409952     -1.001761      8.989208
  H      -0.792707     -2.308234      7.295678
  N      -4.464167     -2.761609      4.824725
  N      -4.752254     -1.722309      5.405699
  H      -5.757317     -1.462635      5.350112
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.122661894615
  N      -3.223226     -3.478004      2.362678
  C      -2.854125     -4.415380      1.289054
  C      -2.477383     -5.770199      1.872725
  N      -3.475242     -6.158067      2.902277
  C      -4.745927     -6.645831      2.301666
  C      -5.894847     -6.417772      3.264642
  N      -5.809683     -5.056221      3.811156
  Mo     -3.991599     -4.291098      4.029471
  N      -2.912962     -5.152736      5.417499
  C      -2.147676     -6.338226      4.975226
  C      -2.932866     -7.100586      3.918613
  H      -1.959208     -7.018711      5.819831
  H      -1.158404     -6.040709      4.583852
  H      -3.791730     -7.599957      4.387299
  H      -2.311981     -7.874094      3.438365
  H      -6.839639     -6.548801      2.712994
  H      -5.895818     -7.170085      4.075158
  H      -4.921262     -6.069816      1.383643
  H      -4.661324     -7.709847      2.024376
  H      -2.024097     -4.032651      0.684240
  H      -3.706041     -4.522455      0.596461
  H      -1.497526     -5.702156      2.367965
  H      -2.413643     -6.546549      1.090073
  C      -0.035701     -2.665455      3.541439
  N      -1.481697     -2.496552      3.782529
  C      -2.388695     -2.264038      2.589911
  C      -1.660390     -1.729970      1.359337
  C      -2.563904     -1.416900      0.184156
  C      -3.755170     -0.692392      0.337599
  C      -4.564839     -0.401300     -0.768285
  C      -4.197524     -0.830203     -2.048371
  C      -3.012288     -1.550272     -2.213494
  C      -2.205355     -1.839286     -1.104281
  C      -7.067882     -6.353138      6.707929
  N      -6.459196     -5.129338      6.172612
  C      -6.850290     -4.700400      4.798477
  C      -8.245636     -5.170432      4.390770
  C      -9.385238     -4.565071      5.187866
  C     -10.699529     -4.873297      4.804420
  C     -11.789431     -4.335118      5.485759
  C     -11.583473     -3.473316      6.567488
  C     -10.282054     -3.165608      6.962089
  C      -9.188795     -3.708016      6.279667
  C      -3.808641     -4.941909      8.503174
  N      -3.382224     -3.942848      7.515578
  C      -2.346507     -4.344795      6.582930
  C      -1.194073     -5.065705      7.289967
  C      -0.498629     -4.234290      8.353070
  C       0.017248     -4.878310      9.492055
  C       0.717115     -4.163590     10.472179
  C       0.912799     -2.784047     10.325551
  C       0.401568     -2.131607      9.194208
  C      -0.300358     -2.848759      8.218752
  H       0.227492     -3.448163      2.804847
  H       0.420899     -2.929438      4.508528
  H       0.414495     -1.716649      3.218612
  H      -1.805472     -3.443107      4.025636
  H      -3.105568     -1.498742      2.921231
  H      -0.873912     -2.427532      1.036746
  H      -1.134993     -0.816090      1.686038
  H      -4.055334     -0.343639      1.329193
  H      -5.487179      0.166579     -0.631514
  H      -4.830349     -0.601254     -2.912960
  H      -2.714029     -1.888446     -3.209012
  H      -1.278542     -2.403389     -1.240038
  H      -6.685415     -6.493435      7.727432
  H      -8.156244     -6.242689      6.772524
  H      -6.842174     -7.269216      6.129842
  H      -5.448010     -5.298995      6.158900
  H      -6.885268     -3.600063      4.787950
  H      -8.383858     -4.881938      3.336132
  H      -8.314477     -6.268069      4.419356
  H     -10.870168     -5.541285      3.956514
  H     -12.802709     -4.587613      5.170657
  H     -12.434990     -3.050043      7.101256
  H     -10.110200     -2.503245      7.812534
  H      -8.176107     -3.494033      6.631494
  H      -3.022310     -5.094349      9.261372
  H      -4.080545     -5.932925      8.072257
  H      -4.696928     -4.546339      9.013955
  H      -4.208338     -3.640324      6.992633
  H      -1.940804     -3.418214      6.149218
  H      -0.442786     -5.350609      6.538261
  H      -1.549843     -6.004391      7.744768
  H      -0.135876     -5.957459      9.612644
  H       1.107484     -4.686262     11.352085
  H       1.457473     -2.221022     11.090009
  H       0.545214     -1.054445      9.066157
  H      -0.695883     -2.311153      7.349387
  N      -4.457797     -2.716591      4.848101
  N      -4.734958     -1.670163      5.418102
  H      -5.738779     -1.404227      5.352301
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.127518363508
  N      -3.179152     -3.500385      2.402104
  C      -2.828100     -4.426127      1.314563
  C      -2.459143     -5.786161      1.889203
  N      -3.460614     -6.167758      2.918264
  C      -4.731975     -6.646544      2.313292
  C      -5.879438     -6.420793      3.277201
  N      -5.783099     -5.066360      3.839183
  Mo     -3.964427     -4.299647      4.061059
  N      -2.864171     -5.171650      5.429070
  C      -2.115909     -6.363717      4.981419
  C      -2.919268     -7.115210      3.931703
  H      -1.929089     -7.048338      5.822272
  H      -1.127069     -6.077276      4.581493
  H      -3.778174     -7.607740      4.408091
  H      -2.307087     -7.892980      3.446304
  H      -6.825193     -6.541413      2.725616
  H      -5.883616     -7.180851      4.079886
  H      -4.903347     -6.062584      1.399473
  H      -4.652321     -7.708713      2.027404
  H      -1.996791     -4.048288      0.707574
  H      -3.685164     -4.518152      0.625964
  H      -1.478435     -5.724862      2.383296
  H      -2.400347     -6.560522      1.104544
  C       0.022032     -2.625596      3.494724
  N      -1.420878     -2.494567      3.774715
  C      -2.354385     -2.276545      2.612010
  C      -1.670952     -1.732923      1.359653
  C      -2.616739     -1.433469      0.218631
  C      -3.809606     -0.722298      0.412136
  C      -4.659907     -0.444340     -0.664072
  C      -4.332483     -0.873861     -1.954031
  C      -3.145921     -1.580025     -2.159037
  C      -2.297921     -1.855326     -1.079514
  C      -7.141380     -6.435352      6.665874
  N      -6.495147     -5.209288      6.183494
  C      -6.834695     -4.717363      4.821256
  C      -8.233117     -5.127164      4.357928
  C      -9.380528     -4.512071      5.137446
  C     -10.694143     -4.756338      4.687785
  C     -11.792691     -4.203122      5.345146
  C     -11.596371     -3.391052      6.470514
  C     -10.295623     -3.146924      6.932058
  C      -9.194186     -3.702743      6.271763
  C      -3.786227     -5.006353      8.506916
  N      -3.346319     -3.989004      7.547013
  C      -2.307174     -4.370533      6.608912
  C      -1.146254     -5.077295      7.308680
  C      -0.472297     -4.229391      8.362743
  C       0.051252     -4.838762      9.506108
  C       0.730751     -4.094963     10.468038
  C       0.896729     -2.722552     10.299062
  C       0.376543     -2.105200      9.164188
  C      -0.303554     -2.850504      8.207013
  H       0.287637     -3.401530      2.754417
  H       0.510459     -2.875888      4.446478
  H       0.438536     -1.667394      3.157617
  H      -1.720010     -3.437861      4.046287
  H      -3.075468     -1.518328      2.951980
  H      -0.882732     -2.415627      1.012602
  H      -1.149654     -0.811344      1.667788
  H      -4.078053     -0.372766      1.411712
  H      -5.582501      0.113693     -0.496270
  H      -4.997574     -0.655428     -2.795572
  H      -2.878157     -1.918255     -3.162842
  H      -1.370021     -2.408582     -1.245996
  H      -6.795700     -6.608305      7.693441
  H      -8.228879     -6.307875      6.698389
  H      -6.912844     -7.341918      6.074284
  H      -5.487070     -5.381515      6.221316
  H      -6.840296     -3.617184      4.851797
  H      -8.324611     -4.797074      3.308988
  H      -8.338465     -6.222866      4.344754
  H     -10.856612     -5.384624      3.804244
  H     -12.806124     -4.404594      4.976495
  H     -12.454478     -2.956179      6.986275
  H     -10.131169     -2.522932      7.817050
  H      -8.183106     -3.537269      6.673246
  H      -3.009297     -5.178712      9.264547
  H      -4.055920     -5.984539      8.054858
  H      -4.676568     -4.619328      9.021841
  H      -4.158708     -3.649645      7.029271
  H      -1.911984     -3.436772      6.180727
  H      -0.391434     -5.346196      6.552944
  H      -1.484273     -6.019189      7.761807
  H      -0.078032     -5.912104      9.644484
  H       1.128634     -4.589429     11.351550
  H       1.424937     -2.137668     11.048981
  H       0.495729     -1.033575      9.017794
  H      -0.706256     -2.341374      7.334189
  N      -4.426386     -2.725091      4.877698
  N      -4.680739     -1.672167      5.435862
  H      -5.681478     -1.386455      5.366332
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.134520464449
  N      -3.140670     -3.525073      2.422473
  C      -2.798312     -4.452135      1.330094
  C      -2.434239     -5.814358      1.911491
  N      -3.442318     -6.184050      2.943107
  C      -4.712395     -6.667637      2.333614
  C      -5.864410     -6.436930      3.292987
  N      -5.766146     -5.078611      3.857488
  Mo     -3.947523     -4.296335      4.080444
  N      -2.822926     -5.166521      5.443264
  C      -2.088388     -6.373247      5.005320
  C      -2.902638     -7.127739      3.965222
  H      -1.905956     -7.053776      5.851006
  H      -1.098024     -6.101600      4.598524
  H      -3.762477     -7.610920      4.449830
  H      -2.295432     -7.913217      3.484860
  H      -6.808885     -6.558453      2.739503
  H      -5.870574     -7.195516      4.096932
  H      -4.879575     -6.086598      1.416438
  H      -4.631410     -7.731153      2.051637
  H      -1.964397     -4.082203      0.721690
  H      -3.657152     -4.539008      0.642260
  H      -1.454483     -5.751322      2.407664
  H      -2.375308     -6.594770      1.132594
  C       0.069016     -2.554410      3.436151
  N      -1.371260     -2.467553      3.743270
  C      -2.330320     -2.281308      2.605200
  C      -1.690830     -1.729873      1.331476
  C      -2.673234     -1.444523      0.222362
  C      -3.867533     -0.748724      0.455912
  C      -4.747810     -0.472044     -0.587009
  C      -4.450334     -0.887927     -1.884006
  C      -3.264306     -1.580422     -2.129675
  C      -2.386352     -1.855150     -1.083342
  C      -7.220857     -6.488912      6.624553
  N      -6.545025     -5.264877      6.181472
  C      -6.836122     -4.733953      4.829744
  C      -8.231068     -5.107217      4.325805
  C      -9.383641     -4.483506      5.090509
  C     -10.690888     -4.697435      4.613158
  C     -11.793535     -4.136821      5.258300
  C     -11.608038     -3.345473      6.397174
  C     -10.313895     -3.129072      6.884373
  C      -9.208721     -3.694074      6.237844
  C      -3.786736     -5.009935      8.494065
  N      -3.309679     -3.990762      7.563613
  C      -2.267816     -4.373004      6.633674
  C      -1.115038     -5.087170      7.338698
  C      -0.442197     -4.242870      8.394021
  C       0.061992     -4.843025      9.548966
  C       0.741919     -4.095219     10.506324
  C       0.928779     -2.729628     10.320626
  C       0.428521     -2.121870      9.173889
  C      -0.252946     -2.870160      8.222442
  H       0.348053     -3.334444      2.703737
  H       0.587111     -2.771253      4.381086
  H       0.443903     -1.587425      3.074817
  H      -1.640658     -3.406857      4.053435
  H      -3.059384     -1.529468      2.945961
  H      -0.896010     -2.393483      0.963469
  H      -1.181855     -0.796567      1.622599
  H      -4.110276     -0.406408      1.461665
  H      -5.669227      0.076403     -0.387559
  H      -5.137382     -0.668204     -2.699060
  H      -3.019399     -1.906510     -3.139576
  H      -1.456783     -2.394750     -1.281033
  H      -6.913724     -6.680183      7.662563
  H      -8.308457     -6.347672      6.621454
  H      -6.983605     -7.393212      6.031281
  H      -5.539403     -5.434689      6.273206
  H      -6.826367     -3.634025      4.887487
  H      -8.289400     -4.757455      3.280618
  H      -8.356042     -6.200104      4.291115
  H     -10.844345     -5.309879      3.718668
  H     -12.801931     -4.316451      4.869358
  H     -12.469207     -2.904126      6.903146
  H     -10.157771     -2.519890      7.778475
  H      -8.205164     -3.549169      6.656379
  H      -3.026599     -5.209259      9.255868
  H      -4.068606     -5.972074      8.027238
  H      -4.676446     -4.613743      9.000079
  H      -4.098938     -3.610894      7.047194
  H      -1.865814     -3.441418      6.207887
  H      -0.358060     -5.359154      6.586863
  H      -1.461593     -6.026606      7.787427
  H      -0.081980     -5.911564      9.700434
  H       1.124815     -4.581817     11.399613
  H       1.458200     -2.142445     11.066468
  H       0.564784     -1.055318      9.011557
  H      -0.638780     -2.369057      7.339631
  N      -4.406776     -2.710243      4.882958
  N      -4.636317     -1.637700      5.418023
  H      -5.630760     -1.329679      5.344934
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.138541895543
  N      -3.110803     -3.532869      2.447792
  C      -2.769650     -4.455379      1.355322
  C      -2.409043     -5.815720      1.939037
  N      -3.423379     -6.181101      2.961613
  C      -4.685295     -6.664790      2.343739
  C      -5.840659     -6.439382      3.298167
  N      -5.747618     -5.085450      3.867268
  Mo     -3.935513     -4.291246      4.092562
  N      -2.798273     -5.149534      5.445574
  C      -2.074720     -6.363108      5.018490
  C      -2.894335     -7.121128      3.987654
  H      -1.897056     -7.036756      5.870690
  H      -1.082579     -6.102939      4.608019
  H      -3.757455     -7.594218      4.475747
  H      -2.293045     -7.914182      3.512066
  H      -6.783239     -6.559620      2.741914
  H      -5.847477     -7.200118      4.099522
  H      -4.848347     -6.082024      1.427424
  H      -4.598786     -7.727307      2.059868
  H      -1.931090     -4.087074      0.753351
  H      -3.625452     -4.538162      0.664170
  H      -1.434111     -5.749956      2.443435
  H      -2.343888     -6.598185      1.162986
  C       0.095920     -2.493057      3.409873
  N      -1.341406     -2.442014      3.731418
  C      -2.322054     -2.274840      2.614911
  C      -1.715827     -1.718577      1.327046
  C      -2.726165     -1.462138      0.233938
  C      -3.925986     -0.780272      0.483929
  C      -4.833950     -0.532739     -0.543433
  C      -4.559886     -0.964838     -1.841285
  C      -3.368819     -1.643275     -2.103693
  C      -2.462899     -1.888512     -1.072941
  C      -7.277536     -6.536309      6.567983
  N      -6.573656     -5.313696      6.166519
  C      -6.824368     -4.741243      4.830463
  C      -8.218836     -5.072520      4.295263
  C      -9.369868     -4.441134      5.052882
  C     -10.671044     -4.634365      4.564200
  C     -11.771661     -4.073455      5.210165
  C     -11.589849     -3.299225      6.358462
  C     -10.302003     -3.099986      6.853222
  C      -9.199137     -3.668732      6.208658
  C      -3.795074     -5.061007      8.466182
  N      -3.294270     -4.002593      7.581247
  C      -2.253516     -4.362413      6.642931
  C      -1.098022     -5.076997      7.340776
  C      -0.425436     -4.240418      8.405326
  C       0.054248     -4.849866      9.569771
  C       0.736090     -4.111923     10.538863
  C       0.951736     -2.746768     10.354956
  C       0.477436     -2.129149      9.197381
  C      -0.207970     -2.867521      8.235250
  H       0.388904     -3.273030      2.681873
  H       0.630597     -2.685671      4.351330
  H       0.439993     -1.520032      3.036374
  H      -1.583076     -3.378321      4.068224
  H      -3.060309     -1.534210      2.960132
  H      -0.913228     -2.367454      0.948684
  H      -1.222138     -0.772321      1.602580
  H      -4.151262     -0.424786      1.490159
  H      -5.759128      0.005757     -0.331311
  H      -5.268716     -0.767864     -2.643854
  H      -3.141910     -1.981464     -3.114635
  H      -1.529686     -2.417620     -1.283923
  H      -6.996946     -6.754994      7.607862
  H      -8.362696     -6.379119      6.544386
  H      -7.042178     -7.431729      5.961775
  H      -5.573715     -5.481080      6.295705
  H      -6.787521     -3.643452      4.916895
  H      -8.253968     -4.706567      3.255118
  H      -8.364621     -6.162300      4.242422
  H     -10.821480     -5.235142      3.663894
  H     -12.774667     -4.240540      4.815955
  H     -12.449382     -2.857605      6.864976
  H     -10.148895     -2.503191      7.752937
  H      -8.202910     -3.538078      6.631809
  H      -3.044178     -5.309573      9.231500
  H      -4.086093     -6.003985      7.948069
  H      -4.683075     -4.675188      8.985030
  H      -4.067110     -3.569036      7.075312
  H      -1.859816     -3.424209      6.224940
  H      -0.341009     -5.342654      6.585820
  H      -1.443532     -6.021069      7.782056
  H      -0.110896     -5.918543      9.720355
  H       1.098854     -4.606324     11.440469
  H       1.483948     -2.167646     11.110079
  H       0.637920     -1.063296      9.033602
  H      -0.572105     -2.358029      7.343607
  N      -4.390666     -2.702747      4.885535
  N      -4.606796     -1.619504      5.410794
  H      -5.592670     -1.292432      5.324287
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.141525340463
  N      -3.078486     -3.547507      2.481351
  C      -2.735154     -4.465842      1.389548
  C      -2.380163     -5.824536      1.975954
  N      -3.402079     -6.186149      2.989304
  C      -4.654704     -6.672726      2.360057
  C      -5.816715     -6.450647      3.305073
  N      -5.728575     -5.101684      3.878142
  Mo     -3.925080     -4.294142      4.108513
  N      -2.774959     -5.135277      5.455384
  C      -2.061382     -6.356524      5.044839
  C      -2.883986     -7.121036      4.021914
  H      -1.888513     -7.020650      5.905931
  H      -1.066737     -6.108963      4.631871
  H      -3.750735     -7.583847      4.512938
  H      -2.287517     -7.922152      3.553863
  H      -6.756342     -6.569493      2.743474
  H      -5.827187     -7.213063      4.104525
  H      -4.811694     -6.089691      1.443074
  H      -4.561509     -7.734518      2.076380
  H      -1.890126     -4.098087      0.796169
  H      -3.586208     -4.544857      0.693053
  H      -1.410706     -5.755604      2.489346
  H      -2.307780     -6.608615      1.202561
  C       0.120451     -2.432223      3.389399
  N      -1.310988     -2.421678      3.727110
  C      -2.316314     -2.274721      2.635297
  C      -1.750840     -1.707745      1.332604
  C      -2.798325     -1.480917      0.265789
  C      -4.003389     -0.818868      0.544945
  C      -4.951454     -0.605724     -0.458012
  C      -4.712531     -1.052212     -1.760188
  C      -3.515334     -1.708345     -2.051787
  C      -2.569176     -1.918864     -1.045337
  C      -7.342479     -6.591504      6.502360
  N      -6.609872     -5.374780      6.146045
  C      -6.813545     -4.757293      4.828125
  C      -8.202317     -5.032312      4.244129
  C      -9.359404     -4.394942      4.986426
  C     -10.649215     -4.535855      4.447290
  C     -11.755707     -3.967922      5.076346
  C     -11.590916     -3.240325      6.260132
  C     -10.314226     -3.093708      6.805413
  C      -9.205651     -3.667974      6.175931
  C      -3.776265     -5.053894      8.460680
  N      -3.277385     -4.000794      7.591690
  C      -2.238991     -4.349684      6.651109
  C      -1.073470     -5.061970      7.338797
  C      -0.388813     -4.234886      8.407764
  C       0.071291     -4.861513      9.578212
  C       0.767196     -4.140584     10.557980
  C       1.018690     -2.774526     10.378709
  C       0.565253     -2.138641      9.213868
  C      -0.135675     -2.860578      8.241421
  H       0.428183     -3.209803      2.664288
  H       0.673438     -2.598830      4.326029
  H       0.429512     -1.452846      3.003368
  H      -1.523893     -3.353235      4.092149
  H      -3.063997     -1.549362      2.989995
  H      -0.943347     -2.338958      0.935310
  H      -1.273384     -0.748960      1.593713
  H      -4.203494     -0.452725      1.554129
  H      -5.880913     -0.083439     -0.223215
  H      -5.453981     -0.883289     -2.543744
  H      -3.314994     -2.057077     -3.066510
  H      -1.632575     -2.432060     -1.279714
  H      -7.090893     -6.838741      7.542627
  H      -8.423910     -6.414803      6.457650
  H      -7.109124     -7.477246      5.881512
  H      -5.614978     -5.537185      6.312849
  H      -6.744578     -3.664329      4.949389
  H      -8.196015     -4.638091      3.214036
  H      -8.377357     -6.115892      4.155389
  H     -10.785904     -5.100443      3.519881
  H     -12.749837     -4.093380      4.642121
  H     -12.455083     -2.794598      6.754878
  H     -10.174616     -2.534183      7.733802
  H      -8.219348     -3.579118      6.638737
  H      -3.030108     -5.299124      9.217594
  H      -4.052745     -5.986341      7.941652
  H      -4.668085     -4.680226      8.980294
  H      -4.041683     -3.553045      7.105671
  H      -1.858888     -3.408186      6.232907
  H      -0.322269     -5.327110      6.578410
  H      -1.416496     -6.009400      7.778051
  H      -0.120535     -5.931525      9.725353
  H       1.113655     -4.649291     11.464390
  H       1.563004     -2.208902     11.141991
  H       0.755136     -1.072360      9.051748
  H      -0.481415     -2.336438      7.343476
  N      -4.375103     -2.700843      4.897331
  N      -4.576343     -1.608156      5.415919
  H      -5.553087     -1.264749      5.318529
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.144672562914
  N      -3.048294     -3.563390      2.509549
  C      -2.706318     -4.477131      1.413813
  C      -2.356341     -5.837015      1.998268
  N      -3.381602     -6.197581      3.009335
  C      -4.631207     -6.686287      2.374690
  C      -5.795973     -6.467658      3.317798
  N      -5.707016     -5.122719      3.895801
  Mo     -3.908724     -4.304796      4.123812
  N      -2.742239     -5.136048      5.461372
  C      -2.038909     -6.365135      5.061244
  C      -2.867977     -7.131381      4.044200
  H      -1.870120     -7.023209      5.927459
  H      -1.042184     -6.129471      4.645704
  H      -3.736588     -7.585270      4.540153
  H      -2.278838     -7.939476      3.578779
  H      -6.735696     -6.583784      2.754767
  H      -5.807859     -7.233009      4.114712
  H      -4.787410     -6.101202      1.458798
  H      -4.534072     -7.746795      2.088948
  H      -1.856986     -4.108776      0.825520
  H      -3.555607     -4.550329      0.715027
  H      -1.389033     -5.767695      2.514832
  H      -2.281982     -6.620192      1.224813
  C       0.147880     -2.393185      3.350374
  N      -1.273749     -2.415353      3.717152
  C      -2.307224     -2.279421      2.653372
  C      -1.781519     -1.697650      1.338347
  C      -2.862578     -1.490045      0.300476
  C      -4.067773     -0.843311      0.612162
  C      -5.050965     -0.652441     -0.364247
  C      -4.846842     -1.105063     -1.671877
  C      -3.648834     -1.743818     -1.995912
  C      -2.667791     -1.932350     -1.015743
  C      -7.382798     -6.637930      6.459981
  N      -6.627740     -5.429601      6.138854
  C      -6.795508     -4.775891      4.837527
  C      -8.177496     -4.998751      4.214805
  C      -9.338426     -4.345992      4.937659
  C     -10.616577     -4.447760      4.361270
  C     -11.727185     -3.863819      4.968322
  C     -11.578369     -3.159111      6.167821
  C     -10.313262     -3.051604      6.750197
  C      -9.200499     -3.641766      6.142029
  C      -3.783093     -5.117644      8.426167
  N      -3.251498     -4.028461      7.610923
  C      -2.214204     -4.359659      6.665122
  C      -1.039977     -5.067972      7.349155
  C      -0.365479     -4.231839      8.415802
  C       0.078778     -4.840552      9.598699
  C       0.763105     -4.106937     10.573117
  C       1.018118     -2.746947     10.376740
  C       0.579978     -2.128931      9.199940
  C      -0.108266     -2.863621      8.232535
  H       0.457131     -3.164329      2.620587
  H       0.725523     -2.544765      4.274252
  H       0.426304     -1.408104      2.953835
  H      -1.463736     -3.342366      4.105662
  H      -3.058216     -1.568530      3.025857
  H      -0.973499     -2.312832      0.918728
  H      -1.315995     -0.730372      1.591104
  H      -4.242339     -0.472074      1.625236
  H      -5.980311     -0.142669     -0.104172
  H      -5.616303     -0.953909     -2.434800
  H      -3.474541     -2.096333     -3.015177
  H      -1.731491     -2.432493     -1.276145
  H      -7.152002     -6.909568      7.498119
  H      -8.459962     -6.441624      6.402653
  H      -7.155301     -7.515151      5.824743
  H      -5.636200     -5.586791      6.331528
  H      -6.697038     -3.688976      4.988561
  H      -8.132226     -4.587252      3.193129
  H      -8.380826     -6.074805      4.100344
  H     -10.740397     -4.993764      3.421620
  H     -12.712183     -3.958365      4.504420
  H     -12.445784     -2.700951      6.645634
  H     -10.186514     -2.509845      7.690579
  H      -8.224185     -3.581537      6.632547
  H      -3.044242     -5.427287      9.186775
  H      -4.082331     -6.024678      7.848677
  H      -4.669123     -4.745023      8.956500
  H      -4.005492     -3.522610      7.138969
  H      -1.843056     -3.407568      6.258489
  H      -0.287289     -5.325386      6.587803
  H      -1.374062     -6.019832      7.789033
  H      -0.115446     -5.905568      9.759858
  H       1.097856     -4.600633     11.488798
  H       1.553101     -2.171928     11.135410
  H       0.772813     -1.067909      9.025759
  H      -0.441910     -2.354389      7.324149
  N      -4.341735     -2.709220      4.920502
  N      -4.525565     -1.615017      5.444680
  H      -5.494444     -1.254654      5.343089
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.147352985915
  N      -3.018923     -3.582943      2.531193
  C      -2.673128     -4.492230      1.431846
  C      -2.330526     -5.854839      2.014985
  N      -3.363520     -6.214367      3.020250
  C      -4.608864     -6.705499      2.376344
  C      -5.779892     -6.492432      3.314957
  N      -5.692179     -5.150169      3.899054
  Mo     -3.898616     -4.321679      4.129233
  N      -2.717226     -5.143319      5.460818
  C      -2.021531     -6.379827      5.071214
  C      -2.855991     -7.147025      4.059020
  H      -1.857610     -7.032711      5.941414
  H      -1.022419     -6.154912      4.654742
  H      -3.727607     -7.590969      4.558859
  H      -2.273861     -7.962503      3.597483
  H      -6.717114     -6.606588      2.747338
  H      -5.795044     -7.261248      4.108328
  H      -4.762226     -6.117406      1.462104
  H      -4.505837     -7.764623      2.087669
  H      -1.817069     -4.123407      0.853170
  H      -3.517626     -4.558631      0.726768
  H      -1.367081     -5.786693      2.538436
  H      -2.251748     -6.637019      1.241435
  C       0.171892     -2.356060      3.312389
  N      -1.240295     -2.413758      3.705751
  C      -2.299248     -2.288949      2.670067
  C      -1.808739     -1.688334      1.348986
  C      -2.912384     -1.498318      0.331735
  C      -4.120923     -0.867451      0.666303
  C      -5.126376     -0.693945     -0.289663
  C      -4.941985     -1.147675     -1.599690
  C      -3.741287     -1.770569     -1.946854
  C      -2.738165     -1.942651     -0.986701
  C      -7.439188     -6.683599      6.398407
  N      -6.657472     -5.485545      6.116451
  C      -6.786183     -4.796723      4.833046
  C      -8.162970     -4.967376      4.186476
  C      -9.313657     -4.295724      4.906321
  C     -10.586624     -4.359720      4.321778
  C     -11.686875     -3.758597      4.929209
  C     -11.532591     -3.072719      6.135863
  C     -10.272769     -3.001586      6.724958
  C      -9.170778     -3.610769      6.117559
  C      -3.780618     -5.206139      8.398852
  N      -3.248788     -4.081583      7.626651
  C      -2.203879     -4.371092      6.672524
  C      -1.012429     -5.056557      7.348482
  C      -0.358978     -4.207892      8.416541
  C       0.066810     -4.799580      9.611936
  C       0.731726     -4.052364     10.587026
  C       0.986347     -2.696453     10.378126
  C       0.567639     -2.095805      9.188254
  C      -0.101975     -2.843871      8.220666
  H       0.487817     -3.120709      2.577436
  H       0.772762     -2.489619      4.224082
  H       0.416805     -1.365229      2.907324
  H      -1.407470     -3.335684      4.116627
  H      -3.054250     -1.593113      3.061892
  H      -0.995561     -2.285267      0.911919
  H      -1.360736     -0.712558      1.600929
  H      -4.280796     -0.493910      1.681154
  H      -6.057662     -0.195790     -0.011615
  H      -5.728413     -1.009231     -2.346485
  H      -3.581960     -2.122931     -2.968340
  H      -1.799851     -2.430057     -1.265753
  H      -7.234046     -6.983667      7.435028
  H      -8.511878     -6.462601      6.325541
  H      -7.219634     -7.551463      5.746980
  H      -5.670786     -5.638692      6.336073
  H      -6.657819     -3.717119      5.013895
  H      -8.090575     -4.542115      3.173068
  H      -8.394578     -6.035196      4.052744
  H     -10.714522     -4.891066      3.376703
  H     -12.667849     -3.824885      4.459949
  H     -12.391768     -2.600769      6.613341
  H     -10.142046     -2.473931      7.669229
  H      -8.200613     -3.576551      6.610822
  H      -3.053240     -5.534318      9.157181
  H      -4.057948     -6.094786      7.784832
  H      -4.676858     -4.868558      8.933629
  H      -3.993931     -3.558075      7.174268
  H      -1.857942     -3.403755      6.278445
  H      -0.256055     -5.294604      6.582600
  H      -1.322572     -6.017011      7.786649
  H      -0.126388     -5.861677      9.782733
  H       1.052103     -4.532452     11.512853
  H       1.506806     -2.110866     11.137173
  H       0.762646     -1.038306      9.004707
  H      -0.419835     -2.349344      7.300783
  N      -4.316924     -2.729899      4.935397
  N      -4.485022     -1.643799      5.475893
  H      -5.444798     -1.262834      5.369699
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.149650742315
  N      -2.989054     -3.614188      2.552480
  C      -2.636777     -4.525455      1.455918
  C      -2.307991     -5.889247      2.045902
  N      -3.352715     -6.240179      3.043209
  C      -4.592025     -6.733847      2.387930
  C      -5.770313     -6.520440      3.317487
  N      -5.681905     -5.179691      3.904081
  Mo     -3.892616     -4.342336      4.136865
  N      -2.700199     -5.147072      5.469229
  C      -2.017128     -6.396181      5.099051
  C      -2.856894     -7.167365      4.093207
  H      -1.861297     -7.039430      5.978457
  H      -1.014760     -6.188052      4.681813
  H      -3.734094     -7.595599      4.597214
  H      -2.282790     -7.994241      3.642131
  H      -6.703820     -6.633110      2.743506
  H      -5.791925     -7.290120      4.109687
  H      -4.737873     -6.145949      1.472288
  H      -4.485146     -7.793162      2.101196
  H      -1.771226     -4.161140      0.889140
  H      -3.473572     -4.586735      0.740941
  H      -1.349950     -5.823473      2.579316
  H      -2.224843     -6.674605      1.275570
  C       0.195033     -2.336008      3.272956
  N      -1.205284     -2.422990      3.693648
  C      -2.288768     -2.311785      2.685374
  C      -1.837621     -1.693982      1.356629
  C      -2.964604     -1.508612      0.369156
  C      -4.166774     -0.886993      0.738703
  C      -5.190058     -0.707564     -0.187246
  C      -5.030819     -1.145811     -1.502501
  C      -3.838394     -1.761922     -1.884683
  C      -2.817902     -1.941775     -0.953830
  C      -7.492016     -6.730382      6.342125
  N      -6.691873     -5.540349      6.095764
  C      -6.783020     -4.820183      4.828755
  C      -8.149580     -4.941441      4.151021
  C      -9.300892     -4.260881      4.862174
  C     -10.559697     -4.270625      4.240383
  C     -11.659169     -3.656640      4.836715
  C     -11.518980     -3.015427      6.071914
  C     -10.273759     -3.000296      6.699668
  C      -9.171996     -3.618916      6.100689
  C      -3.771350     -5.239908      8.379217
  N      -3.234298     -4.101574      7.641188
  C      -2.193518     -4.371715      6.677551
  C      -0.982448     -5.036129      7.340457
  C      -0.333680     -4.177623      8.402121
  C       0.073560     -4.758236      9.609551
  C       0.730364     -4.004197     10.585170
  C       0.995721     -2.652004     10.364055
  C       0.596803     -2.062100      9.161311
  C      -0.064779     -2.817465      8.192718
  H       0.514550     -3.096859      2.534269
  H       0.817459     -2.450824      4.172123
  H       0.409303     -1.343419      2.857835
  H      -1.352788     -3.335401      4.130158
  H      -3.044957     -1.628680      3.096943
  H      -1.027122     -2.275276      0.895565
  H      -1.400178     -0.714807      1.609115
  H      -4.305436     -0.522306      1.757714
  H      -6.114494     -0.214619      0.118146
  H      -5.829181     -0.999949     -2.225829
  H      -3.698502     -2.101048     -2.910747
  H      -1.884679     -2.421032     -1.260661
  H      -7.309814     -7.054448      7.376062
  H      -8.560040     -6.490299      6.255864
  H      -7.275967     -7.589345      5.676321
  H      -5.711405     -5.687684      6.342147
  H      -6.630115     -3.748865      5.039309
  H      -8.042089     -4.495767      3.149341
  H      -8.404186     -5.999950      3.986351
  H     -10.676039     -4.767106      3.272880
  H     -12.628900     -3.678062      4.336593
  H     -12.377973     -2.534996      6.541808
  H     -10.154749     -2.508785      7.667598
  H      -8.214062     -3.627273      6.623284
  H      -3.044997     -5.596316      9.126697
  H      -4.053491     -6.107552      7.740157
  H      -4.666072     -4.910424      8.924465
  H      -3.977915     -3.549822      7.212690
  H      -1.869734     -3.397260      6.287691
  H      -0.231059     -5.265966      6.568198
  H      -1.271359     -5.998226      7.783875
  H      -0.128755     -5.817495      9.789748
  H       1.035460     -4.476339     11.521066
  H       1.509800     -2.060562     11.123826
  H       0.802059     -1.007176      8.969528
  H      -0.366888     -2.332475      7.261614
  N      -4.298610     -2.745466      4.947653
  N      -4.450117     -1.662024      5.502331
  H      -5.400031     -1.255827      5.388399
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.151755866929
  N      -2.953702     -3.624389      2.578619
  C      -2.592858     -4.529000      1.479485
  C      -2.281408     -5.897873      2.064555
  N      -3.338163     -6.246054      3.050609
  C      -4.571746     -6.735715      2.381840
  C      -5.756787     -6.529351      3.304504
  N      -5.666950     -5.196020      3.905001
  Mo     -3.881521     -4.351412      4.146346
  N      -2.679487     -5.152979      5.470384
  C      -2.008357     -6.410513      5.109705
  C      -2.853249     -7.175594      4.103825
  H      -1.862185     -7.051294      5.992193
  H      -1.002648     -6.214928      4.695151
  H      -3.735897     -7.592190      4.608201
  H      -2.287093     -8.009744      3.656251
  H      -6.686654     -6.634280      2.723459
  H      -5.785692     -7.306519      4.088331
  H      -4.709626     -6.140461      1.469946
  H      -4.462097     -7.792799      2.088148
  H      -1.716483     -4.165840      0.928460
  H      -3.420267     -4.578305      0.753097
  H      -1.328522     -5.841637      2.607488
  H      -2.195775     -6.679836      1.291403
  C       0.225202     -2.309540      3.240441
  N      -1.162057     -2.420706      3.691243
  C      -2.269655     -2.317203      2.711718
  C      -1.860852     -1.682649      1.376439
  C      -3.014605     -1.519835      0.416705
  C      -4.216188     -0.913300      0.811966
  C      -5.272961     -0.769853     -0.088489
  C      -5.147474     -1.228353     -1.403742
  C      -3.953926     -1.825815     -1.811571
  C      -2.899630     -1.969505     -0.905708
  C      -7.537489     -6.784046      6.268774
  N      -6.723301     -5.597082      6.069061
  C      -6.776107     -4.839271      4.823061
  C      -8.132222     -4.907531      4.117417
  C      -9.278825     -4.213343      4.823535
  C     -10.525010     -4.169094      4.177094
  C     -11.617332     -3.535639      4.766900
  C     -11.482877     -2.929705      6.020185
  C     -10.250689     -2.969218      6.673034
  C      -9.155814     -3.606505      6.080164
  C      -3.762809     -5.304423      8.359812
  N      -3.226470     -4.147113      7.659650
  C      -2.186324     -4.382556      6.687140
  C      -0.954842     -5.025106      7.335836
  C      -0.319192     -4.155834      8.394558
  C       0.072307     -4.719605      9.613522
  C       0.713603     -3.952240     10.586986
  C       0.977581     -2.603581     10.351796
  C       0.593945     -2.030743      9.137617
  C      -0.050525     -2.799704      8.170541
  H       0.543004     -3.063666      2.495096
  H       0.868032     -2.413112      4.124185
  H       0.413747     -1.315777      2.819912
  H      -1.290246     -3.324350      4.149410
  H      -3.025889     -1.648270      3.145609
  H      -1.052263     -2.248044      0.894117
  H      -1.436868     -0.696147      1.623774
  H      -4.330021     -0.536161      1.831163
  H      -6.198017     -0.291011      0.236735
  H      -5.974097     -1.113616     -2.107796
  H      -3.840397     -2.180719     -2.838327
  H      -1.967732     -2.437814     -1.232285
  H      -7.379725     -7.136632      7.296605
  H      -8.600699     -6.530901      6.167943
  H      -7.317902     -7.627888      5.584310
  H      -5.752791     -5.742575      6.346389
  H      -6.601695     -3.779247      5.069761
  H      -7.992132     -4.440875      3.128897
  H      -8.410623     -5.954916      3.921182
  H     -10.636363     -4.636931      3.194924
  H     -12.577015     -3.513457      4.246713
  H     -12.336536     -2.433920      6.484661
  H     -10.136582     -2.505581      7.655017
  H      -8.208093     -3.656064      6.620460
  H      -3.040227     -5.679315      9.097471
  H      -4.038221     -6.151147      7.697330
  H      -4.661282     -4.995811      8.910027
  H      -3.967496     -3.579746      7.256079
  H      -1.888265     -3.394050      6.311168
  H      -0.206467     -5.236250      6.555407
  H      -1.218412     -5.994431      7.779168
  H      -0.129612     -5.775833      9.803695
  H       1.007181     -4.411145     11.531606
  H       1.479179     -2.001430     11.109525
  H       0.799006     -0.978846      8.936635
  H      -0.340076     -2.330280      7.229006
  N      -4.279307     -2.759432      4.971764
  N      -4.417285     -1.686431      5.549110
  H      -5.357894     -1.257228      5.428365
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.153709148938
  N      -2.925578     -3.640988      2.596470
  C      -2.548950     -4.544611      1.501725
  C      -2.251949     -5.916108      2.089939
  N      -3.322524     -6.260129      3.063460
  C      -4.548112     -6.751071      2.380206
  C      -5.743407     -6.550451      3.291833
  N      -5.656631     -5.221295      3.900990
  Mo     -3.876701     -4.365234      4.150715
  N      -2.667981     -5.153883      5.475527
  C      -2.004833     -6.419677      5.131436
  C      -2.849869     -7.186243      4.126128
  H      -1.868845     -7.053846      6.020901
  H      -0.994727     -6.235015      4.722249
  H      -3.738688     -7.590744      4.629588
  H      -2.288426     -8.028499      3.688014
  H      -6.668272     -6.652028      2.701472
  H      -5.779820     -7.332121      4.070766
  H      -4.676646     -6.151787      1.469244
  H      -4.432675     -7.807100      2.084074
  H      -1.661178     -4.181917      0.967265
  H      -3.364759     -4.589234      0.761504
  H      -1.305198     -5.865470      2.644458
  H      -2.160757     -6.698069      1.317417
  C       0.248314     -2.287828      3.210404
  N      -1.128677     -2.418455      3.684106
  C      -2.258582     -2.326902      2.730016
  C      -1.889081     -1.673215      1.391405
  C      -3.065464     -1.531453      0.455038
  C      -4.270735     -0.946952      0.873429
  C      -5.349584     -0.825095     -0.004417
  C      -5.241904     -1.281358     -1.320246
  C      -4.044925     -1.856405     -1.751159
  C      -2.969291     -1.980802     -0.867311
  C      -7.581175     -6.828993      6.202817
  N      -6.755752     -5.644906      6.040353
  C      -6.773382     -4.861995      4.810633
  C      -8.119780     -4.881993      4.084023
  C      -9.256312     -4.170264      4.789093
  C     -10.490627     -4.067691      4.125526
  C     -11.569825     -3.410362      4.713898
  C     -11.434319     -2.839753      5.982822
  C     -10.214372     -2.938376      6.653184
  C      -9.132396     -3.598578      6.061479
  C      -3.758304     -5.385655      8.334977
  N      -3.226532     -4.195561      7.682866
  C      -2.189072     -4.385330      6.696783
  C      -0.931828     -5.002330      7.323200
  C      -0.305927     -4.124813      8.381752
  C       0.071152     -4.677777      9.610625
  C       0.698990     -3.900743     10.585692
  C       0.963167     -2.553042     10.341608
  C       0.594520     -1.991181      9.117321
  C      -0.035734     -2.769891      8.148162
  H       0.567127     -3.041754      2.464125
  H       0.909494     -2.374307      4.084160
  H       0.412581     -1.292786      2.779233
  H      -1.239913     -3.313447      4.165302
  H      -3.015889     -1.672917      3.184857
  H      -1.078913     -2.218963      0.889054
  H      -1.482016     -0.678743      1.638462
  H      -4.369320     -0.571296      1.893591
  H      -6.277447     -0.363642      0.338733
  H      -6.084757     -1.182101     -2.007125
  H      -3.945323     -2.208027     -2.778649
  H      -2.034806     -2.431724     -1.211487
