128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6540.123939862952
  N      -2.566413     -3.625404      2.603618
  C      -1.607397     -4.662167      2.300145
  C      -1.912328     -5.990912      3.036837
  N      -3.331201     -6.125350      3.386828
  C      -4.127177     -6.363334      2.177379
  C      -5.595506     -5.990211      2.386134
  N      -5.768879     -4.598967      2.814471
  Mo     -4.101153     -4.123837      4.032984
  N      -3.782024     -5.115336      5.820868
  C      -3.969259     -6.544007      5.769372
  C      -3.536920     -7.175740      4.400578
  H      -5.039720     -6.748928      5.915526
  H      -3.453099     -7.052526      6.587228
  H      -4.320235     -7.859198      4.067925
  H      -2.626810     -7.767604      4.522859
  H      -6.126648     -6.181569      1.442263
  H      -6.000004     -6.681951      3.142619
  H      -3.722631     -5.712221      1.408566
  H      -4.056690     -7.405462      1.840974
  H      -0.583723     -4.348021      2.596639
  H      -1.567938     -4.851081      1.221962
  H      -1.336258     -5.996376      3.961682
  H      -1.578199     -6.833605      2.418310
  C      -0.879371      2.644788      2.244562
  C      -2.284884      2.793934      1.669337
  C      -3.378589      2.544181      2.704141
  O      -3.394915      1.162970      3.212651
  C      -4.034367      0.252057      2.456676
  O      -4.609328      0.540513      1.417415
  N      -4.092999     -0.992039      3.033230
  C      -4.230244     -2.115296      2.125240
  C      -2.921561     -2.684645      1.534161
  C      -3.280056     -3.302080      0.136388
  C      -2.146193     -3.288007     -0.892901
  C      -1.779681     -1.847616     -1.262029
  C      -1.958780     -0.912028     -0.058677
  C      -1.782693     -1.654286      1.267198
  C      -8.721201     -2.043074     11.454767
  C      -8.868817     -2.491378     10.001245
  C      -7.558810     -3.075504      9.480132
  O      -7.783174     -3.631505      8.140543
  C      -6.861579     -3.638121      7.215070
  O      -5.705690     -3.201951      7.302048
  N      -7.362505     -4.149531      6.054418
  C      -6.618946     -4.763623      4.986509
  C      -7.033233     -4.394805      3.548158
  C      -8.245981     -5.246395      3.086761
  C      -8.855677     -4.703849      1.796069
  C      -9.574914     -3.377846      2.065416
  C      -8.982886     -2.688572      3.299028
  C      -7.467832     -2.898923      3.425313
  C      -2.568296      3.516302      7.050282
  C      -3.344222      2.259101      6.661062
  C      -2.419482      1.187387      6.085877
  O      -3.171018     -0.010597      5.760834
  C      -2.388546     -1.061211      5.219154
  O      -1.487294     -0.855001      4.373117
  N      -2.732730     -2.204159      5.772408
  C      -2.133944     -3.469362      5.454168
  C      -2.532523     -4.606730      6.431611
  C      -2.802785     -4.099818      7.880667
  C      -1.503587     -3.821936      8.635653
  C      -0.741133     -5.119784      8.936322
  C      -1.127074     -6.208751      7.935121
  C      -1.343488     -5.615148      6.538658
  H      -0.701111      3.396291      3.007343
  H      -0.143650      2.765714      1.456644
  H      -0.751572      1.654381      2.694944
  H      -2.436284      2.102604      0.836998
  H      -2.425984      3.810441      1.302139
  H      -4.368512      2.739273      2.283320
  H      -3.219696      3.134651      3.606892
  H      -3.291463     -1.250768      3.596582
  H      -4.982694     -1.862946      1.349181
  H      -4.524323     -3.018659      2.697988
  H      -3.675945     -4.312048      0.275165
  H      -4.104037     -2.713150     -0.277452
  H      -2.475042     -3.825899     -1.781307
  H      -1.272107     -3.803127     -0.494232
  H      -0.745784     -1.818156     -1.599881
  H      -2.412863     -1.496266     -2.074482
  H      -2.957269     -0.461065     -0.056601
  H      -1.235174     -0.098665     -0.103580
  H      -0.833197     -2.197420      1.263515
  H      -1.706452     -0.940759      2.100436
  H      -7.948864     -1.284870     11.546507
  H      -8.464987     -2.885978     12.087902
  H      -9.663201     -1.625848     11.793674
  H      -9.160160     -1.651435      9.368080
  H      -9.636093     -3.261406      9.926308
  H      -7.224860     -3.907348     10.107180
  H      -6.753848     -2.335216      9.408951
  H      -8.314065     -4.456514      6.181127
  H      -6.707588     -5.855756      5.104043
  H      -5.559727     -4.415084      5.017785
  H      -7.961441     -6.287640      2.955938
  H      -8.993472     -5.219346      3.881091