  H      -7.446018     -7.202861      7.226671
  H      -8.641182     -6.565596      6.086894
  H      -7.355822     -7.661453      5.506081
  H      -5.792780     -5.788164      6.346213
  H      -6.578539     -3.812227      5.084778
  H      -7.953123     -4.400136      3.106922
  H      -8.421491     -5.917981      3.862811
  H     -10.602422     -4.506663      3.130718
  H     -12.519928     -3.341153      4.179587
  H     -12.277745     -2.325245      6.445749
  H     -10.099802     -2.502907      7.647100
  H      -8.194327     -3.693232      6.613713
  H      -3.037231     -5.789655      9.059004
  H      -4.027825     -6.205308      7.634972
  H      -4.659468     -5.106461      8.895787
  H      -3.967142     -3.613870      7.306566
  H      -1.924596     -3.381718      6.335878
  H      -0.190481     -5.189654      6.529030
  H      -1.164719     -5.982655      7.763501
  H      -0.131637     -5.733108      9.806510
  H       0.981619     -4.351207     11.537708
  H       1.454105     -1.943016     11.100196
  H       0.801391     -0.940352      8.911068
  H      -0.312582     -2.311138      7.196860
  N      -4.274705     -2.779636      4.988385
  N      -4.406345     -1.721790      5.594397
  H      -5.335845     -1.274770      5.466682
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.155578327423
  N      -2.893487     -3.653914      2.611156
  C      -2.500893     -4.558482      1.523013
  C      -2.225267     -5.933440      2.114932
  N      -3.312723     -6.269088      3.073485
  C      -4.530300     -6.755491      2.373346
  C      -5.735783     -6.556696      3.272353
  N      -5.649306     -5.233079      3.892375
  Mo     -3.872471     -4.372226      4.152346
  N      -2.663915     -5.152573      5.480651
  C      -2.014607     -6.429707      5.154654
  C      -2.859410     -7.193363      4.147037
  H      -1.895158     -7.057885      6.051012
  H      -0.998221     -6.260692      4.754597
  H      -3.757514     -7.582048      4.646323
  H      -2.304788     -8.045807      3.720002
  H      -6.655206     -6.650908      2.671842
  H      -5.783056     -7.343664      4.045180
  H      -4.644759     -6.150801      1.463927
  H      -4.413027     -7.810344      2.073933
  H      -1.599220     -4.200228      1.008060
  H      -3.302169     -4.596007      0.766572
  H      -1.285946     -5.893064      2.682604
  H      -2.130324     -6.715439      1.342916
  C       0.281606     -2.289080      3.174475
  N      -1.084394     -2.423951      3.673381
  C      -2.234392     -2.337965      2.746816
  C      -1.901309     -1.669877      1.404590
  C      -3.098926     -1.539423      0.495259
  C      -4.292253     -0.950902      0.937930
  C      -5.390451     -0.840951      0.085644
  C      -5.315378     -1.316042     -1.228778
  C      -4.131361     -1.896326     -1.683776
  C      -3.035249     -2.007154     -0.825340
  C      -7.623390     -6.862877      6.133009
  N      -6.788134     -5.680195      6.008507
  C      -6.772743     -4.874185      4.795892
  C      -8.109386     -4.855733      4.051815
  C      -9.240567     -4.138199      4.760139
  C     -10.463603     -3.995885      4.087556
  C     -11.535972     -3.333190      4.682374
  C     -11.404983     -2.796884      5.966443
  C     -10.196302     -2.934230      6.645206
  C      -9.121195     -3.600038      6.047669
  C      -3.756937     -5.450213      8.307036
  N      -3.226758     -4.235404      7.703053
  C      -2.195433     -4.387658      6.706418
  C      -0.914433     -4.980484      7.311881
  C      -0.294536     -4.093052      8.365040
  C       0.064576     -4.629384      9.606698
  C       0.679371     -3.839770     10.579866
  C       0.947850     -2.495826     10.320324
  C       0.598171     -1.950554      9.082823
  C      -0.018378     -2.741928      8.114951
  H       0.591949     -3.045910      2.427656
  H       0.959521     -2.365647      4.036372
  H       0.431731     -1.296275      2.732908
  H      -1.184605     -3.306331      4.177391
  H      -2.986646     -1.694747      3.224379
  H      -1.097815     -2.204463      0.879923
  H      -1.500360     -0.672030      1.648067
  H      -4.363197     -0.561059      1.957721
  H      -6.308121     -0.374933      0.446821
  H      -6.173023     -1.226568     -1.896084
  H      -4.058044     -2.262739     -2.710908
  H      -2.110708     -2.462801     -1.187291
  H      -7.509658     -7.258199      7.151856
  H      -8.680495     -6.591187      6.002908
  H      -7.390732     -7.682691      5.424379
  H      -5.834750     -5.825589      6.342743
  H      -6.562771     -3.834665      5.096860
  H      -7.922859     -4.357787      3.086725
  H      -8.424761     -5.882171      3.805604
  H     -10.572287     -4.407963      3.081245
  H     -12.477215     -3.233304      4.141382
  H     -12.243277     -2.278417      6.434126
  H     -10.085458     -2.525631      7.650837
  H      -8.193069     -3.725267      6.605279
  H      -3.035121     -5.883992      9.013534
  H      -4.025915     -6.239740      7.572796
  H      -4.659123     -5.194877      8.877104
  H      -3.971204     -3.636287      7.355531
  H      -1.959579     -3.372093      6.359559
  H      -0.181895     -5.148910      6.506047
  H      -1.120613     -5.966893      7.752542
  H      -0.143103     -5.681576      9.813692
  H       0.947830     -4.277388     11.542154
  H       1.428146     -1.875543     11.077512
  H       0.809835     -0.902697      8.866661
  H      -0.279890     -2.298358      7.151616
  N      -4.271482     -2.793290      5.003564
  N      -4.396764     -1.751728      5.640289
  H      -5.313820     -1.282826      5.504780
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.157377612699
  N      -2.862365     -3.664205      2.625613
  C      -2.449667     -4.568330      1.546009
  C      -2.194978     -5.946269      2.139870
  N      -3.298889     -6.275367      3.081445
  C      -4.508207     -6.756197      2.364685
  C      -5.723285     -6.561622      3.251794
  N      -5.638873     -5.245117      3.885213
  Mo     -3.866921     -4.378200      4.155967
  N      -2.661139     -5.152835      5.486689
  C      -2.023642     -6.438833      5.176538
  C      -2.865249     -7.198519      4.164115
  H      -1.921834     -7.062546      6.078106
  H      -1.000684     -6.282692      4.788712
  H      -3.772569     -7.574446      4.656406
  H      -2.315163     -8.058772      3.747056
  H      -6.637280     -6.647332      2.641587
  H      -5.780448     -7.355640      4.016783
  H      -4.608920     -6.144767      1.457904
  H      -4.389191     -7.809467      2.060189
  H      -1.533799     -4.213720      1.053465
  H      -3.233686     -4.599808      0.771385
  H      -1.263752     -5.916698      2.721230
  H      -2.095503     -6.727278      1.367377
  C       0.316881     -2.299919      3.133541
  N      -1.038588     -2.428966      3.661505
  C      -2.209098     -2.346414      2.764864
  C      -1.914797     -1.662687      1.421430
  C      -3.137000     -1.549594      0.541935
  C      -4.331907     -0.985583      1.013740
  C      -5.455965     -0.898682      0.190898
  C      -5.403558     -1.368896     -1.123464
  C      -4.217476     -1.922640     -1.607768
  C      -3.096499     -2.013307     -0.778321
  C      -7.659713     -6.899297      6.063419
  N      -6.815681     -5.717120      5.979729
  C      -6.767537     -4.889100      4.784427
  C      -8.094452     -4.831369      4.024984
  C      -9.218720     -4.101288      4.732655
  C     -10.427237     -3.910776      4.045044
  C     -11.490938     -3.231491      4.637871
  C     -11.365999     -2.726785      5.935229
  C     -10.171688     -2.912284      6.629329
  C      -9.105208     -3.594232      6.033922
  C      -3.755897     -5.529647      8.276807
  N      -3.233110     -4.285894      7.726132
  C      -2.207138     -4.393493      6.720161
  C      -0.902356     -4.958468      7.302970
  C      -0.288390     -4.059699      8.348502
  C       0.056335     -4.576630      9.602452
  C       0.660141     -3.772060     10.570417
  C       0.931657     -2.432209     10.292256
  C       0.597237     -1.906177      9.041616
  C      -0.008150     -2.712490      8.078786
  H       0.611019     -3.063547      2.388022
  H       1.011874     -2.370719      3.981745
  H       0.459551     -1.311291      2.679937
  H      -1.128413     -3.298883      4.187935
  H      -2.956829     -1.715031      3.265702
  H      -1.115368     -2.181146      0.874051
  H      -1.524118     -0.660416      1.662558
  H      -4.383526     -0.602542      2.034424
  H      -6.376316     -0.454470      0.574683
  H      -6.281057     -1.296982     -1.768583
  H      -4.162441     -2.283917     -2.635303
  H      -2.170494     -2.449260     -1.161984
  H      -7.567440     -7.315394      7.075813
  H      -8.712994     -6.621405      5.918724
  H      -7.416815     -7.705300      5.344153
  H      -5.876180     -5.871547      6.344097
  H      -6.543424     -3.860308      5.110206
  H      -7.886946     -4.320261      3.071202
  H      -8.425434     -5.847335      3.756745
  H     -10.531607     -4.296608      3.027757
  H     -12.420715     -3.093290      4.084355
  H     -12.197466     -2.195267      6.401078
  H     -10.065552     -2.528709      7.645629
  H      -8.188803     -3.757268      6.602382
  H      -3.029983     -5.991564      8.961854
  H      -4.020124     -6.285004      7.504673
  H      -4.660605     -5.306880      8.857086
  H      -3.984127     -3.676317      7.406718
  H      -2.001383     -3.366360      6.388509
  H      -0.179929     -5.104822      6.484548
  H      -1.079964     -5.949960      7.742950
  H      -0.154694     -5.625631      9.822772
  H       0.917547     -4.194860     11.542982
  H       1.403357     -1.800033     11.045641
  H       0.812700     -0.861762      8.812118
  H      -0.256966     -2.286100      7.103660
  N      -4.276678     -2.810959      5.021563
  N      -4.401825     -1.787844      5.689013
  H      -5.308726     -1.300032      5.544877
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.159048184441
  N      -2.832047     -3.675203      2.637527
  C      -2.397601     -4.580086      1.568691
  C      -2.161875     -5.960218      2.165719
  N      -3.281706     -6.282525      3.090010
  C      -4.482980     -6.756883      2.356113
  C      -5.707409     -6.565610      3.231017
  N      -5.625546     -5.256461      3.878353
  Mo     -3.859426     -4.383850      4.158570
  N      -2.659982     -5.154445      5.495345
  C      -2.033663     -6.448909      5.201097
  C      -2.869653     -7.204782      4.181607
  H      -1.951143     -7.069262      6.107157
  H      -1.003196     -6.305756      4.828289
  H      -3.786739     -7.569172      4.664369
  H      -2.323014     -8.072283      3.775146
  H      -6.615722     -6.642042      2.611057
  H      -5.775006     -7.366878      3.987619
  H      -4.570085     -6.138678      1.452225
  H      -4.362873     -7.808575      2.046320
  H      -1.467663     -4.228980      1.099813
  H      -3.162877     -4.607889      0.775040
  H      -1.239078     -5.939866      2.760875
  H      -2.057151     -6.740728      1.393254
  C       0.355894     -2.327009      3.081166
  N      -0.988109     -2.439126      3.642355
  C      -2.180196     -2.356667      2.779500
  C      -1.926386     -1.659859      1.433391
  C      -3.175313     -1.554055      0.591572
  C      -4.351986     -0.983462      1.097044
  C      -5.500553     -0.904274      0.310523
  C      -5.492111     -1.390852     -1.000885
  C      -4.325254     -1.951852     -1.518893
  C      -3.178663     -2.033016     -0.725924
  C      -7.688721     -6.931442      5.999353
  N      -6.836586     -5.751725      5.953469
  C      -6.758695     -4.905395      4.774407
  C      -8.075679     -4.813693      3.999915
  C      -9.195916     -4.073247      4.703789
  C     -10.388465     -3.841712      3.999131
  C     -11.446995     -3.147910      4.585302
  C     -11.332843     -2.668993      5.893283
  C     -10.154084     -2.895490      6.604680
  C      -9.092970     -3.591915      6.016063
  C      -3.762821     -5.606448      8.250352
  N      -3.245881     -4.338783      7.750451
  C      -2.222841     -4.402614      6.737372
  C      -0.896387     -4.940065      7.299467
  C      -0.287393     -4.027001      8.334732
  C       0.043282     -4.518468      9.602505
  C       0.638861     -3.694714     10.559687
  C       0.915918     -2.361202     10.255998
  C       0.595766     -1.860583      8.990819
  C      -0.001535     -2.685793      8.039173
  H       0.625884     -3.103646      2.339622
  H       1.070850     -2.392555      3.914407
  H       0.495085     -1.344663      2.610601
  H      -1.070323     -3.295712      4.192294
  H      -2.919584     -1.735187      3.305322
  H      -1.140495     -2.170518      0.860415
  H      -1.535047     -0.656412      1.667704
  H      -4.367330     -0.588563      2.116315
  H      -6.405684     -0.453851      0.719585
  H      -6.388466     -1.324930     -1.618051
  H      -4.305035     -2.325427     -2.544976
  H      -2.267118     -2.474218     -1.135155
  H      -7.616444     -7.365435      7.005529
  H      -8.737753     -6.646270      5.841310
  H      -7.436021     -7.725777      5.271338
  H      -5.910760     -5.918006      6.345823
  H      -6.523632     -3.886272      5.121465
  H      -7.848175     -4.291429      3.056740
  H      -8.419554     -5.819717      3.711874
  H     -10.484672     -4.205953      2.973078
  H     -12.364233     -2.977408      4.017802
  H     -12.159897     -2.125878      6.353966
  H     -10.056236     -2.532276      7.629347
  H      -8.189335     -3.787622      6.597457
  H      -3.031320     -6.095151      8.912544
  H      -4.027279     -6.327371      7.445387
  H      -4.668218     -5.412456      8.839973
  H      -4.001947     -3.726729      7.452960
  H      -2.045358     -3.366137      6.419355
  H      -0.184621     -5.065388      6.468294
  H      -1.046387     -5.936205      7.739429
  H      -0.172012     -5.562670      9.841849
  H       0.886170     -4.097556     11.543512
  H       1.381706     -1.714506     11.000948
  H       0.816898     -0.821896      8.741214
  H      -0.238507     -2.281033      7.051542
  N      -4.283824     -2.828916      5.040096
  N      -4.411754     -1.824956      5.736923
  H      -5.308259     -1.319740      5.584649
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.160614419128
  N      -2.798568     -3.684098      2.649166
  C      -2.341319     -4.591078      1.592283
  C      -2.126833     -5.973868      2.192472
  N      -3.264398     -6.287378      3.097446
  C      -4.457516     -6.751118      2.343478
  C      -5.692041     -6.559856      3.204169
  N      -5.611156     -5.258812      3.866792
  Mo     -3.850607     -4.385373      4.157653
  N      -2.664091     -5.156564      5.505624
  C      -2.053386     -6.462185      5.228171
  C      -2.881182     -7.211172      4.197679
  H      -1.994752     -7.080012      6.137875
  H      -1.014037     -6.336608      4.873751
  H      -3.810516     -7.562192      4.666286
  H      -2.339433     -8.087224      3.802988
  H      -6.593385     -6.623819      2.573067
  H      -5.773974     -7.368421      3.951126
  H      -4.528718     -6.125770      1.443346
  H      -4.338245     -7.800943      2.027649
  H      -1.396680     -4.244846      1.149674
  H      -3.085031     -4.614869      0.778397
  H      -1.214170     -5.963421      2.802767
  H      -2.016167     -6.753802      1.420392
  C       0.397374     -2.372116      3.016673
  N      -0.930611     -2.456692      3.618860
  C      -2.144722     -2.367256      2.796074
  C      -1.930192     -1.652387      1.452241
  C      -3.205007     -1.552358      0.648937
  C      -4.371525     -0.993822      1.192770
  C      -5.548211     -0.928590      0.446229
  C      -5.577957     -1.414331     -0.863612
  C      -4.420956     -1.960620     -1.420667
  C      -3.246495     -2.029277     -0.667355
  C      -7.722143     -6.949934      5.928316
  N      -6.858290     -5.777239      5.920910
  C      -6.749607     -4.913559      4.759461
  C      -8.055642     -4.791772      3.969258
  C      -9.174588     -4.048860      4.671144
  C     -10.353781     -3.792129      3.955638
  C     -11.412189     -3.098119      4.540475
  C     -11.310442     -2.642121      5.857692
  C     -10.143882     -2.891701      6.578763
  C      -9.083850     -3.590082      5.992265
  C      -3.776255     -5.650847      8.237952
  N      -3.254867     -4.376694      7.775328
  C      -2.237744     -4.415046      6.754995
  C      -0.894466     -4.932794      7.301000
  C      -0.285325     -4.002542      8.319757
  C       0.025189     -4.458786      9.605074
  C       0.615827     -3.611543     10.544409
  C       0.907812     -2.290265     10.205085
  C       0.607600     -1.824785      8.921993
  C       0.015349     -2.673249      7.988495
  H       0.631633     -3.162050      2.277163
  H       1.135262     -2.439956      3.828413
  H       0.537634     -1.398377      2.530078
  H      -1.007367     -3.298272      4.190651
  H      -2.872077     -1.756117      3.350382
  H      -1.156375     -2.152349      0.853626
  H      -1.540921     -0.648262      1.685774
  H      -4.357607     -0.602035      2.212063
  H      -6.445981     -0.489905      0.885412
  H      -6.496733     -1.359397     -1.449765
  H      -4.430599     -2.332405     -2.446129
  H      -2.343266     -2.459872     -1.106761
  H      -7.672106     -7.402450      6.928027
  H      -8.765874     -6.652160      5.756822
  H      -7.462455     -7.733660      5.191252
  H      -5.946199     -5.957786      6.340283
  H      -6.505998     -3.904132      5.127794
  H      -7.810609     -4.257552      3.037347
  H      -8.408757     -5.788643      3.661255
  H     -10.440828     -4.138842      2.922806
  H     -12.319538     -2.910030      3.965452
  H     -12.137014     -2.098762      6.317645
  H     -10.055508     -2.545872      7.610176
  H      -8.191380     -3.805291      6.580789
  H      -3.038973     -6.164275      8.875108
  H      -4.056734     -6.341952      7.415990
  H      -4.675806     -5.465715      8.839074
  H      -4.015763     -3.754576      7.497756
  H      -2.078639     -3.373425      6.446394
  H      -0.193545     -5.047430      6.459919
  H      -1.024274     -5.929068      7.746214
  H      -0.201759     -5.493238      9.872797
  H       0.848128     -3.986298     11.542552
  H       1.370040     -1.626168     10.936297
  H       0.840886     -0.796273      8.644061
  H      -0.205953     -2.297227      6.986105
  N      -4.288391     -2.842384      5.054910
  N      -4.419673     -1.857477      5.779758
  H      -5.302861     -1.332248      5.619590
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.162081291067
  N      -2.767757     -3.697433      2.659005
  C      -2.291879     -4.605430      1.610986
  C      -2.093510     -5.990130      2.212840
  N      -3.244275     -6.296663      3.102657
  C      -4.431568     -6.750646      2.331973
  C      -5.674356     -6.558853      3.180842
  N      -5.592096     -5.265625      3.858160
  Mo     -3.837865     -4.391422      4.155969
  N      -2.664221     -5.165667      5.513835
  C      -2.064522     -6.479563      5.250017
  C      -2.884305     -7.222951      4.208294
  H      -2.025787     -7.096005      6.161947
  H      -1.017822     -6.367991      4.912097
  H      -3.823157     -7.565139      4.664026
  H      -2.345635     -8.104780      3.822312
  H      -6.569523     -6.609896      2.539942
  H      -5.770572     -7.374273      3.918435
  H      -4.491148     -6.119106      1.435374
  H      -4.313369     -7.798707      2.010224
  H      -1.336228     -4.262088      1.189355
  H      -3.017639     -4.626209      0.780984
  H      -1.188508     -5.986866      2.834245
  H      -1.978607     -6.769323      1.440857
  C       0.436118     -2.426327      2.948287
  N      -0.873468     -2.480784      3.591695
  C      -2.109415     -2.383644      2.808577
  C      -1.936181     -1.653892      1.465638
  C      -3.236718     -1.550944      0.707018
  C      -4.379218     -0.984159      1.291105
  C      -5.582142     -0.920209      0.589014
  C      -5.663347     -1.415607     -0.716028
  C      -4.530733     -1.969351     -1.313600
  C      -3.329563     -2.036065     -0.604532
  C      -7.745275     -6.969924      5.865923
  N      -6.869674     -5.807354      5.892025
  C      -6.734385     -4.926083      4.748885
  C      -8.028525     -4.770752      3.944052
  C      -9.145187     -4.023550      4.643481
  C     -10.307824     -3.731074      3.912209
  C     -11.363726     -3.030429      4.492656
  C     -11.275426     -2.603202      5.821768
  C     -10.124896     -2.888185      6.558443
  C      -9.067669     -3.593481      5.976004
  C      -3.784773     -5.725636      8.222187
  N      -3.268718     -4.432428      7.798250
  C      -2.254795     -4.432137      6.769515
  C      -0.895932     -4.920737      7.302217
  C      -0.297447     -3.968102      8.304883
  C      -0.013329     -4.383493      9.609188
  C       0.563832     -3.507648     10.530881
  C       0.869325     -2.199652     10.154766
  C       0.595640     -1.775515      8.851854
  C       0.015909     -2.652082      7.936912
  H       0.633822     -3.230201      2.212573
  H       1.196755     -2.495796      3.737981
  H       0.577125     -1.462309      2.444747
  H      -0.945061     -3.307885      4.184536
  H      -2.821600     -1.781216      3.391005
  H      -1.182715     -2.150773      0.839998
  H      -1.540029     -0.651807      1.694959
  H      -4.326865     -0.585646      2.307327
  H      -6.460367     -0.475311      1.059413
  H      -6.603111     -1.361943     -1.267275
  H      -4.580026     -2.348462     -2.336090
  H      -2.445762     -2.472193     -1.076142
  H      -7.713204     -7.440210      6.857518
  H      -8.782883     -6.657612      5.687165
  H      -7.484269     -7.743730      5.118587
  H      -5.970680     -6.001099      6.332282
  H      -6.481924     -3.926810      5.137702
  H      -7.763295     -4.224524      3.024627
  H      -8.393734     -5.756366      3.614151
  H     -10.383797     -4.055155      2.870171
  H     -12.258256     -2.814558      3.905313
  H     -12.099806     -2.054624      6.278870
  H     -10.047275     -2.564853      7.599040
  H      -8.188332     -3.837337      6.576406
  H      -3.043511     -6.258754      8.834873
  H      -4.071351     -6.388908      7.379832
  H      -4.679526     -5.564199      8.838152
  H      -4.030377     -3.807885      7.535346
  H      -2.122689     -3.384102      6.471879
  H      -0.202529     -5.022888      6.452559
  H      -0.999214     -5.916586      7.753675
  H      -0.250205     -5.407085      9.907123
  H       0.775879     -3.849664     11.544837
  H       1.321826     -1.514475     10.872545
  H       0.840332     -0.758762      8.542875
  H      -0.184514     -2.308720      6.918500
  N      -4.286089     -2.857528      5.067560
  N      -4.421480     -1.891177      5.816283
  H      -5.291158     -1.346514      5.648947
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.163367585533
  N      -2.740071     -3.713392      2.668250
  C      -2.244572     -4.623215      1.629996
  C      -2.056279     -6.007506      2.237251
  N      -3.219499     -6.308987      3.111845
  C      -4.398788     -6.756259      2.323579
  C      -5.651575     -6.566362      3.157737
  N      -5.570663     -5.280424      3.848606
  Mo     -3.825081     -4.400908      4.152355
  N      -2.664934     -5.175303      5.523995
  C      -2.074501     -6.496458      5.276252
  C      -2.882419     -7.236507      4.223297
  H      -2.055523     -7.109281      6.191508
  H      -1.021028     -6.397425      4.955539
  H      -3.830426     -7.572348      4.664583
  H      -2.344151     -8.122684      3.846976
  H      -6.538743     -6.605814      2.504625
  H      -5.763249     -7.387966      3.886220
  H      -4.447640     -6.119354      1.429843
  H      -4.278032     -7.802693      1.996963
  H      -1.280959     -4.279723      1.225754
  H      -2.954349     -4.645349      0.785768
  H      -1.158638     -6.006203      2.869832
  H      -1.934576     -6.787834      1.467361
  C       0.469129     -2.474598      2.876649
  N      -0.820798     -2.502243      3.562024
  C      -2.080073     -2.400933      2.820051
  C      -1.953112     -1.652360      1.481654
  C      -3.280079     -1.544318      0.772777
  C      -4.395154     -0.970228      1.400777
  C      -5.625208     -0.905340      0.748810
  C      -5.762263     -1.407136     -0.549353
  C      -4.657349     -1.967008     -1.191065
  C      -3.428437     -2.034031     -0.531785
  C      -7.763772     -6.998119      5.804951
  N      -6.879450     -5.844192      5.860545
  C      -6.719729     -4.946735      4.735512
  C      -8.000277     -4.761749      3.915384
  C      -9.115000     -4.003765      4.606351
  C     -10.262329     -3.685036      3.861683
  C     -11.314449     -2.969469      4.431365
  C     -11.236658     -2.552174      5.762516
  C     -10.101631     -2.863584      6.512493
  C      -9.048696     -3.585198      5.940981
  C      -3.798505     -5.770833      8.211310
  N      -3.276371     -4.472097      7.816985
  C      -2.266836     -4.449615      6.783004
  C      -0.896774     -4.917973      7.307394
  C      -0.303126     -3.944100      8.291684
  C      -0.055149     -4.315072      9.616909
  C       0.512007     -3.412010     10.519131
  C       0.842832     -2.121846     10.103827
  C       0.604270     -1.742076      8.780062
  C       0.035154     -2.646047      7.884421
  H       0.635641     -3.292319      2.147273
  H       1.255337     -2.540513      3.642238
  H       0.603980     -1.518746      2.353782
  H      -0.884655     -3.315102      4.177490
  H      -2.775843     -1.809737      3.433386
  H      -1.222301     -2.144112      0.826234
  H      -1.550078     -0.652610      1.709268
  H      -4.301437     -0.565595      2.411936
  H      -6.480843     -0.454503      1.253336
  H      -6.723491     -1.352769     -1.061177
  H      -4.749161     -2.350093     -2.209242
  H      -2.566353     -2.473395     -1.039198
  H      -7.748400     -7.484428      6.788978
  H      -8.796473     -6.673706      5.619355
  H      -7.501238     -7.762893      5.048351
  H      -5.991973     -6.044701      6.319690
  H      -6.461708     -3.956541      5.143407
  H      -7.714007     -4.210919      3.005189
  H      -8.377282     -5.737522      3.570264
  H     -10.328874     -4.000291      2.817653
  H     -12.196915     -2.733039      3.833352
  H     -12.057591     -1.990514      6.211108
  H     -10.032459     -2.547594      7.554022
  H      -8.181674     -3.848704      6.550399
  H      -3.053221     -6.329146      8.797141
  H      -4.107207     -6.407815      7.356409
  H      -4.681170     -5.615993      8.845650
  H      -4.036822     -3.840980      7.568425
  H      -2.153252     -3.396713      6.494960
  H      -0.209621     -5.018424      6.452842
  H      -0.982450     -5.910973      7.769154
  H      -0.311738     -5.323857      9.947908
  H       0.696703     -3.718620     11.549926
  H       1.287723     -1.416581     10.807052
  H       0.868522     -0.739975      8.439204
  H      -0.137779     -2.337770      6.849254
  N      -4.283447     -2.874832      5.071285
  N      -4.425885     -1.927432      5.840787
  H      -5.280815     -1.363541      5.665223
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.164505556985
  N      -2.706395     -3.730024      2.675587
  C      -2.198143     -4.643547      1.645694
  C      -2.024802     -6.027175      2.257961
  N      -3.200565     -6.318725      3.117655
  C      -4.372376     -6.754261      2.311519
  C      -5.634821     -6.559839      3.129184
  N      -5.549360     -5.282291      3.834814
  Mo     -3.809347     -4.405265      4.145992
  N      -2.669876     -5.187452      5.531244
  C      -2.090568     -6.516065      5.298283
  C      -2.888659     -7.249832      4.233095
  H      -2.092830     -7.125204      6.216327
  H      -1.030798     -6.430857      4.994048
  H      -3.846031     -7.577986      4.659440
  H      -2.352711     -8.140653      3.864651
  H      -6.512353     -6.582084      2.462364
  H      -5.768223     -7.386835      3.847606
  H      -4.407130     -6.112513      1.420740
  H      -4.253188     -7.799310      1.980153
  H      -1.228173     -4.303616      1.255805
  H      -2.893736     -4.664015      0.789886
  H      -1.134637     -6.030232      2.900753
  H      -1.899392     -6.809630      1.490841
  C       0.508698     -2.540676      2.806192
  N      -0.758646     -2.532779      3.531164
  C      -2.037445     -2.423102      2.829392
  C      -1.951955     -1.657484      1.498055
  C      -3.302366     -1.541091      0.836038
  C      -4.389671     -0.956143      1.503216
  C      -5.645227     -0.890723      0.900104
  C      -5.835937     -1.401893     -0.387749
  C      -4.758776     -1.970977     -1.068791
  C      -3.504365     -2.039165     -0.457832
  C      -7.787096     -7.009527      5.736921
  N      -6.890933     -5.867191      5.820666
  C      -6.705752     -4.951586      4.716797
  C      -7.972044     -4.733492      3.883570
  C      -9.086851     -3.980023      4.578340
  C     -10.220278     -3.630982      3.826714
  C     -11.273066     -2.923813      4.403878
  C     -11.209514     -2.546490      5.749970
  C     -10.088503     -2.887393      6.506494
  C      -9.034564     -3.600160      5.926867
  C      -3.810472     -5.821425      8.200660
  N      -3.288189     -4.513401      7.831612
  C      -2.282580     -4.466521      6.791120
  C      -0.901505     -4.910596      7.308223
  C      -0.319121     -3.911931      8.274627
  C      -0.109301     -4.234359      9.618881
  C       0.442762     -3.300803     10.499385
  C       0.795158     -2.029269     10.044939
  C       0.592975     -1.697822      8.702621
  C       0.039786     -2.632397      7.828566
  H       0.642703     -3.374482      2.088174
  H       1.317526     -2.603674      3.547903
  H       0.640930     -1.597332      2.261523
  H      -0.817908     -3.327945      4.168529
  H      -2.711594     -1.839818      3.473383
  H      -1.244360     -2.147513      0.815168
  H      -1.539588     -0.661307      1.725057
  H      -4.256185     -0.542136      2.506459
  H      -6.478438     -0.431603      1.435238
  H      -6.817058     -1.347086     -0.861130
  H      -4.891484     -2.360216     -2.080003
  H      -2.664541     -2.484596     -0.997326
  H      -7.788770     -7.512509      6.712948
  H      -8.814791     -6.670840      5.545790
  H      -7.526245     -7.765083      4.970314
  H      -6.014762     -6.076340      6.297106
  H      -6.441186     -3.972359      5.146430
  H      -7.667625     -4.167364      2.989032
  H      -8.356451     -5.697138      3.512174
  H     -10.275209     -3.917264      2.772188
  H     -12.145080     -2.664664      3.801433
  H     -12.031619     -1.992914      6.205051
  H     -10.031510     -2.603225      7.560117
  H      -8.179458     -3.888903      6.541597
  H      -3.060123     -6.402048      8.756906
  H      -4.138488     -6.433778      7.333923
  H      -4.678101     -5.680256      8.859212
  H      -4.046223     -3.875619      7.597622
  H      -2.190531     -3.408538      6.513505
  H      -0.219271     -5.009725      6.448639
  H      -0.966400     -5.900665      7.781715
  H      -0.382375     -5.227511      9.982684
  H       0.599151     -3.568741     11.545071
  H       1.228413     -1.301346     10.731785
  H       0.873379     -0.711271      8.329743
  H      -0.105246     -2.361944      6.778526
  N      -4.271050     -2.879336      5.067415
  N      -4.418166     -1.941373      5.849256
  H      -5.255158     -1.355796      5.660061
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.165494049073
  N      -2.680375     -3.746480      2.680344
  C      -2.158416     -4.661371      1.659221
  C      -1.990690     -6.041906      2.279042
  N      -3.176655     -6.329426      3.125029
  C      -4.339434     -6.760173      2.304155
  C      -5.611085     -6.567720      3.106851
  N      -5.526668     -5.297887      3.825665
  Mo     -3.794738     -4.413758      4.141022
  N      -2.671446     -5.198998      5.539325
  C      -2.097280     -6.531284      5.319164
  C      -2.883020     -7.262105      4.243530
  H      -2.117199     -7.136411      6.239522
  H      -1.032779     -6.452972      5.030115
  H      -3.847150     -7.588707      4.655821
  H      -2.344237     -8.153723      3.881259
  H      -6.479354     -6.576963      2.426934
  H      -5.761279     -7.400053      3.816023
  H      -4.364401     -6.114929      1.415038
  H      -4.216915     -7.804148      1.969555
  H      -1.185318     -4.318697      1.280139
  H      -2.843010     -4.685435      0.794310
  H      -1.107207     -6.042654      2.931542
  H      -1.857657     -6.827663      1.516325
  C       0.535827     -2.601394      2.727610
  N      -0.706154     -2.556567      3.494464
  C      -2.005252     -2.441991      2.834734
  C      -1.966855     -1.658953      1.511999
  C      -3.343060     -1.531377      0.907747
  C      -4.391409     -0.927963      1.618377
  C      -5.673076     -0.855677      1.074285
  C      -5.929263     -1.379565     -0.197036
  C      -4.891502     -1.967272     -0.921067
  C      -3.610524     -2.041955     -0.368856
  C      -7.797543     -7.042882      5.677246
  N      -6.897468     -5.905664      5.785813
  C      -6.692240     -4.973535      4.701697
  C      -7.944200     -4.730631      3.854518
  C      -9.059402     -3.967664      4.539591
  C     -10.176413     -3.593226      3.774293
  C     -11.226249     -2.871403      4.340309
  C     -11.175960     -2.504887      5.688431
  C     -10.072189     -2.872138      6.458949
  C      -9.020914     -3.599397      5.890210
  C      -3.821615     -5.847855      8.197388
  N      -3.294145     -4.538854      7.843995
  C      -2.291853     -4.480409      6.799896
  C      -0.905222     -4.910025      7.317226
  C      -0.327659     -3.890120      8.264701
  C      -0.166964     -4.161812      9.627721
  C       0.375118     -3.202257     10.487255
  C       0.765611     -1.956064      9.993914
  C       0.611208     -1.674905      8.633061
  C       0.068316     -2.635519      7.779862
  H       0.635704     -3.453583      2.026639
  H       1.368441     -2.659212      3.442521
  H       0.662530     -1.672958      2.156052
  H      -0.756865     -3.333864      4.155347
  H      -2.657553     -1.869031      3.510217
  H      -1.289210     -2.146532      0.797415
  H      -1.540672     -0.667644      1.734724
  H      -4.207364     -0.502996      2.608412
  H      -6.474861     -0.381273      1.642459
  H      -6.930705     -1.319782     -0.624383
  H      -5.075258     -2.366102     -1.920771
  H      -2.801969     -2.501237     -0.942658
  H      -7.811614     -7.559238      6.645815
  H      -8.822316     -6.698648      5.480545
  H      -7.533214     -7.788998      4.903008
  H      -6.032685     -6.118828      6.279307
  H      -6.425883     -4.003110      5.149911
  H      -7.620161     -4.160738      2.969185
  H      -8.335253     -5.685901      3.469026
  H     -10.219478     -3.870077      2.717685
  H     -12.085065     -2.591272      3.726766
  H     -11.995617     -1.939076      6.134317
  H     -10.025880     -2.596211      7.513778
  H      -8.178814     -3.907153      6.514000
  H      -3.066061     -6.446370      8.724521
  H      -4.173555     -6.440278      7.327800
  H      -4.671943     -5.713206      8.878467
  H      -4.051555     -3.891205      7.625447
  H      -2.210342     -3.419225      6.530144
  H      -0.225141     -5.017561      6.457707
  H      -0.962293     -5.893469      7.805927
  H      -0.470164     -5.134197     10.023307
  H       0.493879     -3.430010     11.548192
  H       1.191194     -1.208552     10.665223
  H       0.920362     -0.708842      8.229583
  H      -0.040583     -2.405210      6.715593
  N      -4.265194     -2.888458      5.056717
  N      -4.422904     -1.958746      5.844180
  H      -5.246355     -1.360664      5.637103
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.166303107269
  N      -2.649623     -3.764942      2.682958
  C      -2.120146     -4.683816      1.669419
  C      -1.960321     -6.061210      2.297648
  N      -3.157227     -6.341832      3.130560
  C      -4.310700     -6.768185      2.295155
  C      -5.592103     -6.572775      3.081264
  N      -5.507153     -5.310131      3.812192
  Mo     -3.779780     -4.422295      4.134219
  N      -2.674646     -5.210905      5.545513
  C      -2.105894     -6.547252      5.338057
  C      -2.881398     -7.275650      4.253053
  H      -2.143626     -7.147649      6.260962
  H      -1.037320     -6.476083      5.063103
  H      -3.851805     -7.599013      4.652800
  H      -2.341044     -8.168794      3.896804
  H      -6.449840     -6.567931      2.387782
  H      -5.760838     -7.408744      3.781579
  H      -4.322905     -6.121848      1.406443
  H      -4.186679     -7.811851      1.960003
  H      -1.144898     -4.341347      1.297849
  H      -2.796910     -4.710901      0.798197
  H      -1.084352     -6.059646      2.960167
  H      -1.820151     -6.851718      1.540911
  C       0.565606     -2.660340      2.656588
  N      -0.651821     -2.580847      3.458996
  C      -1.967766     -2.462705      2.838618
  C      -1.972287     -1.661656      1.526604
  C      -3.370964     -1.522574      0.979442
  C      -4.379514     -0.900230      1.729627
  C      -5.685933     -0.825763      1.246226
  C      -6.006478     -1.366969     -0.003130
  C      -5.008073     -1.972532     -0.766583
  C      -3.701913     -2.049333     -0.274949
  C      -7.816720     -7.063248      5.609985
  N      -6.909317     -5.934370      5.743351
  C      -6.681405     -4.986436      4.679976
  C      -7.919336     -4.717407      3.820738
  C      -9.034549     -3.952840      4.504314
  C     -10.136059     -3.549635      3.732041
  C     -11.184498     -2.826648      4.299334
  C     -11.148559     -2.488341      5.655397
  C     -10.060432     -2.884158      6.432733
  C      -9.010313     -3.612250      5.862793
  C      -3.830573     -5.873016      8.187686
  N      -3.303902     -4.561260      7.849278
  C      -2.302643     -4.490226      6.804857
  C      -0.910326     -4.903929      7.325103
  C      -0.339284     -3.862475      8.252514
  C      -0.232155     -4.080870      9.630528
  C       0.298527     -3.096505     10.468937
  C       0.729421     -1.878773      9.939224
  C       0.627222     -1.650202      8.563503
  C       0.096628     -2.635904      7.731192
  H       0.637223     -3.531196      1.975742
  H       1.419351     -2.708991      3.346778
  H       0.684052     -1.748476      2.057139
  H      -0.693955     -3.338352      4.143167
  H      -2.598797     -1.900096      3.542839
  H      -1.325115     -2.143920      0.780426
  H      -1.533203     -0.675654      1.746410
  H      -4.144275     -0.463070      2.703084
  H      -6.456496     -0.336343      1.844205
  H      -7.027336     -1.305992     -0.383386
  H      -5.242670     -2.383976     -1.750452
  H      -2.925248     -2.524336     -0.879038
  H      -7.845149     -7.593138      6.571284
  H      -8.837783     -6.709663      5.406822
  H      -7.550291     -7.800367      4.828229
  H      -6.055783     -6.152725      6.254161
  H      -6.409953     -4.026265      5.147328
  H      -7.578438     -4.138231      2.947895
  H      -8.314125     -5.663419      3.416332
  H     -10.167488     -3.804980      2.669575
  H     -12.031354     -2.524055      3.680822
  H     -11.967655     -1.922263      6.101941
  H     -10.025685     -2.630665      7.493763
  H      -8.181034     -3.942905      6.491041
  H      -3.064004     -6.490921      8.680440
  H      -4.208633     -6.444013      7.312596
  H      -4.661086     -5.748965      8.895289
  H      -4.060342     -3.911889      7.645015
  H      -2.233060     -3.427247      6.540840
  H      -0.231062     -5.022806      6.467266
  H      -0.961461     -5.878373      7.831546
  H      -0.568184     -5.030289     10.054304
  H       0.376381     -3.282483     11.542057
  H       1.145961     -1.112055     10.594423
  H       0.966861     -0.706203      8.133164
  H       0.027045     -2.448659      6.655155
  N      -4.255248     -2.891732      5.040724
  N      -4.420563     -1.958938      5.824776
  H      -5.226414     -1.345269      5.592233
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.166961349634
  N      -2.625317     -3.784155      2.685260
  C      -2.096719     -4.704829      1.673377
  C      -1.936628     -6.079050      2.307312
  N      -3.139357     -6.357461      3.132990
  C      -4.285955     -6.784681      2.288908
  C      -5.575020     -6.587806      3.062507
  N      -5.490562     -5.331320      3.803365
  Mo     -3.766878     -4.437065      4.131137
  N      -2.674596     -5.228228      5.550106
  C      -2.103806     -6.564341      5.349156
  C      -2.870573     -7.292424      4.257057
  H      -2.152507     -7.162568      6.272693
  H      -1.032855     -6.492855      5.084142
  H      -3.843466     -7.618547      4.648452
  H      -2.325265     -8.183257      3.902649
  H      -6.424399     -6.571846      2.358573
  H      -5.757028     -7.426977      3.755634
  H      -4.290172     -6.139725      1.398951
  H      -4.159390     -7.828714      1.955684
  H      -1.123332     -4.361019      1.299839
  H      -2.774565     -4.735671      0.802741
  H      -1.065111     -6.072021      2.975708
  H      -1.790317     -6.873295      1.555882
  C       0.590606     -2.705617      2.596018
  N      -0.606185     -2.599129      3.427037
  C      -1.937006     -2.483002      2.842209
  C      -1.982685     -1.665758      1.540723
  C      -3.400995     -1.517775      1.047527
  C      -4.369361     -0.869390      1.827960
  C      -5.694698     -0.789795      1.400133
  C      -6.074256     -1.352906      0.177172
  C      -5.116013     -1.984659     -0.616196
  C      -3.790595     -2.066375     -0.180396
  C      -7.837514     -7.087752      5.547875
  N      -6.921317     -5.969587      5.705960
  C      -6.671044     -5.006338      4.663564
  C      -7.895060     -4.707893      3.793924
  C      -9.006163     -3.933932      4.473811
  C     -10.088230     -3.495525      3.692562
  C     -11.131010     -2.762115      4.257304
  C     -11.109287     -2.448854      5.619627
  C     -10.040199     -2.879363      6.405798