  H      -9.551527     -5.431118      1.384076
  H      -8.046248     -4.558110      1.075863
  H      -9.476554     -2.724912      1.199760
  H     -10.634984     -3.550016      2.239497
  H      -9.453881     -3.055296      4.212463
  H      -9.169009     -1.613518      3.255111
  H      -7.141021     -2.326125      4.299196
  H      -6.978024     -2.458204      2.540852
  H      -3.261276      4.255224      7.439102
  H      -2.056738      3.930314      6.187614
  H      -1.835734      3.282790      7.816238
  H      -3.850684      1.831850      7.530506
  H      -4.108809      2.479610      5.910483
  H      -1.649351      0.900942      6.813208
  H      -1.923609      1.525677      5.170587
  H      -3.774194     -2.409556      5.457375
  H      -1.031015     -3.350775      5.325692
  H      -2.513275     -3.908141      4.490873
  H      -3.416877     -3.191904      7.844010
  H      -3.395336     -4.853086      8.404716
  H      -0.908572     -3.141963      8.012490
  H      -1.732986     -3.289762      9.558147
  H      -0.974126     -5.460954      9.942783
  H       0.328474     -4.925153      8.884586
  H      -2.037691     -6.713424      8.258909
  H      -0.334871     -6.953926      7.876902
  H      -1.475647     -6.432290      5.831675
  H      -0.427604     -5.088637      6.250769
  N      -4.289705     -2.277898      5.078860
  N      -4.400535     -1.192867      5.693619
  H      -4.574747     -1.343265      6.693472
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.169727260805
  N      -2.571095     -3.616492      2.613126
  C      -1.605649     -4.646298      2.306908
  C      -1.904225     -5.976388      3.039200
  N      -3.324372     -6.117053      3.387456
  C      -4.119965     -6.357206      2.176552
  C      -5.588427     -5.993613      2.388748
  N      -5.767964     -4.604282      2.821728
  Mo     -4.103175     -4.119472      4.040686
  N      -3.772157     -5.120570      5.822848
  C      -3.958368     -6.549612      5.769084
  C      -3.526908     -7.173275      4.398030
  H      -5.027870     -6.757192      5.918792
  H      -3.437695     -7.058681      6.584420
  H      -4.308485     -7.857859      4.062310
  H      -2.614256     -7.762841      4.516389
  H      -6.120211     -6.184963      1.444886
  H      -5.989273     -6.689862      3.143381
  H      -3.718561     -5.702912      1.407693
  H      -4.043308     -7.398870      1.838863
  H      -0.583899     -4.327134      2.603621
  H      -1.565812     -4.830802      1.227576
  H      -1.329272     -5.981821      3.965291
  H      -1.566192     -6.817096      2.419490
  C      -0.962308      2.700488      2.220107
  C      -2.364040      2.821316      1.628108
  C      -3.465721      2.567746      2.652936
  O      -3.464598      1.193160      3.176566
  C      -4.079338      0.263661      2.424005
  O      -4.649942      0.526676      1.375056
  N      -4.125055     -0.973873      3.021193
  C      -4.242226     -2.108726      2.125994
  C      -2.927379     -2.676937      1.541780
  C      -3.276626     -3.301860      0.144984
  C      -2.136915     -3.286073     -0.877597
  C      -1.773019     -1.844941     -1.249230
  C      -1.961652     -0.905517     -0.049143
  C      -1.789952     -1.644684      1.279142
  C      -8.795242     -1.995923     11.417253
  C      -8.923032     -2.469219      9.969498
  C      -7.601455     -3.043513      9.468622
  O      -7.811027     -3.621119      8.136296
  C      -6.880823     -3.627607      7.216044
  O      -5.731714     -3.173535      7.305942
  N      -7.370866     -4.155697      6.056360
  C      -6.620307     -4.769896      4.993851
  C      -7.033969     -4.404732      3.554077
  C      -8.241226     -5.260952      3.089537
  C      -8.849029     -4.719948      1.797051
  C      -9.572607     -3.394938      2.064348
  C      -8.985512     -2.702715      3.299653
  C      -7.470094     -2.909441      3.429018
  C      -2.441335      3.506216      7.074426
  C      -3.246021      2.267135      6.684905
  C      -2.344566      1.171818      6.120488
  O      -3.128969     -0.008644      5.795502
  C      -2.349628     -1.074490      5.254884
  O      -1.450488     -0.868945      4.411404
  N      -2.689482     -2.238757      5.801280
  C      -2.110561     -3.487815      5.461494
  C      -2.513797     -4.625699      6.432274
  C      -2.774800     -4.123432      7.884089
  C      -1.470986     -3.859961      8.636566
  C      -0.719440     -5.166461      8.929085
  C      -1.118357     -6.247599      7.923347
  C      -1.333395     -5.645888      6.529802
  H      -0.803011      3.464201      2.976667
  H      -0.218810      2.823437      1.438193
  H      -0.823909      1.717052      2.683431
  H      -2.495556      2.117444      0.802073
  H      -2.516832      3.831502      1.245667
  H      -4.453903      2.742556      2.218375
  H      -3.327143      3.170733      3.551956
  H      -3.331937     -1.208161      3.607338
  H      -4.992309     -1.871076      1.345065
  H      -4.530041     -3.013033      2.700949
  H      -3.668501     -4.313781      0.284686
  H      -4.101492     -2.717680     -0.274843
  H      -2.458928     -3.829080     -1.766450
  H      -1.262462     -3.797740     -0.472740
  H      -0.736471     -1.813202     -1.581855
  H      -2.402716     -1.498293     -2.067602
  H      -2.961609     -0.457061     -0.053945
  H      -1.239794     -0.089406     -0.092026
  H      -0.838405     -2.185726      1.280096
  H      -1.719548     -0.930260      2.111928
  H      -8.033548     -1.224889     11.504512
  H      -8.533346     -2.825629     12.067290
  H      -9.746725     -1.585677     11.741558
  H      -9.220101     -1.642471      9.320419
  H      -9.680522     -3.250633      9.899365
  H      -7.260548     -3.861730     10.110516
  H      -6.806149     -2.293061      9.391652
  H      -8.321770     -4.470696      6.180001
  H      -6.702069     -5.862357      5.113070
  H      -5.563368     -4.416794      5.028729
  H      -7.952670     -6.302183      2.959527
  H      -8.991329     -5.236714      3.882626
  H      -9.541784     -5.450205      1.382732
  H      -8.037932     -4.572521      1.077927
  H      -9.473703     -2.741746      1.197809
  H     -10.633752     -3.569857      2.234965
  H      -9.458526     -3.070089      4.212768
  H      -9.174559     -1.627607      3.254727
  H      -7.144199     -2.335470      4.303170
  H      -6.979478     -2.469826      2.544843
  H      -3.118394      4.265171      7.455665
  H      -1.913202      3.904443      6.212732
  H      -1.719002      3.258221      7.847112
  H      -3.770333      1.856554      7.552739
  H      -3.998552      2.505023      5.926030
  H      -1.584863      0.867765      6.852331
  H      -1.835989      1.494687      5.206166
  H      -3.706361     -2.456746      5.528475
  H      -1.009260     -3.378066      5.325239
  H      -2.502686     -3.913484      4.496549
  H      -3.381383     -3.209993      7.852093
  H      -3.373215     -4.874114      8.406545
  H      -0.870688     -3.182114      8.015270
  H      -1.693303     -3.329374      9.562657
  H      -0.952848     -5.510332      9.935575
  H       0.352809     -4.981777      8.875899
  H      -2.033339     -6.745592      8.248119
  H      -0.333387     -7.001101      7.859630
  H      -1.475012     -6.458968      5.818934
  H      -0.413220     -5.126264      6.241161
  N      -4.303614     -2.285022      5.096753
  N      -4.435013     -1.184234      5.731720
  H      -4.613911     -1.333988      6.734562
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.302729107521
  N      -2.574663     -3.605037      2.614595
  C      -1.604500     -4.633860      2.312514
  C      -1.898747     -5.960049      3.049207
  N      -3.322365     -6.103289      3.396490
  C      -4.117145     -6.351213      2.181208
  C      -5.583556     -5.994071      2.394422
  N      -5.762606     -4.602787      2.828022
  Mo     -4.103267     -4.101738      4.044510
  N      -3.764666     -5.102703      5.829824
  C      -3.956946     -6.533574      5.776567
  C      -3.526339     -7.159415      4.410130
  H      -5.027006     -6.739681      5.927833
  H      -3.436174     -7.042693      6.593889
  H      -4.308438     -7.844420      4.071707
  H      -2.611738     -7.748700      4.527948
  H      -6.116465     -6.187482      1.450071
  H      -5.983239     -6.694396      3.147555
  H      -3.715809     -5.697718      1.408597
  H      -4.034034     -7.395191      1.847546
  H      -0.583447     -4.311362      2.606138
  H      -1.566695     -4.821849      1.232506
  H      -1.325707     -5.962392      3.977562
  H      -1.558924     -6.805041      2.434103
  C      -0.965094      2.719097      2.162587
  C      -2.369211      2.854456      1.575392
  C      -3.467109      2.596038      2.600662
  O      -3.465077      1.218192      3.104007
  C      -4.091092      0.293477      2.349509
  O      -4.679064      0.555439      1.306113
  N      -4.118543     -0.941298      2.957201
  C      -4.244662     -2.097401      2.097631
  C      -2.929799     -2.676138      1.526055
  C      -3.275628     -3.322693      0.138228
  C      -2.132703     -3.321617     -0.881328