  C      -8.995553     -3.617337      5.838505
  C      -3.824546     -5.911042      8.188361
  N      -3.308996     -4.592901      7.858346
  C      -2.311712     -4.503726      6.809389
  C      -0.910787     -4.895985      7.326108
  C      -0.352788     -3.833992      8.238480
  C      -0.294062     -4.007128      9.625424
  C       0.218054     -2.999364     10.447726
  C       0.676121     -1.802606      9.892010
  C       0.620712     -1.618443      8.507505
  C       0.110324     -2.627952      7.691124
  H       0.645578     -3.594254      1.937303
  H       1.462299     -2.738371      3.264766
  H       0.696121     -1.810040      1.969493
  H      -0.637379     -3.337520      4.132895
  H      -2.549992     -1.932572      3.571506
  H      -1.365439     -2.141416      0.764905
  H      -1.532059     -0.683787      1.756330
  H      -4.084595     -0.415509      2.781006
  H      -6.433653     -0.278473      2.019657
  H      -7.109215     -1.286756     -0.160576
  H      -5.397538     -2.411784     -1.580705
  H      -3.045228     -2.561705     -0.807561
  H      -7.878942     -7.631345      6.500727
  H      -8.853645     -6.722702      5.340770
  H      -7.570960     -7.815316      4.757756
  H      -6.079860     -6.195041      6.232109
  H      -6.391623     -4.057824      5.149702
  H      -7.535298     -4.122720      2.932655
  H      -8.297354     -5.643622      3.373234
  H     -10.108164     -3.731048      2.625244
  H     -11.962805     -2.431797      3.632016
  H     -11.924340     -1.875052      6.063688
  H     -10.016476     -2.645526      7.471713
  H      -8.181251     -3.974739      6.472358
  H      -3.044376     -6.533131      8.648482
  H      -4.220664     -6.468511      7.314586
  H      -4.635803     -5.804864      8.920378
  H      -4.069709     -3.939620      7.672636
  H      -2.259669     -3.439048      6.550402
  H      -0.234775     -5.017096      6.464852
  H      -0.948308     -5.864897      7.845263
  H      -0.652883     -4.939473     10.068030
  H       0.259659     -3.150275     11.527818
  H       1.077861     -1.017319     10.534527
  H       0.980614     -0.690084      8.059145
  H       0.074795     -2.476986      6.607856
  N      -4.249401     -2.903071      5.026277
  N      -4.424985     -1.965262      5.800657
  H      -5.214257     -1.342229      5.537884
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.167583508303
  N      -2.600929     -3.805560      2.686929
  C      -2.079634     -4.729209      1.674345
  C      -1.915431     -6.099647      2.315074
  N      -3.122041     -6.376997      3.136648
  C      -4.262323     -6.810886      2.287611
  C      -5.557387     -6.610675      3.050796
  N      -5.475538     -5.356331      3.794757
  Mo     -3.754774     -4.454533      4.127998
  N      -2.672643     -5.242850      5.554706
  C      -2.097817     -6.578319      5.360219
  C      -2.856665     -7.310022      4.264154
  H      -2.154013     -7.174012      6.285022
  H      -1.025437     -6.505215      5.102492
  H      -3.830769     -7.639115      4.650051
  H      -2.306136     -8.198756      3.912640
  H      -6.400512     -6.589880      2.339111
  H      -5.747438     -7.450239      3.741597
  H      -4.260642     -6.172152      1.393158
  H      -4.132536     -7.856876      1.961968
  H      -1.110393     -4.385015      1.291811
  H      -2.764373     -4.765848      0.809299
  H      -1.047665     -6.083621      2.988086
  H      -1.762460     -6.898718      1.570115
  C       0.613761     -2.740094      2.541712
  N      -0.564628     -2.613317      3.395126
  C      -1.908257     -2.503741      2.843583
  C      -1.994383     -1.671471      1.553163
  C      -3.430593     -1.512579      1.120628
  C      -4.352122     -0.837515      1.933817
  C      -5.696848     -0.754693      1.572509
  C      -6.142711     -1.341714      0.383968
  C      -5.230972     -1.998874     -0.442845
  C      -3.885469     -2.082964     -0.074037
  C      -7.867493     -7.105282      5.484766
  N      -6.938096     -6.002573      5.667800
  C      -6.661759     -5.026889      4.645550
  C      -7.869861     -4.699680      3.762834
  C      -8.978967     -3.916781      4.435561
  C     -10.038193     -3.445435      3.642763
  C     -11.078076     -2.702999      4.201290
  C     -11.076687     -2.413447      5.568895
  C     -10.029637     -2.876200      6.366422
  C      -8.988062     -3.623058      5.805544
  C      -3.821388     -5.937380      8.180362
  N      -3.312690     -4.614813      7.860260
  C      -2.317325     -4.512195      6.812754
  C      -0.908748     -4.885321      7.328194
  C      -0.359065     -3.805232      8.223967
  C      -0.343981     -3.938199      9.616575
  C       0.152437     -2.911392     10.424717
  C       0.637097     -1.734900      9.847831
  C       0.624951     -1.590116      8.457616
  C       0.131161     -2.619038      7.655168
  H       0.661570     -3.646285      1.907269
  H       1.500172     -2.749843      3.191261
  H       0.701609     -1.862010      1.888632
  H      -0.581655     -3.330885      4.122165
  H      -2.505537     -1.965714      3.594493
  H      -1.410445     -2.138677      0.746991
  H      -1.531840     -0.694501      1.763927
  H      -4.012025     -0.368567      2.860598
  H      -6.400094     -0.223596      2.216239
  H      -7.193797     -1.274258      0.097885
  H      -5.566143     -2.444492     -1.381543
  H      -3.176359     -2.598128     -0.726411
  H      -7.925347     -7.662309      6.429355
  H      -8.876725     -6.722824      5.273165
  H      -7.602885     -7.824795      4.686625
  H      -6.109483     -6.237256      6.210307
  H      -6.374026     -4.090265      5.149639
  H      -7.489493     -4.109729      2.913776
  H      -8.278120     -5.625358      3.325923
  H     -10.042281     -3.662057      2.571347
  H     -11.892188     -2.346732      3.567090
  H     -11.889798     -1.832774      6.007760
  H     -10.021375     -2.660715      7.436432
  H      -8.191456     -4.005028      6.446832
  H      -3.026438     -6.567929      8.606416
  H      -4.242702     -6.479603      7.306930
  H      -4.611729     -5.844567      8.935744
  H      -4.074714     -3.962452      7.688395
  H      -2.279350     -3.447340      6.553567
  H      -0.236761     -5.011122      6.465265
  H      -0.935969     -5.847421      7.860091
  H      -0.724721     -4.854793     10.073651
  H       0.160572     -3.031625     11.509571
  H       1.026781     -0.934242     10.478855
  H       1.005473     -0.676575      7.995891
  H       0.126761     -2.500249      6.567067
  N      -4.245265     -2.911630      5.005049
  N      -4.430866     -1.958164      5.758574
  H      -5.200975     -1.328007      5.457593
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.168238344662
  N      -2.576134     -3.828014      2.689140
  C      -2.064433     -4.753343      1.673786
  C      -1.892382     -6.120035      2.319597
  N      -3.100778     -6.399026      3.138793
  C      -4.235765     -6.844015      2.288230
  C      -5.535479     -6.640743      3.043518
  N      -5.458490     -5.385098      3.784985
  Mo     -3.742244     -4.474608      4.124625
  N      -2.668990     -5.257014      5.558709
  C      -2.085525     -6.589735      5.369063
  C      -2.834805     -7.327950      4.270183
  H      -2.145056     -7.184415      6.294475
  H      -1.012222     -6.511277      5.117312
  H      -3.808703     -7.662644      4.651752
  H      -2.276960     -8.213395      3.922209
  H      -6.374526     -6.620895      2.326948
  H      -5.728662     -7.478781      3.735691
  H      -4.231351     -6.214661      1.387425
  H      -4.101648     -7.892804      1.973612
  H      -1.100890     -4.408522      1.278337
  H      -2.758980     -4.797169      0.817209
  H      -1.027626     -6.093032      2.995955
  H      -1.732044     -6.923078      1.580606
  C       0.635007     -2.768285      2.485625
  N      -0.525163     -2.623658      3.360393
  C      -1.880490     -2.524320      2.843186
  C      -2.010253     -1.681604      1.562767
  C      -3.464623     -1.513874      1.198906
  C      -4.331317     -0.804802      2.043048
  C      -5.694312     -0.719185      1.759179
  C      -6.214019     -1.337744      0.617739
  C      -5.357580     -2.027650     -0.241312
  C      -3.993225     -2.113719      0.049667
  C      -7.909909     -7.116303      5.408469
  N      -6.961039     -6.036912      5.623965
  C      -6.650473     -5.049118      4.624796
  C      -7.838076     -4.686142      3.726823
  C      -8.944042     -3.894673      4.392516
  C      -9.975414     -3.384166      3.587386
  C     -11.012247     -2.633655      4.139864
  C     -11.035422     -2.374460      5.513846
  C     -10.014971     -2.875370      6.323483
  C      -8.977100     -3.630832      5.768816
  C      -3.818672     -5.959561      8.176807
  N      -3.316690     -4.633403      7.862772
  C      -2.323443     -4.519904      6.816541
  C      -0.907797     -4.873331      7.329660
  C      -0.368004     -3.775803      8.209819
  C      -0.389491     -3.872300      9.605325
  C       0.090964     -2.826957     10.398930
  C       0.596052     -1.668338      9.803581
  C       0.620648     -1.559931      8.410387
  C       0.142519     -2.607011      7.622609
  H       0.680841     -3.695235      1.881693
  H       1.536371     -2.745675      3.114804
  H       0.698373     -1.911086      1.801570
  H      -0.523172     -3.318512      4.109604
  H      -2.463036     -1.997826      3.613358
  H      -1.463550     -2.143690      0.727894
  H      -1.535333     -0.708263      1.762822
  H      -3.929501     -0.313222      2.933175
  H      -6.354774     -0.161216      2.424959
  H      -7.279205     -1.267462      0.391380
  H      -5.751779     -2.496647     -1.144805
  H      -3.326954     -2.653799     -0.627139
  H      -7.991284     -7.689376      6.341909
  H      -8.908097     -6.708412      5.191198
  H      -7.648922     -7.826352      4.600651
  H      -6.150533     -6.288670      6.185440
  H      -6.353543     -4.126658      5.149142
  H      -7.432574     -4.089334      2.894362
  H      -8.254223     -5.598134      3.268675
  H      -9.960489     -3.577022      2.511115
  H     -11.805125     -2.247257      3.496363
  H     -11.846254     -1.787663      5.947966
  H     -10.025567     -2.683398      7.398428
  H      -8.201825     -4.043053      6.418437
  H      -3.010992     -6.592284      8.573702
  H      -4.261686     -6.491001      7.307730
  H      -4.590500     -5.878861      8.951768
  H      -4.080740     -3.980150      7.702725
  H      -2.297998     -3.455676      6.552776
  H      -0.240378     -4.999370      6.463528
  H      -0.922877     -5.830454      7.871433
  H      -0.786972     -4.775121     10.074884
  H       0.070559     -2.918807     11.486291
  H       0.973860     -0.852906     10.422795
  H       1.017833     -0.660092      7.936457
  H       0.164841     -2.517409      6.531986
  N      -4.246002     -2.923424      4.978096
  N      -4.445737     -1.951288      5.702171
  H      -5.202564     -1.326808      5.360403
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.168942505006
  N      -2.553441     -3.849476      2.693950
  C      -2.051490     -4.774551      1.673950
  C      -1.868634     -6.138553      2.322636
  N      -3.076854     -6.422521      3.141365
  C      -4.207232     -6.882531      2.292404
  C      -5.510324     -6.677966      3.043122
  N      -5.441073     -5.417747      3.776561
  Mo     -3.730639     -4.497132      4.122502
  N      -2.662004     -5.268227      5.564012
  C      -2.066793     -6.596736      5.377383
  C      -2.806401     -7.344498      4.277731
  H      -2.124541     -7.191643      6.303010
  H      -0.993376     -6.510343      5.128793
  H      -3.778661     -7.686018      4.657477
  H      -2.240332     -8.226492      3.934435
  H      -6.347979     -6.665938      2.325151
  H      -5.700624     -7.512630      3.740253
  H      -4.203565     -6.264407      1.384535
  H      -4.066971     -7.934169      1.990946
  H      -1.094579     -4.428527      1.264120
  H      -2.756960     -4.826262      0.827350
  H      -1.006100     -6.099657      3.000945
  H      -1.700360     -6.943898      1.588206
  C       0.647331     -2.779255      2.429697
  N      -0.494382     -2.625432      3.325846
  C      -1.860726     -2.541197      2.844040
  C      -2.037852     -1.691480      1.572928
  C      -3.509433     -1.521412      1.281594
  C      -4.319605     -0.775147      2.150778
  C      -5.697614     -0.691214      1.950662
  C      -6.290886     -1.349942      0.869156
  C      -5.492277     -2.075774     -0.016694
  C      -4.112183     -2.158725      0.189916
  C      -7.962837     -7.122407      5.321019
  N      -6.990945     -6.073621      5.576761
  C      -6.639397     -5.074606      4.603735
  C      -7.801072     -4.670562      3.687277
  C      -8.905038     -3.868831      4.342049
  C      -9.903081     -3.318255      3.521769
  C     -10.937360     -2.556616      4.062991
  C     -10.990622     -2.325188      5.441102
  C     -10.002440     -2.865272      6.265750
  C      -8.968055     -3.632780      5.722301
  C      -3.816297     -5.975516      8.174742
  N      -3.319019     -4.645908      7.866181
  C      -2.326618     -4.524705      6.822509
  C      -0.905356     -4.861520      7.334355
  C      -0.371272     -3.749302      8.198862
  C      -0.418541     -3.816436      9.595697
  C       0.052140     -2.757274     10.375971
  C       0.574170     -1.614377      9.765617
  C       0.625439     -1.535624      8.371122
  C       0.156000     -2.595974      7.596677
  H       0.697704     -3.726090      1.858700
  H       1.562453     -2.716279      3.035646
  H       0.677518     -1.945619      1.714487
  H      -0.466565     -3.297006      4.095695
  H      -2.430103     -2.026420      3.631448
  H      -1.528647     -2.149974      0.712606
  H      -1.554663     -0.718768      1.758095
  H      -3.857443     -0.254312      2.994439
  H      -6.313435     -0.102750      2.633294
  H      -7.368045     -1.280947      0.707916
  H      -5.945239     -2.575229     -0.875243
  H      -3.491438     -2.727834     -0.506375
  H      -8.074268     -7.714336      6.239504
  H      -8.945923     -6.682494      5.097616
  H      -7.705901     -7.820140      4.501003
  H      -6.202663     -6.348441      6.158189
  H      -6.334306     -4.168258      5.150901
  H      -7.365109     -4.067477      2.874940
  H      -8.225691     -5.565847      3.204329
  H      -9.864728     -3.489031      2.442313
  H     -11.704515     -2.139383      3.407702
  H     -11.799136     -1.729353      5.866787
  H     -10.036210     -2.694533      7.343785
  H      -8.218580     -4.075406      6.382341
  H      -2.999970     -6.607547      8.552027
  H      -4.274526     -6.499138      7.309390
  H      -4.576042     -5.904999      8.961938
  H      -4.084505     -3.992828      7.712575
  H      -2.310677     -3.461653      6.550753
  H      -0.242365     -4.988285      6.465655
  H      -0.910573     -5.813796      7.884698
  H      -0.829701     -4.707394     10.075438
  H       0.010965     -2.826133     11.464426
  H       0.945066     -0.787935     10.374005
  H       1.037409     -0.648356      7.886946
  H       0.198768     -2.529852      6.504966
  N      -4.251279     -2.936870      4.948946
  N      -4.467690     -1.940355      5.632798
  H      -5.214972     -1.329538      5.247573
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.169646521449
  N      -2.539377     -3.868387      2.702268
  C      -2.045323     -4.789762      1.675607
  C      -1.847775     -6.153078      2.323587
  N      -3.052574     -6.447406      3.144694
  C      -4.179933     -6.926324      2.301663
  C      -5.484511     -6.724234      3.053133
  N      -5.426004     -5.456329      3.773173
  Mo     -3.723367     -4.523627      4.123823
  N      -2.652724     -5.277440      5.571660
  C      -2.041572     -6.599293      5.384522
  C      -2.771827     -7.359413      4.286622
  H      -2.089907     -7.196270      6.309482
  H      -0.969269     -6.500875      5.134799
  H      -3.740341     -7.709945      4.667916
  H      -2.196121     -8.237267      3.948662
  H      -6.324366     -6.727632      2.338493
  H      -5.664953     -7.554004      3.758494
  H      -4.182193     -6.320152      1.386592
  H      -4.031033     -7.980445      2.014208
  H      -1.095689     -4.440714      1.250886
  H      -2.762420     -4.849636      0.839800
  H      -0.985660     -6.102813      3.001566
  H      -1.671701     -6.957444      1.590378
  C       0.643537     -2.767014      2.376928
  N      -0.480683     -2.615799      3.294537
  C      -1.856979     -2.552225      2.847367
  C      -2.078122     -1.700593      1.582218
  C      -3.561511     -1.531648      1.348738
  C      -4.323689     -0.736310      2.220406
  C      -5.709974     -0.654263      2.089433
  C      -6.360863     -1.363599      1.074707
  C      -5.610909     -2.135181      0.182654
  C      -4.222484     -2.215210      0.320095
  C      -8.021503     -7.128487      5.229251
  N      -7.027365     -6.114740      5.532582
  C      -6.630824     -5.106400      4.587669
  C      -7.762772     -4.656086      3.653667
  C      -8.861860     -3.840919      4.297824
  C      -9.820767     -3.243959      3.463403
  C     -10.848834     -2.466583      3.993098
  C     -10.933769     -2.264705      5.374329
  C      -9.983994     -2.850300      6.212946
  C      -8.956714     -3.634385      5.680599
  C      -3.808402     -5.987476      8.182768
  N      -3.318877     -4.654447      7.874312
  C      -2.327309     -4.528010      6.831537
  C      -0.902131     -4.851039      7.341485
  C      -0.371324     -3.729619      8.195784
  C      -0.430694     -3.780531      9.593233
  C       0.035494     -2.714058     10.365479
  C       0.566637     -1.580244      9.747179
  C       0.630981     -1.518432      8.352335
  C       0.164608     -2.585552      7.585913
  H       0.706970     -3.732364      1.840455
  H       1.570129     -2.654088      2.957421
  H       0.630504     -1.959820      1.630919
  H      -0.419439     -3.265217      4.081492
  H      -2.415526     -2.048648      3.649152
  H      -1.598536     -2.161256      0.705758
  H      -1.591897     -0.726074      1.749994
  H      -3.815068     -0.176599      3.011963
  H      -6.288200     -0.026267      2.771595
  H      -7.445088     -1.297118      0.968344
  H      -6.109411     -2.673330     -0.625963
  H      -3.640217     -2.821296     -0.379455
  H      -8.166811     -7.741469      6.128273
  H      -8.986616     -6.654607      5.000274
  H      -7.766400     -7.809566      4.394350
  H      -6.264973     -6.419799      6.131789
  H      -6.318679     -4.217826      5.159481
  H      -7.294209     -4.047979      2.864007
  H      -8.198390     -5.530714      3.143371
  H      -9.757473     -3.391080      2.381508
  H     -11.585597     -2.013874      3.326714
  H     -11.736788     -1.656235      5.791947
  H     -10.042618     -2.702267      7.293222
  H      -8.237906     -4.112248      6.350342
  H      -2.985304     -6.615060      8.551836
  H      -4.274370     -6.508923      7.320714
  H      -4.562381     -5.922761      8.977281
  H      -4.088027     -4.006363      7.718911
  H      -2.319450     -3.466706      6.549594
  H      -0.242735     -4.974820      6.469736
  H      -0.898162     -5.801007      7.895841
  H      -0.849110     -4.664624     10.078527
  H      -0.016044     -2.769985     11.454168
  H       0.934459     -0.747849     10.349131
  H       1.051910     -0.639335      7.861722
  H       0.218844     -2.531717      6.494214
  N      -4.265970     -2.957692      4.922833
  N      -4.505897     -1.938615      5.560046
  H      -5.247573     -1.349378      5.131483
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.170314710083
  N      -2.528755     -3.890096      2.707962
  C      -2.037020     -4.809715      1.679269
  C      -1.827274     -6.170732      2.330089
  N      -3.029647     -6.472974      3.151980
  C      -4.152527     -6.968583      2.312460
  C      -5.459554     -6.768973      3.061009
  N      -5.410768     -5.494685      3.769463
  Mo     -3.717116     -4.550360      4.123247
  N      -2.645583     -5.285249      5.580797
  C      -2.020402     -6.600863      5.396457
  C      -2.741514     -7.373626      4.301098
  H      -2.060262     -7.197442      6.322410
  H      -0.949223     -6.492058      5.145499
  H      -3.707128     -7.731132      4.683413
  H      -2.156905     -8.248639      3.970802
  H      -6.299192     -6.785349      2.346504
  H      -5.635338     -7.593993      3.773042
  H      -4.158127     -6.372031      1.391225
  H      -3.995141     -8.024550      2.036899
  H      -1.093151     -4.457399      1.244260
  H      -2.761629     -4.879026      0.850298
  H      -0.966110     -6.110561      3.008626
  H      -1.643715     -6.974773      1.598269
  C       0.632127     -2.762000      2.315326
  N      -0.471373     -2.609676      3.256811
  C      -1.858087     -2.565839      2.846469
  C      -2.124747     -1.711666      1.589186
  C      -3.614170     -1.533558      1.418098
  C      -4.320264     -0.686567      2.287898
  C      -5.711229     -0.599548      2.231814
  C      -6.423205     -1.355080      1.293925
  C      -5.729685     -2.175091      0.399700
  C      -4.336134     -2.258165      0.461411
  C      -8.064639     -7.146395      5.142844
  N      -7.060842     -6.156343      5.488404
  C      -6.624947     -5.140362      4.569830
  C      -7.725785     -4.649497      3.618365
  C      -8.820672     -3.817302      4.248208
  C      -9.740062     -3.179545      3.399575
  C     -10.761223     -2.383231      3.914876
  C     -10.878056     -2.202839      5.296196
  C      -9.968056     -2.828819      6.148845
  C      -8.947870     -3.632113      5.630443
  C      -3.798282     -6.003103      8.190485
  N      -3.319286     -4.664318      7.883451
  C      -2.329092     -4.530109      6.839419
  C      -0.900893     -4.839679      7.348387
  C      -0.372822     -3.709730      8.193185
  C      -0.444944     -3.741918      9.590960
  C       0.019899     -2.667824     10.353142
  C       0.562701     -1.544717      9.725422
  C       0.639434     -1.501847      8.330482
  C       0.174047     -2.576673      7.574180
  H       0.707503     -3.744912      1.812932
  H       1.570085     -2.601130      2.866065
  H       0.575126     -1.984016      1.541034
  H      -0.377186     -3.234286      4.059972
  H      -2.401238     -2.072461      3.664754
  H      -1.682711     -2.178855      0.697326
  H      -1.629105     -0.739546      1.735880
  H      -3.765347     -0.093351      3.021057
  H      -6.245656      0.069034      2.910755
  H      -7.511627     -1.286849      1.248231
  H      -6.275860     -2.748384     -0.351966
  H      -3.798439     -2.901856     -0.239709
  H      -8.238188     -7.776190      6.024740
  H      -9.017185     -6.651870      4.905653
  H      -7.802831     -7.812501      4.297411
  H      -6.321417     -6.486115      6.103115
  H      -6.310212     -4.267650      5.164526
  H      -7.225373     -4.041012      2.848973
  H      -8.169575     -5.505690      3.084675
  H      -9.651346     -3.309686      2.317767
  H     -11.466876     -1.899139      3.237361
  H     -11.675222     -1.579377      5.703339
  H     -10.052094     -2.697466      7.229049
  H      -8.260457     -4.140368      6.309895
  H      -2.970844     -6.625457      8.556218
  H      -4.264325     -6.523940      7.329164
  H      -4.549083     -5.946206      8.988759
  H      -4.094329     -4.023625      7.723601
  H      -2.331923     -3.469807      6.551981
  H      -0.243095     -4.962827      6.475157
  H      -0.888758     -5.786824      7.907972
  H      -0.872149     -4.617477     10.083865
  H      -0.041317     -2.709149     11.441933
  H       0.929608     -0.706503     10.319773
  H       1.070101     -0.632436      7.830987
  H       0.239347     -2.536615      6.482657
  N      -4.282393     -2.977634      4.897267
  N      -4.549205     -1.942655      5.494926
  H      -5.283952     -1.373688      5.027984
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.170991407435
  N      -2.528441     -3.906365      2.720660
  C      -2.030669     -4.821403      1.691515
  C      -1.809888     -6.181068      2.342949
  N      -3.009066     -6.493386      3.164775
  C      -4.127387     -7.002540      2.327719
  C      -5.436247     -6.809844      3.074494
  N      -5.397278     -5.530843      3.773915
  Mo     -3.714913     -4.575676      4.129516
  N      -2.636604     -5.290421      5.594902
  C      -1.998686     -6.599201      5.410586
  C      -2.713325     -7.382920      4.319802
  H      -2.025563     -7.195539      6.336885
  H      -0.929619     -6.479968      5.154240
  H      -3.675857     -7.746345      4.704483
  H      -2.121087     -8.255898      3.997025
  H      -6.276014     -6.838258      2.360439
  H      -5.608269     -7.631801      3.790648
  H      -4.136878     -6.410260      1.403658
  H      -3.960429     -8.058609      2.058225
  H      -1.090546     -4.463513      1.252819
  H      -2.757352     -4.899278      0.864367
  H      -0.949004     -6.115628      3.021641
  H      -1.619590     -6.981274      1.608462
  C       0.600344     -2.733025      2.257662
  N      -0.481777     -2.590163      3.224935
  C      -1.878964     -2.571495      2.850580
  C      -2.184880     -1.721252      1.596527
  C      -3.676796     -1.536556      1.460484
  C      -4.346643     -0.628128      2.296342
  C      -5.738033     -0.531334      2.280316
  C      -6.486997     -1.340113      1.418647
  C      -5.830689     -2.221730      0.556034
  C      -4.436978     -2.312376      0.575939
  C      -8.100171     -7.173833      5.058462
  N      -7.097585     -6.198112      5.449623
  C      -6.624161     -5.174801      4.558835
  C      -7.691771     -4.645862      3.591625
  C      -8.780047     -3.794491      4.208123
  C      -9.653974     -3.108937      3.348040
  C     -10.663018     -2.289416      3.851730
  C     -10.812876     -2.134514      5.232991
  C      -9.949856     -2.808711      6.096784
  C      -8.940824     -3.634477      5.589390
  C      -3.780594     -6.011576      8.211677
  N      -3.313666     -4.669262      7.899279
  C      -2.324591     -4.532235      6.851411
  C      -0.896807     -4.835613      7.361395
  C      -0.366420     -3.704990      8.203375
  C      -0.444135     -3.726767      9.601474
  C       0.028291     -2.651699     10.357789
  C       0.584120     -1.537299      9.725737
  C       0.665248     -1.504891      8.330616
  C       0.192460     -2.581330      7.580403
  H       0.695069     -3.729701      1.785837
  H       1.546076     -2.520293      2.775925
  H       0.492654     -1.985562      1.460109
  H      -0.348409     -3.190898      4.039824
  H      -2.407949     -2.086894      3.683494
  H      -1.768001     -2.204654      0.701127
  H      -1.683383     -0.749228      1.719821
  H      -3.767829      0.006293      2.973446
  H      -6.242553      0.188919      2.929283
  H      -7.575060     -1.266648      1.408502
  H      -6.404446     -2.837495     -0.139607
  H      -3.929883     -3.003434     -0.102522
  H      -8.299880     -7.820653      5.922051
  H      -9.044657     -6.669733      4.808747
  H      -7.822473     -7.823186      4.205038
  H      -6.379873     -6.554130      6.075589
  H      -6.310908     -4.318422      5.177855
  H      -7.159650     -4.038724      2.843202
  H      -8.142434     -5.483185      3.034294
  H      -9.538564     -3.219638      2.266670
  H     -11.332441     -1.767849      3.165268
  H     -11.600297     -1.492988      5.631814
  H     -10.060945     -2.697445      7.176609
  H      -8.289751     -4.178555      6.276507
  H      -2.952841     -6.628131      8.589815
  H      -4.235465     -6.538872      7.348705
  H      -4.536367     -5.953225      9.006371
  H      -4.097607     -4.042977      7.723315
  H      -2.335806     -3.472116      6.563129
  H      -0.236410     -4.959872      6.490133
  H      -0.882234     -5.780985      7.923501
  H      -0.881167     -4.594323     10.099841
  H      -0.036693     -2.684840     11.446885
  H       0.956502     -0.698950     10.316637
  H       1.105297     -0.644432      7.823399
  H       0.263997     -2.547628      6.489186
  N      -4.304166     -3.003003      4.887262
  N      -4.606396     -1.966236      5.458920
  H      -5.332341     -1.410156      4.961568
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.171461026372
  N      -2.515226     -3.929550      2.720679
  C      -2.014334     -4.845914      1.694741
  C      -1.791436     -6.201569      2.351615
  N      -2.991728     -6.513706      3.171829
  C      -4.105725     -7.028274      2.332419
  C      -5.418016     -6.835704      3.071306
  N      -5.380901     -5.555158      3.768338
  Mo     -3.704351     -4.596636      4.125522
  N      -2.630035     -5.302424      5.598708
  C      -1.985832     -6.608018      5.420369
  C      -2.696792     -7.397587      4.331762
  H      -2.010756     -7.200581      6.349025
  H      -0.917337     -6.484406      5.163701
  H      -3.659843     -7.761550      4.715155
  H      -2.101419     -8.270607      4.014433
  H      -6.253981     -6.865370      2.351235
  H      -5.596236     -7.655910      3.788963
  H      -4.111783     -6.437712      1.406331
  H      -3.935196     -8.084733      2.066051
  H      -1.076077     -4.485748      1.255422
  H      -2.739942     -4.929273      0.866757
  H      -0.931628     -6.133671      3.031362
  H      -1.598340     -7.002829      1.618728
  C       0.590697     -2.747255      2.185344
  N      -0.466910     -2.593143      3.177250
  C      -1.873747     -2.590002      2.842531
  C      -2.224476     -1.734351      1.603965
  C      -3.717372     -1.538408      1.530605
  C      -4.341270     -0.596994      2.362771
  C      -5.732503     -0.493842      2.412224
  C      -6.525850     -1.329804      1.621213
  C      -5.915927     -2.245980      0.762779
  C      -4.523611     -2.344065      0.717678
  C      -8.119304     -7.190966      4.978568
  N      -7.119203     -6.224573      5.403469
  C      -6.618225     -5.193303      4.539481
  C      -7.661424     -4.637498      3.562039
  C      -8.744512     -3.772653      4.169865
  C      -9.584711     -3.052513      3.304853
  C     -10.584613     -2.217890      3.803045
  C     -10.759939     -2.083431      5.183417
  C      -9.932008     -2.793534      6.052187
  C      -8.931162     -3.633484      5.550368
  C      -3.772237     -6.032578      8.210428
  N      -3.315885     -4.686175      7.900157
  C      -2.326947     -4.539062      6.850990
  C      -0.897078     -4.824165      7.363885
  C      -0.379276     -3.682469      8.198867
  C      -0.483900     -3.676981      9.594946
  C      -0.022310     -2.587579     10.338468
  C       0.547466     -1.485239      9.695521
  C       0.653774     -1.479196      8.302093
  C       0.193461     -2.570747      7.565021
  H       0.696021     -3.757585      1.744680
  H       1.546633     -2.496360      2.668464
  H       0.443087     -2.030985      1.365846
  H      -0.306879     -3.166116      4.005411
  H      -2.380134     -2.115325      3.695016
  H      -1.850037     -2.220981      0.692203
  H      -1.709597     -0.767971      1.707428
  H      -3.729090      0.058000      2.987112
  H      -6.201309      0.252549      3.056957
  H      -7.613391     -1.253760      1.665461
  H      -6.525417     -2.886302      0.122280
  H      -4.055003     -3.064333      0.043318
  H      -8.336412     -7.851896      5.827494
  H      -9.059117     -6.680917      4.720800
  H      -7.831285     -7.827421      4.120243
  H      -6.417307     -6.595706      6.039561
  H      -6.303664     -4.352202      5.178244
  H      -7.107227     -4.031749      2.828742
  H      -8.114653     -5.462384      2.988218
  H      -9.448739     -3.147787      2.224522
  H     -11.227141     -1.668299      3.112792
  H     -11.540521     -1.430193      5.577412
  H     -10.063964     -2.699179      7.131308
  H      -8.307246     -4.204457      6.240430
  H      -2.939502     -6.647404      8.582672
  H      -4.227228     -6.559544      7.346563
  H      -4.522289     -5.979615      9.010140
  H      -4.107857     -4.070876      7.719177
  H      -2.353046     -3.478491      6.567082
  H      -0.232657     -4.949745      6.495278
  H      -0.874620     -5.765003      7.934222
  H      -0.932587     -4.533646     10.102448
  H      -0.106725     -2.599503     11.426526
  H       0.910710     -0.636158     10.277436
  H       1.102707     -0.628422      7.784664
  H       0.284370     -2.558206      6.474855
  N      -4.305471     -3.020218      4.870916
  N      -4.630664     -1.984162      5.432838
  H      -5.338618     -1.427719      4.910254
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.171826507160
  N      -2.517038     -3.946362      2.719762
  C      -2.016138     -4.863356      1.695442
  C      -1.789801     -6.216039      2.355738
  N      -2.985572     -6.527748      3.182429
  C      -4.100443     -7.044727      2.347072
  C      -5.409483     -6.854080      3.088977
  N      -5.371457     -5.570412      3.780460
  Mo     -3.696518     -4.612144      4.130837
  N      -2.618613     -5.312699      5.605356
  C      -1.968549     -6.614082      5.424891
  C      -2.685190     -7.407830      4.343598
  H      -1.982633     -7.204581      6.354974
  H      -0.902938     -6.484573      5.158721
  H      -3.646935     -7.770261      4.732057
  H      -2.090989     -8.282011      4.026793
  H      -6.247226     -6.888437      2.370068
  H      -5.586154     -7.671556      3.810759
  H      -4.109374     -6.452509      1.421508
  H      -3.928881     -8.100604      2.078729
  H      -1.080067     -4.501364      1.254265
  H      -2.741604     -4.949849      0.867252
  H      -0.925416     -6.150299      3.029786
  H      -1.601686     -7.017041      1.620963
  C       0.571588     -2.746765      2.133344
  N      -0.470716     -2.592234      3.140606
  C      -1.884463     -2.603097      2.832414
  C      -2.253136     -1.744545      1.600536
  C      -3.740063     -1.518634      1.548513
  C      -4.329496     -0.528896      2.346130
  C      -5.717149     -0.394806      2.409463
  C      -6.538692     -1.248297      1.667855
  C      -5.961470     -2.215093      0.844504
  C      -4.574108     -2.344252      0.785386
  C      -8.115536     -7.213286      4.956771
  N      -7.126938     -6.239785      5.397319
  C      -6.617863     -5.205789      4.542428
  C      -7.652637     -4.648778      3.557360
  C      -8.736593     -3.774393      4.151956
  C      -9.559470     -3.047184      3.278254
  C     -10.554373     -2.199342      3.764892
  C     -10.745082     -2.061193      5.142211
  C      -9.938201     -2.782255      6.019888
  C      -8.940201     -3.632929      5.529543
  C      -3.746551     -6.053496      8.222147
  N      -3.307679     -4.700740      7.905844
  C      -2.318370     -4.547310      6.853597
  C      -0.889530     -4.824012      7.370570
  C      -0.380743     -3.681399      8.210078
  C      -0.493771     -3.673394      9.604984
  C      -0.038370     -2.580877     10.348450
  C       0.531111     -1.476937      9.707103
  C       0.644155     -1.471884      8.314672
  C       0.192426     -2.567887      7.577723
  H       0.693899     -3.765506      1.717055
  H       1.530944     -2.461842      2.590723
  H       0.390322     -2.057535      1.297949
  H      -0.288931     -3.149372      3.973847
  H      -2.374522     -2.133984      3.697493
  H      -1.905400     -2.240969      0.683042
  H      -1.717719     -0.788763      1.690043
  H      -3.697530      0.140427      2.934547
  H      -6.159073      0.388732      3.027794
  H      -7.622773     -1.151236      1.727667
  H      -6.592085     -2.872451      0.242998
  H      -4.132290     -3.103998      0.137288
  H      -8.332090     -7.882680      5.798938
  H      -9.059179     -6.711940      4.696445
  H      -7.818168     -7.841936      4.097129
  H      -6.426053     -6.619145      6.030483
  H      -6.306022     -4.369958      5.188760
  H      -7.090511     -4.048153      2.825957
  H      -8.103286     -5.474534      2.982890
  H      -9.411696     -3.146906      2.200584
  H     -11.181426     -1.641894      3.067572
  H     -11.522186     -1.397841      5.526644
  H     -10.083904     -2.686971      7.096902
  H      -8.332031     -4.209981      6.225989
  H      -2.911531     -6.653493      8.611002
  H      -4.180431     -6.594744      7.356231
  H      -4.504730     -6.003880      9.013881
  H      -4.111746     -4.105011      7.706831
  H      -2.353597     -3.485661      6.576865
  H      -0.218783     -4.948402      6.506415
  H      -0.864378     -5.764340      7.941631
  H      -0.944034     -4.529196     10.112882
  H      -0.128008     -2.590952     11.435969
  H       0.888129     -0.626133     10.290196
  H       1.089588     -0.619139      7.796242
  H       0.289519     -2.557106      6.488076
  N      -4.302844     -3.035826      4.876020
  N      -4.652663     -2.009173      5.442577
  H      -5.329942     -1.431339      4.898961
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.172142033648
  N      -2.507283     -3.965198      2.717322
  C      -2.009608     -4.884258      1.693914
  C      -1.778229     -6.233297      2.358151
  N      -2.972445     -6.544082      3.187417
  C      -4.084839     -7.067913      2.353626
  C      -5.394294     -6.877477      3.093808
  N      -5.359644     -5.591328      3.780675
  Mo     -3.687506     -4.627579      4.130664
  N      -2.612488     -5.324302      5.607624
  C      -1.953223     -6.621198      5.428033
  C      -2.668268     -7.420931      4.350246
  H      -1.961721     -7.209885      6.359335
  H      -0.889308     -6.484210      5.159060
  H      -3.628684     -7.785084      4.739968
  H      -2.071809     -8.293639      4.034173
  H      -6.230775     -6.915781      2.374333
  H      -5.569247     -7.692407      3.818492
  H      -4.094492     -6.479250      1.426278
  H      -3.910275     -8.124274      2.088629
  H      -1.076436     -4.521198      1.248191
  H      -2.737003     -4.975412      0.868083
  H      -0.912519     -6.163377      3.029952
  H      -1.590502     -7.037474      1.626643
  C       0.565194     -2.766048      2.071495
  N      -0.458311     -2.595145      3.095215
  C      -1.877518     -2.618459      2.819546
  C      -2.279380     -1.758604      1.599151
  C      -3.765030     -1.513097      1.600172
  C      -4.306905     -0.477887      2.373554
  C      -5.688730     -0.319150      2.486214
  C      -6.552298     -1.195856      1.822026
  C      -6.023477     -2.211856      1.024810
  C      -4.641569     -2.364157      0.914207
  C      -8.132127     -7.222699      4.903034
  N      -7.144038     -6.259998      5.368008
  C      -6.614176     -5.222468      4.530636
  C      -7.632753     -4.649633      3.537136
  C      -8.713116     -3.768322      4.125062
  C      -9.510686     -3.016773      3.247920
  C     -10.500208     -2.161270      3.730490
  C     -10.712044     -2.040179      5.106975
  C      -9.930289     -2.785989      5.987834
  C      -8.937403     -3.643433      5.501715
  C      -3.734400     -6.070054      8.224279
  N      -3.310980     -4.713619      7.904932
  C      -2.321122     -4.554830      6.854622
  C      -0.890861     -4.818269      7.376395
  C      -0.393752     -3.665418      8.208183
  C      -0.527586     -3.638708      9.600831
  C      -0.087024     -2.534355     10.335580
  C       0.486897     -1.437294      9.687071
  C       0.620644     -1.450166      8.296535
  C       0.184860     -2.558319      7.568407
  H       0.700166     -3.795841      1.689526
  H       1.528111     -2.448957      2.496272
  H       0.353381     -2.111135      1.216209
  H      -0.254356     -3.127609      3.940714
  H      -2.350549     -2.155650      3.697900
  H      -1.971027     -2.259683      0.669194
  H      -1.727503     -0.809586      1.667477
  H      -3.639657      0.209114      2.901684
  H      -6.093350      0.500710      3.082831
  H      -7.630403     -1.079212      1.920364
  H      -6.687819     -2.887596      0.482644
  H      -4.236334     -3.160297      0.285578
  H      -8.361896     -7.900673      5.735627
  H      -9.070134     -6.712582      4.637468
  H      -7.827706     -7.844414      4.040399
  H      -6.455064     -6.651500      6.006797
  H      -6.301965     -4.397118      5.189274
  H      -7.057339     -4.049875      2.815468
  H      -8.084805     -5.468515      2.954044
  H      -9.346794     -3.104068      2.170767
  H     -11.107526     -1.584555      3.030944
  H     -11.485242     -1.371168      5.487811
  H     -10.092799     -2.704626      7.064152
  H      -8.348405     -4.239322      6.199844
  H      -2.888557     -6.659539      8.607698
  H      -4.167549     -6.617495      7.361784
  H      -4.488382     -6.027878      9.020894
  H      -4.123115     -4.131964      7.699366
  H      -2.363554     -3.493895      6.577113
  H      -0.217904     -4.944285      6.515332
  H      -0.861507     -5.753898      7.953860
  H      -0.983531     -4.488361     10.113599
  H      -0.192688     -2.529739     11.421845
  H       0.831632     -0.577272     10.263599
  H       1.067980     -0.601379      7.773761
  H       0.297376     -2.563607      6.480019
  N      -4.305234     -3.052605      4.862883
  N      -4.677132     -2.030536      5.420236
  H      -5.321822     -1.446661      4.845866
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.172482938633
  N      -2.505950     -3.979089      2.703892
  C      -2.019963     -4.902070      1.678602
  C      -1.784437     -6.249149      2.345465
  N      -2.972559     -6.555711      3.186584
  C      -4.089567     -7.084880      2.362444
  C      -5.393601     -6.890142      3.110899
  N      -5.357415     -5.599392      3.788873
  Mo     -3.680373     -4.634599      4.129775
  N      -2.604211     -5.333328      5.603411
  C      -1.935827     -6.625411      5.418786
  C      -2.656520     -7.430728      4.348374
  H      -1.932536     -7.213619      6.350503
  H      -0.875410     -6.480140      5.140753
  H      -3.612751     -7.796076      4.746549
  H      -2.060865     -8.302001      4.027660
  H      -6.234367     -6.934372      2.398126
  H      -5.560060     -7.700467      3.842045
  H      -4.105663     -6.501400      1.432480
  H      -3.916678     -8.142333      2.101216