  C      -1.766387     -1.884144     -1.271459
  C      -1.959015     -0.927361     -0.083522
  C      -1.791902     -1.649126      1.256394
  C      -8.772251     -2.053746     11.473180
  C      -8.926487     -2.504031     10.019558
  C      -7.620751     -3.085952      9.493770
  O      -7.853138     -3.640471      8.158949
  C      -6.910027     -3.633797      7.237483
  O      -5.764177     -3.192343      7.358377
  N      -7.393044     -4.148442      6.063675
  C      -6.631683     -4.754714      4.999459
  C      -7.033632     -4.392057      3.556027
  C      -8.242052     -5.239582      3.084055
  C      -8.835994     -4.691080      1.787072
  C      -9.547944     -3.355712      2.050151
  C      -8.961848     -2.667443      3.290197
  C      -7.449391     -2.891803      3.427413
  C      -2.473632      3.494216      7.090122
  C      -3.273190      2.260916      6.670900
  C      -2.356511      1.162347      6.145910
  O      -3.138247     -0.017551      5.793055
  C      -2.312381     -1.066785      5.294404
  O      -1.392726     -0.853678      4.481795
  N      -2.666056     -2.221072      5.841894
  C      -2.089229     -3.474620      5.495439
  C      -2.503518     -4.619982      6.454570
  C      -2.769388     -4.132268      7.907949
  C      -1.465453     -3.887675      8.668822
  C      -0.724453     -5.205683      8.949249
  C      -1.127529     -6.273629      7.928625
  C      -1.331924     -5.653319      6.541962
  H      -0.798166      3.475916      2.929313
  H      -0.218815      2.845927      1.379487
  H      -0.830300      1.730144      2.617234
  H      -2.507810      2.159690      0.740867
  H      -2.518781      3.871393      1.201868
  H      -4.458340      2.782468      2.175417
  H      -3.319763      3.186644      3.509364
  H      -3.306500     -1.152310      3.521903
  H      -4.991965     -1.876155      1.314504
  H      -4.533960     -2.995638      2.682217
  H      -3.668663     -4.333538      0.290550
  H      -4.100800     -2.744415     -0.292738
  H      -2.451732     -3.879108     -1.765313
  H      -1.257626     -3.829290     -0.467328
  H      -0.726327     -1.857046     -1.602705
  H      -2.393282     -1.548569     -2.100268
  H      -2.959542     -0.478163     -0.099706
  H      -1.236697     -0.109462     -0.136972
  H      -0.838860     -2.191410      1.268004
  H      -1.725582     -0.926208      2.081431
  H      -7.997607     -1.291628     11.562425
  H      -8.510334     -2.898207     12.109787
  H      -9.715211     -1.635129     11.820969
  H      -9.222586     -1.662670      9.385777
  H      -9.697443     -3.275568      9.947610
  H      -7.281104     -3.918379     10.120638
  H      -6.817192     -2.343056      9.418602
  H      -8.345931     -4.471416      6.174907
  H      -6.703170     -5.848098      5.116120
  H      -5.577364     -4.399111      5.042858
  H      -7.961196     -6.285754      2.956742
  H      -8.999043     -5.209526      3.873764
  H      -9.533983     -5.416169      1.365403
  H      -8.018006     -4.552082      1.071369
  H      -9.436182     -2.702366      1.182029
  H     -10.615364     -3.519144      2.211275
  H      -9.446878     -3.029648      4.201893
  H      -9.140740     -1.588781      3.244480
  H      -7.116676     -2.321415      4.302521
  H      -6.948593     -2.462266      2.545137
  H      -3.158440      4.263321      7.444425
  H      -1.906364      3.888345      6.247460
  H      -1.781504      3.242310      7.893251
  H      -3.836448      1.856778      7.519366
  H      -3.992524      2.505016      5.879767
  H      -1.628115      0.854978      6.909090
  H      -1.812194      1.479016      5.248945
  H      -3.689668     -2.447378      5.563422
  H      -0.990018     -3.374682      5.362748
  H      -2.480431     -3.894065      4.519618
  H      -3.370346     -3.216508      7.883350
  H      -3.375948     -4.887423      8.418786
  H      -0.854422     -3.207877      8.058358
  H      -1.685823     -3.363987      9.601892
  H      -0.964613     -5.560307      9.953406
  H       0.352663     -5.030845      8.903890
  H      -2.049691     -6.768522      8.245381
  H      -0.348644     -7.036715      7.859903
  H      -1.476631     -6.457188      5.818381
  H      -0.404891     -5.138270      6.262145
  N      -4.345152     -2.259519      5.082312
  N      -4.481600     -1.165082      5.716911
  H      -4.655526     -1.312807      6.716483
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.406094005873
  N      -2.584377     -3.596830      2.619147
  C      -1.608251     -4.620349      2.311889
  C      -1.894412     -5.945684      3.044558
  N      -3.320322     -6.093415      3.392811
  C      -4.117752     -6.345124      2.174959
  C      -5.581330     -5.998286      2.397781
  N      -5.758870     -4.608181      2.840588
  Mo     -4.103493     -4.092735      4.051511
  N      -3.748899     -5.102074      5.831441
  C      -3.947599     -6.534581      5.772814
  C      -3.522099     -7.154898      4.406167
  H      -5.017403     -6.740428      5.928977
  H      -3.423450     -7.046540      6.587893
  H      -4.304884     -7.839134      4.063862
  H      -2.604673     -7.743471      4.516785
  H      -6.119585     -6.188846      1.454651
  H      -5.977141     -6.706139      3.147237
  H      -3.719682     -5.689263      1.400230
  H      -4.026833     -7.389628      1.841288
  H      -0.587872     -4.294250      2.601043
  H      -1.575851     -4.803694      1.230007
  H      -1.321784     -5.949977      3.974143
  H      -1.554174     -6.791441      2.428898
  C      -0.978417      2.737347      2.134945
  C      -2.378737      2.870711      1.534980
  C      -3.483586      2.621446      2.552850
  O      -3.480059      1.248428      3.059886
  C      -4.105484      0.321158      2.304736
  O      -4.697496      0.572743      1.259925
  N      -4.121634     -0.908782      2.927995
  C      -4.250460     -2.078852      2.089436
  C      -2.936084     -2.667128      1.524112
  C      -3.277371     -3.323218      0.139750
  C      -2.129597     -3.330222     -0.874248
  C      -1.755591     -1.894236     -1.268806
  C      -1.950265     -0.930246     -0.084730
  C      -1.791999     -1.648309      1.259394
  C      -8.757761     -2.046226     11.492274
  C      -8.931674     -2.504721     10.042627
  C      -7.635156     -3.089500      9.503411
  O      -7.886117     -3.648633      8.176976
  C      -6.931415     -3.635010      7.252867
  O      -5.793799     -3.188189      7.389720
  N      -7.410597     -4.151783      6.074787
  C      -6.640160     -4.752703      5.012052
  C      -7.033775     -4.390258      3.566359
  C      -8.240170     -5.230764      3.084426
  C      -8.821759     -4.673001      1.784910
  C      -9.524997     -3.330150      2.047861
  C      -8.941514     -2.647351      3.294226
  C      -7.431825     -2.885544      3.437732
  C      -2.508548      3.485645      7.077414
  C      -3.296654      2.250623      6.640303
  C      -2.363593      1.150544      6.155802
  O      -3.141927     -0.033072      5.784582
  C      -2.278370     -1.075850      5.325137
  O      -1.348792     -0.854843      4.533750
  N      -2.638139     -2.228616      5.877648
  C      -2.062283     -3.478102      5.522876
  C      -2.484265     -4.631211      6.469084
  C      -2.754774     -4.158123      7.923570
  C      -1.451587     -3.929148      8.692173
  C      -0.719015     -5.256306      8.961261
  C      -1.124520     -6.312021      7.926615
  C      -1.319823     -5.675185      6.546203
  H      -0.815392      3.501360      2.899747
  H      -0.221290      2.857138      1.357198
  H      -0.847695      1.751974      2.600255
  H      -2.512252      2.169699      0.702832
  H      -2.524840      3.886402      1.149703
  H      -4.473553      2.807607      2.121862
  H      -3.340565      3.218252      3.460018
  H      -3.302582     -1.093400      3.496848
  H      -4.995961     -1.868185      1.306159
  H      -4.542652     -2.975452      2.674353
  H      -3.673720     -4.333293      0.294749
  H      -4.100780     -2.745605     -0.298444
  H      -2.445692     -3.893412     -1.758385
  H      -1.256109     -3.840745     -0.455095
  H      -0.711770     -1.872386     -1.596746
  H      -2.376674     -1.560289     -2.105795
  H      -2.949375     -0.476033     -0.109506
  H      -1.224327     -0.113254     -0.140030
  H      -0.840289     -2.196246      1.276323
  H      -1.725501     -0.925283      2.083976
  H      -7.979748     -1.282178     11.568523
  H      -8.486477     -2.888666     12.132816
  H      -9.696637     -1.623524     11.854475
  H      -9.236307     -1.664899      9.407614
  H      -9.707470     -3.275830      9.984159
  H      -7.286622     -3.919635     10.131130
  H      -6.832431     -2.346217      9.415300
  H      -8.363761     -4.484176      6.178431
  H      -6.699156     -5.847075      5.126385
  H      -5.589597     -4.394365      5.065484
  H      -7.964091     -6.280594      2.957170
  H      -9.003798     -5.199422      3.870729
  H      -9.522746     -5.393348      1.354075
  H      -7.997865     -4.538781      1.072455
  H      -9.402449     -2.674521      1.180003
  H     -10.597722     -3.485144      2.198754