  H      -1.089482     -4.541648      1.224165
  H      -2.753363     -4.994043      0.858426
  H      -0.912637     -6.176657      3.008856
  H      -1.604669     -7.058109      1.617434
  C       0.565816     -2.792213      2.034645
  N      -0.450926     -2.609825      3.062102
  C      -1.871522     -2.633594      2.798689
  C      -2.280126     -1.767997      1.584934
  C      -3.761010     -1.491596      1.615563
  C      -4.264463     -0.435039      2.387467
  C      -5.639693     -0.241860      2.526161
  C      -6.536067     -1.105786      1.891295
  C      -6.045926     -2.145505      1.097717
  C      -4.670268     -2.332797      0.960876
  C      -8.128660     -7.225225      4.925425
  N      -7.140987     -6.259710      5.383034
  C      -6.613139     -5.227544      4.535410
  C      -7.634987     -4.670704      3.535292
  C      -8.716208     -3.783783      4.110371
  C      -9.511869     -3.042721      3.221745
  C     -10.503418     -2.182838      3.690823
  C     -10.719210     -2.045208      5.064963
  C      -9.937459     -2.779232      5.956966
  C      -8.943649     -3.641702      5.484581
  C      -3.702386     -6.090902      8.231468
  N      -3.306618     -4.728427      7.902347
  C      -2.318809     -4.562165      6.851583
  C      -0.885728     -4.813206      7.373742
  C      -0.405470     -3.655406      8.209167
  C      -0.539108     -3.639792      9.601952
  C      -0.119731     -2.531961     10.343536
  C       0.432417     -1.421211      9.700882
  C       0.567464     -1.423071      8.310314
  C       0.152750     -2.534230      7.575057
  H       0.705913     -3.827352      1.671844
  H       1.529424     -2.462478      2.445655
  H       0.344813     -2.154824      1.168739
  H      -0.241214     -3.134598      3.911388
  H      -2.337773     -2.173105      3.681788
  H      -1.997889     -2.266675      0.645325
  H      -1.708336     -0.829569      1.646591
  H      -3.568523      0.240849      2.891590
  H      -6.013340      0.593313      3.121470
  H      -7.609098     -0.962293      2.008191
  H      -6.737162     -2.811647      0.579018
  H      -4.294390     -3.147134      0.337488
  H      -8.352970     -7.899705      5.762784
  H      -9.067589     -6.715560      4.662468
  H      -7.825995     -7.851813      4.064756
  H      -6.445600     -6.648913      6.015974
  H      -6.302009     -4.395948      5.186059
  H      -7.063194     -4.080628      2.803443
  H      -8.087111     -5.499777      2.967349
  H      -9.345012     -3.142561      2.145849
  H     -11.109764     -1.615080      2.982830
  H     -11.493646     -1.372140      5.435028
  H     -10.102128     -2.684437      7.031491
  H      -8.353927     -4.227753      6.191022
  H      -2.841214     -6.656977      8.615121
  H      -4.125416     -6.654153      7.375191
  H      -4.455982     -6.061373      9.029853
  H      -4.129409     -4.164822      7.690360
  H      -2.367554     -3.501966      6.572133
  H      -0.212928     -4.929954      6.510980
  H      -0.847188     -5.750222      7.948552
  H      -0.979620     -4.500937     10.108800
  H      -0.225609     -2.535954     11.429697
  H       0.760386     -0.558015     10.282179
  H       0.998142     -0.561545      7.795749
  H       0.265318     -2.533417      6.486601
  N      -4.296475     -3.059010      4.859097
  N      -4.676462     -2.036492      5.411886
  H      -5.273359     -1.429601      4.809728
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.172707077775
  N      -2.507530     -3.986238      2.692257
  C      -2.029608     -4.912004      1.665480
  C      -1.790459     -6.258794      2.333369
  N      -2.971159     -6.562275      3.187795
  C      -4.094897     -7.097752      2.375875
  C      -5.392984     -6.898083      3.134277
  N      -5.355483     -5.600485      3.799830
  Mo     -3.674053     -4.636141      4.130231
  N      -2.592920     -5.333414      5.600483
  C      -1.914235     -6.619837      5.410337
  C      -2.639955     -7.432945      4.349233
  H      -1.894463     -7.206983      6.342551
  H      -0.858131     -6.465286      5.121000
  H      -3.590502     -7.800767      4.758584
  H      -2.044139     -8.302565      4.024822
  H      -6.240242     -6.951865      2.430357
  H      -5.549169     -7.702819      3.873909
  H      -4.119389     -6.520310      1.442227
  H      -3.923131     -8.156687      2.120100
  H      -1.100245     -4.553957      1.205258
  H      -2.768054     -5.003894      0.849514
  H      -0.911974     -6.184493      2.987810
  H      -1.618902     -7.071255      1.607438
  C       0.558774     -2.796493      2.006802
  N      -0.454152     -2.614327      3.037938
  C      -1.875482     -2.640394      2.779796
  C      -2.288757     -1.774507      1.567850
  C      -3.767742     -1.481386      1.616693
  C      -4.251001     -0.416619      2.391977
  C      -5.623610     -0.200825      2.541837
  C      -6.538453     -1.051359      1.916605
  C      -6.067999     -2.099806      1.120942
  C      -4.695037     -2.309928      0.972720
  C      -8.125000     -7.214062      4.963130
  N      -7.136879     -6.243584      5.408375
  C      -6.610707     -5.222579      4.543023
  C      -7.633829     -4.686410      3.533268
  C      -8.716713     -3.792643      4.093321
  C      -9.511979     -3.066040      3.191724
  C     -10.509487     -2.205471      3.646040
  C     -10.730059     -2.050609      5.018164
  C      -9.946461     -2.767849      5.922784
  C      -8.948379     -3.633041      5.465261
  C      -3.684783     -6.105824      8.231400
  N      -3.306772     -4.738130      7.897089
  C      -2.314702     -4.565056      6.853271
  C      -0.882008     -4.813052      7.381042
  C      -0.408927     -3.656269      8.222019
  C      -0.525863     -3.661171      9.617044
  C      -0.112756     -2.558404     10.369174
  C       0.417490     -1.433097      9.734475
  C       0.537431     -1.415416      8.341788
  C       0.127744     -2.520822      7.595815
  H       0.706066     -3.835174      1.655365
  H       1.522810     -2.452010      2.407581
  H       0.326383     -2.170525      1.134507
  H      -0.238882     -3.136754      3.886818
  H      -2.341833     -2.179904      3.663092
  H      -2.021552     -2.274217      0.624937
  H      -1.706938     -0.841016      1.623611
  H      -3.539821      0.248093      2.887632
  H      -5.980335      0.640674      3.138980
  H      -7.610017     -0.890571      2.040579
  H      -6.773973     -2.754861      0.609269
  H      -4.334531     -3.132219      0.350523
  H      -8.344929     -7.881008      5.807632
  H      -9.064706     -6.706372      4.700156
  H      -7.824449     -7.848578      4.107184
  H      -6.432614     -6.629999      6.033470
  H      -6.302147     -4.379205      5.179535
  H      -7.064096     -4.109273      2.789699
  H      -8.086160     -5.526681      2.981991
  H      -9.341164     -3.178299      2.117305
  H     -11.116713     -1.650784      2.928432
  H     -11.508909     -1.376441      5.376953
  H     -10.114085     -2.658552      6.995820
  H      -8.357458     -4.207179      6.181792
  H      -2.818146     -6.651392      8.631412
  H      -4.088982     -6.684498      7.376320
  H      -4.450044     -6.083706      9.016862
  H      -4.136890     -4.189228      7.670779
  H      -2.364005     -3.504196      6.572827
  H      -0.207048     -4.923732      6.519742
  H      -0.841898     -5.752326      7.951803
  H      -0.948128     -4.535427     10.117215
  H      -0.206015     -2.578565     11.456736
  H       0.741074     -0.573494     10.323349
  H       0.953449     -0.542156      7.836156
  H       0.228916     -2.506057      6.505966
  N      -4.288981     -3.059743      4.859075
  N      -4.674933     -2.037002      5.409150
  H      -5.212378     -1.398483      4.783139
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.172850765000
  N      -2.506093     -3.995445      2.681997
  C      -2.038432     -4.922746      1.651553
  C      -1.797980     -6.270052      2.318208
  N      -2.971583     -6.570193      3.184668
  C      -4.102823     -7.107981      2.384009
  C      -5.395398     -6.902834      3.151177
  N      -5.353228     -5.601013      3.808908
  Mo     -3.667310     -4.640144      4.128626
  N      -2.579986     -5.338472      5.593194
  C      -1.894505     -6.620402      5.397700
  C      -2.626768     -7.438316      4.344501
  H      -1.860627     -7.206290      6.330049
  H      -0.842387     -6.459176      5.097455
  H      -3.572090     -7.808521      4.764180
  H      -2.031188     -8.306326      4.015275
  H      -6.248478     -6.961226      2.454181
  H      -5.545692     -7.704052      3.896478
  H      -4.133472     -6.534771      1.447641
  H      -3.933881     -8.168191      2.132421
  H      -1.110541     -4.567876      1.185246
  H      -2.783640     -5.011474      0.841116
  H      -0.913506     -6.196032      2.964537
  H      -1.634747     -7.084357      1.592899
  C       0.552962     -2.814374      1.971772
  N      -0.449212     -2.629267      3.012316
  C      -1.871711     -2.651523      2.763095
  C      -2.293698     -1.784151      1.555122
  C      -3.769096     -1.479169      1.624730
  C      -4.231639     -0.410460      2.407109
  C      -5.600606     -0.176526      2.569042
  C      -6.531858     -1.012543      1.948243
  C      -6.081370     -2.065243      1.147415
  C      -4.712556     -2.294186      0.987722
  C      -8.120554     -7.203211      4.994784
  N      -7.131156     -6.228766      5.428969
  C      -6.606827     -5.216626      4.550555
  C      -7.630531     -4.694196      3.534175
  C      -8.713216     -3.791710      4.082109
  C      -9.509634     -3.079108      3.170861
  C     -10.509604     -2.214511      3.613038
  C     -10.730422     -2.040926      4.982637
  C      -9.945012     -2.743274      5.897026
  C      -8.945089     -3.613440      5.451481
  C      -3.649761     -6.135673      8.234336
  N      -3.299406     -4.762959      7.894526
  C      -2.309872     -4.573311      6.850615
  C      -0.873529     -4.804179      7.374653
  C      -0.420947     -3.647077      8.227823
  C      -0.526069     -3.675124      9.623390
  C      -0.134432     -2.573096     10.388728
  C       0.362475     -1.425298      9.766255
  C       0.470308     -1.384956      8.373304
  C       0.082284     -2.489498      7.614123
  H       0.696768     -3.854301      1.623593
  H       1.520471     -2.466330      2.359992
  H       0.310878     -2.193578      1.099055
  H      -0.228804     -3.148260      3.860586
  H      -2.331090     -2.189593      3.648996
  H      -2.043548     -2.286112      0.609269
  H      -1.705204     -0.854715      1.603399
  H      -3.506665      0.243907      2.896324
  H      -5.941216      0.668726      3.170436
  H      -7.600744     -0.836730      2.078762
  H      -6.800863     -2.708830      0.639770
  H      -4.367453     -3.120483      0.362098
  H      -8.337287     -7.863892      5.844539
  H      -9.060933     -6.697620      4.731955
  H      -7.823319     -7.843487      4.142367
  H      -6.420404     -6.612714      6.047968
  H      -6.299851     -4.364495      5.175902
  H      -7.060609     -4.129002      2.781440
  H      -8.084640     -5.541984      2.995540
  H      -9.338299     -3.205018      2.098590
  H     -11.118285     -1.671476      2.887851
  H     -11.511153     -1.363488      5.332148
  H     -10.112116     -2.618150      6.968260
  H      -8.352298     -4.175585      6.175397
  H      -2.770769     -6.664823      8.632539
  H      -4.046883     -6.724185      7.381494
  H      -4.413404     -6.124131      9.023466
  H      -4.138645     -4.229891      7.665837
  H      -2.372700     -3.512594      6.573406
  H      -0.198921     -4.896462      6.509145
  H      -0.816503     -5.748078      7.937204
  H      -0.921415     -4.567666     10.113529
  H      -0.218315     -2.611375     11.476133
  H       0.669295     -0.565456     10.364598
  H       0.861870     -0.493375      7.878918
  H       0.173254     -2.456591      6.523958
  N      -4.274475     -3.062260      4.862487
  N      -4.658603     -2.041403      5.416615
  H      -5.154774     -1.383111      4.777960
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.172989178116
  N      -2.504426     -4.003457      2.674059
  C      -2.042705     -4.933101      1.642609
  C      -1.797418     -6.278955      2.311265
  N      -2.963529     -6.577362      3.188161
  C      -4.099883     -7.120796      2.398191
  C      -5.388661     -6.912140      3.170531
  N      -5.346450     -5.603335      3.816132
  Mo     -3.660656     -4.642601      4.126305
  N      -2.569207     -5.336130      5.590362
  C      -1.873859     -6.612565      5.393878
  C      -2.606804     -7.439495      4.348593
  H      -1.825214     -7.194255      6.328058
  H      -0.825690     -6.442695      5.084043
  H      -3.547123     -7.813933      4.776066
  H      -2.008205     -8.305099      4.018505
  H      -6.245589     -6.979797      2.478427
  H      -5.533697     -7.707811      3.923633
  H      -4.136278     -6.553327      1.458176
  H      -3.930677     -8.182715      2.153159
  H      -1.117313     -4.579525      1.171082
  H      -2.793754     -5.022528      0.837023
  H      -0.907687     -6.202119      2.950441
  H      -1.639564     -7.095551      1.587320
  C       0.541278     -2.821047      1.927027
  N      -0.448144     -2.634449      2.980630
  C      -1.873392     -2.658373      2.745162
  C      -2.312495     -1.793712      1.541809
  C      -3.783092     -1.477417      1.639141
  C      -4.220146     -0.398678      2.422484
  C      -5.584393     -0.145253      2.601462
  C      -6.535730     -0.972146      1.997204
  C      -6.110368     -2.036306      1.199076
  C      -4.746604     -2.284720      1.022086
  C      -8.115239     -7.192308      5.012980
  N      -7.129385     -6.210408      5.440144
  C      -6.603285     -5.209818      4.549333
  C      -7.625319     -4.702675      3.524170
  C      -8.709759     -3.795231      4.061036
  C      -9.503476     -3.089467      3.142588
  C     -10.505240     -2.221941      3.575785
  C     -10.729722     -2.039543      4.943563
  C      -9.947796     -2.735708      5.865372
  C      -8.945765     -3.608644      5.428391
  C      -3.642166     -6.155809      8.228591
  N      -3.306332     -4.779274      7.887584
  C      -2.310601     -4.576350      6.853438
  C      -0.876267     -4.801187      7.385262
  C      -0.430624     -3.644673      8.242080
  C      -0.530003     -3.681172      9.638330
  C      -0.141098     -2.582131     10.408994
  C       0.348861     -1.428857      9.791148
  C       0.450723     -1.380694      8.397525
  C       0.064290     -2.481952      7.633040
  H       0.688545     -3.864592      1.587267
  H       1.512369     -2.458242      2.294592
  H       0.278880     -2.211693      1.052009
  H      -0.216543     -3.146141      3.830764
  H      -2.323295     -2.193915      3.635267
  H      -2.084684     -2.305164      0.595399
  H      -1.718970     -0.867708      1.574118
  H      -3.480274      0.251189      2.895896
  H      -5.905221      0.709599      3.200718
  H      -7.601017     -0.780407      2.139051
  H      -6.846558     -2.673888      0.705876
  H      -4.421701     -3.120434      0.397801
  H      -8.333579     -7.845003      5.868434
  H      -9.056482     -6.692344      4.742078
  H      -7.814274     -7.839247      4.167100
  H      -6.414631     -6.592372      6.055950
  H      -6.301634     -4.347619      5.163085
  H      -7.054756     -4.147282      2.765001
  H      -8.078663     -5.557147      2.995318
  H      -9.328628     -3.221635      2.071960
  H     -11.111957     -1.684170      2.844858
  H     -11.512108     -1.360418      5.286334
  H     -10.117758     -2.603075      6.935183
  H      -8.355462     -4.166137      6.157992
  H      -2.761171     -6.673212      8.637428
  H      -4.026132     -6.752861      7.374899
  H      -4.412919     -6.149671      9.009866
  H      -4.151198     -4.257654      7.648605
  H      -2.379255     -3.514709      6.581125
  H      -0.196271     -4.890871      6.524814
  H      -0.818057     -5.744583      7.947249
  H      -0.917158     -4.578886     10.125505
  H      -0.220763     -2.627204     11.496979
  H       0.654718     -0.571411     10.393184
  H       0.839009     -0.485797      7.907132
  H       0.151480     -2.442119      6.542467
  N      -4.266690     -3.062189      4.856385
  N      -4.655375     -2.041098      5.407776
  H      -5.087924     -1.355534      4.750576
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.173100793133
  N      -2.505066     -4.006869      2.665263
  C      -2.056253     -4.937241      1.628577
  C      -1.802867     -6.282475      2.295704
  N      -2.958386     -6.581212      3.185901
  C      -4.102689     -7.127702      2.409526
  C      -5.385716     -6.915887      3.190768
  N      -5.341194     -5.601810      3.826266
  Mo     -3.653591     -4.644059      4.125073
  N      -2.552982     -5.335192      5.583096
  C      -1.850626     -6.606847      5.382037
  C      -2.587474     -7.439570      4.344109
  H      -1.788380     -7.186032      6.316503
  H      -0.806710     -6.429714      5.061567
  H      -3.521814     -7.819365      4.780092
  H      -1.986426     -8.301909      4.009684
  H      -6.247474     -6.990617      2.505297
  H      -5.524141     -7.706561      3.950538
  H      -4.146553     -6.564926      1.467163
  H      -3.935545     -8.190994      2.169271
  H      -1.136693     -4.584634      1.145409
  H      -2.818551     -5.026242      0.833623
  H      -0.906045     -6.203785      2.924761
  H      -1.652327     -7.099332      1.570694
  C       0.532046     -2.824989      1.887459
  N      -0.445649     -2.639917      2.952585
  C      -1.872787     -2.661771      2.728263
  C      -2.324031     -1.799591      1.527474
  C      -3.794940     -1.486868      1.637147
  C      -4.227610     -0.415247      2.433882
  C      -5.590944     -0.157022      2.614262
  C      -6.545865     -0.971902      1.997646
  C      -6.124626     -2.028982      1.188125
  C      -4.761710     -2.282757      1.010212
  C      -8.104964     -7.176112      5.047256
  N      -7.120201     -6.186686      5.461412
  C      -6.597169     -5.198072      4.555085
  C      -7.622157     -4.703091      3.526220
  C      -8.704108     -3.787122      4.054854
  C      -9.498087     -3.089507      3.130355
  C     -10.497898     -2.215611      3.556051
  C     -10.719188     -2.018797      4.922231
  C      -9.936432     -2.705630      5.850002
  C      -8.936084     -3.584643      5.420363
  C      -3.620913     -6.183807      8.223174
  N      -3.303166     -4.803463      7.881915
  C      -2.305498     -4.582694      6.854576
  C      -0.871782     -4.797366      7.390299
  C      -0.441718     -3.644593      8.261070
  C      -0.538095     -3.699374      9.657130
  C      -0.163755     -2.604384     10.441209
  C       0.308811     -1.436129      9.837211
  C       0.406648     -1.369658      8.444119
  C       0.035078     -2.467081      7.666058
  H       0.676014     -3.868121      1.546452
  H       1.506624     -2.459197      2.241335
  H       0.256005     -2.217054      1.015676
  H      -0.206696     -3.149837      3.801371
  H      -2.313065     -2.194455      3.621784
  H      -2.104335     -2.316143      0.581518
  H      -1.734739     -0.870633      1.551221
  H      -3.485218      0.228383      2.913102
  H      -5.908879      0.693532      3.221791
  H      -7.610256     -0.774420      2.137284
  H      -6.863562     -2.655242      0.685086
  H      -4.440184     -3.111850      0.374533
  H      -8.322709     -7.817632      5.910866
  H      -9.047007     -6.681800      4.769685
  H      -7.803611     -7.832086      4.208761
  H      -6.400929     -6.565011      6.073900
  H      -6.296542     -4.326348      5.155312
  H      -7.052721     -4.157895      2.758856
  H      -8.078796     -5.562526      3.008381
  H      -9.325565     -3.232511      2.060709
  H     -11.105439     -1.685151      2.820437
  H     -11.500393     -1.335408      5.259307
  H     -10.103479     -2.560953      6.918737
  H      -8.344874     -4.134261      6.154572
  H      -2.734651     -6.690569      8.633037
  H      -3.996995     -6.785738      7.369468
  H      -4.391966     -6.186519      9.004485
  H      -4.153562     -4.290765      7.643121
  H      -2.384666     -3.519706      6.590250
  H      -0.187481     -4.872744      6.531768
  H      -0.805532     -5.744990      7.945196
  H      -0.910720     -4.608787     10.133863
  H      -0.241240     -2.663753     11.528716
  H       0.603557     -0.581298     10.449104
  H       0.781572     -0.462716      7.964795
  H       0.119099     -2.411091      6.576017
  N      -4.251133     -3.061837      4.855500
  N      -4.634049     -2.036311      5.402758
  H      -5.019364     -1.335595      4.730176
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.173187376509
  N      -2.506677     -4.008369      2.664834
  C      -2.065953     -4.938972      1.625084
  C      -1.805299     -6.282981      2.291232
  N      -2.953032     -6.583351      3.189821
  C      -4.101325     -7.134089      2.422624
  C      -5.379973     -6.922397      3.209925
  N      -5.336409     -5.603795      3.836353
  Mo     -3.650440     -4.645349      4.128818
  N      -2.543237     -5.333494      5.583647
  C      -1.835234     -6.601266      5.379718
  C      -2.573322     -7.438681      4.346705
  H      -1.763840     -7.178728      6.314545
  H      -0.794438     -6.418288      5.052010
  H      -3.503859     -7.822716      4.786865
  H      -1.969520     -8.298399      4.010427
  H      -6.244385     -7.004931      2.528875
  H      -5.511819     -7.708278      3.975704
  H      -4.151495     -6.574645      1.478796
  H      -3.934444     -8.198230      2.185319
  H      -1.151583     -4.585699      1.133367
  H      -2.835317     -5.029571      0.837574
  H      -0.903795     -6.202896      2.913152
  H      -1.658844     -7.099421      1.564616
  C       0.520710     -2.827231      1.852239
  N      -0.444805     -2.640234      2.927667
  C      -1.874097     -2.662454      2.719851
  C      -2.338055     -1.802137      1.522808
  C      -3.806939     -1.487094      1.643828
  C      -4.230756     -0.414463      2.444389
  C      -5.592052     -0.151482      2.631598
  C      -6.553514     -0.961026      2.016532
  C      -6.140771     -2.018272      1.202777
  C      -4.779793     -2.277695      1.019008
  C      -8.099397     -7.169882      5.062014
  N      -7.119905     -6.172537      5.471601
  C      -6.595808     -5.192314      4.556247
  C      -7.620303     -4.706676      3.521715
  C      -8.701859     -3.784469      4.040766
  C      -9.490190     -3.090001      3.109412
  C     -10.487690     -2.209168      3.526246
  C     -10.712727     -2.002597      4.890190
  C      -9.936134     -2.686693      5.824751
  C      -8.937671     -3.572080      5.404110
  C      -3.605212     -6.207635      8.221076
  N      -3.300838     -4.823356      7.884361
  C      -2.303475     -4.587966      6.860253
  C      -0.868986     -4.796210      7.395680
  C      -0.445268     -3.645332      8.271200
  C      -0.542619     -3.706322      9.666726
  C      -0.172840     -2.613929     10.455652
  C       0.296103     -1.441391      9.857440
  C       0.394852     -1.368253      8.464916
  C       0.027844     -2.463343      7.681696
  H       0.666493     -3.872145      1.517149
  H       1.497779     -2.452475      2.189505
  H       0.227718     -2.227738      0.980485
  H      -0.195180     -3.144295      3.777366
  H      -2.302249     -2.194204      3.618937
  H      -2.128871     -2.323195      0.576648
  H      -1.749326     -0.873259      1.536542
  H      -3.484262      0.226600      2.921355
  H      -5.903940      0.698703      3.242733
  H      -7.616666     -0.760067      2.162026
  H      -6.885047     -2.640459      0.701622
  H      -4.466101     -3.106465      0.379126
  H      -8.319596     -7.803169      5.931313
  H      -9.042040     -6.681923      4.774374
  H      -7.791908     -7.832722      4.231225
  H      -6.399916     -6.548544      6.085695
  H      -6.297417     -4.314532      5.148481
  H      -7.049852     -4.168023      2.750421
  H      -8.077089     -5.569739      3.010624
  H      -9.314951     -3.240823      2.041239
  H     -11.090450     -1.681091      2.785322
  H     -11.492310     -1.313927      5.220125
  H     -10.106345     -2.535167      6.892059
  H      -8.351407     -4.119326      6.143867
  H      -2.714543     -6.708985      8.627922
  H      -3.976159     -6.809396      7.365054
  H      -4.374494     -6.219669      9.004687
  H      -4.156033     -4.317320      7.648432
  H      -2.391763     -3.524304      6.604625
  H      -0.182704     -4.866222      6.538740
  H      -0.798069     -5.744341      7.947825
  H      -0.912497     -4.618929     10.139660
  H      -0.251015     -2.678328     11.542732
  H       0.587528     -0.588746     10.473200
  H       0.766247     -0.457964      7.989511
  H       0.113426     -2.401442      6.592115
  N      -4.247049     -3.062745      4.858527
  N      -4.630297     -2.035491      5.402196
  H      -4.994996     -1.336227      4.717271
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.173290967619
  N      -2.510445     -4.006860      2.662181
  C      -2.081707     -4.937502      1.618019
  C      -1.809379     -6.279501      2.282312
  N      -2.946809     -6.583284      3.191875
  C      -4.100425     -7.140248      2.437031
  C      -5.372607     -6.929147      3.234148
  N      -5.329937     -5.605124      3.848754
  Mo     -3.645757     -4.645803      4.133274
  N      -2.529255     -5.329854      5.583407
  C      -1.814908     -6.593013      5.374107
  C      -2.555026     -7.435100      4.346729
  H      -1.733944     -7.170158      6.308156
  H      -0.777944     -6.403212      5.038257
  H      -3.480542     -7.825010      4.792028
  H      -1.947703     -8.291270      4.007469
  H      -6.241347     -7.021895      2.560277
  H      -5.493829     -7.708385      4.008061
  H      -4.160753     -6.585166      1.491391
  H      -3.933905     -8.205138      2.202610
  H      -1.175772     -4.582357      1.112351
  H      -2.861227     -5.032235      0.841521
  H      -0.901680     -6.197260      2.894639
  H      -1.667668     -7.094792      1.553141
  C       0.507108     -2.826088      1.806614
  N      -0.444591     -2.636151      2.892911
  C      -1.876501     -2.659697      2.707738
  C      -2.354660     -1.802380      1.514317
  C      -3.823207     -1.490267      1.643693
  C      -4.244213     -0.421863      2.451036
  C      -5.604482     -0.162434      2.645700
  C      -6.568002     -0.969161      2.029599
  C      -6.158600     -2.021395      1.207882
  C      -4.798076     -2.278240      1.017822
  C      -8.091445     -7.159359      5.083880
  N      -7.116401     -6.153604      5.486064
  C      -6.591784     -5.183951      4.558919
  C      -7.616642     -4.710516      3.519233
  C      -8.695303     -3.780228      4.028716
  C      -9.476787     -3.087756      3.090355
  C     -10.467952     -2.196015      3.498168
  C     -10.694610     -1.976506      4.859760
  C      -9.925808     -2.659970      5.801211
  C      -8.933381     -3.555746      5.389969
  C      -3.593336     -6.231589      8.214134
  N      -3.295785     -4.843286      7.886728
  C      -2.298200     -4.592900      6.866478
  C      -0.864085     -4.797381      7.403834
  C      -0.448681     -3.650814      8.289335
  C      -0.556774     -3.718529      9.683518
  C      -0.195590     -2.629004     10.480371
  C       0.274901     -1.452347      9.891956
  C       0.384606     -1.371955      8.500877
  C       0.026472     -2.464399      7.709560
  H       0.656031     -3.872634      1.479668
  H       1.485878     -2.441540      2.126407
  H       0.195568     -2.237597      0.934123
  H      -0.181592     -3.133564      3.742447
  H      -2.290332     -2.191964      3.613663
  H      -2.152849     -2.325015      0.567526
  H      -1.768696     -0.871668      1.518531
  H      -3.496958      0.218292      2.928351
  H      -5.914736      0.682986      3.263256
  H      -7.629920     -0.770876      2.181602
  H      -6.904392     -2.641070      0.705756
  H      -4.488191     -3.101998      0.370312
  H      -8.313389     -7.781905      5.960472
  H      -9.034157     -6.677859      4.785913
  H      -7.778605     -7.831704      4.263003
  H      -6.396412     -6.526097      6.102813
  H      -6.293711     -4.299572      5.141080
  H      -7.046438     -4.179406      2.742359
  H      -8.074557     -5.578201      3.017486
  H      -9.300710     -3.248984      2.023635
  H     -11.064318     -1.668615      2.751712
  H     -11.468921     -1.278573      5.182121
  H     -10.097494     -2.499651      6.866878
  H      -8.353026     -4.101663      6.135352
  H      -2.699947     -6.731379      8.616481
  H      -3.961685     -6.829130      7.354507
  H      -4.360510     -6.252873      8.999025
  H      -4.154032     -4.340148      7.656678
  H      -2.394069     -3.527388      6.621384
  H      -0.174160     -4.858089      6.548709
  H      -0.790680     -5.749460      7.950239
  H      -0.929465     -4.633692     10.149389
  H      -0.281885     -2.698523     11.566360
  H       0.559346     -0.602120     10.514434
  H       0.755384     -0.458174      8.031857
  H       0.121192     -2.396303      6.621411
  N      -4.241224     -3.062552      4.860700
  N      -4.623660     -2.031158      5.397555
  H      -4.970084     -1.329168      4.702183
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.173401595425
  N      -2.516887     -3.996945      2.666026
  C      -2.101295     -4.927482      1.616871
  C      -1.818367     -6.268468      2.277422
  N      -2.945617     -6.574839      3.198149
  C      -4.104040     -7.138447      2.455682
  C      -5.368136     -6.928977      3.265100
  N      -5.326688     -5.599275      3.867286
  Mo     -3.643808     -4.637543      4.145140
  N      -2.517065     -5.322333      5.588661
  C      -1.798006     -6.581557      5.371175
  C      -2.541191     -7.426117      4.348804
  H      -1.707694     -7.160462      6.303359
  H      -0.765119     -6.385607      5.026895
  H      -3.461339     -7.821749      4.799719
  H      -1.931540     -8.278508      4.004339
  H      -6.242299     -7.033708      2.600795
  H      -5.474494     -7.701093      4.047803
  H      -4.177247     -6.587015      1.509063
  H      -3.937341     -8.203625      2.222255
  H      -1.203536     -4.570562      1.098232
  H      -2.890152     -5.024759      0.850494
  H      -0.904178     -6.185437      2.879716
  H      -1.682638     -7.082750      1.545628
  C       0.493311     -2.823055      1.767028
  N      -0.444863     -2.629211      2.863482
  C      -1.879196     -2.650285      2.701690
  C      -2.366911     -1.794423      1.512400
  C      -3.836451     -1.486035      1.643011
  C      -4.261577     -0.431340      2.466160
  C      -5.622504     -0.178064      2.661122
  C      -6.583201     -0.975222      2.028269
  C      -6.170087     -2.012191      1.188762
  C      -4.808277     -2.264323      0.999993
  C      -8.080055     -7.143767      5.127730
  N      -7.112952     -6.123413      5.511978
  C      -6.592848     -5.169237      4.564373
  C      -7.620609     -4.723271      3.515623
  C      -8.701070     -3.784994      4.006205
  C      -9.478584     -3.107748      3.053542
  C     -10.468071     -2.206339      3.442719
  C     -10.699052     -1.961638      4.799457
  C      -9.935138     -2.631253      5.754902
  C      -8.944017     -3.536021      5.362705
  C      -3.576234     -6.260575      8.206859
  N      -3.285324     -4.866710      7.897543
  C      -2.290874     -4.598917      6.878716
  C      -0.854811     -4.804418      7.412988
  C      -0.438609     -3.663459      8.303719
  C      -0.557969     -3.736001      9.696460
  C      -0.197803     -2.652018     10.500064
  C       0.282931     -1.476435      9.919830
  C       0.405230     -1.390824      8.530093
  C       0.047673     -2.477818      7.731796
  H       0.644743     -3.871743      1.447361
  H       1.474426     -2.431052      2.070221
  H       0.165579     -2.244373      0.894229
  H      -0.170110     -3.122615      3.712154
  H      -2.280040     -2.183332      3.613918
  H      -2.167404     -2.313037      0.562814
  H      -1.782717     -0.862133      1.513617
  H      -3.516217      0.202635      2.955537
  H      -5.935905      0.654975      3.293212
  H      -7.645478     -0.782546      2.181694
  H      -6.913303     -2.623433      0.672808
  H      -4.496648     -3.075693      0.338042
  H      -8.299807     -7.749078      6.017270
  H      -9.024738     -6.673617      4.817524
  H      -7.760298     -7.831785      4.322430
  H      -6.388041     -6.482763      6.131710
  H      -6.298894     -4.272851      5.129487
  H      -7.053617     -4.205313      2.727444
  H      -8.076132     -5.602814      3.033330
  H      -9.299776     -3.289056      1.990272
  H     -11.059948     -1.689931      2.685237
  H     -11.471686     -1.255270      5.106646
  H     -10.110352     -2.452806      6.817281
  H      -8.367035     -4.069738      6.119291
  H      -2.678149     -6.761510      8.597564
  H      -3.944579     -6.848195      7.340430
  H      -4.339021     -6.296960      8.995421
  H      -4.146035     -4.363154      7.680413
  H      -2.392917     -3.531187      6.647847
  H      -0.164782     -4.861662      6.558579
  H      -0.781593     -5.758462      7.954027
  H      -0.939947     -4.650442     10.155935
  H      -0.292807     -2.725549     11.585108
  H       0.566657     -0.631021     10.548095
  H       0.783119     -0.477742      8.066949
  H       0.152995     -2.406724      6.644889
  N      -4.237491     -3.055312      4.876753
  N      -4.615383     -2.023599      5.415954
  H      -4.971840     -1.329725      4.718169
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.173519645290
  N      -2.522095     -3.994398      2.661664
  C      -2.123652     -4.925944      1.607129
  C      -1.827084     -6.265140      2.264737
  N      -2.941312     -6.573193      3.201290
  C      -4.105913     -7.146775      2.475871
  C      -5.360485     -6.935843      3.299904
  N      -5.318935     -5.598374      3.885196
  Mo     -3.635666     -4.635368      4.152940
  N      -2.498235     -5.317647      5.590256
  C      -1.769985     -6.570133      5.362264
  C      -2.517352     -7.420637      4.348257
  H      -1.664507     -7.150440      6.291916
  H      -0.743077     -6.364372      5.006459
  H      -3.429211     -7.823352      4.809777
  H      -1.904943     -8.268500      3.997518
  H      -6.242486     -7.054884      2.648870
  H      -5.449981     -7.698628      4.093766
  H      -4.194912     -6.602255      1.526478
  H      -3.937724     -8.212540      2.246701
  H      -1.236159     -4.567925      1.071448
  H      -2.924996     -5.027287      0.854051
  H      -0.904527     -6.179439      2.853910
  H      -1.699570     -7.079843      1.531984
  C       0.472509     -2.823166      1.703041
  N      -0.446283     -2.623988      2.814314
  C      -1.883436     -2.647046      2.683930
  C      -2.390637     -1.793616      1.501294
  C      -3.857684     -1.482724      1.650262
  C      -4.271377     -0.428709      2.479063
  C      -5.629177     -0.175107      2.691710
  C      -6.598733     -0.971143      2.071573
  C      -6.197508     -2.006373      1.224868
  C      -4.838455     -2.258725      1.018568
  C      -8.071604     -7.124172      5.167701
  N      -7.108744     -6.093491      5.535455
  C      -6.588494     -5.157040      4.568462
  C      -7.614688     -4.736996      3.508602
  C      -8.693675     -3.786379      3.977806
  C      -9.463329     -3.121482      3.010112
  C     -10.449338     -2.208382      3.379429
  C     -10.685489     -1.938607      4.730711
  C      -9.930450     -2.597170      5.700870
  C      -8.943314     -3.514301      5.328867
  C      -3.558678     -6.290322      8.196491
  N      -3.274443     -4.891037      7.902790
  C      -2.280628     -4.605491      6.887175
  C      -0.844567     -4.807272      7.423381
  C      -0.436660     -3.672042      8.325655
  C      -0.573860     -3.752801      9.716261
  C      -0.223966     -2.673099     10.530702
  C       0.263550     -1.494088      9.963408
  C       0.404137     -1.400484      8.575988
  C       0.057116     -2.483276      7.767056
  H       0.631800     -3.874864      1.398139
  H       1.454112     -2.414399      1.981477
  H       0.120642     -2.264189      0.826777
  H      -0.152682     -3.107541      3.661569
  H      -2.267652     -2.181427      3.603714
  H      -2.205282     -2.310494      0.548357
  H      -1.804104     -0.862480      1.492116
  H      -3.519009      0.203098      2.959436
  H      -5.933148      0.657143      3.328960
  H      -7.658983     -0.780772      2.241429
  H      -6.947830     -2.617062      0.718155
  H      -4.537131     -3.069711      0.351851
  H      -8.290467     -7.713880      6.067785
  H      -9.016641     -6.662044      4.847719
  H      -7.747572     -7.826429      4.376624
  H      -6.379768     -6.442550      6.156088
  H      -6.297834     -4.249084      5.116104
  H      -7.047965     -4.236904      2.708721
  H      -8.071211     -5.627344      3.047432
  H      -9.280453     -3.322406      1.951030
  H     -11.034410     -1.701453      2.610520
  H     -11.454717     -1.222017      5.022131
  H     -10.110306     -2.400198      6.759225
  H      -8.373376     -4.039511      6.097221
  H      -2.657270     -6.788902      8.582179
  H      -3.923679     -6.871502      7.324369
  H      -4.321280     -6.339950      8.983797
  H      -4.137764     -4.389928      7.691113
  H      -2.389559     -3.535664      6.667070
  H      -0.151964     -4.853375      6.569602
  H      -0.768914     -5.766429      7.956258
  H      -0.962135     -4.669758     10.165180
  H      -0.332391     -2.752936     11.613923
  H       0.538643     -0.652118     10.600592
  H       0.787443     -0.484739      8.122310
  H       0.176884     -2.406931      6.682237
  N      -4.228299     -3.052305      4.884533
  N      -4.608097     -2.020095      5.421083
  H      -4.958707     -1.322285      4.722738
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.173673724238
  N      -2.526820     -3.986356      2.657657
  C      -2.147586     -4.919153      1.597237
  C      -1.840794     -6.258108      2.250488
  N      -2.942015     -6.565240      3.203951
  C      -4.113442     -7.147727      2.496880
  C      -5.356921     -6.933086      3.336934
  N      -5.312678     -5.587485      3.904724
  Mo     -3.625919     -4.624873      4.162283
  N      -2.479816     -5.310570      5.591600
  C      -1.744804     -6.557517      5.351531
  C      -2.497603     -7.411502      4.345072
  H      -1.624978     -7.139939      6.278138
  H      -0.723580     -6.343369      4.985084
  H      -3.400458     -7.820586      4.818886
  H      -1.884605     -8.254968      3.985218
  H      -6.248471     -7.065398      2.701936
  H      -5.428691     -7.686487      4.141839
  H      -4.219722     -6.610743      1.544528
  H      -3.943592     -8.214161      2.272359
  H      -1.268840     -4.561942      1.046267
  H      -2.961451     -5.020265      0.857120
  H      -0.909485     -6.171534      2.826021
  H      -1.724381     -7.074364      1.517932
  C       0.455200     -2.827448      1.644021
  N      -0.444615     -2.622073      2.770034
  C      -1.884181     -2.640875      2.666282
  C      -2.406493     -1.788755      1.489631
  C      -3.871305     -1.475734      1.653734
  C      -4.276820     -0.427565      2.493220
  C      -5.632809     -0.173596      2.718510
  C      -6.608543     -0.963583      2.100783
  C      -6.215728     -1.992257      1.243165
  C      -4.858775     -2.244833      1.024205
  C      -8.055902     -7.092418      5.232318
  N      -7.098402     -6.046517      5.569358
  C      -6.585062     -5.134471      4.573675
  C      -7.614419     -4.755258      3.502375
  C      -8.697213     -3.796041      3.945430
  C      -9.468686     -3.158921      2.960303
  C     -10.458440     -2.240708      3.305698
  C     -10.696507     -1.937078      4.649848
  C      -9.940645     -2.568904      5.637253
  C      -8.950510     -3.492268      5.289206
  C      -3.540870     -6.319275      8.180926
  N      -3.260291     -4.915364      7.908097
  C      -2.267531     -4.612134      6.895750
  C      -0.830878     -4.812506      7.432270
  C      -0.429004     -3.685244      8.347126
  C      -0.585758     -3.776614      9.735085
  C      -0.243872     -2.704044     10.562590
  C       0.254969     -1.522321     10.010712
  C       0.415253     -1.418922      8.626248
  C       0.075968     -2.494430      7.804518
  H       0.615531     -3.881707      1.347972
  H       1.439122     -2.410170      1.901498
  H       0.086676     -2.280753      0.766703
  H      -0.135965     -3.101287      3.614227
  H      -2.254285     -2.173539      3.590933
  H      -2.232261     -2.302750      0.533413
  H      -1.816305     -0.859548      1.474519
  H      -3.518293      0.198534      2.971379
  H      -5.929174      0.655299      3.363826
  H      -7.667181     -0.774292      2.280053
  H      -6.970875     -2.597626      0.737232
  H      -4.563875     -3.051535      0.349287
  H      -8.268936     -7.659390      6.148405
  H      -9.003833     -6.643590      4.902546
  H      -7.728407     -7.814277      4.460465
  H      -6.359193     -6.375899      6.188496
  H      -6.301405     -4.208612      5.094028
  H      -7.053467     -4.278702      2.684497
  H      -8.069472     -5.662321      3.072875
  H      -9.283295     -3.385475      1.906759
  H     -11.044692     -1.755526      2.523482
  H     -11.467888     -1.215542      4.922727
  H     -10.122480     -2.345399      6.690094
  H      -8.380003     -3.996988      6.071074
  H      -2.636226     -6.819840      8.557677
  H      -3.906434     -6.889590      7.301205
  H      -4.303080     -6.382785      8.967676
  H      -4.124402     -4.412453      7.704885
  H      -2.381028     -3.540264      6.686783
  H      -0.137667     -4.846997      6.577934
  H      -0.752795     -5.777279      7.954975
  H      -0.982330     -4.696113     10.170878
  H      -0.367311     -2.792107     11.643470
  H       0.523398     -0.685900     10.658222
  H       0.809185     -0.501556      8.184859
  H       0.210275     -2.411854      6.721994
  N      -4.211994     -3.042372      4.900847
  N      -4.587802     -2.012892      5.444684
  H      -4.945104     -1.306253      4.758864
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.173831936996
  N      -2.530668     -3.981386      2.652917
  C      -2.171410     -4.915645      1.586640
  C      -1.854567     -6.254667      2.235655
  N      -2.942020     -6.560213      3.206629
  C      -4.120146     -7.150730      2.518341
  C      -5.353220     -6.930405      3.372412
  N      -5.305602     -5.576765      3.922538
  Mo     -3.613488     -4.616932      4.170690
  N      -2.460057     -5.305315      5.592342
  C      -1.718571     -6.546720      5.340764
  C      -2.477097     -7.404447      4.341976
  H      -1.583990     -7.130064      6.264753
  H      -0.702948     -6.324518      4.963900
  H      -3.370493     -7.819162      4.828991
  H      -1.864335     -8.243916      3.972845
  H      -6.253720     -7.073816      2.753112
  H      -5.410591     -7.674740      4.187157
  H      -4.241823     -6.622071      1.562973
  H      -3.948221     -8.217947      2.300181
  H      -1.301537     -4.560397      1.020325
  H      -2.998832     -5.015438      0.861072
  H      -0.914470     -6.167119      2.796953
  H      -1.750374     -7.072909      1.503906
  C       0.434212     -2.826409      1.586249
  N      -0.446225     -2.619073      2.727747
  C      -1.887417     -2.636726      2.648005
  C      -2.429310     -1.786638      1.478088
  C      -3.890536     -1.471836      1.666395
  C      -4.282241     -0.422809      2.511224
  C      -5.634714     -0.166376      2.756916
  C      -6.620535     -0.956390      2.156099
  C      -6.241662     -1.985768      1.293759
  C      -4.888859     -2.239806      1.053279
  C      -8.040418     -7.057407      5.293965
  N      -7.087817     -5.997735      5.600069
  C      -6.580313     -5.111740      4.576891
  C      -7.610914     -4.772188      3.493482
  C      -8.697893     -3.802725      3.905386
  C      -9.470139     -3.197620      2.900499
  C     -10.465873     -2.275018      3.216935
  C     -10.707900     -1.934294      4.551458
  C      -9.951296     -2.533537      5.558345
  C      -8.955729     -3.462327      5.238952
  C      -3.521170     -6.344908      8.164934
  N      -3.244983     -4.936888      7.910895
  C      -2.251904     -4.618263      6.902980
  C      -0.815052     -4.816381      7.440353
  C      -0.419644     -3.697428      8.367967
  C      -0.593925     -3.800469      9.753385
  C      -0.258125     -2.736377     10.594328
  C       0.252895     -1.551947     10.058667
  C       0.430406     -1.437864      8.677221
  C       0.096354     -2.504642      7.842066
  H       0.596556     -3.882186      1.296263
  H       1.419276     -2.398685      1.822550
  H       0.047885     -2.290028      0.710009
  H      -0.121164     -3.094361      3.567262
  H      -2.243986     -2.165759      3.576255
  H      -2.270687     -2.302397      0.520307
  H      -1.836495     -0.859041      1.453031
  H      -3.514999      0.202081      2.976592
  H      -5.919161      0.665078      3.404841
  H      -7.676759     -0.766758      2.350821
  H      -7.005191     -2.590985      0.800548
  H      -4.604156     -3.047860      0.375302
  H      -8.247781     -7.601867      6.224522
  H      -8.991262     -6.622395      4.955602
  H      -7.710195     -7.797015      4.540439
  H      -6.339002     -6.308780      6.216458
  H      -6.304944     -4.167929      5.068532
  H      -7.053220     -4.323269      2.658277
  H      -8.065807     -5.694435      3.096994
  H      -9.280561     -3.452623      1.854567
  H     -11.053601     -1.816243      2.419824
  H     -11.483696     -1.209254      4.802530
  H     -10.136729     -2.279930      6.603670
  H      -8.384913     -3.942279      6.035812
  H      -2.615909     -6.846292      8.538269
  H      -3.882922     -6.905648      7.277519
  H      -4.286692     -6.421373      8.947456
  H      -4.109761     -4.433060      7.711717
  H      -2.369562     -3.544986      6.702279
  H      -0.121563     -4.838192      6.585789
  H      -0.732989     -5.786311      7.952822
  H      -0.998450     -4.722582     10.175619
  H      -0.395602     -2.833424     11.672788
  H       0.516639     -0.722078     10.716612
  H       0.836193     -0.519314      8.248873
  H       0.243110     -2.414382      6.761730
  N      -4.193617     -3.034621      4.916091
  N      -4.568214     -2.007584      5.464750
  H      -4.942946     -1.301200      4.790561
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.173985921127
  N      -2.533804     -3.975310      2.645571
  C      -2.194885     -4.911405      1.573988
  C      -1.869258     -6.250298      2.219388
  N      -2.942065     -6.553603      3.207832
  C      -4.128309     -7.149367      2.539115
  C      -5.350279     -6.921646      3.406562
  N      -5.297688     -5.560120      3.938378
  Mo     -3.598861     -4.605912      4.176728
  N      -2.440888     -5.300193      5.590033
  C      -1.694484     -6.536934      5.328723
  C      -2.458857     -7.396946      4.336506
  H      -1.547517     -7.119735      6.250966
  H      -0.683769     -6.307557      4.942923
  H      -3.343650     -7.816901      4.834796
  H      -1.846966     -8.232527      3.957627
  H      -6.259312     -7.073121      2.801991
  H      -5.396366     -7.656906      4.230677
  H      -4.263718     -6.628984      1.580821
  H      -3.956417     -8.218016      2.328069
  H      -1.333571     -4.559090      0.992754
  H      -3.036161     -5.008242      0.864010
  H      -0.920327     -6.162496      2.765955
  H      -1.778450     -7.070747      1.488578
  C       0.416081     -2.830669      1.531566
  N      -0.445614     -2.620230      2.687895
  C      -1.887817     -2.632628      2.627098
  C      -2.445737     -1.783994      1.463040
  C      -3.901991     -1.464915      1.674604
  C      -4.277419     -0.415396      2.526343
  C      -5.625621     -0.153033      2.790861
  C      -6.622817     -0.938534      2.202660
  C      -6.259621     -1.967804      1.333681
  C      -4.911895     -2.227458      1.073803
  C      -8.015807     -7.012029      5.369832
  N      -7.068993     -5.935536      5.634720
  C      -6.573412     -5.081678      4.577978
  C      -7.611419     -4.791856      3.487009
  C      -8.705147     -3.817197      3.868393
  C      -9.486557     -3.253836      2.846312
  C     -10.492171     -2.332542      3.135044
  C     -10.733277     -1.951555      4.458840
  C      -9.967070     -2.508271      5.482873
  C      -8.961869     -3.436417      5.190889
  C      -3.506561     -6.365919      8.145037
  N      -3.232400     -4.955740      7.908015
  C      -2.236476     -4.624183      6.907361
  C      -0.800489     -4.821648      7.446827
  C      -0.413520     -3.712262      8.389049
  C      -0.607454     -3.827485      9.771207
  C      -0.278225     -2.773194     10.626631
  C       0.247190     -1.586448     10.109402
  C       0.443917     -1.460823      8.731723
  C       0.115217     -2.517534      7.881679
  H       0.571629     -3.887441      1.241190
  H       1.405144     -2.401994      1.749702
  H       0.017369     -2.295036      0.660157
  H      -0.108005     -3.096963      3.521905
  H      -2.230744     -2.154888      3.557492
  H      -2.303433     -2.305441      0.505714
  H      -1.850101     -0.859037      1.426761
  H      -3.501251      0.205364      2.982365
  H      -5.897111      0.679499      3.443398
  H      -7.676290     -0.744814      2.410273
  H      -7.032712     -2.568758      0.850397
  H      -4.638381     -3.035624      0.391098
  H      -8.214511     -7.527341      6.318747
  H      -8.971847     -6.595699      5.022546
  H      -7.683844     -7.772893      4.638734
  H      -6.308120     -6.225904      6.246554
  H      -6.307569     -4.116586      5.032085
  H      -7.062545     -4.372720      2.631204
  H      -8.063271     -5.731667      3.130123
  H      -9.296655     -3.539799      1.808512
  H     -11.088068     -1.907525      2.325055
  H     -11.516980     -1.228024      4.689073
  H     -10.152263     -2.222016      6.519813
  H      -8.384072     -3.884828      6.001432
  H      -2.601507     -6.871636      8.514095
  H      -3.866759     -6.916181      7.250244
  H      -4.274858     -6.451905      8.924427
  H      -4.097144     -4.450355      7.712019
  H      -2.356627     -3.549926      6.714994
  H      -0.105466     -4.829538      6.593477
  H      -0.714568     -5.796840      7.948399
  H      -1.021631     -4.751781     10.178695
  H      -0.431760     -2.879563     11.702051
  H       0.506432     -0.764198     10.778643
  H       0.862696     -0.541248      8.318297
  H       0.275712     -2.418068      6.804063
  N      -4.169733     -3.025591      4.931416
  N      -4.539601     -2.003007      5.490284
  H      -4.920764     -1.288037      4.829700
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.174134073595
  N      -2.537651     -3.969943      2.640374
  C      -2.218270     -4.907459      1.563712
  C      -1.882639     -6.246029      2.205091
  N      -2.940480     -6.549087      3.209669
  C      -4.134937     -7.148367      2.559435
  C      -5.346663     -6.913393      3.438724
  N      -5.290031     -5.544732      3.952640
  Mo     -3.584332     -4.598375      4.183536
  N      -2.420149     -5.297324      5.587832
  C      -1.670068     -6.529884      5.317469
  C      -2.441011     -7.391523      4.331684
  H      -1.511845     -7.111863      6.238145
  H      -0.664250     -6.294408      4.922491
  H      -3.318163     -7.816101      4.839414
  H      -1.830002     -8.223670      3.944030
  H      -6.262404     -7.071617      2.846548
  H      -5.383595     -7.639619      4.271292
  H      -4.281583     -6.635141      1.599199
  H      -3.964726     -8.218547      2.355121
  H      -1.367006     -4.557286      0.966742
  H      -3.073465     -5.003002      0.870883
  H      -0.925617     -6.157809      2.737237
  H      -1.803663     -7.067236      1.473770
  C       0.393355     -2.822495      1.482797
  N      -0.450698     -2.615433      2.653066
  C      -1.893335     -2.627252      2.610519
  C      -2.469273     -1.780634      1.452977
  C      -3.923154     -1.465744      1.687373
  C      -4.288638     -0.417595      2.545850
  C      -5.633801     -0.157673      2.829859
  C      -6.637680     -0.944646      2.254835
  C      -6.284489     -1.972699      1.379748
  C      -4.940189     -2.229792      1.099901
  C      -7.993070     -6.961594      5.443325
  N      -7.050706     -5.871110      5.666299
  C      -6.565846     -5.051666      4.576485
  C      -7.610898     -4.808262      3.480060
  C      -8.707318     -3.823934      3.828072
  C      -9.494708     -3.302626      2.788648
  C     -10.505678     -2.377411      3.045891
  C     -10.745016     -1.950682      4.355389
  C      -9.971847     -2.464040      5.396655
  C      -8.961084     -3.395994      5.136059
  C      -3.484952     -6.388484      8.127077
  N      -3.215578     -4.975498      7.905861
  C      -2.218133     -4.630929      6.911403
  C      -0.782173     -4.827347      7.450778
  C      -0.404105     -3.728307      8.408295
  C      -0.615024     -3.857904      9.786820
  C      -0.292967     -2.814746     10.657501
  C       0.243364     -1.624233     10.160203
  C       0.456875     -1.484132      8.786702
  C       0.134512     -2.529793      7.920598
  H       0.543346     -3.878364      1.186842
  H       1.385386     -2.393192      1.684996
  H      -0.018968     -2.283432      0.619978
  H      -0.100160     -3.095228      3.479965
  H      -2.223727     -2.144518      3.543410
  H      -2.340444     -2.308024      0.496710
  H      -1.877017     -0.854211      1.405374
  H      -3.507681      0.205315      2.991553
  H      -5.897917      0.674325      3.486358
  H      -7.688699     -0.751886      2.475242
  H      -7.063583     -2.573718      0.906959
  H      -4.673398     -3.036125      0.412253
  H      -8.183456     -7.446137      6.409889
  H      -8.953852     -6.562997      5.088340
  H      -7.661311     -7.743658      4.734953
  H      -6.279795     -6.143194      6.274467
  H      -6.307238     -4.067712      4.992652
  H      -7.068164     -4.422249      2.605060
  H      -8.061870     -5.762537      3.163496
  H      -9.306552     -3.624903      1.761646
  H     -11.106839     -1.986150      2.222813
  H     -11.533285     -1.224659      4.561492
  H     -10.155531     -2.141031      6.422612
  H      -8.377505     -3.810191      5.960082
  H      -2.580590     -6.896984      8.492265
  H      -3.840414     -6.928073      7.224705
  H      -4.255257     -6.485861      8.903815
  H      -4.081310     -4.469497      7.714726
  H      -2.342683     -3.556028      6.728016
  H      -0.086159     -4.820223      6.598773
  H      -0.690356     -5.807431      7.940941
  H      -1.037352     -4.785223     10.178708
  H      -0.460394     -2.932365     11.729559
  H       0.497836     -0.810655     10.841315
  H       0.884474     -0.561695      8.389287
  H       0.307718     -2.418301      6.846142
  N      -4.147461     -3.019909      4.947656
  N      -4.513084     -1.998886      5.512557
  H      -4.903690     -1.284201      4.857802
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.174283200171
  N      -2.541357     -3.966260      2.631978
  C      -2.239139     -4.905584      1.551946
  C      -1.892691     -6.242393      2.190907
  N      -2.935811     -6.546707      3.209760
  C      -4.138672     -7.148582      2.577091
  C      -5.340296     -6.906639      3.467589
  N      -5.280607     -5.531297      3.963074
  Mo     -3.569322     -4.593028      4.186627
  N      -2.398690     -5.296068      5.582211
  C      -1.645052     -6.524605      5.304912
  C      -2.422109     -7.387907      4.325574
  H      -1.477456     -7.105107      6.224505
  H      -0.643938     -6.283561      4.901478
  H      -3.292983     -7.816966      4.840213
  H      -1.811258     -8.216858      3.930753
  H      -6.261529     -7.071423      2.885845
  H      -5.368767     -7.623411      4.308611
  H      -4.294954     -6.641808      1.615118
  H      -3.972050     -8.220645      2.379332
  H      -1.398351     -4.556813      0.939465
  H      -3.106853     -5.002619      0.875587
  H      -0.928618     -6.152576      2.709809
  H      -1.822987     -7.063872      1.458724
  C       0.369427     -2.816535      1.430898
  N      -0.456679     -2.611187      2.614229
  C      -1.899650     -2.623135      2.590863
  C      -2.493117     -1.778559      1.439963
  C      -3.943465     -1.465120      1.696875
  C      -4.296048     -0.414899      2.558468
  C      -5.636441     -0.156143      2.863723
  C      -6.648416     -0.946190      2.306905
  C      -6.307891     -1.975490      1.427502
  C      -4.968402     -2.231761      1.126540
  C      -7.966339     -6.909454      5.515536
  N      -7.027996     -5.806581      5.694614
  C      -6.555520     -5.023544      4.571669
  C      -7.610640     -4.825810      3.475338
  C      -8.706630     -3.832409      3.794486
  C      -9.502112     -3.351662      2.742417
  C     -10.514955     -2.421415      2.972551
  C     -10.748200     -1.950020      4.267512
  C      -9.966247     -2.422513      5.321578
  C      -8.952991     -3.358526      5.088239
  C      -3.470000     -6.405853      8.107239
  N      -3.200851     -4.991440      7.898684
  C      -2.200494     -4.637087      6.911508
  C      -0.766127     -4.833406      7.453939
  C      -0.400767     -3.744930      8.428724
  C      -0.634568     -3.887222      9.802355
  C      -0.324448     -2.853893     10.688455
  C       0.223348     -1.660006     10.212328
  C       0.459966     -1.506754      8.844131
  C       0.149082     -2.542749      7.961899
  H       0.510909     -3.871355      1.128272
  H       1.365712     -2.390769      1.618012
  H      -0.055373     -2.271633      0.578005
  H      -0.093861     -3.094607      3.434426
  H      -2.216349     -2.136838      3.526921
  H      -2.379592     -2.312212      0.485029
  H      -1.904318     -0.851310      1.378901
  H      -3.510103      0.210976      2.990927
  H      -5.891973      0.676325      3.522924
  H      -7.696321     -0.754295      2.543685
  H      -7.094332     -2.577981      0.969239
  H      -4.711044     -3.038706      0.436240
  H      -8.146070     -7.361804      6.499385
  H      -8.932545     -6.528931      5.155744
  H      -7.636747     -7.712655      4.830249
  H      -6.248890     -6.061945      6.299586
  H      -6.301883     -4.022911      4.948918
  H      -7.075642     -4.472023      2.581924
  H      -8.060768     -5.792582      3.198536
  H      -9.320326     -3.710309      1.726188
  H     -11.122246     -2.061579      2.139878
  H     -11.538689     -1.220885      4.452252
  H     -10.145097     -2.064769      6.336900
  H      -8.361683     -3.739672      5.922673
  H      -2.566518     -6.919462      8.467289
  H      -3.824661     -6.935309      7.199227
  H      -4.240140     -6.509968      8.882930
  H      -4.066851     -4.484368      7.712098
  H      -2.328036     -3.561358      6.736434
  H      -0.066480     -4.809857      6.605589
  H      -0.669783     -5.819060      7.932475
  H      -1.066870     -4.816827     10.177867
  H      -0.510035     -2.981366     11.756406
  H       0.469220     -0.854032     10.905558
  H       0.895542     -0.581117      8.463612
  H       0.340427     -2.420109      6.891839
  N      -4.125244     -3.017533      4.959420
  N      -4.486622     -1.999695      5.532423
  H      -4.877847     -1.283324      4.879240
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.174429266123
  N      -2.547469     -3.963989      2.627436
  C      -2.258387     -4.904873      1.545144
  C      -1.900696     -6.239496      2.182293
  N      -2.931580     -6.547762      3.211411
  C      -4.140736     -7.151614      2.591674
  C      -5.334827     -6.903961      3.489895
  N      -5.274435     -5.522995      3.968760
  Mo     -3.558761     -4.591992      4.190420
  N      -2.381250     -5.298990      5.578284
  C      -1.625124     -6.524410      5.296065
  C      -2.407102     -7.388710      4.321684
  H      -1.450604     -7.103620      6.215045
  H      -0.627914     -6.279435      4.885508
  H      -3.273694     -7.821505      4.840149
  H      -1.795825     -8.214960      3.921668
  H      -6.258772     -7.074899      2.914457
  H      -5.356995     -7.612145      4.337979
  H      -4.303009     -6.649669      1.628599
  H      -3.978239     -8.225467      2.399510
  H      -1.427881     -4.556181      0.919048
  H      -3.136158     -5.006163      0.883198
  H      -0.931901     -6.146442      2.691384
  H      -1.835325     -7.060158      1.448439
  C       0.340228     -2.801135      1.388501
  N      -0.469695     -2.602446      2.583594
  C      -1.912819     -2.619229      2.578625
  C      -2.525720     -1.774915      1.437538
  C      -3.972005     -1.465059      1.723011
  C      -4.309483     -0.411490      2.586794
  C      -5.643357     -0.160020      2.924822
  C      -6.663957     -0.960227      2.398750
  C      -6.338884     -1.991974      1.515482
  C      -5.005665     -2.241507      1.181979
  C      -7.943504     -6.859875      5.580986
  N      -7.010373     -5.745955      5.715226
  C      -6.549465     -5.001595      4.559867
  C      -7.613877     -4.848501      3.464051
  C      -8.705530     -3.840553      3.747259
  C      -9.506724     -3.404918      2.680625
  C     -10.515263     -2.461714      2.874911
  C     -10.739971     -1.933275      4.148226
  C      -9.951922     -2.360942      5.217007
  C      -8.941870     -3.308058      5.019793
  C      -3.448527     -6.418753      8.096016
  N      -3.180707     -5.003354      7.896273
  C      -2.181995     -4.643026      6.909854
  C      -0.746513     -4.838314      7.449148
  C      -0.391078     -3.759351      8.438135
  C      -0.642547     -3.914667      9.806872
  C      -0.342361     -2.891554     10.706812
  C       0.213279     -1.694154     10.249829
  C       0.468452     -1.527060      8.886915
  C       0.167368     -2.553211      7.990092
  H       0.474082     -3.853651      1.074231
  H       1.340778     -2.380607      1.563876
  H      -0.095766     -2.246180      0.548270
  H      -0.095577     -3.091248      3.396401
  H      -2.217391     -2.133665      3.519261
  H      -2.430283     -2.311566      0.482019
  H      -1.942218     -0.845770      1.363433
  H      -3.518049      0.222987      2.996507
  H      -5.889308      0.673675      3.585878
  H      -7.706679     -0.773599      2.661377
  H      -7.133698     -2.601389      1.081994
  H      -4.760108     -3.050701      0.490297
  H      -8.112689     -7.278153      6.582127
  H      -8.915629     -6.498378      5.215874
  H      -7.614641     -7.684531      4.920513
  H      -6.224585     -5.982611      6.320204
  H      -6.300048     -3.986213      4.898226
  H      -7.083004     -4.532259      2.553726
  H      -8.065551     -5.825203      3.228889
  H      -9.334232     -3.810152      1.680639
  H     -11.125893     -2.136001      2.031030
  H     -11.528062     -1.194911      4.304181
  H     -10.123617     -1.959472      6.216616
  H      -8.344031     -3.651017      5.865931
  H      -2.543550     -6.936876      8.444542
  H      -3.807072     -6.938341      7.184861
  H      -4.212709     -6.529335      8.877431
  H      -4.047647     -4.494302      7.719560
  H      -2.312963     -3.567685      6.740652
  H      -0.046306     -4.800075      6.602249
  H      -0.642889     -5.827797      7.916734
  H      -1.082487     -4.846802     10.167373
  H      -0.541530     -3.029549     11.770727
  H       0.452154     -0.895994     10.953666
  H       0.908825     -0.597656      8.522268
  H       0.374218     -2.419258      6.924516
  N      -4.111061     -3.020412      4.972964
  N      -4.469713     -2.005638      5.554342
  H      -4.841685     -1.278274      4.899068
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.174543096195
  N      -2.554775     -3.959621      2.618629
  C      -2.278733     -4.902798      1.535214
  C      -1.909373     -6.235344      2.170343
  N      -2.926883     -6.546571      3.211931
  C      -4.142080     -7.156675      2.608606
  C      -5.326692     -6.904247      3.518752
  N      -5.267492     -5.516489      3.978038
  Mo     -3.550111     -4.588358      4.192056
  N      -2.361772     -5.295031      5.572255
  C      -1.600030     -6.515311      5.283245
  C      -2.386311     -7.384190      4.316955
  H      -1.413960     -7.093993      6.200168
  H      -0.608416     -6.264069      4.863270
  H      -3.245680     -7.822014      4.843277
  H      -1.773803     -8.207086      3.911779
  H      -6.255779     -7.087774      2.955621
  H      -5.334068     -7.601589      4.375996
  H      -4.316069     -6.661341      1.644043
  H      -3.981236     -8.231798      2.421940
  H      -1.458188     -4.554009      0.895893
  H      -3.165150     -5.009363      0.885637
  H      -0.934979     -6.138589      2.668085
  H      -1.848981     -7.055920      1.435876
  C       0.313038     -2.789732      1.339458
  N      -0.481594     -2.594578      2.544967
  C      -1.925017     -2.614006      2.559572
  C      -2.550796     -1.772250      1.424256
  C      -3.995682     -1.465358      1.722774
  C      -4.328092     -0.413223      2.590246
  C      -5.659121     -0.167261      2.942235
  C      -6.682126     -0.971246      2.426913
  C      -6.362556     -2.000227      1.538623
  C      -5.032001     -2.244635      1.191559
  C      -7.917592     -6.814694      5.645175
  N      -6.991787     -5.690384      5.739483
  C      -6.542458     -4.983034      4.555422
  C      -7.617340     -4.871302      3.465335
  C      -8.701185     -3.849381      3.723607
  C      -9.510076     -3.445904      2.650243
  C     -10.507876     -2.487199      2.820716
  C     -10.716222     -1.911735      4.076454
  C      -9.921434     -2.308938      5.152200
  C      -8.921325     -3.270240      4.978884
  C      -3.436054     -6.433622      8.078267
  N      -3.167207     -5.016269      7.889419
  C      -2.167474     -4.645794      6.908411
  C      -0.733769     -4.841381      7.452156
  C      -0.390229     -3.775046      8.460011
  C      -0.656708     -3.950363      9.823576
  C      -0.369897     -2.939052     10.741606
  C       0.186757     -1.733713     10.307623
  C       0.457687     -1.546725      8.950207
  C       0.170423     -2.561357      8.035351
  H       0.442023     -3.840909      1.019789
  H       1.316271     -2.372399      1.504318
  H      -0.132965     -2.231687      0.506831
  H      -0.097153     -3.085810      3.351197
  H      -2.218944     -2.129663      3.504007
  H      -2.464111     -2.307606      0.467266
  H      -1.970708     -0.841302      1.342852
  H      -3.535101      0.224339      2.991663
  H      -5.901925      0.664952      3.606215
  H      -7.722462     -0.790168      2.701971
  H      -7.160053     -2.611716      1.113420
  H      -4.791319     -3.052851      0.497048
  H      -8.075973     -7.203006      6.659912
  H      -8.894710     -6.471878      5.276256
  H      -7.586587     -7.656843      5.008035
  H      -6.199090     -5.909303      6.341473
  H      -6.295981     -3.955816      4.857675
  H      -7.094514     -4.589329      2.539075
  H      -8.073480     -5.854571      3.269473
  H      -9.351635     -3.888549      1.663515
  H     -11.123182     -2.185290      1.971537
  H     -11.496280     -1.161399      4.212971
  H     -10.080431     -1.872093      6.139030
  H      -8.317608     -3.588066      5.831293
  H      -2.529965     -6.953569      8.420816
  H      -3.796467     -6.946213      7.164044
  H      -4.198123     -6.550070      8.859825
  H      -4.033737     -4.505089      7.719273
  H      -2.300636     -3.569023      6.746321
  H      -0.029495     -4.786368      6.609240
  H      -0.627490     -5.837604      7.906150
  H      -1.098302     -4.888630     10.165778
  H      -0.580313     -3.092698     11.801346
  H       0.414853     -0.944320     11.025373
  H       0.898626     -0.610451      8.604126
  H       0.390500     -2.412069      6.974610
  N      -4.097611     -3.018894      4.981017
  N      -4.452026     -2.005956      5.568986
  H      -4.807411     -1.272139      4.911412
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.174634422196
  N      -2.561304     -3.953702      2.616532
  C      -2.280009     -4.896837      1.535036
  C      -1.908419     -6.228611      2.170015
  N      -2.926410     -6.546092      3.208653
  C      -4.141408     -7.155888      2.603642
  C      -5.325657     -6.905504      3.515899
  N      -5.269835     -5.517681      3.972951
  Mo     -3.554984     -4.587828      4.189575
  N      -2.358195     -5.295016      5.564953
  C      -1.597355     -6.515432      5.277100
  C      -2.384193     -7.384444      4.312017
  H      -1.411203     -7.094918      6.193585
  H      -0.605819     -6.265922      4.856071
  H      -3.243576     -7.822969      4.837697
  H      -1.770692     -8.207026      3.907509
  H      -6.254250     -7.093924      2.953788
  H      -5.326829     -7.601923      4.373550
  H      -4.314965     -6.657972      1.640470
  H      -3.982792     -8.230841      2.414276
  H      -1.459333     -4.545980      0.896851
  H      -3.163394     -5.009062      0.881978
  H      -0.936105     -6.128491      2.671087
  H      -1.840604     -7.046634      1.433307
  C       0.306269     -2.766985      1.347489
  N      -0.493740     -2.584239      2.550897
  C      -1.938776     -2.607106      2.559019
  C      -2.556838     -1.767484      1.420125
  C      -4.010043     -1.475400      1.699889
  C      -4.366725     -0.429581      2.565849
  C      -5.704737     -0.201833      2.901505
  C      -6.710465     -1.017791      2.372005
  C      -6.367180     -2.040158      1.485111
  C      -5.029388     -2.266255      1.154471
  C      -7.894420     -6.802185      5.683629
  N      -6.978573     -5.668322      5.751585
  C      -6.542828     -4.980690      4.550965
  C      -7.632065     -4.884839      3.473909
  C      -8.701396     -3.847735      3.731051
  C      -9.526657     -3.458344      2.664605
  C     -10.503422     -2.478280      2.832028
  C     -10.677651     -1.867589      4.077131
  C      -9.868824     -2.253425      5.146744
  C      -8.888754     -3.234613      4.976661
  C      -3.433253     -6.422735      8.076177
  N      -3.157042     -5.006783      7.883893
  C      -2.160455     -4.640986      6.898452
  C      -0.726775     -4.839059      7.441616
  C      -0.390199     -3.785627      8.466796
  C      -0.650334     -3.987788      9.827741
  C      -0.371729     -2.989029     10.762826
  C       0.168592     -1.769829     10.347248
  C       0.433695     -1.556155      8.992562
  C       0.156215     -2.558766      8.061320
  H       0.423547     -3.813188      1.006909
  H       1.314882     -2.370699      1.530175
  H      -0.124905     -2.186380      0.522578
  H      -0.115901     -3.088447      3.352706
  H      -2.239594     -2.127502      3.503297
  H      -2.453875     -2.293801      0.459577
  H      -1.984647     -0.829938      1.349591
  H      -3.587000      0.217709      2.977152
  H      -5.967350      0.625647      3.564182
  H      -7.755618     -0.852038      2.636849
  H      -7.151631     -2.660871      1.049214
  H      -4.770948     -3.070355      0.461189
  H      -8.039448     -7.174345      6.706279
  H      -8.877678     -6.475989      5.317036
  H      -7.559319     -7.652106      5.058592
  H      -6.182641     -5.869406      6.354588
  H      -6.294088     -3.948968      4.835546
  H      -7.119025     -4.621898      2.535991
  H      -8.097009     -5.868114      3.299513
  H      -9.395985     -3.928319      1.685674
  H     -11.129345     -2.185456      1.987592
  H     -11.441322     -1.100178      4.209506
  H     -10.000916     -1.790990      6.126251
  H      -8.273463     -3.540731      5.825261
  H      -2.524968     -6.946060      8.407712
  H      -3.806530     -6.933770      7.166129
  H      -4.185439     -6.535156      8.867549
  H      -4.019897     -4.487128      7.725758
  H      -2.290416     -3.563825      6.733709
  H      -0.021502     -4.769519      6.599690
  H      -0.617589     -5.841726      7.881775
  H      -1.079707     -4.937008     10.155144
  H      -0.575868     -3.163826     11.820470
  H       0.389291     -0.989375     11.077406
  H       0.861399     -0.607964      8.661836
  H       0.373489     -2.388971      7.003214
  N      -4.101779     -3.021937      4.984968
  N      -4.448760     -2.010852      5.582700
  H      -4.765403     -1.259091      4.924350
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.174713683979
  N      -2.567099     -3.948662      2.615929
  C      -2.301505     -4.893449      1.532027
  C      -1.922878     -6.225040      2.162921
  N      -2.929719     -6.541219      3.213385
  C      -4.147900     -7.157059      2.622546
  C      -5.323009     -6.903326      3.545859
  N      -5.266520     -5.510525      3.988647
  Mo     -3.550997     -4.580102      4.197495
  N      -2.346026     -5.288937      5.565371
  C      -1.581085     -6.504756      5.268918
  C      -2.371971     -7.377585      4.310796
  H      -1.382658     -7.084647      6.182581
  H      -0.594715     -6.249849      4.839074
  H      -3.223048     -7.819860      4.846936
  H      -1.759490     -8.197331      3.899361
  H      -6.257850     -7.101855      2.998265
  H      -5.309156     -7.592181      4.409778
  H      -4.334167     -6.664307      1.658878
  H      -3.987204     -8.231978      2.436037
  H      -1.488668     -4.544490      0.882851
  H      -3.193193     -5.005148      0.889749
  H      -0.945104     -6.123711      2.653155
  H      -1.863061     -7.044362      1.427310
  C       0.282549     -2.764320      1.303558
  N      -0.500536     -2.580863      2.517923
  C      -1.945699     -2.602840      2.545931
  C      -2.577933     -1.764694      1.414316
  C      -4.026748     -1.469897      1.710159
  C      -4.373695     -0.422105      2.577595
  C      -5.708444     -0.191340      2.925284
  C      -6.719992     -1.006589      2.407110
  C      -6.386501     -2.030963      1.519540
  C      -5.052509     -2.259818      1.176646
  C      -7.878573     -6.767800      5.734467
  N      -6.973846     -5.623593      5.772106
  C      -6.543295     -4.965519      4.552459
  C      -7.633011     -4.906853      3.473578
  C      -8.702770     -3.861112      3.698974
  C      -9.529310     -3.504150      2.621813
  C     -10.504463     -2.517682      2.760371
  C     -10.675007     -1.866706      3.986124
  C      -9.866474     -2.220991      5.066588
  C      -8.888861     -3.210200      4.925582
  C      -3.412652     -6.436790      8.070257
  N      -3.143507     -5.018985      7.886783
  C      -2.149598     -4.643019      6.901930
  C      -0.713823     -4.838720      7.442222
  C      -0.381806     -3.798079      8.481100
  C      -0.640976     -4.022725      9.838844
  C      -0.366666     -3.037238     10.789104
  C       0.168311     -1.809396     10.391702
  C       0.431841     -1.574069      9.040426
  C       0.158386     -2.563312      8.094210
  H       0.399704     -3.811785      0.965249
  H       1.292377     -2.362928      1.471623
  H      -0.161054     -2.189537      0.480935
  H      -0.111615     -3.082253      3.315443
  H      -2.234113     -2.121835      3.493299
  H      -2.486989     -2.289365      0.451978
  H      -2.003493     -0.828815      1.337695
  H      -3.588210      0.224680      2.978385
  H      -5.962559      0.638501      3.588491
  H      -7.762449     -0.839801      2.681510
  H      -7.175614     -2.651326      1.091813
  H      -4.801852     -3.065354      0.481967
  H      -8.017552     -7.117716      6.765723
  H      -8.865457     -6.460040      5.362471
  H      -7.535309     -7.628752      5.129635
  H      -6.170817     -5.805172      6.372633
  H      -6.302222     -3.924828      4.808845
  H      -7.122730     -4.676113      2.525992
  H      -8.099798     -5.894698      3.333941
  H      -9.399310     -4.003833      1.657690
  H     -11.131525     -2.250896      1.908037
  H     -11.436255     -1.092879      4.095816
  H      -9.996527     -1.726863      6.031274
  H      -8.274334     -3.491537      5.782746
  H      -2.499757     -6.957514      8.393668
  H      -3.788661     -6.944076      7.158789
  H      -4.160782     -6.558673      8.864503
  H      -4.007210     -4.498626      7.736428
  H      -2.283080     -3.565593      6.742864
  H      -0.010506     -4.755342      6.599799
  H      -0.598540     -5.846020      7.868781
  H      -1.064743     -4.979143     10.151582
  H      -0.569927     -3.229544     11.843806
  H       0.385324     -1.039101     11.133414
  H       0.856961     -0.619736      8.724249
  H       0.373926     -2.377266      7.038422
  N      -4.093141     -3.012776      4.994990
  N      -4.437737     -2.002739      5.595833
  H      -4.723578     -1.234839      4.942607
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.174903213899
  N      -2.563029     -3.942955      2.615945
  C      -2.301768     -4.886999      1.530537
  C      -1.927019     -6.221250      2.158463
  N      -2.934352     -6.536619      3.209247
  C      -4.154400     -7.149153      2.619165
  C      -5.327892     -6.893510      3.544986
  N      -5.268146     -5.500224      3.986623
  Mo     -3.551706     -4.574217      4.195786
  N      -2.346628     -5.287820      5.561743
  C      -1.584052     -6.504501      5.263981
  C      -2.376586     -7.375196      4.305049
  H      -1.385985     -7.086222      6.176606
  H      -0.596976     -6.251372      4.834376
  H      -3.227565     -7.816444      4.842227
  H      -1.766069     -8.195637      3.892215
  H      -6.264519     -7.091861      3.000504
  H      -5.311505     -7.582497      4.408959
  H      -4.341153     -6.654124      1.656574
  H      -3.995993     -8.223966      2.430328
  H      -1.488428     -4.539769      0.880803
  H      -3.194242     -4.995170      0.888406
  H      -0.948759     -6.123337      2.648580
  H      -1.869607     -7.039492      1.421533
  C       0.273409     -2.743142      1.282861
  N      -0.502554     -2.567360      2.502810
  C      -1.948150     -2.594226      2.540677
  C      -2.593678     -1.758067      1.415972
  C      -4.044072     -1.481904      1.720860
  C      -4.401403     -0.435637      2.586121
  C      -5.736995     -0.225469      2.944129
  C      -6.738360     -1.061754      2.441151
  C      -6.395194     -2.084894      1.556062
  C      -5.060846     -2.291665      1.200996
  C      -7.835439     -6.745293      5.780305
  N      -6.965878     -5.573426      5.784191
  C      -6.544440     -4.945743      4.545722
  C      -7.640511     -4.916977      3.472638
  C      -8.703545     -3.859855      3.676832
  C      -9.538358     -3.529186      2.597329
  C     -10.503243     -2.530187      2.715750
  C     -10.654253     -1.839259      3.922647
  C      -9.838972     -2.168461      5.005954
  C      -8.872567     -3.171471      4.885362
  C      -3.410793     -6.432492      8.074056
  N      -3.142179     -5.015262      7.883517
  C      -2.148371     -4.641695      6.897728
  C      -0.711584     -4.839059      7.435709
  C      -0.379134     -3.811285      8.486703
  C      -0.624745     -4.058632      9.843213
  C      -0.350057     -3.085391     10.806217
  C       0.171386     -1.847314     10.422806
  C       0.420871     -1.589588      9.072756
  C       0.147438     -2.566798      8.114042
  H       0.384088     -3.787999      0.934108
  H       1.286190     -2.348982      1.451442
  H      -0.170009     -2.158768      0.466665
  H      -0.110007     -3.074742      3.294493
  H      -2.231162     -2.115940      3.491106
  H      -2.502299     -2.276869      0.450527
  H      -2.029023     -0.815968      1.340829
  H      -3.623285      0.226495      2.975462
  H      -5.998970      0.603067      3.605905
  H      -7.780740     -0.912930      2.726214
  H      -7.176491     -2.722799      1.140500
  H      -4.802728     -3.096973      0.508781
  H      -7.974537     -7.062671      6.822103
  H      -8.827206     -6.481603      5.387811
  H      -7.459088     -7.616371      5.210848
  H      -6.165557     -5.702076      6.402316
  H      -6.307094     -3.897942      4.775385
  H      -7.137250     -4.716477      2.514469
  H      -8.112704     -5.906409      3.366159
  H      -9.421519     -4.058623      1.647464
  H     -11.137180     -2.284582      1.861893
  H     -11.406177     -1.054305      4.016165
  H      -9.954272     -1.643092      5.956144
  H      -8.253066     -3.432641      5.745491
  H      -2.496749     -6.950650      8.399340
  H      -3.788160     -6.945460      7.165764
  H      -4.157460     -6.551241      8.869914
  H      -4.004722     -4.492539      7.733843
  H      -2.280004     -3.563815      6.737531
  H      -0.010160     -4.744476      6.592978
  H      -0.593375     -5.851246      7.849532
  H      -1.037432     -5.023220     10.145220
  H      -0.542702     -3.295416     11.859715
  H       0.388164     -1.086338     11.174328
  H       0.835502     -0.627183      8.767172
  H       0.351695     -2.363194      7.059101
  N      -4.089528     -3.006144      4.995007
  N      -4.430624     -1.996669      5.599091
  H      -4.707550     -1.224263      4.948931
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.174948136774
  N      -2.545899     -3.936275      2.617015
  C      -2.289097     -4.876627      1.527095
  C      -1.933132     -6.219241      2.148786
  N      -2.949367     -6.529750      3.192882
  C      -4.172219     -7.127921      2.595600
  C      -5.345490     -6.871320      3.521703
  N      -5.277205     -5.480469      3.971455
  Mo     -3.557004     -4.567133      4.184677
  N      -2.366338     -5.295626      5.554386
  C      -1.612770     -6.517447      5.257987
  C      -2.406086     -7.377226      4.288844
  H      -1.426649     -7.104014      6.170087
  H      -0.619451     -6.271472      4.837679
  H      -3.264010     -7.812767      4.819435
  H      -1.800775     -8.201407      3.876023
  H      -6.283629     -7.059824      2.976330
  H      -5.334046     -7.566841      4.380683
  H      -4.352571     -6.623175      1.636669
  H      -4.019889     -8.202342      2.398856
  H      -1.467866     -4.535037      0.884225
  H      -3.179316     -4.969469      0.879551
  H      -0.956383     -6.135424      2.644458
  H      -1.882315     -7.034403      1.407833
  C       0.298873     -2.735508      1.290679
  N      -0.481733     -2.564745      2.508236
  C      -1.927525     -2.585578      2.540463
  C      -2.566022     -1.743996      1.414259
  C      -4.012882     -1.452751      1.715353
  C      -4.364016     -0.381684      2.552531
  C      -5.699359     -0.149151      2.899312
  C      -6.706276     -0.988014      2.413747
  C      -6.368931     -2.035389      1.554306
  C      -5.035248     -2.264333      1.209724
  C      -7.714919     -6.721668      5.894137
  N      -6.932674     -5.491996      5.817682
  C      -6.548759     -4.918222      4.543326
  C      -7.670482     -4.955643      3.497490
  C      -8.745165     -3.906438      3.679314
  C      -9.612928     -3.640333      2.608058
  C     -10.588763     -2.649402      2.703528
  C     -10.714723     -1.901647      3.878581
  C      -9.867474     -2.167276      4.954742
  C      -8.891742     -3.164391      4.857442
  C      -3.432358     -6.426930      8.082375
  N      -3.164593     -5.011973      7.873644
  C      -2.165525     -4.648289      6.889745
  C      -0.728026     -4.850929      7.423955
  C      -0.388197     -3.838834      8.485380
  C      -0.608027     -4.110352      9.841848
  C      -0.324969     -3.151486     10.815996
  C       0.179740     -1.902982     10.445307
  C       0.402521     -1.620640      9.095237
  C       0.120343     -2.583688      8.124926
  H       0.393571     -3.776400      0.925965
  H       1.316846     -2.360803      1.472266
  H      -0.128328     -2.129954      0.481074
  H      -0.098549     -3.085430      3.295461
  H      -2.208095     -2.103107      3.490126
  H      -2.477003     -2.267984      0.451153
  H      -1.992947     -0.807829      1.338462
  H      -3.581546      0.284115      2.925989
  H      -5.955319      0.696980      3.540353
  H      -7.748455     -0.821519      2.691341
  H      -7.153482     -2.675266      1.149757
  H      -4.781972     -3.085411      0.535088
  H      -7.849594     -6.970834      6.955527
  H      -8.717060     -6.561447      5.470651