  H      -9.437233     -3.007604      4.203456
  H      -9.113280     -1.565858      3.250527
  H      -7.091856     -2.320589      4.314722
  H      -6.922949     -2.463540      2.557620
  H      -3.202163      4.262761      7.404066
  H      -1.910319      3.874403      6.249902
  H      -1.841415      3.239550      7.907034
  H      -3.890514      1.854783      7.473804
  H      -3.989915      2.492073      5.823649
  H      -1.661450      0.846798      6.945904
  H      -1.791465      1.458918      5.272362
  H      -3.675289     -2.466810      5.603216
  H      -0.966164     -3.385769      5.388380
  H      -2.453436     -3.886529      4.539876
  H      -3.351914     -3.240369      7.904707
  H      -3.368209     -4.917716      8.423557
  H      -0.830938     -3.246733      8.092650
  H      -1.671223     -3.412400      9.631589
  H      -0.965057     -5.621130      9.963035
  H       0.362200     -5.089709      8.923632
  H      -2.052648     -6.804913      8.236467
  H      -0.351195     -7.083509      7.853497
  H      -1.465829     -6.470544      5.811131
  H      -0.387322     -5.163069      6.274219
  N      -4.384873     -2.257458      5.081544
  N      -4.552092     -1.169178      5.704171
  H      -4.723884     -1.305355      6.707409
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.484081346041
  N      -2.594386     -3.591120      2.624928
  C      -1.612692     -4.609538      2.312191
  C      -1.891292     -5.933905      3.040575
  N      -3.319205     -6.084637      3.389175
  C      -4.119352     -6.339470      2.169401
  C      -5.579754     -6.001814      2.403427
  N      -5.753495     -4.613579      2.856682
  Mo     -4.102204     -4.084429      4.060124
  N      -3.731405     -5.103354      5.832564
  C      -3.939170     -6.536612      5.768937
  C      -3.519904     -7.151516      4.401886
  H      -5.008863     -6.740395      5.930470
  H      -3.412364     -7.051863      6.581553
  H      -4.303807     -7.833910      4.055574
  H      -2.600379     -7.740018      4.504719
  H      -6.124850     -6.187865      1.462390
  H      -5.972285     -6.716582      3.149086
  H      -3.724258     -5.681940      1.392756
  H      -4.021037     -7.384283      1.835999
  H      -0.592731     -4.279849      2.596184
  H      -1.586410     -4.787801      1.228730
  H      -1.319625     -5.941159      3.971637
  H      -1.551516     -6.780717      2.424691
  C      -1.005590      2.767477      2.102404
  C      -2.401785      2.891460      1.488855
  C      -3.513919      2.648792      2.498760
  O      -3.504095      1.281480      3.013682
  C      -4.123957      0.347211      2.260268
  O      -4.718957      0.583287      1.214086
  N      -4.126070     -0.876635      2.901002
  C      -4.254528     -2.059112      2.082243
  C      -2.940771     -2.658871      1.523689
  C      -3.277374     -3.322630      0.142102
  C      -2.124081     -3.338078     -0.865535
  C      -1.739481     -1.904143     -1.262356
  C      -1.935506     -0.934043     -0.081594
  C      -1.788751     -1.649777      1.265894
  C      -8.751609     -2.041550     11.509546
  C      -8.939998     -2.506642     10.063315
  C      -7.651192     -3.094826      9.514070
  O      -7.917257     -3.656543      8.193926
  C      -6.951164     -3.636684      7.269456
  O      -5.818960     -3.187888      7.421618
  N      -7.427189     -4.153738      6.088305
  C      -6.648333     -4.749341      5.027789
  C      -7.032348     -4.386054      3.579732
  C      -8.237407     -5.217451      3.086572
  C      -8.805214     -4.649495      1.784777
  C      -9.497489     -3.298696      2.047668
  C      -8.916501     -2.622478      3.300425
  C      -7.410415     -2.876451      3.450883
  C      -2.540419      3.479198      7.058739
  C      -3.312122      2.239261      6.605307
  C      -2.361199      1.139158      6.164571
  O      -3.132430     -0.048957      5.776216
  C      -2.240321     -1.087403      5.356066
  O      -1.301062     -0.862654      4.585559
  N      -2.607248     -2.242051      5.913308
  C      -2.032356     -3.486034      5.549998
  C      -2.463723     -4.646269      6.482624
  C      -2.739930     -4.187609      7.937896
  C      -1.438508     -3.974953      8.715114
  C      -0.715464     -5.311095      8.973100
  C      -1.122724     -6.353954      7.924207
  C      -1.307465     -5.701055      6.549901
  H      -0.850073      3.540394      2.863342
  H      -0.238156      2.881966      1.330819
  H      -0.875014      1.787219      2.579900
  H      -2.526350      2.182036      0.660787
  H      -2.547881      3.903701      1.089151