  H      -7.267086     -7.602762      5.396924
  H      -6.143774     -5.491964      6.465268
  H      -6.326244     -3.857478      4.722541
  H      -7.196899     -4.796888      2.516900
  H      -8.131066     -5.955122      3.453947
  H      -9.512680     -4.213074      1.682499
  H     -11.250020     -2.455827      1.856734
  H     -11.473272     -1.121204      3.954544
  H      -9.963720     -1.596257      5.879911
  H      -8.248135     -3.376476      5.713549
  H      -2.521787     -6.940177      8.425375
  H      -3.800405     -6.954270      7.178255
  H      -4.186486     -6.535444      8.872829
  H      -4.025990     -4.489010      7.711937
  H      -2.292018     -3.570307      6.726623
  H      -0.030189     -4.746811      6.580586
  H      -0.608130     -5.867691      7.823641
  H      -1.007782     -5.083079     10.135282
  H      -0.498539     -3.380457     11.869102
  H       0.403145     -1.153692     11.206111
  H       0.802772     -0.650005      8.797890
  H       0.302052     -2.359825      7.069693
  N      -4.086653     -2.997995      4.987610
  N      -4.426802     -1.990129      5.594466
  H      -4.698797     -1.214562      4.948483
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.175209552042
  N      -2.545394     -3.940490      2.627047
  C      -2.287463     -4.878704      1.535466
  C      -1.930701     -6.221891      2.155102
  N      -2.946652     -6.532579      3.199870
  C      -4.168272     -7.132320      2.602341
  C      -5.341141     -6.882179      3.530822
  N      -5.274659     -5.492896      3.987434
  Mo     -3.557722     -4.573549      4.194656
  N      -2.364723     -5.298872      5.563904
  C      -1.608023     -6.518080      5.263862
  C      -2.400309     -7.379340      4.295194
  H      -1.418277     -7.105944      6.174411
  H      -0.616019     -6.268616      4.842561
  H      -3.255687     -7.817006      4.828321
  H      -1.794172     -8.201948      3.880604
  H      -6.279933     -7.071699      2.987292
  H      -5.325359     -7.581662      4.386298
  H      -4.352939     -6.625065      1.645230
  H      -4.011906     -8.205262      2.401202
  H      -1.465522     -4.535462      0.894372
  H      -3.176806     -4.970511      0.885964
  H      -0.953294     -6.138823      2.649795
  H      -1.881651     -7.037098      1.414394
  C       0.279562     -2.717057      1.277398
  N      -0.493408     -2.551566      2.501055
  C      -1.938510     -2.584934      2.544175
  C      -2.591231     -1.751811      1.419720
  C      -4.041075     -1.477876      1.721266
  C      -4.404643     -0.414092      2.561877
  C      -5.743371     -0.194711      2.904642
  C      -6.741847     -1.038372      2.409387
  C      -6.392128     -2.080250      1.548754
  C      -5.055071     -2.297193      1.210068
  C      -7.753614     -6.729442      5.867964
  N      -6.965372     -5.503782      5.811765
  C      -6.550507     -4.924620      4.552662
  C      -7.655738     -4.933509      3.489494
  C      -8.722658     -3.874196      3.667877
  C      -9.553520     -3.568290      2.577912
  C     -10.521918     -2.569715      2.670941
  C     -10.677380     -1.854517      3.862716
  C      -9.866870     -2.158748      4.956560
  C      -8.897962     -3.163152      4.861047
  C      -3.402312     -6.441410      8.103235
  N      -3.150566     -5.024336      7.889189
  C      -2.160941     -4.652460      6.899274
  C      -0.719655     -4.846016      7.424953
  C      -0.378411     -3.833120      8.485115
  C      -0.576692     -4.111365      9.843690
  C      -0.291866     -3.151861     10.817165
  C       0.193178     -1.896129     10.443836
  C       0.393841     -1.607416      9.091593
  C       0.109455     -2.570800      8.122144
  H       0.383737     -3.757809      0.915361
  H       1.293813     -2.328887      1.450482
  H      -0.160410     -2.119886      0.468236
  H      -0.099628     -3.067176      3.286158
  H      -2.218160     -2.103688      3.494627
  H      -2.495426     -2.272967      0.455910
  H      -2.028349     -0.809266      1.345282
  H      -3.628592      0.255497      2.942018
  H      -6.007772      0.647194      3.547924
  H      -7.786813     -0.880312      2.680934
  H      -7.169437     -2.724416      1.135953
  H      -4.792369     -3.113056      0.532576
  H      -7.914642     -6.980860      6.924617
  H      -8.744117     -6.563113      5.421843
  H      -7.298562     -7.610974      5.379880
  H      -6.195609     -5.500949      6.479843
  H      -6.316822     -3.869878      4.748852
  H      -7.165931     -4.767821      2.518472
  H      -8.128526     -5.926336      3.426213
  H      -9.428714     -4.115015      1.639516
  H     -11.154655     -2.346125      1.809949
  H     -11.430291     -1.068352      3.938047
  H      -9.987025     -1.612611      5.894095
  H      -8.286957     -3.408472      5.731456
  H      -2.485643     -6.941857      8.448603
  H      -3.766508     -6.977891      7.202976
  H      -4.155359     -6.554930      8.893645
  H      -4.017709     -4.511633      7.727866
  H      -2.294955     -3.574847      6.737731
  H      -0.028672     -4.736204      6.576097
  H      -0.591082     -5.863390      7.821898
  H      -0.960339     -5.089886     10.139406
  H      -0.448705     -3.385923     11.871799
  H       0.417899     -1.146693     11.204465
  H       0.779792     -0.631693      8.791331
  H       0.273233     -2.342147      7.065011
  N      -4.090555     -3.003722      4.994334
  N      -4.435622     -1.995673      5.597808
  H      -4.678452     -1.210372      4.952664
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.175258474817
  N      -2.546678     -3.939682      2.636240
  C      -2.290954     -4.875878      1.542331
  C      -1.934117     -6.220345      2.158330
  N      -2.947457     -6.534115      3.203797
  C      -4.171817     -7.130263      2.607372
  C      -5.341333     -6.882929      3.540363
  N      -5.275457     -5.493735      3.996121
  Mo     -3.557350     -4.577633      4.203158
  N      -2.364263     -5.308417      5.569288
  C      -1.606252     -6.525663      5.265184
  C      -2.399827     -7.384230      4.295646
  H      -1.415319     -7.115665      6.174067
  H      -0.615515     -6.273628      4.842747
  H      -3.254622     -7.824276      4.827540
  H      -1.793158     -8.205068      3.878086
  H      -6.280833     -7.073819      2.998615
  H      -5.320850     -7.583067      4.394716
  H      -4.358466     -6.619221      1.652960
  H      -4.018476     -8.203029      2.402522
  H      -1.469831     -4.532362      0.900625
  H      -3.181024     -4.966974      0.893758
  H      -0.955854     -6.140173      2.651488
  H      -1.887169     -7.032830      1.414386
  C       0.257867     -2.684688      1.269320
  N      -0.507950     -2.534528      2.499757
  C      -1.952905     -2.580389      2.551062
  C      -2.616548     -1.749690      1.432028
  C      -4.070912     -1.500416      1.734650
  C      -4.450464     -0.458855      2.595841
  C      -5.792614     -0.265992      2.940820
  C      -6.778986     -1.112267      2.424889
  C      -6.413264     -2.131250      1.543676
  C      -5.072646     -2.324224      1.205687
  C      -7.743587     -6.714315      5.883447
  N      -6.974401     -5.479068      5.811838
  C      -6.553591     -4.916556      4.550754
  C      -7.660541     -4.929817      3.488314
  C      -8.711873     -3.851979      3.646712
  C      -9.530013     -3.547622      2.547049
  C     -10.483729     -2.533167      2.619191
  C     -10.637896     -1.800387      3.799830
  C      -9.838710     -2.101652      4.902982
  C      -8.883930     -3.120754      4.828248
  C      -3.375746     -6.453249      8.117372
  N      -3.131376     -5.035838      7.900956
  C      -2.152438     -4.659603      6.903066
  C      -0.706735     -4.846297      7.416527
  C      -0.368657     -3.836790      8.481818
  C      -0.553913     -4.126606      9.839472
  C      -0.271396     -3.171565     10.817715
  C       0.198149     -1.908245     10.450043
  C       0.386196     -1.607468      9.098907
  C       0.104235     -2.566489      8.124459
  H       0.360393     -3.720148      0.891976
  H       1.272986     -2.298673      1.440801
  H      -0.187790     -2.076236      0.472022
  H      -0.105947     -3.056614      3.277276
  H      -2.231970     -2.103790      3.503848
  H      -2.511958     -2.262454      0.464465
  H      -2.069185     -0.797427      1.365160
  H      -3.684712      0.213586      2.992584
  H      -6.070393      0.557739      3.601834
  H      -7.826651     -0.973952      2.696497
  H      -7.181666     -2.776190      1.115341
  H      -4.797542     -3.123455      0.513270
  H      -7.912857     -6.946790      6.942940
  H      -8.731363     -6.572926      5.423403
  H      -7.269312     -7.597849      5.417798
  H      -6.216789     -5.451021      6.491826
  H      -6.313353     -3.862176      4.737431
  H      -7.169002     -4.788314      2.514092
  H      -8.146229     -5.917503      3.442068
  H      -9.407977     -4.109535      1.617039
  H     -11.105666     -2.310676      1.750405
  H     -11.379975     -1.002551      3.858609
  H      -9.957083     -1.541576      5.832365
  H      -8.280389     -3.361351      5.704932
  H      -2.454581     -6.950218      8.454596
  H      -3.745272     -6.989813      7.220370
  H      -4.121782     -6.568844      8.914661
  H      -4.002354     -4.527644      7.749019
  H      -2.292579     -3.582999      6.743425
  H      -0.023076     -4.724293      6.562879
  H      -0.565932     -5.865123      7.805918
  H      -0.926080     -5.111015     10.130883
  H      -0.417495     -3.414745     11.871529
  H       0.421530     -1.162326     11.214328
  H       0.759686     -0.625395      8.803359
  H       0.259545     -2.328276      7.068388
  N      -4.088763     -3.010898      5.008013
  N      -4.435308     -2.004711      5.615535
  H      -4.639897     -1.205931      4.970840
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.175371824764
  N      -2.539874     -3.940012      2.640430
  C      -2.285358     -4.875744      1.545652
  C      -1.936251     -6.222607      2.160352
  N      -2.952497     -6.533773      3.203392
  C      -4.178327     -7.124328      2.604295
  C      -5.347206     -6.876026      3.537420
  N      -5.279337     -5.487114      3.993693
  Mo     -3.558405     -4.576855      4.203215
  N      -2.373118     -5.314140      5.572060
  C      -1.616639     -6.532353      5.267741
  C      -2.410298     -7.387248      4.295274
  H      -1.429134     -7.123886      6.176351
  H      -0.624723     -6.281300      4.847589
  H      -3.267601     -7.826059      4.823985
  H      -1.804526     -8.208903      3.877920
  H      -6.286729     -7.065073      2.994983
  H      -5.327794     -7.577147      4.390859
  H      -4.362523     -6.610206      1.651143
  H      -4.028573     -8.197292      2.397299
  H      -1.460474     -4.535246      0.907088
  H      -3.173774     -4.961661      0.894203
  H      -0.958473     -6.148392      2.655303
  H      -1.892203     -7.033914      1.414849
  C       0.268070     -2.688589      1.275359
  N      -0.498661     -2.539201      2.505453
  C      -1.943912     -2.582089      2.554840
  C      -2.602292     -1.751171      1.433031
  C      -4.054047     -1.489118      1.735876
  C      -4.423402     -0.438606      2.590544
  C      -5.763455     -0.230475      2.933972
  C      -6.757779     -1.071326      2.424526
  C      -6.401726     -2.101476      1.552131
  C      -5.063302     -2.308476      1.213960
  C      -7.723208     -6.709843      5.895087
  N      -6.977452     -5.461939      5.809374
  C      -6.559182     -4.907513      4.545537
  C      -7.668681     -4.932136      3.485228
  C      -8.729156     -3.863394      3.642369
  C      -9.549214     -3.567784      2.541981
  C     -10.515849     -2.565516      2.613554
  C     -10.681535     -1.836753      3.794858
  C      -9.879950     -2.129188      4.898715
  C      -8.912210     -3.135787      4.824489
  C      -3.372164     -6.456747      8.127219
  N      -3.129647     -5.039465      7.907286
  C      -2.155759     -4.663626      6.904611
  C      -0.707655     -4.849160      7.410888
  C      -0.366546     -3.839565      8.475444
  C      -0.543834     -4.130663      9.833782
  C      -0.258531     -3.175771     10.811193
  C       0.205964     -1.910997     10.442160
  C       0.386244     -1.608653      9.090387
  C       0.101638     -2.567623      8.116615
  H       0.366287     -3.722875      0.893986
  H       1.284580     -2.307478      1.448832
  H      -0.174339     -2.074678      0.480568
  H      -0.098240     -3.064506      3.281792
  H      -2.223467     -2.103275      3.506317
  H      -2.501820     -2.269683      0.468075
  H      -2.048735     -0.802804      1.361608
  H      -3.651784      0.230701      2.981476
  H      -6.033631      0.600462      3.589048
  H      -7.803979     -0.920238      2.694281
  H      -7.176327     -2.743734      1.130798
  H      -4.795542     -3.115870      0.528144
  H      -7.897452     -6.927781      6.956845
  H      -8.709652     -6.595935      5.424448
  H      -7.227633     -7.591469      5.448380
  H      -6.229043     -5.406844      6.497650
  H      -6.320301     -3.851785      4.725521
  H      -7.181445     -4.791044      2.508628
  H      -8.146648     -5.923886      3.444750
  H      -9.419502     -4.127615      1.611680
  H     -11.138780     -2.349472      1.743945
  H     -11.434048     -1.048799      3.853398
  H     -10.006745     -1.571953      5.828621
  H      -8.305929     -3.369048      5.701273
  H      -2.449743     -6.953005      8.461757
  H      -3.745043     -6.994452      7.232578
  H      -4.115025     -6.571184      8.927660
  H      -4.002195     -4.533190      7.758259
  H      -2.297308     -3.587248      6.745105
  H      -0.028505     -4.725158      6.553857
  H      -0.562740     -5.868067      7.798780
  H      -0.912399     -5.116143     10.126426
  H      -0.398390     -3.419977     11.865594
  H       0.431767     -1.165273     11.205926
  H       0.755388     -0.625275      8.793689
  H       0.251308     -2.328040      7.060088
  N      -4.087329     -3.009853      5.008267
  N      -4.436755     -2.003792      5.614820
  H      -4.629570     -1.202681      4.969059
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.175502396440
  N      -2.536875     -3.929736      2.657967
  C      -2.293836     -4.861734      1.556924
  C      -1.949961     -6.214531      2.160806
  N      -2.961446     -6.527147      3.207849
  C      -4.192850     -7.110960      2.614062
  C      -5.352893     -6.864877      3.558897
  N      -5.282740     -5.474551      4.011741
  Mo     -3.557547     -4.572749      4.219225
  N      -2.376690     -5.326500      5.581925
  C      -1.618920     -6.541116      5.266510
  C      -2.415465     -7.389190      4.291077
  H      -1.427641     -7.138633      6.170408
  H      -0.629149     -6.285009      4.844404
  H      -3.270156     -7.832427      4.820103
  H      -1.811020     -8.207343      3.865094
  H      -6.297133     -7.057369      3.026155
  H      -5.321654     -7.566202      4.411807
  H      -4.383901     -6.590321      1.665738
  H      -4.047383     -8.183206      2.399870
  H      -1.469226     -4.523531      0.916539
  H      -3.185323     -4.938167      0.908309
  H      -0.968620     -6.150368      2.650108
  H      -1.916112     -7.021118      1.409618
  C       0.253275     -2.657868      1.266725
  N      -0.505419     -2.519875      2.503162
  C      -1.950895     -2.568993      2.561507
  C      -2.615251     -1.746674      1.436725
  C      -4.065447     -1.481401      1.740972
  C      -4.432993     -0.416710      2.578724
  C      -5.772919     -0.199907      2.917401
  C      -6.768373     -1.047545      2.422351
  C      -6.413868     -2.092707      1.567285
  C      -5.076030     -2.307062      1.231857
  C      -7.671807     -6.662607      5.974741
  N      -6.982758     -5.389038      5.825745
  C      -6.568759     -4.881283      4.543174
  C      -7.680229     -4.951971      3.486905
  C      -8.744022     -3.881768      3.606946
  C      -9.554675     -3.616781      2.492073
  C     -10.525592     -2.616564      2.529024
  C     -10.704715     -1.858757      3.689783
  C      -9.912269     -2.120394      4.807922
  C      -8.940716     -3.125207      4.768463
  C      -3.356521     -6.480223      8.138393
  N      -3.113947     -5.062242      7.923234
  C      -2.148205     -4.681171      6.915135
  C      -0.694581     -4.866912      7.405906
  C      -0.346456     -3.867159      8.477314
  C      -0.506395     -4.174489      9.834149
  C      -0.214667     -3.229483     10.818942
  C       0.239314     -1.958281     10.458921
  C       0.402346     -1.639774      9.108753
  C       0.111291     -2.588998      8.127477
  H       0.348703     -3.688195      0.874051
  H       1.270980     -2.278435      1.437494
  H      -0.193485     -2.035538      0.481059
  H      -0.096814     -3.049852      3.271713
  H      -2.227726     -2.086093      3.511757
  H      -2.517711     -2.273272      0.476001
  H      -2.062799     -0.798491      1.355344
  H      -3.660756      0.259686      2.956113
  H      -6.041795      0.641809      3.559006
  H      -7.814491     -0.890291      2.688904
  H      -7.189696     -2.740826      1.157742
  H      -4.809242     -3.125544      0.559012
  H      -7.860950     -6.822697      7.044316
  H      -8.651344     -6.627510      5.477420
  H      -7.124025     -7.544781      5.595695
  H      -6.255405     -5.254778      6.526556
  H      -6.334590     -3.819018      4.685517
  H      -7.198925     -4.849674      2.502564
  H      -8.155854     -5.945571      3.489783
  H      -9.413918     -4.198798      1.577256
  H     -11.140558     -2.424409      1.648175
  H     -11.460336     -1.072202      3.721335
  H     -10.049008     -1.539642      5.721897
  H      -8.339433     -3.332310      5.655226
  H      -2.432545     -6.979710      8.463779
  H      -3.737823     -7.012532      7.244190
  H      -4.093758     -6.597019      8.943746
  H      -3.987553     -4.554470      7.784588
  H      -2.292241     -3.604414      6.761472
  H      -0.025680     -4.731428      6.542720
  H      -0.540458     -5.888888      7.781147
  H      -0.866507     -5.165148     10.119752
  H      -0.341056     -3.486250     11.872091
  H       0.470300     -1.220252     11.228469
  H       0.763167     -0.651339      8.818994
  H       0.247742     -2.336800      7.072074
  N      -4.081926     -3.011036      5.035802
  N      -4.438940     -2.011247      5.649101
  H      -4.607499     -1.199284      5.010789
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.175677193391
  N      -2.523609     -3.916963      2.668885
  C      -2.290203     -4.846804      1.563343
  C      -1.959339     -6.206820      2.157936
  N      -2.970058     -6.518190      3.206267
  C      -4.208131     -7.091705      2.616380
  C      -5.358515     -6.844753      3.573641
  N      -5.285441     -5.451748      4.018934
  Mo     -3.553447     -4.563636      4.225580
  N      -2.384177     -5.337137      5.586171
  C      -1.627802     -6.550953      5.263575
  C      -2.425810     -7.390200      4.282579
  H      -1.438247     -7.154552      6.163793
  H      -0.637882     -6.293082      4.843094
  H      -3.280766     -7.836169      4.808604
  H      -1.822909     -8.206212      3.850432
  H      -6.307711     -7.043277      3.052527
  H      -5.313239     -7.543623      4.427795
  H      -4.404183     -6.563690      1.672988
  H      -4.070502     -8.163679      2.395076
  H      -1.461051     -4.514265      0.925265
  H      -3.181107     -4.911273      0.912220
  H      -0.975753     -6.156573      2.644510
  H      -1.935736     -7.008226      1.400776
  C       0.248192     -2.623008      1.249889
  N      -0.500566     -2.500969      2.493948
  C      -1.946675     -2.554415      2.563631
  C      -2.618497     -1.733807      1.442754
  C      -4.067487     -1.472265      1.754173
  C      -4.433184     -0.415060      2.602203
  C      -5.772102     -0.202149      2.946532
  C      -6.768384     -1.045386      2.446330
  C      -6.415786     -2.082812      1.581174
  C      -5.078796     -2.294494      1.241502
  C      -7.582664     -6.581375      6.085309
  N      -6.971728     -5.283964      5.839222
  C      -6.577026     -4.842532      4.528793
  C      -7.699687     -4.980130      3.491908
  C      -8.771339     -3.914318      3.573647
  C      -9.578096     -3.689836      2.447224
  C     -10.556742     -2.696526      2.448285
  C     -10.748859     -1.905228      3.584492
  C      -9.960401     -2.126756      4.714176
  C      -8.980873     -3.123943      4.710509
  C      -3.379084     -6.485401      8.133761
  N      -3.113091     -5.069825      7.927180
  C      -2.145305     -4.695404      6.919309
  C      -0.691398     -4.895382      7.404598
  C      -0.331679     -3.904049      8.480380
  C      -0.486612     -4.218746      9.836095
  C      -0.184763     -3.281294     10.825289
  C       0.274500     -2.010506     10.470389
  C       0.432908     -1.684895      9.121288
  C       0.131977     -2.626727      8.135762
  H       0.335858     -3.647071      0.839583
  H       1.268933     -2.251721      1.420078
  H      -0.200346     -1.985710      0.477467
  H      -0.083798     -3.040373      3.251140
  H      -2.218597     -2.072115      3.515581
  H      -2.524393     -2.258884      0.481016
  H      -2.069858     -0.783473      1.358884
  H      -3.660644      0.259358      2.982117
  H      -6.039722      0.632749      3.597387
  H      -7.814006     -0.891676      2.716864
  H      -7.192941     -2.727138      1.168893
  H      -4.813289     -3.107346      0.561424
  H      -7.786460     -6.661589      7.161116
  H      -8.550006     -6.656198      5.568857
  H      -6.969013     -7.453932      5.795682
  H      -6.268354     -5.047400      6.537907
  H      -6.350414     -3.772733      4.615038
  H      -7.235244     -4.927008      2.495734
  H      -8.166780     -5.975756      3.556164
  H      -9.427423     -4.297630      1.550812
  H     -11.167359     -2.535409      1.558184
  H     -11.510803     -1.124347      3.587843
  H     -10.106343     -1.519330      5.609286
  H      -8.380278     -3.297606      5.605170
  H      -2.462697     -7.002355      8.453610
  H      -3.773117     -7.004688      7.237288
  H      -4.116339     -6.594200      8.939707
  H      -3.979543     -4.548055      7.795535
  H      -2.279654     -3.616772      6.768050
  H      -0.025938     -4.759455      6.538765
  H      -0.542007     -5.920806      7.772679
  H      -0.850659     -5.209210     10.117394
  H      -0.307167     -3.543552     11.877704
  H       0.513228     -1.278187     11.243287
  H       0.797706     -0.696712      8.835628
  H       0.265436     -2.369223      7.081237
  N      -4.072719     -3.005209      5.048421
  N      -4.441406     -2.010279      5.664391
  H      -4.576767     -1.189105      5.031454
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.175965953655
  N      -2.506995     -3.901500      2.680072
  C      -2.282768     -4.830049      1.570860
  C      -1.966702     -6.197200      2.156742
  N      -2.978490     -6.506494      3.204759
  C      -4.224345     -7.065382      2.617165
  C      -5.366619     -6.813684      3.584110
  N      -5.286429     -5.418971      4.024534
  Mo     -3.544088     -4.550929      4.232804
  N      -2.388539     -5.347710      5.590380
  C      -1.637947     -6.563542      5.261264
  C      -2.439099     -7.390861      4.273430
  H      -1.453683     -7.173497      6.158284
  H      -0.646345     -6.307665      4.843735
  H      -3.295861     -7.837960      4.795132
  H      -1.839581     -8.205740      3.834633
  H      -6.319876     -7.013608      3.071899
  H      -5.313481     -7.511109      4.438863
  H      -4.421425     -6.529107      1.678558
  H      -4.097868     -8.137341      2.388863
  H      -1.448335     -4.503990      0.935842
  H      -3.172543     -4.882087      0.916707
  H      -0.981750     -6.161594      2.641956
  H      -1.952706     -6.993093      1.393532
  C       0.243699     -2.583093      1.233361
  N      -0.495213     -2.476162      2.484594
  C      -1.941391     -2.536356      2.565092
  C      -2.624471     -1.722858      1.446218
  C      -4.073982     -1.473839      1.765503
  C      -4.444581     -0.421315      2.617217
  C      -5.783503     -0.220946      2.968744
  C      -6.774811     -1.072084      2.471983
  C      -6.417453     -2.105376      1.603750
  C      -5.080334     -2.304719      1.257338
  C      -7.476599     -6.482064      6.186203
  N      -6.949400     -5.169203      5.849552
  C      -6.580168     -4.792297      4.513626
  C      -7.715324     -4.995779      3.502353
  C      -8.798021     -3.938169      3.546184
  C      -9.595317     -3.750827      2.406384
  C     -10.585394     -2.769427      2.372277
  C     -10.800090     -1.953113      3.486542
  C     -10.020977     -2.137427      4.629388
  C      -9.029320     -3.121601      4.660538
  C      -3.406786     -6.493168      8.118780
  N      -3.113914     -5.080194      7.929405
  C      -2.140374     -4.712267      6.925072
  C      -0.688956     -4.931147      7.410507
  C      -0.317421     -3.945793      8.487817
  C      -0.481506     -4.258655      9.842890
  C      -0.168777     -3.326070     10.833412
  C       0.310624     -2.062290     10.480153
  C       0.478369     -1.738720      9.131623
  C       0.166517     -2.675701      8.144832
  H       0.326281     -3.601727      0.808360
  H       1.266525     -2.216368      1.401216
  H      -0.208722     -1.934412      0.472737
  H      -0.069197     -3.022307      3.231744
  H      -2.209887     -2.052931      3.517605
  H      -2.532071     -2.249455      0.485161
  H      -2.085275     -0.767740      1.356241
  H      -3.676459      0.259638      2.994111
  H      -6.055650      0.610375      3.622332
  H      -7.820644     -0.928562      2.747343
  H      -7.191707     -2.755433      1.195365
  H      -4.810696     -3.114051      0.574725
  H      -7.697825     -6.493419      7.261519
  H      -8.423708     -6.667083      5.660381
  H      -6.795799     -7.327749      5.976176
  H      -6.266651     -4.841910      6.531911
  H      -6.362092     -3.717411      4.542258
  H      -7.268360     -4.990707      2.496988
  H      -8.171334     -5.991121      3.627147
  H      -9.428041     -4.378198      1.526556
  H     -11.187769     -2.637221      1.471796
  H     -11.571601     -1.182133      3.462398
  H     -10.183521     -1.509989      5.507740
  H      -8.434599     -3.265388      5.564200
  H      -2.500418     -7.031231      8.432643
  H      -3.810393     -6.992668      7.215251
  H      -4.147007     -6.596986      8.922459
  H      -3.971291     -4.541972      7.804800
  H      -2.261791     -3.631383      6.778024
  H      -0.022143     -4.801577      6.544856
  H      -0.551469     -5.958917      7.776654
  H      -0.861147     -5.243723     10.122446
  H      -0.298234     -3.586625     11.885442
  H       0.557824     -1.333666     11.253934
  H       0.858967     -0.756079      8.847534
  H       0.307585     -2.420003      7.090834
  N      -4.058181     -2.996787      5.063142
  N      -4.441160     -2.007746      5.681484
  H      -4.543780     -1.176449      5.056521
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.176440892499
  N      -2.494626     -3.895115      2.685265
  C      -2.271290     -4.821509      1.574063
  C      -1.966873     -6.193629      2.153845
  N      -2.982108     -6.503803      3.198448
  C      -4.232475     -7.050554      2.611076
  C      -5.371286     -6.796397      3.582555
  N      -5.285072     -5.401740      4.024999
  Mo     -3.535897     -4.548621      4.234168
  N      -2.387674     -5.362438      5.587484
  C      -1.642674     -6.579884      5.254797
  C      -2.446057     -7.397556      4.260625
  H      -1.464291     -7.195273      6.149321
  H      -0.648025     -6.327898      4.841898
  H      -3.304111     -7.845601      4.779420
  H      -1.849534     -8.211501      3.816165
  H      -6.325973     -6.995804      3.074518
  H      -5.316245     -7.496315      4.435294
  H      -4.428456     -6.507217      1.676182
  H      -4.113902     -8.121852      2.376023
  H      -1.430634     -4.498524      0.945619
  H      -3.156841     -4.865109      0.913204
  H      -0.983315     -6.166437      2.642312
  H      -1.954905     -6.985264      1.386281
  C       0.232689     -2.544962      1.215269
  N      -0.497610     -2.453836      2.472641
  C      -1.942710     -2.524137      2.562884
  C      -2.640003     -1.718360      1.447518
  C      -4.090672     -1.483130      1.773612
  C      -4.468727     -0.429214      2.620121
  C      -5.808751     -0.236564      2.971241
  C      -6.794254     -1.096356      2.478078
  C      -6.429782     -2.134177      1.618022
  C      -5.091121     -2.326041      1.272981
  C      -7.343922     -6.392188      6.273417
  N      -6.920627     -5.065527      5.862967
  C      -6.573438     -4.752498      4.504435
  C      -7.724085     -5.001598      3.521819
  C      -8.808156     -3.943765      3.534941
  C      -9.597277     -3.780886      2.385690
  C     -10.592717     -2.805996      2.327456
  C     -10.818084     -1.969616      3.424792
  C     -10.045795     -2.128062      4.576182
  C      -9.050413     -3.107700      4.632347
  C      -3.429723     -6.510181      8.104907
  N      -3.127420     -5.098245      7.921879
  C      -2.143215     -4.733360      6.925295
  C      -0.697631     -4.963564      7.421580
  C      -0.323090     -3.980591      8.499230
  C      -0.498093     -4.288920      9.854095
  C      -0.180034     -3.357427     10.844226
  C       0.315186     -2.099721     10.490893
  C       0.493294     -1.780954      9.142444
  C       0.176076     -2.716604      8.156257
  H       0.310967     -3.557892      0.775512
  H       1.257110     -2.182689      1.383091
  H      -0.222633     -1.885979      0.465248
  H      -0.065062     -3.006102      3.211907
  H      -2.208803     -2.041613      3.516504
  H      -2.547616     -2.243757      0.485627
  H      -2.110561     -0.758280      1.353696
  H      -3.704771      0.259476      2.991668
  H      -6.086166      0.597124      3.619479
  H      -7.840926     -0.956980      2.751272
  H      -7.199085     -2.793070      1.213648
  H      -4.816480     -3.135947      0.593008
  H      -7.601525     -6.354317      7.340015
  H      -8.249552     -6.697676      5.730404
  H      -6.580448     -7.182624      6.143354
  H      -6.266881     -4.646179      6.522634
  H      -6.361740     -3.676612      4.483564
  H      -7.296572     -5.041702      2.508787
  H      -8.177635     -5.990027      3.699680
  H      -9.420872     -4.423697      1.518852
  H     -11.190436     -2.694564      1.421091
  H     -11.592344     -1.202134      3.381324
  H     -10.216378     -1.484163      5.441026
  H      -8.460428     -3.232683      5.542008
  H      -2.529185     -7.051974      8.428600
  H      -3.824528     -7.006888      7.195886
  H      -4.180291     -6.611627      8.899391
  H      -3.979303     -4.552261      7.792850
  H      -2.255128     -3.651060      6.779895
  H      -0.022669     -4.841515      6.561116
  H      -0.574796     -5.992534      7.789867
  H      -0.889910     -5.269153     10.133663
  H      -0.317917     -3.614325     11.896015
  H       0.566406     -1.372297     11.264454
  H       0.886742     -0.803495      8.857710
  H       0.324817     -2.464922      7.102346
  N      -4.048400     -2.999006      5.071028
  N      -4.444957     -2.016030      5.691490
  H      -4.521460     -1.173486      5.079011
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.176862439774
  N      -2.475919     -3.882172      2.690714
  C      -2.254731     -4.808428      1.578541
  C      -1.966544     -6.186042      2.153061
  N      -2.987140     -6.493847      3.193298
  C      -4.243769     -7.023851      2.604652
  C      -5.378754     -6.763025      3.580270
  N      -5.283466     -5.368404      4.022920
  Mo     -3.523299     -4.537106      4.235386
  N      -2.389477     -5.372740      5.586594
  C      -1.653591     -6.594800      5.251560
  C      -2.459600     -7.399695      4.249335
  H      -1.485102     -7.215606      6.144296
  H      -0.654848     -6.349484      4.844639
  H      -3.321397     -7.846966      4.762318
  H      -1.867107     -8.213822      3.799963
  H      -6.335271     -6.960031      3.075982
  H      -5.323954     -7.463823      4.432375
  H      -4.435710     -6.472635      1.673417
  H      -4.137387     -8.095023      2.363321
  H      -1.406035     -4.491643      0.957472
  H      -3.135280     -4.841533      0.910052
  H      -0.984472     -6.170886      2.645098
  H      -1.958635     -6.973118      1.380798
  C       0.231315     -2.504903      1.200757
  N      -0.492011     -2.428001      2.462900
  C      -1.936444     -2.507253      2.560511
  C      -2.646153     -1.711259      1.446261
  C      -4.099107     -1.495661      1.777692
  C      -4.488711     -0.448428      2.627108
  C      -5.830005     -0.274422      2.982694
  C      -6.805545     -1.145913      2.489864
  C      -6.429878     -2.178339      1.627997
  C      -5.089475     -2.352006      1.279735
  C      -7.198920     -6.285392      6.353387
  N      -6.881492     -4.955155      5.869926
  C      -6.566969     -4.700879      4.491003
  C      -7.733768     -5.002123      3.543346
  C      -8.828949     -3.954628      3.529957
  C      -9.605696     -3.815062      2.369274
  C     -10.614004     -2.855076      2.288057
  C     -10.864942     -2.009867      3.373033
  C     -10.104094     -2.143935      4.535133
  C      -9.095674     -3.108394      4.614262
  C      -3.477170     -6.513453      8.077137
  N      -3.144715     -5.105718      7.913450
  C      -2.144864     -4.751476      6.927824
  C      -0.708575     -5.006685      7.438843
  C      -0.324045     -4.023757      8.512727
  C      -0.526490     -4.313744      9.867897
  C      -0.198084     -3.380400     10.853161
  C       0.334804     -2.139744     10.494399
  C       0.540275     -1.839592      9.145452
  C       0.212572     -2.776859      8.164323
  H       0.308035     -3.513081      0.749375
  H       1.256405     -2.144024      1.367777
  H      -0.228087     -1.838616      0.459642
  H      -0.052107     -2.984058      3.195194
  H      -2.202298     -2.024210      3.514066
  H      -2.551483     -2.236833      0.484600
  H      -2.130137     -0.744469      1.347837
  H      -3.732631      0.248937      2.998373
  H      -6.116829      0.554743      3.632671
  H      -7.853392     -1.020515      2.765112
  H      -7.191779     -2.846869      1.225344
  H      -4.805976     -3.156835      0.597361
  H      -7.485661     -6.208074      7.410471
  H      -8.057110     -6.704846      5.809782
  H      -6.362235     -7.008207      6.287774
  H      -6.248854     -4.459350      6.496036
  H      -6.364891     -3.625169      4.418835
  H      -7.327595     -5.082633      2.524087
  H      -8.174913     -5.985700      3.773754
  H      -9.410060     -4.464771      1.511770
  H     -11.202322     -2.762443      1.373412
  H     -11.649514     -1.254171      3.311593
  H     -10.293628     -1.492421      5.390324
  H      -8.513412     -3.214957      5.530910
  H      -2.590984     -7.075931      8.405285
  H      -3.870125     -6.991736      7.157307
  H      -4.239755     -6.608064      8.860816
  H      -3.984343     -4.541417      7.782949
  H      -2.237869     -3.666856      6.785235
  H      -0.022297     -4.904038      6.584980
  H      -0.611610     -6.035528      7.815279
  H      -0.947672     -5.280551     10.151230
  H      -0.357359     -3.622736     11.905368
  H       0.594039     -1.411033     11.264099
  H       0.963480     -0.875883      8.856511
  H       0.382537     -2.540074      7.110145
  N      -4.033265     -2.991420      5.076985
  N      -4.447670     -2.014578      5.696713
  H      -4.500116     -1.163659      5.094325
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.177146189760
  N      -2.463969     -3.876794      2.694493
  C      -2.244080     -4.802490      1.581529
  C      -1.967747     -6.183933      2.152029
  N      -2.991858     -6.490411      3.189173
  C      -4.253034     -7.007705      2.600344
  C      -5.385067     -6.742643      3.579060
  N      -5.282902     -5.348279      4.022570
  Mo     -3.515148     -4.532998      4.236380
  N      -2.390233     -5.384627      5.584899
  C      -1.660380     -6.608964      5.247424
  C      -2.468982     -7.404818      4.239882
  H      -1.497972     -7.234040      6.138360
  H      -0.658824     -6.368289      4.844548
  H      -3.332659     -7.851928      4.749833
  H      -1.879689     -8.218698      3.785921
  H      -6.342861     -6.937973      3.077546
  H      -5.330771     -7.444984      4.430116
  H      -4.442416     -6.450485      1.672060
  H      -4.155635     -8.078509      2.353744
  H      -1.389368     -4.490207      0.966326
  H      -3.120545     -4.827737      0.907081
  H      -0.987096     -6.176988      2.647048
  H      -1.962265     -6.967805      1.376520
  C       0.222516     -2.473467      1.183322
  N      -0.493113     -2.409077      2.450414
  C      -1.936437     -2.497379      2.556082
  C      -2.657152     -1.710491      1.442769
  C      -4.111007     -1.506135      1.778008
  C      -4.507441     -0.458331      2.623374
  C      -5.849837     -0.290871      2.977434
  C      -6.819990     -1.169171      2.486126
  C      -6.437635     -2.204312      1.630344
  C      -5.095788     -2.371713      1.284453
  C      -7.060645     -6.189641      6.419612
  N      -6.851843     -4.862863      5.875763
  C      -6.560344     -4.662247      4.482316
  C      -7.741388     -5.001882      3.565459
  C      -8.841980     -3.959920      3.528405
  C      -9.605247     -3.836584      2.357029
  C     -10.621466     -2.886757      2.255945
  C     -10.892596     -2.034641      3.330521
  C     -10.144266     -2.151363      4.502628
  C      -9.128671     -3.106532      4.602047
  C      -3.497779     -6.527696      8.064740
  N      -3.156629     -5.121303      7.908501
  C      -2.148440     -4.769679      6.929279
  C      -0.718001     -5.036832      7.449812
  C      -0.330942     -4.056571      8.524865
  C      -0.548031     -4.340841      9.879045
  C      -0.215939     -3.408976     10.864607
  C       0.335134     -2.175849     10.507295
  C       0.555048     -1.881554      9.159297
  C       0.223600     -2.817157      8.177937
  H       0.296301     -3.476951      0.720795
  H       1.248606     -2.114814      1.348779
  H      -0.240746     -1.800104      0.451086
  H      -0.046956     -2.968350      3.176537
  H      -2.201245     -2.013471      3.509489
  H      -2.561481     -2.236945      0.481600
  H      -2.149970     -0.739573      1.339713
  H      -3.755269      0.244881      2.991769
  H      -6.141713      0.539341      3.623727
  H      -7.868837     -1.047480      2.758689
  H      -7.194921     -2.879852      1.230404
  H      -4.807415     -3.177108      0.604765
  H      -7.381600     -6.090107      7.465054
  H      -7.858920     -6.714137      5.875970
  H      -6.156672     -6.830894      6.409876
  H      -6.250175     -4.294440      6.469762
  H      -6.365609     -3.589162      4.367748
  H      -7.353641     -5.119080      2.542544
  H      -8.175309     -5.977338      3.840345
  H      -9.393497     -4.491605      1.507436
  H     -11.199937     -2.807611      1.333799
  H     -11.682835     -1.286239      3.253534
  H     -10.349169     -1.493673      5.349498
  H      -8.555247     -3.200149      5.525443
  H      -2.617055     -7.094754      8.399440
  H      -3.884037     -7.001575      7.139844
  H      -4.268437     -6.620718      8.840675
  H      -3.991328     -4.550167      7.776064
  H      -2.232538     -3.683908      6.789549
  H      -0.024157     -4.941693      6.601267
  H      -0.635477     -6.066362      7.827978
  H      -0.983436     -5.301633     10.161194
  H      -0.386692     -3.646782     11.916007
  H       0.597221     -1.448579     11.277353
  H       0.992745     -0.924072      8.871164
  H       0.404581     -2.585189      7.124532
  N      -4.022631     -2.990064      5.081777
  N      -4.450205     -2.018500      5.701712
  H      -4.464273     -1.154880      5.116267
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.177399471543
  N      -2.464816     -3.879331      2.705502
  C      -2.247621     -4.803842      1.591042
  C      -1.976763     -6.187659      2.158237
  N      -3.001298     -6.494518      3.194627
  C      -4.265151     -7.004985      2.605777
  C      -5.396755     -6.734706      3.583665
  N      -5.289936     -5.339971      4.024083
  Mo     -3.516571     -4.536948      4.245818
  N      -2.396000     -5.399235      5.591907
  C      -1.667814     -6.622994      5.250053
  C      -2.479391     -7.414139      4.241067
  H      -1.504888     -7.250659      6.139083
  H      -0.666518     -6.382548      4.846450
  H      -3.343253     -7.861863      4.750153
  H      -1.891942     -8.227134      3.783091
  H      -6.354410     -6.928202      3.081285
  H      -5.346542     -7.435626      4.436421
  H      -4.451393     -6.446158      1.677929
  H      -4.173691     -8.076160      2.358370
  H      -1.390925     -4.493733      0.977431
  H      -3.123380     -4.824309      0.915584
  H      -0.996407     -6.185163      2.653837
  H      -1.973025     -6.969197      1.380316
  C       0.212527     -2.466275      1.185160
  N      -0.498067     -2.408114      2.455390
  C      -1.940920     -2.498585      2.565036
  C      -2.664118     -1.712510      1.453118
  C      -4.117303     -1.507306      1.790213
  C      -4.511810     -0.460067      2.637185
  C      -5.854045     -0.289829      2.990151
  C      -6.825946     -1.164320      2.495456
  C      -6.445332     -2.199290      1.638630
  C      -5.103545     -2.370013      1.294504
  C      -7.027658     -6.139287      6.428426
  N      -6.855787     -4.815405      5.865387
  C      -6.564560     -4.640862      4.467313
  C      -7.749230     -4.997438      3.559756
  C      -8.852382     -3.958806      3.507477
  C      -9.600317     -3.838861      2.325987
  C     -10.620081     -2.894218      2.211380
  C     -10.910582     -2.044441      3.282449
  C     -10.177831     -2.157949      4.464729
  C      -9.158733     -3.107799      4.577661
  C      -3.451690     -6.559603      8.092284
  N      -3.136856     -5.148752      7.927160
  C      -2.145512     -4.784444      6.935231
  C      -0.707265     -5.038805      7.440623
  C      -0.321288     -4.058897      8.516698
  C      -0.529730     -4.349557      9.870861
  C      -0.199354     -3.419153     10.858128
  C       0.341365     -2.180943     10.502801
  C       0.552858     -1.880052      9.155059
  C       0.223298     -2.814296      8.171681
  H       0.282038     -3.466897      0.715598
  H       1.240196     -2.111059      1.348171
  H      -0.252506     -1.787329      0.459332
  H      -0.049216     -2.969716      3.178000
  H      -2.204435     -2.014931      3.518930
  H      -2.570113     -2.238697      0.491586
  H      -2.157611     -0.741309      1.349004
  H      -3.758085      0.240730      3.007336
  H      -6.144531      0.539542      3.638133
  H      -7.874943     -1.039622      2.766184
  H      -7.203816     -2.872323      1.237028
  H      -4.816595     -3.175051      0.613734
  H      -7.366287     -6.036413      7.468138
  H      -7.799176     -6.698685      5.880842
  H      -6.101689     -6.748558      6.439174
  H      -6.261672     -4.225485      6.446557
  H      -6.369296     -3.570326      4.331304
  H      -7.365872     -5.131619      2.537075
  H      -8.180293     -5.968616      3.853938
  H      -9.373879     -4.492659      1.479250
  H     -11.186150     -2.817415      1.281416
  H     -11.703860     -1.300386      3.195060
  H     -10.398059     -1.502148      5.309168
  H      -8.596819     -3.198340      5.508007
  H      -2.556998     -7.110358      8.417054
  H      -3.840552     -7.042695      7.173535
  H      -4.210529     -6.663904      8.878501
  H      -3.981534     -4.589979      7.806180
  H      -2.241708     -3.699485      6.798866
  H      -0.021681     -4.933849      6.586599
  H      -0.611735     -6.068632      7.814596
  H      -0.957114     -5.314357     10.151569
  H      -0.363268     -3.662196     11.909350
  H       0.602261     -1.454756     11.274167
  H       0.982459     -0.918373      8.868831
  H       0.397920     -2.577174      7.118400
  N      -4.021456     -2.996455      5.096179
  N      -4.454261     -2.028682      5.718947
  H      -4.422537     -1.151716      5.154099
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.177645821997
  N      -2.463315     -3.881271      2.714413
  C      -2.249473     -4.804830      1.598454
  C      -1.985079     -6.191314      2.162208
  N      -3.010325     -6.498122      3.197845
  C      -4.277054     -7.001598      2.609312
  C      -5.407971     -6.724462      3.586376
  N      -5.296490     -5.328385      4.020796
  Mo     -3.516909     -4.539871      4.252417
  N      -2.403011     -5.414142      5.597087
  C      -1.676043     -6.637176      5.251235
  C      -2.489979     -7.423223      4.240096
  H      -1.513256     -7.267703      6.138279
  H      -0.674687     -6.396821      4.847806
  H      -3.354410     -7.871461      4.747836
  H      -1.904327     -8.235357      3.778286
  H      -6.365597     -6.917571      3.084038
  H      -5.361066     -7.421982      4.442396
  H      -4.460090     -6.442023      1.681322
  H      -4.192017     -8.073387      2.362168
  H      -1.390517     -4.497565      0.986482
  H      -3.124503     -4.819807      0.921910
  H      -1.004995     -6.193900      2.658365
  H      -1.983473     -6.970416      1.381814
  C       0.205356     -2.458457      1.184874
  N      -0.500698     -2.406305      2.457834
  C      -1.943180     -2.499090      2.571180
  C      -2.669052     -1.714898      1.460102
  C      -4.121871     -1.510362      1.798537
  C      -4.516025     -0.463866      2.646533
  C      -5.858228     -0.293122      2.998930
  C      -6.830458     -1.165988      2.502004
  C      -6.450091     -2.200543      1.644542
  C      -5.108205     -2.372167      1.301492
  C      -6.973075     -6.070407      6.445659
  N      -6.848491     -4.753577      5.853976
  C      -6.566369     -4.614875      4.448558
  C      -7.759802     -4.994315      3.560317
  C      -8.865181     -3.958898      3.492797
  C      -9.600560     -3.844780      2.302914
  C     -10.623293     -2.904894      2.174852
  C     -10.929679     -2.054436      3.240668
  C     -10.209704     -2.162232      4.431380
  C      -9.187689     -3.107165      4.557766
  C      -3.407652     -6.597874      8.113088
  N      -3.121679     -5.182136      7.942215
  C      -2.146613     -4.801229      6.940404
  C      -0.700546     -5.040501      7.431216
  C      -0.318073     -4.062537      8.510514
  C      -0.518758     -4.362391      9.863864
  C      -0.192540     -3.434801     10.854950
  C       0.336243     -2.190121     10.504496
  C       0.540174     -1.879938      9.157796
  C       0.214852     -2.811454      8.170333
  H       0.270770     -3.456278      0.708619
  H       1.234517     -2.106704      1.345928
  H      -0.261018     -1.774153      0.465047
  H      -0.049256     -2.969802      3.177206
  H      -2.205744     -2.015374      3.525291
  H      -2.575989     -2.241111      0.498488
  H      -2.164100     -0.743019      1.354597
  H      -3.761844      0.235963      3.017780
  H      -6.148531      0.535178      3.648312
  H      -7.879677     -1.040264      2.771568
  H      -7.208715     -2.872724      1.241994
  H      -4.821473     -3.176766      0.620076
  H      -7.320864     -5.960650      7.481787
  H      -7.718617     -6.670177      5.904916
  H      -6.023590     -6.641973      6.471216
  H      -6.258571     -4.137541      6.412668
  H      -6.372286     -3.548258      4.282563
  H      -7.387056     -5.152157      2.536976
  H      -8.186303     -5.958511      3.883018
  H      -9.361846     -4.499427      1.460252
  H     -11.179197     -2.832467      1.238444
  H     -11.725473     -1.314332      3.142885
  H     -10.442588     -1.505957      5.272031
  H      -8.635036     -3.192660      5.493834
  H      -2.498742     -7.131050      8.427630
  H      -3.797457     -7.089464      7.199365
  H      -4.154877     -6.715945      8.908456
  H      -3.977055     -4.637646      7.832176
  H      -2.257219     -3.717209      6.809265
  H      -0.023212     -4.922499      6.572395
  H      -0.589956     -6.071101      7.798568
  H      -0.936808     -5.332317     10.140837
  H      -0.350290     -3.685233     11.905348
  H       0.593995     -1.466014     11.278793
  H       0.960559     -0.913010      8.875720
  H       0.383714     -2.567059      7.117807
  N      -4.019368     -3.001956      5.107661
  N      -4.459035     -2.038743      5.733280
  H      -4.388073     -1.150724      5.189964
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.177838385812
  N      -2.460124     -3.884051      2.724071
  C      -2.247346     -4.806240      1.606651
  C      -1.991571     -6.195663      2.167094
  N      -3.020029     -6.501833      3.199739
  C      -4.288549     -6.997386      2.608562
  C      -5.420464     -6.713885      3.582826
  N      -5.304269     -5.317291      4.013622
  Mo     -3.519045     -4.543335      4.257455
  N      -2.414768     -5.430000      5.602655
  C      -1.689059     -6.652654      5.253702
  C      -2.504115     -7.432869      4.238865
  H      -1.528029     -7.286448      6.138760
  H      -0.686827     -6.412783      4.852215
  H      -3.370467     -7.880716      4.743801
  H      -1.920219     -8.244682      3.774280
  H      -6.377412     -6.905469      3.078766
  H      -5.378610     -7.408955      4.441370
  H      -4.466427     -6.436399      1.680433
  H      -4.209655     -8.069575      2.361032
  H      -1.384375     -4.502052      0.998716
  H      -3.119904     -4.814760      0.926796
  H      -1.012789     -6.204102      2.665785
  H      -1.991136     -6.972254      1.384202
  C       0.203818     -2.452694      1.191367
  N      -0.500839     -2.405389      2.465241
  C      -1.943215     -2.500313      2.579008
  C      -2.669456     -1.718373      1.466933
  C      -4.123002     -1.515677      1.802462
  C      -4.519990     -0.470860      2.651076
  C      -5.863285     -0.300668      2.999053
  C      -6.833873     -1.171987      2.496264
  C      -6.450621     -2.205148      1.638406
  C      -5.107475     -2.376755      1.300446
  C      -6.911717     -6.008105      6.458257
  N      -6.838817     -4.697910      5.842798
  C      -6.568111     -4.590675      4.430906
  C      -7.771694     -4.989015      3.563419
  C      -8.878456     -3.955820      3.485492
  C      -9.599699     -3.839860      2.287172
  C     -10.624668     -2.903481      2.150092
  C     -10.947352     -2.058507      3.215192
  C     -10.241492     -2.167986      4.414264
  C      -9.217484     -3.109485      4.549705
  C      -3.363193     -6.639542      8.136473
  N      -3.110520     -5.218889      7.957720
  C      -2.153394     -4.819109      6.946063
  C      -0.698580     -5.039343      7.420168
  C      -0.319616     -4.062240      8.501572
  C      -0.506779     -4.371793      9.854726
  C      -0.184737     -3.445780     10.848487
  C       0.326370     -2.192890     10.501187
  C       0.516903     -1.872960      9.154872
  C       0.195785     -2.802951      8.164518
  H       0.266294     -3.448125      0.709641
  H       1.233977     -2.104121      1.352790
  H      -0.262054     -1.763760      0.475704
  H      -0.048417     -2.970102      3.182938
  H      -2.207054     -2.016407      3.532643
  H      -2.573970     -2.244340      0.505441
  H      -2.166312     -0.745496      1.361882
  H      -3.766815      0.227901      3.026453
  H      -6.155650      0.525778      3.649792
  H      -7.884126     -1.046098      2.761849
  H      -7.207633     -2.876835      1.232116
  H      -4.818461     -3.180213      0.618633
  H      -7.264090     -5.896969      7.492785
  H      -7.631568     -6.645530      5.925903
  H      -5.939481     -6.539504      6.490494
  H      -6.254097     -4.056471      6.378727
  H      -6.375248     -3.528194      4.238481
  H      -7.411580     -5.167872      2.538981
  H      -8.193587     -5.946149      3.912724
  H      -9.348018     -4.490331      1.445109
  H     -11.169402     -2.829709      1.207248
  H     -11.744927     -1.321207      3.110606
  H     -10.487324     -1.515841      5.254432
  H      -8.675044     -3.195748      5.491476
  H      -2.439009     -7.151811      8.441150
  H      -3.753326     -7.142760      7.229206
  H      -4.097593     -6.771828      8.941489
  H      -3.978190     -4.692328      7.857130
  H      -2.281387     -3.736524      6.820607
  H      -0.031763     -4.906825      6.555287
  H      -0.569549     -6.070260      7.780370
  H      -0.910875     -5.348238     10.129402
  H      -0.331865     -3.703955     11.898543
  H       0.580933     -1.469937     11.277567
  H       0.923607     -0.899470      8.875411
  H       0.354170     -2.550868      7.112186
  N      -4.019952     -3.007649      5.116527
  N      -4.467783     -2.049122      5.744042
  H      -4.354239     -1.150357      5.227000
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.178055921814
  N      -2.459397     -3.888583      2.740312
  C      -2.239966     -4.808622      1.622214
  C      -1.994205     -6.200545      2.180887
  N      -3.031483     -6.506278      3.204775
  C      -4.297397     -6.994401      2.602091
  C      -5.436110     -6.708021      3.566988
  N      -5.317626     -5.313553      4.001771
  Mo     -3.529843     -4.548875      4.264341
  N      -2.437780     -5.444861      5.614038
  C      -1.713674     -6.668613      5.265303
  C      -2.526752     -7.442920      4.244516
  H      -1.557390     -7.305238      6.149228
  H      -0.709207     -6.430410      4.868530
  H      -3.398299     -7.887876      4.743289
  H      -1.943872     -8.256062      3.780990
  H      -6.389518     -6.894838      3.054173
  H      -5.405076     -7.403837      4.425545
  H      -4.464789     -6.430801      1.673589
  H      -4.221850     -8.066471      2.352850
  H      -1.370023     -4.506255      1.023351
  H      -3.106243     -4.811368      0.934377
  H      -1.019291     -6.213831      2.687086
  H      -1.990318     -6.974951      1.395849
  C       0.213922     -2.454611      1.225584
  N      -0.499231     -2.408521      2.494744
  C      -1.942618     -2.503822      2.598266
  C      -2.660043     -1.722536      1.480357
  C      -4.116642     -1.521234      1.801833
  C      -4.521893     -0.481265      2.652288
  C      -5.868404     -0.312717      2.987647
  C      -6.834106     -1.180347      2.469435
  C      -6.442559     -2.208220      1.609068
  C      -5.096053     -2.378797      1.284266
  C      -6.895301     -6.005495      6.439097
  N      -6.845516     -4.689282      5.830844
  C      -6.576854     -4.582749      4.416962
  C      -7.785408     -4.981237      3.555303
  C      -8.891263     -3.947200      3.482329
  C      -9.591664     -3.802869      2.274735
  C     -10.614876     -2.863781      2.141870
  C     -10.956586     -2.044627      3.220894
  C     -10.271653     -2.182507      4.429272
  C      -9.249718     -3.126766      4.560426
  C      -3.316014     -6.669165      8.176282
  N      -3.096626     -5.245329      7.981851
  C      -2.164860     -4.830329      6.953608
  C      -0.697648     -5.026782      7.400012
  C      -0.315643     -4.046893      8.477962
  C      -0.472662     -4.364318      9.833166
  C      -0.149396     -3.436232     10.824489
  C       0.332911     -2.173182     10.472846
  C       0.493445     -1.845319      9.124551
  C       0.171153     -2.777462      8.136521
  H       0.276429     -3.448817      0.741455
  H       1.244013     -2.109566      1.394477
  H      -0.245429     -1.762232      0.509057
  H      -0.051277     -2.973088      3.215310
  H      -2.214136     -2.020122      3.549743
  H      -2.554550     -2.247230      0.519314
  H      -2.157194     -0.748832      1.381263
  H      -3.772222      0.214457      3.040042
  H      -6.166917      0.508958      3.641536
  H      -7.886982     -1.055526      2.725366
  H      -7.195300     -2.877492      1.191074
  H      -4.800363     -3.178624      0.601039
  H      -7.247005     -5.909503      7.475349
  H      -7.606268     -6.649031      5.902432
  H      -5.914995     -6.521411      6.461298
  H      -6.260489     -4.044373      6.362987
  H      -6.382301     -3.521054      4.220821
  H      -7.431464     -5.159938      2.528812
  H      -8.204826     -5.938148      3.909003
  H      -9.324410     -4.432833      1.422009
  H     -11.143011     -2.767767      1.191587
  H     -11.752809     -1.305327      3.120031
  H     -10.532757     -1.550578      5.280231
  H      -8.722897     -3.234508      5.508902
  H      -2.375651     -7.160741      8.465179
  H      -3.715487     -7.187871      7.281618
  H      -4.030093     -6.810533      8.997784
  H      -3.976980     -4.738214      7.893385
  H      -2.313260     -3.750225      6.830901
  H      -0.049583     -4.880302      6.523155
  H      -0.543837     -6.056555      7.753633
  H      -0.854049     -5.348811     10.111522
  H      -0.273008     -3.700701     11.876055
  H       0.588421     -1.448444     11.247285
  H       0.877601     -0.863685      8.841747
  H       0.306017     -2.518972      7.082439
  N      -4.031783     -3.014814      5.125419
  N      -4.486803     -2.059857      5.753450
  H      -4.324210     -1.151768      5.268186
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.178209970414
  N      -2.460304     -3.889865      2.760632
  C      -2.229855     -4.806594      1.641818
  C      -1.993048     -6.201123      2.197874
  N      -3.041442     -6.509199      3.209413
  C      -4.302721     -6.988676      2.590477
  C      -5.450939     -6.702918      3.543528
  N      -5.331645     -5.312432      3.988640
  Mo     -3.542675     -4.554884      4.272839
  N      -2.462915     -5.460961      5.626222
  C      -1.741687     -6.686761      5.278510
  C      -2.551117     -7.453220      4.249388
  H      -1.592670     -7.326706      6.161289
  H      -0.734047     -6.451138      4.888373
  H      -3.429344     -7.895232      4.739028
  H      -1.968652     -8.267541      3.787384
  H      -6.398831     -6.881921      3.017506
  H      -5.434204     -7.403421      4.398640
  H      -4.456727     -6.419770      1.663007
  H      -4.229653     -8.059888      2.336658
  H      -1.352366     -4.504040      1.054184
  H      -3.088307     -4.804794      0.944404
  H      -1.023452     -6.218465      2.714103
  H      -1.982278     -6.972169      1.409553
  C       0.222356     -2.445109      1.272121
  N      -0.502276     -2.404205      2.534912
  C      -1.946601     -2.502986      2.624755
  C      -2.655139     -1.722304      1.501129
  C      -4.115569     -1.526235      1.808377
  C      -4.531702     -0.493024      2.661644
  C      -5.881500     -0.330636      2.985756
  C      -6.839886     -1.197662      2.453109
  C      -6.437497     -2.218510      1.589408
  C      -5.087560     -2.382965      1.275598
  C      -6.882886     -5.998574      6.426757
  N      -6.853898     -4.680805      5.817496
  C      -6.587917     -4.580124      4.400955
  C      -7.801412     -4.982922      3.547133
  C      -8.904019     -3.946194      3.473381
  C      -9.584614     -3.779511      2.257431
  C     -10.602040     -2.834191      2.123310
  C     -10.958320     -2.031814      3.209969
  C     -10.293770     -2.192713      4.427042
  C      -9.277745     -3.142896      4.559331
  C      -3.289087     -6.679856      8.216870
  N      -3.084473     -5.256688      8.004770
  C      -2.173548     -4.839896      6.959691
  C      -0.696803     -5.023834      7.379394
  C      -0.303848     -4.039939      8.449900
  C      -0.432799     -4.357836      9.807923
  C      -0.100616     -3.426035     10.792660
  C       0.362696     -2.158541     10.431605
  C       0.495395     -1.830046      9.080479
  C       0.164329     -2.766000      8.098955
  H       0.285993     -3.436409      0.782221
  H       1.252020     -2.104648      1.452248
  H      -0.228539     -1.746486      0.556268
  H      -0.059665     -2.970222      3.257831
  H      -2.228435     -2.021488      3.574259
  H      -2.537872     -2.244729      0.540211
  H      -2.155040     -0.746424      1.409255
  H      -3.787727      0.201932      3.061629
  H      -6.188560      0.485031      3.643178
  H      -7.895454     -1.077348      2.700564
  H      -7.184328     -2.887434      1.160344
  H      -4.783351     -3.177613      0.590037
  H      -7.233767     -5.909298      7.463844
  H      -7.586219     -6.650667      5.890475
  H      -5.895583     -6.500837      6.443332
  H      -6.270322     -4.029730      6.344039
  H      -6.393979     -3.519535      4.197520
  H      -7.452817     -5.167252      2.519813
  H      -8.219133     -5.937373      3.909759
  H      -9.305654     -4.396340      1.398903
  H     -11.114026     -2.720225      1.166202
  H     -11.750194     -1.287980      3.108364
  H     -10.566808     -1.574306      5.284146
  H      -8.765976     -3.267879      5.513992
  H      -2.339954     -7.163076      8.490658
  H      -3.704247     -7.209760      7.336051
  H      -3.984463     -6.818443      9.054861
  H      -3.970704     -4.758247      7.928234
  H      -2.332538     -3.761636      6.836113
  H      -0.066408     -4.872537      6.490501
  H      -0.527260     -6.052120      7.730017
  H      -0.799191     -5.345859     10.093935
  H      -0.202326     -3.691000     11.846433
  H       0.625202     -1.430747     11.200794
  H       0.864397     -0.844717      8.790442
  H       0.277607     -2.506833      7.042484
  N      -4.047514     -3.024779      5.138821
  N      -4.510369     -2.074972      5.769412
  H      -4.308954     -1.159124      5.314979
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.178342691201
  N      -2.461685     -3.892367      2.781392
  C      -2.217821     -4.805674      1.662412
  C      -1.990017     -6.202549      2.216603
  N      -3.051045     -6.512604      3.214169
  C      -4.305441     -6.985016      2.576342
  C      -5.465179     -6.701560      3.515136
  N      -5.346698     -5.315872      3.973368
  Mo     -3.558226     -4.561722      4.280062
  N      -2.491181     -5.475056      5.638994
  C      -1.772982     -6.703649      5.294197
  C      -2.577006     -7.462909      4.256056
  H      -1.632535     -7.346140      6.176497
  H      -0.761576     -6.471146      4.912048
  H      -3.462727     -7.901168      4.735378
  H      -1.994496     -8.279102      3.797413
  H      -6.406098     -6.871546      2.973529
  H      -5.464731     -7.408209      4.365412
  H      -4.444764     -6.410959      1.649836
  H      -4.232572     -8.055152      2.317801
  H      -1.332157     -4.502505      1.087574
  H      -3.067343     -4.799591      0.954399
  H      -1.026439     -6.223387      2.743894
  H      -1.971084     -6.970720      1.425585
  C       0.235298     -2.441379      1.324963
  N      -0.503374     -2.402925      2.579718
  C      -1.948587     -2.503873      2.653577
  C      -2.645869     -1.721909      1.524133
  C      -4.109476     -1.528180      1.817438
  C      -4.533529     -0.503753      2.677128
  C      -5.885798     -0.345661      2.991947
  C      -6.839183     -1.208155      2.443130
  C      -6.428906     -2.219788      1.572450
  C      -5.076305     -2.380078      1.267775
  C      -6.890242     -6.015876      6.405883
  N      -6.869094     -4.693186      5.804253
  C      -6.601942     -4.586918      4.386705
  C      -7.817904     -4.988229      3.534296
  C      -8.916443     -3.947654      3.464411
  C      -9.575184     -3.750017      2.241151
  C     -10.584918     -2.795913      2.110491
  C     -10.955929     -2.016386      3.208663
  C     -10.314228     -2.209278      4.433499
  C      -9.306002     -3.167961      4.562134
  C      -3.268027     -6.681366      8.258047
  N      -3.074021     -5.259875      8.026509
  C      -2.183476     -4.844860      6.964581
  C      -0.697983     -5.017438      7.356974
  C      -0.291634     -4.027412      8.416869
  C      -0.387795     -4.342854      9.778170
  C      -0.044522     -3.404870     10.753184
  C       0.397301     -2.133476     10.379051
  C       0.497439     -1.807346      9.024541
  C       0.155437     -2.749526      8.052748
  H       0.301802     -3.431008      0.832227
  H       1.263716     -2.104329      1.517769
  H      -0.205878     -1.738708      0.606927
  H      -0.067565     -2.968994      3.306754
  H      -2.241542     -2.025115      3.600944
  H      -2.517307     -2.241605      0.563206
  H      -2.146244     -0.744961      1.440541
  H      -3.793461      0.187053      3.091272
  H      -6.198901      0.462600      3.655626
  H      -7.896815     -1.091158      2.683836
  H      -7.171487     -2.885412      1.131032
  H      -4.765946     -3.168091      0.577275
  H      -7.238766     -5.935267      7.444324
  H      -7.593716     -6.665525      5.866873
  H      -5.901530     -6.515338      6.413901
  H      -6.286192     -4.042950      6.332669
  H      -6.409180     -3.525566      4.185261
  H      -7.471863     -5.171046      2.505981
  H      -8.234767     -5.942718      3.897929
  H      -9.284406     -4.349029      1.373984
  H     -11.079242     -2.657383      1.147351
  H     -11.741787     -1.265838      3.110055
  H     -10.599493     -1.609191      5.299596
  H      -8.810822     -3.317065      5.522202
  H      -2.312212     -7.158894      8.518079
  H      -3.700311     -7.222653      7.392563
  H      -3.945301     -6.812962      9.111907
  H      -3.964732     -4.768052      7.960872
  H      -2.351727     -3.768360      6.838267
  H      -0.086245     -4.864101      6.455423
  H      -0.514011     -6.043783      7.706125
  H      -0.737093     -5.333986     10.074811
  H      -0.120737     -3.667935     11.809600
  H       0.668428     -1.400767     11.140592
  H       0.849434     -0.818859      8.724246
  H       0.243264     -2.492076      6.993379
  N      -4.066608     -3.034426      5.148983
  N      -4.536814     -2.088874      5.780667
  H      -4.307031     -1.167760      5.351931
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.178435766406
  N      -2.463149     -3.894026      2.801808
  C      -2.205498     -4.803576      1.682592
  C      -1.985300     -6.202859      2.234314
  N      -3.058985     -6.516102      3.217159
  C      -4.305549     -6.981987      2.559685
  C      -5.477319     -6.701299      3.483426
  N      -5.360691     -5.320009      3.954342
  Mo     -3.573175     -4.569307      4.285975
  N      -2.519004     -5.490232      5.650219
  C      -1.803721     -6.721478      5.308396
  C      -2.601518     -7.473000      4.260371
  H      -1.672260     -7.366701      6.190022
  H      -0.788356     -6.491901      4.935028
  H      -3.494953     -7.907773      4.728343
  H      -2.018732     -8.290824      3.804994
  H      -6.410413     -6.862392      2.925677
  H      -5.493587     -7.414178      4.328375
  H      -4.429722     -6.402757      1.634401
  H      -4.231902     -8.050929      2.296382
  H      -1.312476     -4.498853      1.120272
  H      -3.046556     -4.793830      0.964861
  H      -1.027993     -6.226576      2.772753
  H      -1.957182     -6.967752      1.440327
  C       0.246004     -2.434533      1.376698
  N      -0.505989     -2.398868      2.623670
  C      -1.951531     -2.503452      2.682431
  C      -2.639406     -1.720789      1.547936
  C      -4.104875     -1.526706      1.832064
  C      -4.532389     -0.506305      2.694645
  C      -5.885596     -0.349622      3.005157
  C      -6.836969     -1.209979      2.449407
  C      -6.423329     -2.217233      1.575329
  C      -5.069596     -2.375687      1.274175
  C      -6.887019     -6.022344      6.391454
  N      -6.878183     -4.698902      5.789165
  C      -6.615163     -4.595052      4.368726
  C      -7.836334     -5.001094      3.524105
  C      -8.929534     -3.955779      3.452395
  C      -9.571404     -3.737992      2.223730
  C     -10.573061     -2.775386      2.092427
  C     -10.953260     -2.008116      3.195917
  C     -10.329597     -2.222360      4.426704
  C      -9.329761     -3.189458      4.555899
  C      -3.258895     -6.676845      8.295055
  N      -3.067750     -5.258477      8.043857
  C      -2.192925     -4.850340      6.967456
  C      -0.701008     -5.016584      7.336427
  C      -0.280427     -4.020160      8.384713
  C      -0.347191     -4.330499      9.748915
  C       0.008503     -3.385975     10.713067
  C       0.433639     -2.113025     10.325092
  C       0.504735     -1.791922      8.967567
  C       0.150410     -2.740637      8.006630
  H       0.316216     -3.422558      0.881362
  H       1.272796     -2.099849      1.581602
  H      -0.186371     -1.728450      0.656552
  H      -0.076239     -2.964321      3.354750
  H      -2.255142     -2.027895      3.627894
  H      -2.503268     -2.239651      0.587601
  H      -2.139098     -0.743729      1.469356
  H      -3.793995      0.182092      3.115831
  H      -6.201290      0.455231      3.671740
  H      -7.895432     -1.094276      2.687571
  H      -7.164064     -2.881535      1.128799
  H      -4.756777     -3.160800      0.581431
  H      -7.226929     -5.943213      7.432748
  H      -7.593493     -6.673856      5.858485
  H      -5.896355     -6.518038      6.389062
  H      -6.293066     -4.046641      6.312795
  H      -6.427029     -3.533553      4.163481
  H      -7.496066     -5.191469      2.495331
  H      -8.252055     -5.952055      3.897841
  H      -9.273680     -4.328096      1.352860
  H     -11.053868     -2.620936      1.124886
  H     -11.732649     -1.250916      3.096966
  H     -10.623048     -1.632487      5.297042
  H      -8.847114     -3.354358      5.519860
  H      -2.299801     -7.153796      8.543560
  H      -3.709034     -7.227301      7.444736
  H      -3.920349     -6.796896      9.163068
  H      -3.959863     -4.768021      7.987477
  H      -2.366070     -3.775229      6.836683
  H      -0.105317     -4.864609      6.423932
  H      -0.507372     -6.041094      7.685732
  H      -0.682891     -5.322939     10.056912
  H      -0.044894     -3.645067     11.771846
  H       0.714486     -1.375185     11.078096
  H       0.843640     -0.802208      8.656455
  H       0.215618     -2.487083      6.944636
  N      -4.085915     -3.045922      5.159443
  N      -4.564098     -2.106184      5.793845
  H      -4.305963     -1.179524      5.394693
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.178498060317
  N      -2.458842     -3.896231      2.821957
  C      -2.184935     -4.802585      1.703603
  C      -1.977027     -6.204659      2.253506
  N      -3.066825     -6.518128      3.218454
  C      -4.304161     -6.975479      2.538127
  C      -5.489285     -6.697835      3.444814
  N      -5.373968     -5.322218      3.931899
  Mo     -3.587635     -4.575322      4.288675
  N      -2.549273     -5.503210      5.660608
  C      -1.840421     -6.739848      5.324437
  C      -2.631116     -7.481775      4.264753
  H      -1.723292     -7.388053      6.205974
  H      -0.819126     -6.517214      4.963161
  H      -3.534543     -7.910096      4.719326
  H      -2.049381     -8.303373      3.814852
  H      -6.413628     -6.847915      2.869545
  H      -5.524190     -7.418718      4.282390
  H      -4.410879     -6.389737      1.614835
  H      -4.229605     -8.042849      2.268731
  H      -1.281977     -4.497953      1.157596
  H      -3.014494     -4.787446      0.972857
  H      -1.027682     -6.233499      2.805548
  H      -1.939350     -6.966592      1.457018
  C       0.265501     -2.430789      1.431091
  N      -0.501594     -2.395788      2.668992
  C      -1.947232     -2.503843      2.711051
  C      -2.623956     -1.721157      1.569931
  C      -4.092090     -1.529310      1.841268
  C      -4.527097     -0.514149      2.706114
  C      -5.882178     -0.362033      3.009708
  C      -6.828520     -1.221855      2.444500
  C      -6.407544     -2.223145      1.567238
  C      -5.051717     -2.377118      1.272958
  C      -6.884556     -6.045822      6.368610
  N      -6.890612     -4.718672      5.774081
  C      -6.628736     -4.603808      4.353401
  C      -7.853319     -5.006622      3.510403
  C      -8.943464     -3.958013      3.448301
  C      -9.570764     -3.710292      2.217926
  C     -10.567991     -2.741638      2.097109
  C     -10.958146     -1.998427      3.213458
  C     -10.349490     -2.243043      4.446239
  C      -9.354648     -3.216416      4.564855
  C      -3.256357     -6.668637      8.328096
  N      -3.067347     -5.253314      8.058214
  C      -2.205851     -4.853116      6.969256
  C      -0.709104     -5.014467      7.318473
  C      -0.274778     -4.009372      8.352701
  C      -0.308531     -4.312114      9.719766
  C       0.059507     -3.358452     10.670366
  C       0.464099     -2.083936     10.265829
  C       0.502344     -1.770398      8.905163
  C       0.135865     -2.728168      7.957931
  H       0.341384     -3.418258      0.935736
  H       1.289680     -2.096721      1.649256
  H      -0.157504     -1.723622      0.706327
  H      -0.078939     -2.959445      3.405431
  H      -2.262905     -2.031282      3.653789
  H      -2.476890     -2.238738      0.610593
  H      -2.123953     -0.743391      1.497816
  H      -3.792699      0.172934      3.136275
  H      -6.203336      0.438425      3.678932
  H      -7.888458     -1.110069      2.678091
  H      -7.143850     -2.887218      1.113091
  H      -4.733352     -3.158432      0.578407
  H      -7.218432     -5.974790      7.412297
  H      -7.590589     -6.698774      5.836623
  H      -5.890286     -6.534235      6.356473
  H      -6.312236     -4.063198      6.301114
  H      -6.444800     -3.540087      4.156223
  H      -7.518405     -5.192711      2.479340
  H      -8.266648     -5.958847      3.883288
  H      -9.265558     -4.282284      1.337591
  H     -11.037471     -2.563985      1.127998
  H     -11.733739     -1.236292      3.123037
  H     -10.651463     -1.672237      5.326347
  H      -8.882300     -3.404542      5.529743
  H      -2.294778     -7.144578      8.568647
  H      -3.721203     -7.228220      7.491893
  H      -3.905128     -6.776907      9.207147
  H      -3.960494     -4.764027      8.008014
  H      -2.382363     -3.779125      6.832834
  H      -0.127414     -4.866778      6.396205
  H      -0.508247     -6.036654      7.670739
  H      -0.627519     -5.305831     10.041393
  H       0.031780     -3.611539     11.731602
  H       0.754507     -1.339095     11.008314
  H       0.825302     -0.779604      8.580732
  H       0.175340     -2.480543      6.893198
  N      -4.103362     -3.053665      5.163803
  N      -4.588720     -2.117905      5.798519
  H      -4.306800     -1.187958      5.424945
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.178540511602
  N      -2.455825     -3.899379      2.841576
  C      -2.164738     -4.803127      1.724870
  C      -1.967145     -6.207646      2.273159
  N      -3.073081     -6.522280      3.219272
  C      -4.300064     -6.972307      2.515327
  C      -5.498865     -6.697678      3.404213
  N      -5.386019     -5.326988      3.905678
  Mo     -3.601518     -4.583972      4.290535
  N      -2.577853     -5.518121      5.669863
  C      -1.876455     -6.760732      5.340265
  C      -2.659575     -7.492496      4.268510
  H      -1.775741     -7.412121      6.221631
  H      -0.848747     -6.546123      4.992522
  H      -3.573347     -7.913612      4.709038
  H      -2.079328     -8.318395      3.824602
  H      -6.414053     -6.837919      2.811989
  H      -5.551303     -7.425463      4.234779
  H      -4.388954     -6.380327      1.594254
  H      -4.223214     -8.038058      2.240330
  H      -1.252847     -4.497395      1.194884
  H      -2.983035     -4.784532      0.981829
  H      -1.026285     -6.240497      2.839131
  H      -1.918349     -6.966567      1.474340
  C       0.280347     -2.428434      1.481066
  N      -0.499670     -2.392490      2.710974
  C      -1.944806     -2.505014      2.739133
  C      -2.613314     -1.721935      1.593139
  C      -4.081999     -1.525772      1.859238
  C      -4.515695     -0.508352      2.722097
  C      -5.870297     -0.353481      3.025527
  C      -6.818155     -1.213205      2.462588
  C      -6.398722     -2.216142      1.586651
  C      -5.043112     -2.372506      1.291937
  C      -6.879380     -6.071491      6.346952
  N      -6.895916     -4.741956      5.757783
  C      -6.641607     -4.618118      4.335150
  C      -7.871113     -5.021393      3.497793
  C      -8.955345     -3.966912      3.440203
  C      -9.572377     -3.698297      2.209181
  C     -10.561520     -2.720581      2.094382
  C     -10.953877     -1.989405      3.217870
  C     -10.356020     -2.255393      4.451669
  C      -9.369641     -3.237791      4.564192
  C      -3.259794     -6.662098      8.353449
  N      -3.068924     -5.249680      8.069214
  C      -2.218115     -4.857639      6.969756
  C      -0.717700     -5.014637      7.302695
  C      -0.271909     -3.998191      8.320772
  C      -0.273205     -4.290335      9.690413
  C       0.105432     -3.325276     10.625446
  C       0.488204     -2.050037     10.202421
  C       0.494230     -1.747077      8.838793
  C       0.117336     -2.716088      7.907352
  H       0.363491     -3.416623      0.988487
  H       1.301422     -2.092012      1.709830
  H      -0.135943     -1.723300      0.750338
  H      -0.082140     -2.952274      3.453098
  H      -2.270748     -2.036305      3.680015
  H      -2.462376     -2.240735      0.635114
  H      -2.110229     -0.745612      1.522441
  H      -3.780329      0.177976      3.151728
  H      -6.190059      0.448674      3.693374
  H      -7.877732     -1.100156      2.697294
  H      -7.135949     -2.880202      1.133910
  H      -4.726348     -3.155663      0.598713
  H      -7.192854     -6.002090      7.396993
  H      -7.597473     -6.721623      5.827502
  H      -5.885853     -6.561117      6.314565
  H      -6.314409     -4.088320      6.283747
  H      -6.464454     -3.552141      4.144078
  H      -7.543258     -5.210628      2.465185
  H      -8.283554     -5.971642      3.876143
  H      -9.266011     -4.261704      1.323711
  H     -11.022868     -2.526587      1.124506
  H     -11.722852     -1.220057      3.132293
  H     -10.660612     -1.694392      5.337192
  H      -8.904169     -3.442039      5.529192
  H      -2.296589     -7.140899      8.581310
  H      -3.743289     -7.225792      7.530839
  H      -3.893603     -6.759294      9.244666
  H      -3.961287     -4.758170      8.026630
  H      -2.397022     -3.784814      6.826834
  H      -0.148046     -4.873633      6.371796
  H      -0.510428     -6.033431      7.661101
  H      -0.574119     -5.284741     10.027244
  H       0.103046     -3.570051     11.688993
  H       0.786789     -1.296407     10.932736
  H       0.800511     -0.755905      8.499638
  H       0.131736     -2.476771      6.840002
  N      -4.120772     -3.064945      5.169048
  N      -4.612336     -2.134548      5.806706
  H      -4.308066     -1.201440      5.460073
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.178561323027
  N      -2.450153     -3.898397      2.853408
  C      -2.150147     -4.800251      1.737203
  C      -1.960270     -6.206650      2.283346
  N      -3.075057     -6.521354      3.218980
  C      -4.297228     -6.966028      2.503019
  C      -5.502703     -6.693315      3.383432
  N      -5.390273     -5.325878      3.894210
  Mo     -3.606311     -4.586390      4.292010
  N      -2.590363     -5.524779      5.674601
  C      -1.893833     -6.770566      5.347734
  C      -2.673098     -7.495737      4.268875
  H      -1.803680     -7.424768      6.228279
  H      -0.862225     -6.560973      5.008569
  H      -3.591911     -7.913364      4.702157
  H      -2.093972     -8.323692      3.827323
  H      -6.413603     -6.827842      2.783337
  H      -5.563540     -7.425779      4.209228
  H      -4.377260     -6.369346      1.584142
  H      -4.219558     -8.030531      2.223564
  H      -1.232588     -4.494588      1.217311
  H      -2.961208     -4.778250      0.986330
  H      -1.024367     -6.243570      2.857122
  H      -1.906387     -6.963334      1.482721
  C       0.290164     -2.421016      1.507119
  N      -0.496075     -2.385702      2.733209
  C      -1.940648     -2.502561      2.754630
  C      -2.605736     -1.720480      1.605616
  C      -4.076185     -1.529062      1.864471
  C      -4.517367     -0.512474      2.724595
  C      -5.873787     -0.362365      3.022098
  C      -6.816164     -1.225764      2.455509
  C      -6.389285     -2.227622      1.581999
  C      -5.031793     -2.379630      1.293698
  C      -6.873998     -6.083245      6.337385
  N      -6.900084     -4.753232      5.750990
  C      -6.646989     -4.621056      4.329134
  C      -7.877245     -5.020876      3.490999
  C      -8.961120     -3.965510      3.440265
  C      -9.576895     -3.687041      2.210865
  C     -10.565824     -2.708290      2.102809
  C     -10.958896     -1.985767      3.231592
  C     -10.362025     -2.261260      4.463800
  C      -9.376006     -3.244738      4.569526
  C      -3.271917     -6.656529      8.363056
  N      -3.073955     -5.245813      8.074036
  C      -2.223887     -4.861308      6.971073
  C      -0.723618     -5.022934      7.300986
  C      -0.270222     -3.998792      8.307837
  C      -0.257222     -4.281133      9.679321
  C       0.128682     -3.308505     10.603644
  C       0.504350     -2.035530     10.167843
  C       0.495880     -1.742255      8.802042
  C       0.111791     -2.718694      7.881465
  H       0.380136     -3.409784      1.017038
  H       1.308533     -2.079597      1.740513
  H      -0.125280     -1.719284      0.772637
  H      -0.080022     -2.942791      3.478179
  H      -2.272646     -2.035955      3.694307
  H      -2.448188     -2.238380      0.648201
  H      -2.104954     -0.742825      1.537782
  H      -3.786339      0.176673      3.157025
  H      -6.199154      0.439010      3.688128
  H      -7.877131     -1.116657      2.685667
  H      -7.121994     -2.894483      1.126099
  H      -4.709274     -3.162205      0.602478
  H      -7.182038     -6.016199      7.389212
  H      -7.591271     -6.737040      5.821272
  H      -5.877696     -6.567098      6.300482
  H      -6.325656     -4.095937      6.280170
  H      -6.471609     -3.553459      4.146082
  H      -7.552212     -5.206413      2.456942
  H      -8.289002     -5.972400      3.866828
  H      -9.270085     -4.243782      1.321347
  H     -11.026241     -2.506699      1.134039
  H     -11.727581     -1.215528      3.151464
  H     -10.667238     -1.706834      5.353245
  H      -8.911042     -3.456497      5.533110
  H      -2.310039     -7.140292      8.585673
  H      -3.764903     -7.219111      7.545352
  H      -3.900528     -6.747248      9.258614
  H      -3.963603     -4.749211      8.033050
  H      -2.398446     -3.788335      6.824017
  H      -0.156102     -4.892436      6.367148
  H      -0.519727     -6.039340      7.667932
  H      -0.552268     -5.273752     10.026530
  H       0.137426     -3.545648     11.668891
  H       0.808538     -1.276165     10.889852
  H       0.796628     -0.752972      8.452601
  H       0.114765     -2.486891      6.812288
  N      -4.127149     -3.068431      5.171819
  N      -4.621427     -2.140225      5.810545
  H      -4.311157     -1.206090      5.472421
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.178573825036
  N      -2.447131     -3.897774      2.857120
  C      -2.144106     -4.799004      1.741058
  C      -1.956851     -6.206115      2.285939
  N      -3.074320     -6.521439      3.218175
  C      -4.295409     -6.964391      2.498963
  C      -5.502570     -6.692455      3.377541
  N      -5.389872     -5.326037      3.891350
  Mo     -3.605775     -4.588437      4.292508
  N      -2.589799     -5.527907      5.674876
  C      -1.896337     -6.775362      5.348886
  C      -2.675064     -7.497553      4.267599
  H      -1.811655     -7.431240      6.228851
  H      -0.862877     -6.568844      5.013662
  H      -3.595010     -7.914244      4.699303
  H      -2.096799     -8.326158      3.826124
  H      -6.412721     -6.825537      2.776077
  H      -5.564746     -7.426526      4.201808
  H      -4.373317     -6.365543      1.581252
  H      -4.217211     -8.028274      2.217505
  H      -1.224444     -4.493047      1.225119
  H      -2.952232     -4.776041      0.987007
  H      -1.022752     -6.244847      2.862475