  H      -4.502440      2.829659      2.060193
  H      -3.379285      3.254916      3.402629
  H      -3.304210     -1.030565      3.477751
  H      -4.998130     -1.858745      1.297985
  H      -4.550930     -2.953766      2.666916
  H      -3.678646     -4.331265      0.298203
  H      -4.097712     -2.744141     -0.303175
  H      -2.437237     -3.905217     -1.750387
  H      -1.253530     -3.853363     -0.441875
  H      -0.692124     -1.889098     -1.585977
  H      -2.353001     -1.570041     -2.107323
  H      -2.932027     -0.473133     -0.115788
  H      -1.204652     -0.119420     -0.136982
  H      -0.839580     -2.204579      1.288371
  H      -1.721778     -0.927406      2.090658
  H      -7.970592     -1.276493     11.576318
  H      -8.473792     -2.882122     12.153852
  H      -9.686708     -1.614652     11.883018
  H      -9.250344     -1.667597      9.427346
  H      -9.720835     -3.276016     10.014833
  H      -7.296296     -3.923354     10.142614
  H      -6.848837     -2.351612      9.417010
  H      -8.380043     -4.494357      6.184375
  H      -6.694835     -5.844628      5.139378
  H      -5.600865     -4.389105      5.092860
  H      -7.967605     -6.270821      2.959560
  H      -9.007871     -5.184122      3.868623
  H      -9.509694     -5.363431      1.344360
  H      -7.975371     -4.521255      1.075982
  H      -9.362984     -2.641267      1.180607
  H     -10.575100     -3.443594      2.187653
  H      -9.423760     -2.979940      4.206401
  H      -9.079801     -1.538350      3.258731
  H      -7.062346     -2.317740      4.329577
  H      -6.892899     -2.462993      2.572839
  H      -3.244023      4.262494      7.354913
  H      -1.912110      3.862875      6.248091
  H      -1.899865      3.242981      7.914840
  H      -3.936251      1.851768      7.422267
  H      -3.977792      2.474923      5.762879
  H      -1.685715      0.842101      6.981069
  H      -1.761593      1.439708      5.296112
  H      -3.655677     -2.492504      5.645479
  H      -0.938892     -3.400794      5.413534
  H      -2.422747     -3.882124      4.559800
  H      -3.333106     -3.267271      7.924036
  H      -3.360694     -4.950860      8.426440
  H      -0.807379     -3.290444      8.127542
  H      -1.658043     -3.465458      9.660322
  H      -0.968306     -5.685898      9.971648
  H       0.369313     -5.153343      8.944202
  H      -2.056896     -6.844150      8.226398
  H      -0.355775     -7.133889      7.847455
  H      -1.454336     -6.487570      5.803579
  H      -0.369350     -5.192397      6.286364
  N      -4.416098     -2.258830      5.083174
  N      -4.617126     -1.177342      5.688369
  H      -4.787171     -1.300140      6.697693
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.543299067726
  N      -2.606284     -3.588391      2.629382
  C      -1.619305     -4.601709      2.310289
  C      -1.890020     -5.925314      3.034477
  N      -3.319333     -6.078074      3.383784
  C      -4.123003     -6.335660      2.163390
  C      -5.579877     -6.006270      2.411203
  N      -5.747523     -4.620613      2.876082
  Mo     -4.099847     -4.077988      4.068770
  N      -3.711099     -5.107151      5.831661
  C      -3.930193     -6.540339      5.763512
  C      -3.518871     -7.150214      4.395659
  H      -4.999800     -6.740560      5.931330
  H      -3.401069     -7.059343      6.573218
  H      -4.304356     -7.830104      4.045958
  H      -2.597706     -7.739005      4.489692
  H      -6.133916     -6.186163      1.473503
  H      -5.968959     -6.727660      3.153159
  H      -3.731554     -5.677020      1.384604
  H      -4.017843     -7.380615      1.830439
  H      -0.599443     -4.268211      2.587901
  H      -1.600277     -4.774857      1.225562
  H      -1.319170     -5.936365      3.966739
  H      -1.551636     -6.773264      2.418290
  C      -1.029478      2.796486      2.075162
  C      -2.420479      2.910233      1.446900
  C      -3.541205      2.675057      2.447854
  O      -3.526409      1.313755      2.972991
  C      -4.140690      0.372158      2.222013
  O      -4.736811      0.593006      1.174428
  N      -4.129067     -0.845932      2.878257
  C      -4.257695     -2.038059      2.076021
  C      -2.945645     -2.650698      1.523442
  C      -3.278293     -3.318246      0.143207
  C      -2.119584     -3.341221     -0.858152
  C      -1.722040     -1.909211     -1.253155
  C      -1.918089     -0.935854     -0.073626
  C      -1.784446     -1.652299      1.275375
  C      -8.745930     -2.031346     11.524716
  C      -8.946974     -2.505163     10.082821