  H      -1.901211     -6.961593      1.484299
  C       0.291866     -2.418630      1.511372
  N      -0.494617     -2.382146      2.737325
  C      -1.938704     -2.501366      2.759055
  C      -2.605048     -1.719058      1.610582
  C      -4.075652     -1.528961      1.869029
  C      -4.518297     -0.511339      2.727306
  C      -5.875167     -0.361505      3.023004
  C      -6.816495     -1.226019      2.456380
  C      -6.388098     -2.229302      1.585244
  C      -5.030163     -2.381189      1.298951
  C      -6.875442     -6.090804      6.335457
  N      -6.899777     -4.760667      5.750429
  C      -6.647519     -4.623238      4.329294
  C      -7.876893     -5.020142      3.489310
  C      -8.960626     -3.964202      3.440825
  C      -9.580454     -3.687741      2.212977
  C     -10.569189     -2.708646      2.106475
  C     -10.957878     -1.983523      3.235125
  C     -10.356674     -2.256649      4.465727
  C      -9.370702     -3.240340      4.569889
  C      -3.281924     -6.656966      8.358215
  N      -3.077161     -5.246214      8.072824
  C      -2.223485     -4.864738      6.971063
  C      -0.724652     -5.029981      7.305572
  C      -0.270830     -3.999992      8.306281
  C      -0.254569     -4.275319      9.679030
  C       0.131866     -3.297319     10.597624
  C       0.504741     -2.026123     10.154555
  C       0.492815     -1.739812      8.787212
  C       0.108155     -2.721460      7.872522
  H       0.387360     -3.409092      1.025798
  H       1.308345     -2.070523      1.743280
  H      -0.127292     -1.722685      0.773544
  H      -0.076845     -2.936153      3.483690
  H      -2.271375     -2.036078      3.699162
  H      -2.447139     -2.236321      0.652846
  H      -2.104916     -0.741110      1.542892
  H      -3.788085      0.178860      3.159344
  H      -6.201598      0.440773      3.687421
  H      -7.877821     -1.117181      2.684802
  H      -7.119990     -2.897231      1.129523
  H      -4.706424     -3.164692      0.609371
  H      -7.177208     -6.022490      7.389057
  H      -7.596836     -6.743299      5.823457
  H      -5.880337     -6.577043      6.294690
  H      -6.326554     -4.104405      6.282102
  H      -6.471828     -3.554767      4.151688
  H      -7.552026     -5.203935      2.454940
  H      -8.289936     -5.972124      3.862728
  H      -9.276868     -4.246051      1.323330
  H     -11.032724     -2.508596      1.138859
  H     -11.726415     -1.213018      3.156196
  H     -10.658242     -1.699987      5.355021
  H      -8.902749     -3.450479      5.532381
  H      -2.321589     -7.145558      8.576677
  H      -3.779605     -7.214515      7.539813
  H      -3.908875     -6.747304      9.254963
  H      -3.964152     -4.744850      8.031777
  H      -2.394297     -3.791371      6.822310
  H      -0.153920     -4.907882      6.372513
  H      -0.524993     -6.044212      7.680740
  H      -0.547447     -5.266541     10.031969
  H       0.143156     -3.529015     11.664051
  H       0.809348     -1.262651     10.872050
  H       0.791362     -0.751919      8.431988
  H       0.108399     -2.494928      6.802155
  N      -4.126910     -3.071182      5.173679
  N      -4.620360     -2.144021      5.814624
  H      -4.311620     -1.209543      5.475915
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.178579321423
  N      -2.446127     -3.897614      2.863375
  C      -2.140588     -4.797668      1.746957
  C      -1.956129     -6.205780      2.289958
  N      -3.075996     -6.522280      3.218921
  C      -4.296065     -6.962739      2.496497
  C      -5.504707     -6.691298      3.373184
  N      -5.391855     -5.325805      3.889392
  Mo     -3.607596     -4.591080      4.295034
  N      -2.592912     -5.533126      5.677013
  C      -1.901338     -6.781426      5.350844
  C      -2.679443     -7.500720      4.267130
  H      -1.820212     -7.438906      6.229999
  H      -0.866651     -6.576661      5.018388
  H      -3.600402     -7.917191      4.696904
  H      -2.101545     -8.329245      3.825012
  H      -6.413782     -6.822951      2.769850
  H      -5.568847     -7.426686      4.196157
  H      -4.371460     -6.361774      1.579962
  H      -4.218204     -8.026097      2.213056
  H      -1.218858     -4.491693      1.234749
  H      -2.946013     -4.772958      0.990073
  H      -1.023651     -6.246543      2.868972
  H      -1.898933     -6.959675      1.486918
  C       0.292829     -2.415563      1.521429
  N      -0.495218     -2.379440      2.746414
  C      -1.939034     -2.500604      2.766713
  C      -2.605269     -1.717700      1.618555
  C      -4.076240     -1.528859      1.875602
  C      -4.520450     -0.512679      2.734768
  C      -5.877849     -0.363385      3.028220
  C      -6.818127     -1.226825      2.458249
  C      -6.388108     -2.229081      1.586655
  C      -5.029609     -2.380602      1.302813
  C      -6.873273     -6.089060      6.334096
  N      -6.901588     -4.759783      5.747826
  C      -6.649680     -4.622561      4.326828
  C      -7.878652     -5.019487      3.486903
  C      -8.962116     -3.963269      3.436672
  C      -9.582631     -3.689927      2.208464
  C     -10.571246     -2.710926      2.099992
  C     -10.959033     -1.982666      3.226906
  C     -10.356935     -2.252508      4.457808
  C      -9.371087     -3.236095      4.563955
  C      -3.280063     -6.658761      8.363822
  N      -3.075108     -5.248475      8.075994
  C      -2.223513     -4.869209      6.971528
  C      -0.724151     -5.034725      7.303610
  C      -0.268220     -4.001155      8.299778
  C      -0.244738     -4.273184      9.673015
  C       0.143408     -3.291965     10.587509
  C       0.510806     -2.020886     10.139720
  C       0.491661     -1.737830      8.771735
  C       0.105326     -2.722619      7.861199
  H       0.392797     -3.406739      1.038211
  H       1.307706     -2.062868      1.753496
  H      -0.128363     -1.723028      0.781578
  H      -0.076944     -2.931714      3.493850
  H      -2.273103     -2.036511      3.706959
  H      -2.446159     -2.233840      0.660365
  H      -2.105874     -0.739301      1.552281
  H      -3.791044      0.176769      3.169366
  H      -6.205528      0.437781      3.693365
  H      -7.879942     -1.118017      2.684346
  H      -7.119204     -2.896441      1.128765
  H      -4.704461     -3.163133      0.612787
  H      -7.172898     -6.020254      7.388277
  H      -7.593460     -6.744500      5.824173
  H      -5.876712     -6.572457      6.292318
  H      -6.331250     -4.101118      6.279542
  H      -6.473337     -3.554145      4.149502
  H      -7.553836     -5.204796      2.452808
  H      -8.292597     -5.970777      3.861252
  H      -9.279559     -4.250350      1.319970
  H     -11.035310     -2.513305      1.132131
  H     -11.727473     -1.212231      3.146413
  H     -10.657565     -1.693236      5.345768
  H      -8.902588     -3.443694      5.526777
  H      -2.319112     -7.147749      8.578502
  H      -3.781558     -7.216733      7.548082
  H      -3.903109     -6.747654      9.263464
  H      -3.961629     -4.746140      8.036632
  H      -2.393782     -3.795901      6.821924
  H      -0.154587     -4.916644      6.369315
  H      -0.524454     -6.047515      7.682623
  H      -0.533458     -5.264315     10.029635
  H       0.160287     -3.521128     11.654399
  H       0.816798     -1.254913     10.853936
  H       0.785804     -0.749957      8.412792
  H       0.099966     -2.498421      6.790349
  N      -4.129849     -3.075389      5.178158
  N      -4.624209     -2.150043      5.821211
  H      -4.312969     -1.214731      5.487050
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.178583384628
  N      -2.446260     -3.896925      2.867542
  C      -2.140592     -4.796272      1.750561
  C      -1.956763     -6.204920      2.292233
  N      -3.076866     -6.522624      3.220585
  C      -4.297006     -6.961919      2.497682
  C      -5.505514     -6.690466      3.374495
  N      -5.392529     -5.324932      3.890582
  Mo     -3.607914     -4.592501      4.297977
  N      -2.592230     -5.535961      5.678748
  C      -1.901925     -6.784727      5.352018
  C      -2.680414     -7.502480      4.267438
  H      -1.822295     -7.443067      6.230695
  H      -0.866752     -6.580982      5.020521
  H      -3.601303     -7.919406      4.696976
  H      -2.102758     -8.330505      3.824070
  H      -6.414590     -6.822359      2.771244
  H      -5.569520     -7.425771      4.197613
  H      -4.372036     -6.360021      1.581713
  H      -4.219635     -8.025081      2.213398
  H      -1.218240     -4.490226      1.239457
  H      -2.945282     -4.770585      0.992930
  H      -1.024580     -6.246644      2.871655
  H      -1.899370     -6.957799      1.488236
  C       0.291729     -2.414691      1.525918
  N      -0.496837     -2.376968      2.750517
  C      -1.940391     -2.499593      2.770854
  C      -2.607270     -1.717054      1.622860
  C      -4.078466     -1.529102      1.879095
  C      -4.523606     -0.514862      2.739999
  C      -5.881431     -0.365604      3.031468
  C      -6.821145     -1.227037      2.457625
  C      -6.390142     -2.227659      1.584573
  C      -5.031212     -2.379229      1.302804
  C      -6.878216     -6.087031      6.332600
  N      -6.904382     -4.757644      5.746459
  C      -6.650727     -4.620742      4.325766
  C      -7.878132     -5.017463      3.484194
  C      -8.962025     -3.961772      3.432181
  C      -9.584257     -3.692893      2.203846
  C     -10.573563     -2.714820      2.093402
  C     -10.960218     -1.982922      3.218346
  C     -10.356231     -2.248234      4.449294
  C      -9.369732     -3.230982      4.557447
  C      -3.276126     -6.660033      8.366969
  N      -3.070926     -5.249986      8.078281
  C      -2.220844     -4.871792      6.972036
  C      -0.721033     -5.037355      7.302640
  C      -0.264244     -4.002305      8.297022
  C      -0.236546     -4.273791      9.670260
  C       0.152232     -3.291571     10.583418
  C       0.516131     -2.020035     10.134222
  C       0.492854     -1.737509      8.766160
  C       0.105847     -2.723256      7.856965
  H       0.397064     -3.407755      1.047724
  H       1.304719     -2.055263      1.755989
  H      -0.133296     -1.728226      0.782638
  H      -0.077413     -2.926042      3.499620
  H      -2.274800     -2.035598      3.711085
  H      -2.447665     -2.232745      0.664502
  H      -2.108537     -0.738294      1.557085
  H      -3.794628      0.173192      3.177543
  H      -6.209896      0.434105      3.697970
  H      -7.883377     -1.117857      2.681611
  H      -7.120911     -2.893536      1.123983
  H      -4.705072     -3.160310      0.611594
  H      -7.177439     -6.017989      7.386857
  H      -7.599038     -6.741670      5.822517
  H      -5.882223     -6.571789      6.290651
  H      -6.334404     -4.099444      6.279152
  H      -6.473094     -3.552586      4.148108
  H      -7.551780     -5.202599      2.450561
  H      -8.292871     -5.968770      3.857663
  H      -9.281870     -4.255794      1.316714
  H     -11.039077     -2.520710      1.125526
  H     -11.729230     -1.213224      3.136266
  H     -10.655776     -1.686081      5.335785
  H      -8.900193     -3.435156      5.520531
  H      -2.314829     -7.149660      8.578583
  H      -3.780389     -7.217732      7.552787
  H      -3.896245     -6.748470      9.268685
  H      -3.957228     -4.747124      8.039943
  H      -2.391022     -3.798458      6.822549
  H      -0.151788     -4.921352      6.367934
  H      -0.521283     -6.049359      7.683669
  H      -0.522636     -5.265345     10.027839
  H       0.172348     -3.520383     11.650325
  H       0.822700     -1.253236     10.847286
  H       0.784274     -0.749221      8.406172
  H       0.097410     -2.499268      6.786094
  N      -4.130899     -3.078170      5.182846
  N      -4.625217     -2.154427      5.828337
  H      -4.312894     -1.218424      5.497182
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.178587565144
  N      -2.446889     -3.896148      2.874557
  C      -2.139435     -4.794576      1.757247
  C      -1.956944     -6.203911      2.297569
  N      -3.078656     -6.522983      3.223601
  C      -4.297946     -6.960191      2.498058
  C      -5.507502     -6.689059      3.373384
  N      -5.394817     -5.324055      3.890921
  Mo     -3.610072     -4.594136      4.302249
  N      -2.594664     -5.539614      5.682429
  C      -1.906365     -6.789455      5.355786
  C      -2.684432     -7.504851      4.269325
  H      -1.829343     -7.448602      6.234128
  H      -0.870285     -6.587431      5.026119
  H      -3.606195     -7.921627      4.697129
  H      -2.106987     -8.332654      3.825274
  H      -6.415659     -6.820321      2.768601
  H      -5.573032     -7.424854      4.195935
  H      -4.370949     -6.356799      1.582923
  H      -4.221185     -8.023021      2.212322
  H      -1.215701     -4.488448      1.248609
  H      -2.942365     -4.767628      0.997817
  H      -1.025784     -6.246652      2.878546
  H      -1.898250     -6.955602      1.492535
  C       0.292037     -2.413927      1.537741
  N      -0.499301     -2.373736      2.760455
  C      -1.942622     -2.498259      2.778463
  C      -2.608655     -1.716700      1.629385
  C      -4.080362     -1.529185      1.883390
  C      -4.526593     -0.517977      2.747209
  C      -5.884921     -0.368408      3.035902
  C      -6.824100     -1.226423      2.456176
  C      -6.392006     -2.224244      1.580412
  C      -5.032517     -2.376165      1.301459
  C      -6.884898     -6.085272      6.328908
  N      -6.910181     -4.755629      5.743044
  C      -6.653611     -4.619091      4.322774
  C      -7.879103     -5.016071      3.478863
  C      -8.964107     -3.961621      3.425175
  C      -9.585454     -3.694513      2.196004
  C     -10.575768     -2.717673      2.083792
  C     -10.964370     -1.985251      3.207755
  C     -10.361225     -2.248840      4.439472
  C      -9.373716     -3.230389      4.549406
  C      -3.270915     -6.658504      8.374359
  N      -3.064535     -5.249240      8.082930
  C      -2.218111     -4.873628      6.972918
  C      -0.717272     -5.039624      7.298833
  C      -0.256904     -4.003371      8.290435
  C      -0.221301     -4.274475      9.663554
  C       0.170624     -3.291394     10.574451
  C       0.529774     -2.019311     10.123050
  C       0.498647     -1.737139      8.755052
  C       0.108554     -2.723755      7.848116
  H       0.404132     -3.409336      1.065983
  H       1.302489     -2.046963      1.767174
  H      -0.135837     -1.734653      0.789518
  H      -0.079919     -2.918756      3.512541
  H      -2.278978     -2.034367      3.718050
  H      -2.447617     -2.232359      0.671271
  H      -2.110372     -0.737634      1.564213
  H      -3.798063      0.167604      3.189371
  H      -6.214266      0.428960      3.704777
  H      -7.886781     -1.116734      2.677750
  H      -7.122464     -2.887512      1.115537
  H      -4.705330     -3.154921      0.608096
  H      -7.186243     -6.016795      7.382554
  H      -7.604394     -6.739891      5.816927
  H      -5.888727     -6.569885      6.288464
  H      -6.342004     -4.097028      6.277171
  H      -6.474968     -3.551177      4.144470
  H      -7.550531     -5.199884      2.445679
  H      -8.293731     -5.968094      3.850652
  H      -9.281447     -4.257605      1.309539
  H     -11.040627     -2.524915      1.115330
  H     -11.734207     -1.216545      3.124244
  H     -10.662150     -1.686308      5.325265
  H      -8.905114     -3.433207      5.513227
  H      -2.309535     -7.149878      8.581570
  H      -3.780506     -7.216160      7.563476
  H      -3.886321     -6.744669      9.279512
  H      -3.950375     -4.745388      8.046802
  H      -2.388116     -3.800296      6.822952
  H      -0.150484     -4.925752      6.362385
  H      -0.517022     -6.051060      7.681163
  H      -0.503674     -5.266539     10.022720
  H       0.196891     -3.519988     11.641275
  H       0.838792     -1.251737     10.834233
  H       0.786343     -0.748362      8.393393
  H       0.094120     -2.499827      6.777287
  N      -4.134277     -3.081562      5.189062
  N      -4.629645     -2.160153      5.837210
  H      -4.314451     -1.223071      5.512108
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.178589935445
  N      -2.447951     -3.895107      2.878877
  C      -2.139796     -4.793032      1.761296
  C      -1.956931     -6.202605      2.300990
  N      -3.079141     -6.522824      3.226043
  C      -4.297998     -6.959120      2.499183
  C      -5.508095     -6.688141      3.373713
  N      -5.395849     -5.323181      3.891690
  Mo     -3.611046     -4.594682      4.305467
  N      -2.594968     -5.541120      5.685022
  C      -1.907954     -6.791658      5.358478
  C      -2.685853     -7.505760      4.271066
  H      -1.832181     -7.451067      6.236741
  H      -0.871423     -6.590675      5.029617
  H      -3.608066     -7.922508      4.697914
  H      -2.108473     -8.333366      3.826581
  H      -6.415782     -6.819453      2.768237
  H      -5.574231     -7.423876      4.196259
  H      -4.370128     -6.355168      1.584355
  H      -4.221579     -8.021823      2.212832
  H      -1.215841     -4.486547      1.253246
  H      -2.942379     -4.765812      1.001533
  H      -1.026099     -6.245176      2.882487
  H      -1.897354     -6.953766      1.495518
  C       0.291319     -2.413222      1.545083
  N      -0.502233     -2.369967      2.766226
  C      -1.945309     -2.496598      2.782499
  C      -2.610852     -1.717069      1.631850
  C      -4.083069     -1.530436      1.883816
  C      -4.530709     -0.521759      2.749831
  C      -5.889514     -0.372480      3.036184
  C      -6.827841     -1.228228      2.451802
  C      -6.394355     -2.223518      1.573857
  C      -5.034352     -2.375163      1.297251
  C      -6.891555     -6.082201      6.326579
  N      -6.914435     -4.752598      5.740221
  C      -6.655169     -4.617419      4.320225
  C      -7.879428     -5.014633      3.474552
  C      -8.965386     -3.961208      3.420226
  C      -9.586503     -3.695124      2.190719
  C     -10.577837     -2.719409      2.077822
  C     -10.967783     -1.987127      3.201435
  C     -10.365021     -2.249864      4.433495
  C      -9.376503     -3.230363      4.544134
  C      -3.267854     -6.654864      8.379088
  N      -3.058876     -5.246388      8.085918
  C      -2.214462     -4.873447      6.973387
  C      -0.713175     -5.040608      7.296484
  C      -0.250229     -4.005061      8.287620
  C      -0.210729     -4.277523      9.660368
  C       0.183507     -3.295333     10.571194
  C       0.541099     -2.022705     10.120081
  C       0.506097     -1.739155      8.752471
  C       0.113684     -2.724919      7.845587
  H       0.409327     -3.410982      1.079780
  H       1.299518     -2.039424      1.773500
  H      -0.139112     -1.740916      0.792067
  H      -0.083020     -2.910890      3.521268
  H      -2.283348     -2.032344      3.721256
  H      -2.448402     -2.233382      0.674381
  H      -2.113314     -0.737614      1.566340
  H      -3.802888      0.162331      3.195493
  H      -6.219955      0.422932      3.706838
  H      -7.890898     -1.118742      2.671651
  H      -7.124195     -2.884943      1.105394
  H      -4.706018     -3.151956      0.602196
  H      -7.195783     -6.013335      7.379349
  H      -7.610407     -6.736074      5.812732
  H      -5.895840     -6.567864      6.288604
  H      -6.346480     -4.094195      6.274901
  H      -6.475855     -3.549814      4.140777
  H      -7.549080     -5.196852      2.441612
  H      -8.293631     -5.967438      3.844696
  H      -9.281487     -4.258130      1.304555
  H     -11.042487     -2.527389      1.109116
  H     -11.738406     -1.219269      3.117324
  H     -10.667032     -1.687583      5.319082
  H      -8.908401     -3.432488      5.508312
  H      -2.307163     -7.148777      8.583468
  H      -3.781774     -7.211743      7.570430
  H      -3.880299     -6.738708      9.286474
  H      -3.943828     -4.740830      8.051275
  H      -2.383623     -3.800064      6.822666
  H      -0.147865     -4.927295      6.359069
  H      -0.513229     -6.052245      7.678455
  H      -0.491889     -5.270062     10.019185
  H       0.212764     -3.525032     11.637701
  H       0.851886     -1.255730     10.831134
  H       0.792588     -0.749925      8.391110
  H       0.096258     -2.499791      6.775051
  N      -4.135796     -3.083430      5.193931
  N      -4.631592     -2.164042      5.844684
  H      -4.314439     -1.225989      5.524489
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.178591886678
  N      -2.449060     -3.894136      2.882741
  C      -2.139701     -4.791586      1.765034
  C      -1.956805     -6.201369      2.304321
  N      -3.079938     -6.522358      3.227963
  C      -4.298124     -6.957716      2.499378
  C      -5.509118     -6.687059      3.372681
  N      -5.397158     -5.322540      3.892043
  Mo     -3.612387     -4.594818      4.308114
  N      -2.596136     -5.542022      5.687383
  C      -1.910646     -6.793446      5.361182
  C      -2.688255     -7.506184      4.272724
  H      -1.836465     -7.453082      6.239438
  H      -0.873540     -6.593766      5.033326
  H      -3.611258     -7.922402      4.698355
  H      -2.111111     -8.333998      3.828331
  H      -6.416185     -6.817664      2.766137
  H      -5.576405     -7.423239      4.194712
  H      -4.369050     -6.353153      1.584873
  H      -4.221851     -8.020248      2.212317
  H      -1.215396     -4.484727      1.257832
  H      -2.941732     -4.764135      1.004719
  H      -1.026533     -6.243709      2.886715
  H      -1.896081     -6.952188      1.498617
  C       0.291631     -2.413480      1.553444
  N      -0.504591     -2.366744      2.772687
  C      -1.947487     -2.495057      2.786537
  C      -2.612086     -1.717099      1.634300
  C      -4.084734     -1.530875      1.884419
  C      -4.533330     -0.524533      2.752689
  C      -5.892457     -0.375349      3.037293
  C      -6.830316     -1.228740      2.448704
  C      -6.395906     -2.221638      1.568541
  C      -5.035511     -2.373271      1.293782
  C      -6.896466     -6.080746      6.324671
  N      -6.918356     -4.751282      5.737883
  C      -6.656965     -4.616508      4.318273
  C      -7.880067     -5.014160      3.470860
  C      -8.967234     -3.961980      3.415992
  C      -9.587131     -3.695948      2.185851
  C     -10.579574     -2.721466      2.072244
  C     -10.971974     -1.990397      3.195812
  C     -10.370551     -2.253144      4.428500
  C      -9.380896     -3.232443      4.539846
  C      -3.266678     -6.650155      8.382978
  N      -3.054470     -5.242432      8.088474
  C      -2.211588     -4.872559      6.973700
  C      -0.710052     -5.041528      7.294206
  C      -0.244001     -4.006611      8.284461
  C      -0.200886     -4.279686      9.656987
  C       0.196225     -3.298080     10.567175
  C       0.553065     -2.025363     10.115643
  C       0.514413     -1.741193      8.748273
  C       0.119176     -2.726423      7.842026
  H       0.414227     -3.413354      1.093916
  H       1.297996     -2.034628      1.781725
  H      -0.139790     -1.746890      0.795922
  H      -0.086353     -2.904282      3.530682
  H      -2.287439     -2.030740      3.724509
  H      -2.448404     -2.234164      0.677480
  H      -2.114871     -0.737481      1.568377
  H      -3.805929      0.157886      3.201580
  H      -6.223563      0.418236      3.709787
  H      -7.893623     -1.119345      2.667352
  H      -7.125321     -2.881180      1.096758
  H      -4.706509     -3.148265      0.597009
  H      -7.204208     -6.011747      7.376412
  H      -7.613721     -6.734784      5.808803
  H      -5.900577     -6.566183      6.289836
  H      -6.351644     -4.092354      6.273256
  H      -6.477546     -3.548932      4.138489
  H      -7.547941     -5.194813      2.438184
  H      -8.293463     -5.967885      3.839484
  H      -9.280237     -4.258123      1.299797
  H     -11.043185     -2.529449      1.103039
  H     -11.743450     -1.223462      3.111125
  H     -10.674519     -1.691857      5.314053
  H      -8.913817     -3.434476      5.504497
  H      -2.306959     -7.146892      8.585120
  H      -3.784568     -7.205907      7.576078
  H      -3.876902     -6.731637      9.292081
  H      -3.938224     -4.734675      8.055299
  H      -2.379362     -3.799118      6.821652
  H      -0.146398     -4.928992      6.355665
  H      -0.510822     -6.053476      7.675791
  H      -0.481434     -5.272302     10.016082
  H       0.228277     -3.528253     11.633502
  H       0.866045     -1.258792     10.826181
  H       0.800277     -0.751895      8.386579
  H       0.098816     -2.500756      6.771646
  N      -4.137124     -3.084553      5.198033
  N      -4.633297     -2.166952      5.851078
  H      -4.314492     -1.227973      5.535447
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.178592925583
  N      -2.450202     -3.893504      2.884162
  C      -2.140467     -4.790746      1.766322
  C      -1.956575     -6.200472      2.305572
  N      -3.079751     -6.522158      3.228848
  C      -4.297656     -6.957650      2.499837
  C      -5.509026     -6.687112      3.372657
  N      -5.397383     -5.322521      3.892131
  Mo     -3.612702     -4.594921      4.309407
  N      -2.595734     -5.542098      5.688383
  C      -1.910825     -6.793829      5.362326
  C      -2.688353     -7.506119      4.273572
  H      -1.837230     -7.453548      6.240589
  H      -0.873508     -6.594652      5.034821
  H      -3.611612     -7.922172      4.698803
  H      -2.111247     -8.334041      3.829325
  H      -6.415892     -6.817752      2.765881
  H      -5.576499     -7.423223      4.194741
  H      -4.368416     -6.353209      1.585244
  H      -4.221195     -8.020188      2.212828
  H      -1.216594     -4.483297      1.258741
  H      -2.942857     -4.763761      1.006378
  H      -1.026399     -6.242021      2.888181
  H      -1.895069     -6.951272      1.499909
  C       0.290899     -2.413484      1.557412
  N      -0.506993     -2.363615      2.775434
  C      -1.949678     -2.493825      2.787808
  C      -2.614088     -1.717439      1.634447
  C      -4.086993     -1.531867      1.883692
  C      -4.536274     -0.527162      2.753560
  C      -5.895561     -0.378406      3.037362
  C      -6.833061     -1.230505      2.446283
  C      -6.397991     -2.221725      1.564600
  C      -5.037365     -2.372976      1.290678
  C      -6.898818     -6.079424      6.323710
  N      -6.919894     -4.750343      5.736151
  C      -6.657495     -4.616143      4.316763
  C      -7.880219     -5.013683      3.468535
  C      -8.967620     -3.961790      3.413679
  C      -9.587381     -3.695922      2.183428
  C     -10.580210     -2.721873      2.069647
  C     -10.973225     -1.991099      3.193186
  C     -10.372026     -2.253723      4.426003
  C      -9.381960     -3.232593      4.537519
  C      -3.267015     -6.645983      8.384397
  N      -3.051986     -5.238804      8.089265
  C      -2.209149     -4.871386      6.973601
  C      -0.707769     -5.042012      7.293493
  C      -0.240285     -4.008003      8.283942
  C      -0.196726     -4.281791      9.656318
  C       0.201728     -3.301003     10.566775
  C       0.559474     -2.028367     10.115677
  C       0.520365     -1.743475      8.748489
  C       0.123796     -2.727926      7.841966
  H       0.416701     -3.415012      1.102423
  H       1.295981     -2.030956      1.785263
  H      -0.141306     -1.751294      0.796484
  H      -0.089450     -2.898501      3.535648
  H      -2.290956     -2.029561      3.725263
  H      -2.449735     -2.235350      0.678220
  H      -2.117344     -0.737637      1.567628
  H      -3.809208      0.154397      3.204312
  H      -6.227127      0.413911      3.711119
  H      -7.896497     -1.121431      2.664416
  H      -7.127024     -2.880254      1.090806
  H      -4.707982     -3.146762      0.592724
  H      -7.208880     -6.009811      7.374750
  H      -7.615176     -6.733716      5.806922
  H      -5.902861     -6.564825      6.291292
  H      -6.353452     -4.091186      6.271551
  H      -6.477899     -3.548608      4.136818
  H      -7.547257     -5.193558      2.435983
  H      -8.293406     -5.967787      3.836364
  H      -9.280027     -4.258004      1.297479
  H     -11.043600     -2.529928      1.100324
  H     -11.744994     -1.224473      3.108355
  H     -10.676553     -1.692707      5.311532
  H      -8.914988     -3.434479      5.502248
  H      -2.308233     -7.144761      8.585934
  H      -3.786840     -7.200798      7.578125
  H      -3.876712     -6.725788      9.294010
  H      -3.934598     -4.729023      8.056795
  H      -2.375479     -3.797924      6.820140
  H      -0.144666     -4.929537      6.354582
  H      -0.509439     -6.054397      7.674401
  H      -0.478003     -5.274321     10.015076
  H       0.234108     -3.531700     11.632976
  H       0.873490     -1.262437     10.826449
  H       0.806904     -0.754256      8.387123
  H       0.103003     -2.501722      6.771708
  N      -4.137124     -3.085358      5.200559
  N      -4.633211     -2.169192      5.855763
  H      -4.313232     -1.229524      5.543452
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.178594124180
  N      -2.451190     -3.892773      2.884893
  C      -2.141691     -4.789708      1.766699
  C      -1.957209     -6.199476      2.305699
  N      -3.080207     -6.521588      3.228991
  C      -4.298103     -6.957170      2.500065
  C      -5.509513     -6.686605      3.372830
  N      -5.397651     -5.322083      3.892474
  Mo     -3.612908     -4.594601      4.310241
  N      -2.595253     -5.541869      5.688723
  C      -1.910844     -6.793752      5.362350
  C      -2.688692     -7.505648      4.273564
  H      -1.837518     -7.453749      6.240455
  H      -0.873443     -6.594936      5.034899
  H      -3.611974     -7.921567      4.698882
  H      -2.111821     -8.333692      3.829224
  H      -6.416450     -6.816941      2.766120
  H      -5.577076     -7.422802      4.194837
  H      -4.368954     -6.352824      1.585415
  H      -4.221517     -8.019710      2.213108
  H      -1.218289     -4.481852      1.258557
  H      -2.944616     -4.762848      1.007312
  H      -1.026989     -6.240669      2.888279
  H      -1.895433     -6.950201      1.499988
  C       0.290900     -2.414535      1.560734
  N      -0.508314     -2.361574      2.777779
  C      -1.950874     -2.492792      2.788791
  C      -2.614963     -1.717043      1.634845
  C      -4.088046     -1.532018      1.883426
  C      -4.537948     -0.528726      2.754651
  C      -5.897379     -0.380497      3.037876
  C      -6.834521     -1.231613      2.444765
  C      -6.398840     -2.221426      1.561832
  C      -5.038011     -2.372229      1.288565
  C      -6.899925     -6.077828      6.324149
  N      -6.920535     -4.749187      5.735804
  C      -6.657820     -4.615373      4.316489
  C      -7.880126     -5.013311      3.467804
  C      -8.968042     -3.961987      3.412245
  C      -9.588110     -3.697695      2.181787
  C     -10.581544     -2.724381      2.067118
  C     -10.974883     -1.992749      3.189977
  C     -10.373404     -2.253768      4.422991
  C      -9.382720     -3.231918      4.535390
  C      -3.266576     -6.644047      8.384744
  N      -3.050402     -5.237023      8.089622
  C      -2.207567     -4.870818      6.973556
  C      -0.706277     -5.042572      7.293106
  C      -0.237907     -4.009107      8.283643
  C      -0.194317     -4.283133      9.655975
  C       0.204990     -3.302741     10.566480
  C       0.563569     -2.030287     10.115499
  C       0.524415     -1.745169      8.748367
  C       0.127002     -2.729231      7.841800
  H       0.418485     -3.417412      1.109270
  H       1.295248     -2.029900      1.788341
  H      -0.141350     -1.755421      0.797147
  H      -0.091651     -2.894774      3.539695
  H      -2.293071     -2.028764      3.725995
  H      -2.450112     -2.235367      0.678919
  H      -2.118430     -0.737168      1.567651
  H      -3.811171      0.152065      3.207026
  H      -6.229342      0.410711      3.712738
  H      -7.898089     -1.122859      2.662401
  H      -7.127457     -2.879278      1.086458
  H      -4.708258     -3.145005      0.589654
  H      -7.211355     -6.007594      7.374769
  H      -7.615596     -6.732611      5.807018
  H      -5.903811     -6.563028      6.293467
  H      -6.354487     -4.089616      6.271124
  H      -6.478183     -3.547832      4.136480
  H      -7.546529     -5.193343      2.435481
  H      -8.293078     -5.967493      3.835703
  H      -9.280430     -4.260488      1.296406
  H     -11.045116     -2.533683      1.097636
  H     -11.747130     -1.226675      3.104488
  H     -10.678215     -1.692030      5.307961
  H      -8.915520     -3.432570      5.500251
  H      -2.308110     -7.143517      8.586079
  H      -3.786901     -7.198385      7.578477
  H      -3.876241     -6.723440      9.294418
  H      -3.932326     -4.726023      8.057860
  H      -2.372919     -3.797336      6.819302
  H      -0.143547     -4.930029      6.353970
  H      -0.508475     -6.055242      7.673499
  H      -0.476251     -5.275490     10.014684
  H       0.237384     -3.533577     11.632650
  H       0.878254     -1.264717     10.826356
  H       0.811576     -0.756122      8.387027
  H       0.106099     -2.502906      6.771568
  N      -4.136599     -3.085510      5.202584
  N      -4.632214     -2.170388      5.859680
  H      -4.311353     -1.230223      5.549845
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.178594445250
  N      -2.451788     -3.892577      2.885056
  C      -2.142499     -4.789363      1.766643
  C      -1.957480     -6.199124      2.305504
  N      -3.080236     -6.521656      3.228947
  C      -4.298153     -6.957606      2.500311
  C      -5.509489     -6.686968      3.373215
  N      -5.397604     -5.322289      3.892412
  Mo     -3.612865     -4.594836      4.310511
  N      -2.594863     -5.541977      5.688773
  C      -1.910352     -6.793730      5.362129
  C      -2.688310     -7.505633      4.273429
  H      -1.836992     -7.453942      6.240086
  H      -0.872990     -6.594797      5.034655
  H      -3.611428     -7.921725      4.698946
  H      -2.111408     -8.333620      3.829002
  H      -6.416507     -6.817521      2.766708
  H      -5.576821     -7.422986      4.195413
  H      -4.369256     -6.353493      1.585528
  H      -4.221359     -8.020200      2.213624
  H      -1.219507     -4.481166      1.257991
  H      -2.945852     -4.762784      1.007693
  H      -1.027182     -6.240073      2.887993
  H      -1.895528     -6.949753      1.499714
  C       0.290579     -2.415192      1.562654
  N      -0.509451     -2.360039      2.779122
  C      -1.951898     -2.492312      2.789203
  C      -2.616000     -1.716967      1.635024
  C      -4.089125     -1.532123      1.883625
  C      -4.538990     -0.529667      2.755839
  C      -5.898391     -0.381583      3.039126
  C      -6.835620     -1.231957      2.445062
  C      -6.399988     -2.221042      1.561296
  C      -5.039131     -2.371712      1.287965
  C      -6.899444     -6.077761      6.323818
  N      -6.920498     -4.749270      5.735336
  C      -6.657788     -4.615279      4.316092
  C      -7.879901     -5.012983      3.467194
  C      -8.967683     -3.961590      3.411399
  C      -9.587773     -3.697667      2.180867
  C     -10.581209     -2.724395      2.065912
  C     -10.974507     -1.992411      3.188555
  C     -10.372906     -2.252986      4.421613
  C      -9.382213     -3.231063      4.534292
  C      -3.266922     -6.643467      8.384619
  N      -3.050163     -5.236528      8.089524
  C      -2.207018     -4.870878      6.973595
  C      -0.705795     -5.043228      7.293297
  C      -0.237161     -4.009529      8.283495
  C      -0.194353     -4.282764      9.656006
  C       0.205180     -3.302059     10.566086
  C       0.564764     -2.030106     10.114511
  C       0.526410     -1.745773      8.747191
  C       0.128784     -2.730144      7.841048
  H       0.419267     -3.418972      1.113566
  H       1.294479     -2.029236      1.789999
  H      -0.141752     -1.758106      0.797352
  H      -0.093239     -2.892146      3.542086
  H      -2.294759     -2.028610      3.726310
  H      -2.451136     -2.235630      0.679272
  H      -2.119566     -0.737078      1.567381
  H      -3.812163      0.150523      3.209032
  H      -6.230296      0.408988      3.714765
  H      -7.899200     -1.123177      2.662595
  H      -7.128608     -2.878443      1.085279
  H      -4.709482     -3.143903      0.588356
  H      -7.211380     -6.007579      7.374301
  H      -7.614330     -6.733233      5.806495
  H      -5.902910     -6.562230      6.293808
  H      -6.354896     -4.089449      6.270793
  H      -6.477799     -3.547730      4.136370
  H      -7.546181     -5.193220      2.434969
  H      -8.293119     -5.967060      3.835148
  H      -9.280032     -4.260675      1.295643
  H     -11.044789     -2.533987      1.096377
  H     -11.746779     -1.226388      3.102874
  H     -10.677640     -1.690900      5.306389
  H      -8.914886     -3.431423      5.499181
  H      -2.308610     -7.143081      8.586342
  H      -3.786937     -7.197666      7.578064
  H      -3.877060     -6.722682      9.293975
  H      -3.931700     -4.724878      8.058035
  H      -2.371792     -3.797379      6.818939
  H      -0.143021     -4.931039      6.354146
  H      -0.508321     -6.055867      7.673923
  H      -0.477078     -5.274708     10.015232
  H       0.236984     -3.532248     11.632413
  H       0.879636     -1.264344     10.825082
  H       0.814345     -0.757137      8.385343
  H       0.108513     -2.504489      6.770663
  N      -4.136418     -3.086166      5.203585
  N      -4.632033     -2.171858      5.861925
  H      -4.310419     -1.231382      5.553840
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661746-rdS5/orca E -5867.178594680945
  N      -2.452176     -3.892378      2.884631
  C      -2.143739     -4.789031      1.765880
  C      -1.958239     -6.198796      2.304534
  N      -3.080453     -6.521552      3.228592
  C      -4.298636     -6.957819      2.500626
  C      -5.509588     -6.687004      3.374030
  N      -5.397455     -5.322173      3.892668
  Mo     -3.612622     -4.594767      4.310481
  N      -2.594143     -5.541832      5.688357
  C      -1.909359     -6.793316      5.361197
  C      -2.687686     -7.505415      4.272856
  H      -1.835429     -7.453681      6.238994
  H      -0.872214     -6.594041      5.033276
  H      -3.610423     -7.921784      4.698943
  H      -2.110814     -8.333246      3.828095
  H      -6.416875     -6.817787      2.767966
  H      -5.576495     -7.422815      4.196448
  H      -4.370221     -6.353941      1.585725
  H      -4.221799     -8.020476      2.214208
  H      -1.221248     -4.480712      1.256416
  H      -2.947759     -4.762532      1.007627
  H      -1.027631     -6.239706      2.886539
  H      -1.896626     -6.949342      1.498639
  C       0.290620     -2.416399      1.563296
  N      -0.509780     -2.359530      2.779497
  C      -1.952204     -2.492102      2.789031
  C      -2.616185     -1.716743      1.634833
  C      -4.089341     -1.532016      1.883384
  C      -4.539297     -0.529989      2.756027
  C      -5.898719     -0.382090      3.039279
  C      -6.835868     -1.232238      2.444785
  C      -6.400147     -2.220957      1.560649
  C      -5.039258     -2.371424      1.287326
  C      -6.899324     -6.076775      6.324479
  N      -6.920075     -4.748413      5.735737
  C      -6.657478     -4.614792      4.316392
  C      -7.879556     -5.012580      3.467652
  C      -8.967349     -3.961215      3.411400
  C      -9.587979     -3.698351      2.180911
  C     -10.581484     -2.725190      2.065582
  C     -10.974273     -1.992245      3.187779
  C     -10.372110     -2.251760      4.420789
  C      -9.381367     -3.229741      4.533849
  C      -3.265659     -6.644971      8.383983
  N      -3.049917     -5.237818      8.089263
  C      -2.206842     -4.871306      6.973663
  C      -0.705529     -5.043241      7.293438
  C      -0.237374     -4.009458      8.283806
  C      -0.195517     -4.282443      9.656392
  C       0.203537     -3.301600     10.566542
  C       0.563592     -2.029785     10.114974
  C       0.526195     -1.745705      8.747571
  C       0.129037     -2.730197      7.841362
  H       0.419615     -3.420819      1.115763
  H       1.294401     -2.029955      1.790346
  H      -0.141644     -1.760494      0.796936
  H      -0.093921     -2.891138      3.543027
  H      -2.295297     -2.028547      3.726117
  H      -2.451290     -2.235420      0.679088
  H      -2.119725     -0.736869      1.567194
  H      -3.812506      0.149968      3.209631
  H      -6.230691      0.408157      3.715262
  H      -7.899480     -1.123542      2.662201
  H      -7.128680     -2.878276      1.084382
  H      -4.709542     -3.143317      0.587418
  H      -7.210942     -6.006366      7.375039
  H      -7.614318     -6.732302      5.807383
  H      -5.902847     -6.561409      6.294385
  H      -6.354304     -4.088620      6.271044
  H      -6.477185     -3.547337      4.136483
  H      -7.545946     -5.193390      2.435494
  H      -8.292974     -5.966406      3.836059
  H      -9.280584     -4.262045      1.296008
  H     -11.045527     -2.535634      1.096101
  H     -11.746608     -1.226314      3.101824
  H     -10.676428     -1.688888      5.305209
  H      -8.913678     -3.429359      5.498715
  H      -2.306963     -7.143730      8.586022
  H      -3.784693     -7.199475      7.577004
  H      -3.876177     -6.724958      9.293008
  H      -3.931667     -4.726532      8.058083
  H      -2.371921     -3.797795      6.819500
  H      -0.142633     -4.930696      6.354420
  H      -0.507710     -6.055839      7.673963
  H      -0.478606     -5.274269     10.015648
  H       0.234614     -3.531584     11.632934
  H       0.878094     -1.263950     10.825625
  H       0.814511     -0.757189      8.385697
  H       0.109521     -2.504772      6.770918
  N      -4.135951     -3.086326      5.204088
  N      -4.631293     -2.172429      5.863261
  H      -4.309522     -1.231793      5.555813