  C      -7.664764     -3.096452      9.525062
  O      -7.944267     -3.662606      8.211151
  C      -6.969193     -3.638357      7.286074
  O      -5.840832     -3.187508      7.449307
  N      -7.443616     -4.156336      6.104106
  C      -6.656466     -4.746771      5.046477
  C      -7.030241     -4.381832      3.596120
  C      -8.234155     -5.203362      3.091036
  C      -8.787884     -4.625188      1.787331
  C      -9.468444     -3.266759      2.050313
  C      -8.890227     -2.597572      3.309298
  C      -7.388281     -2.867499      3.466964
  C      -2.588000      3.475507      7.031692
  C      -3.334573      2.225322      6.563639
  C      -2.361225      1.130091      6.168833
  O      -3.117505     -0.065628      5.764231
  C      -2.202707     -1.098666      5.384027
  O      -1.252985     -0.874480      4.633928
  N      -2.576752     -2.255965      5.947082
  C      -2.000128     -3.496030      5.575959
  C      -2.441414     -4.663882      6.494370
  C      -2.725056     -4.220260      7.950461
  C      -1.426592     -4.023123      8.737155
  C      -0.712063     -5.367133      8.983804
  C      -1.118934     -6.396883      7.920338
  C      -1.292796     -5.728149      6.552321
  H      -0.882194      3.578626      2.831066
  H      -0.251459      2.905008      1.310904
  H      -0.899516      1.822031      2.565711
  H      -2.535181      2.191803      0.623800
  H      -2.565675      3.917937      1.031469
  H      -4.527380      2.850336      2.000254
  H      -3.416153      3.291943      3.346968
  H      -3.307312     -0.968920      3.464623
  H      -4.999716     -1.845601      1.290840
  H      -4.560525     -2.930835      2.659097
  H      -3.686244     -4.324860      0.297816
  H      -4.094416     -2.736618     -0.307737
  H      -2.430314     -3.909212     -1.745038
  H      -1.253008     -3.863646     -0.431833
  H      -0.671610     -1.901820     -1.572242
  H      -2.327009     -1.571951     -2.104918
  H      -2.911056     -0.466755     -0.116777
  H      -1.181297     -0.124850     -0.126901
  H      -0.838860     -2.214939      1.302541
  H      -1.716749     -0.932232      2.101880
  H      -7.963164     -1.264768     11.581531
  H      -8.461250     -2.868325     12.173890
  H      -9.677364     -1.600771     11.907947
  H      -9.263322     -1.668242      9.444828
  H      -9.731888     -3.273076     10.044837
  H      -7.303209     -3.921954     10.155649
  H      -6.863637     -2.352716      9.419267
  H      -8.395455     -4.504679      6.193783
  H      -6.690221     -5.842936      5.155059
  H      -5.611552     -4.385041      5.124510
  H      -7.970956     -6.259939      2.964611
  H      -9.011487     -5.168013      3.868239
  H      -9.495797     -5.331846      1.337236
  H      -7.952398     -4.503235      1.082351
  H      -9.321879     -2.607907      1.184453
  H     -10.550340     -3.401133      2.179188
  H      -9.409194     -2.952009      4.211400
  H      -9.045020     -1.511168      3.269639
  H      -7.032014     -2.315263      4.346950
  H      -6.862356     -2.462833      2.590835
  H      -3.305141      4.260439      7.295416
  H      -1.932264      3.857213      6.239442
  H      -1.974483      3.254671      7.913666
  H      -3.986585      1.843457      7.362761
  H      -3.972705      2.450039      5.696315
  H      -1.712252      0.844311      7.011264
  H      -1.735113      1.426215      5.317190
  H      -3.633900     -2.519766      5.685872
  H      -0.908799     -3.416420      5.438227
  H      -2.388514     -3.879396      4.578527
  H      -3.315307     -3.297902      7.941747
  H      -3.352352     -4.987574      8.426721
  H      -0.785278     -3.336009      8.162597
  H      -1.647204     -3.521779      9.687849
  H      -0.971904     -5.752383      9.978251
  H       0.375544     -5.217161      8.964420
  H      -2.058426     -6.885269      8.214065
  H      -0.357836     -7.184067      7.840340
  H      -1.438909     -6.505471      5.794801
  H      -0.349629     -5.222182      6.298005
  N      -4.442456     -2.263993      5.083436
  N      -4.678611     -1.189852      5.666220
  H      -4.845543     -1.297622      6.682399
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.589138108773
  N      -2.619945     -3.588700      2.632243
  C      -1.628149     -4.597011      2.306009
  C      -1.890850     -5.920173      3.026210
  N      -3.320955     -6.073838      3.376601
  C      -4.129227     -6.333368      2.157028
  C      -5.582126     -6.010699      2.421452
  N      -5.740974     -4.628352      2.899260
  Mo     -4.096028     -4.073264      4.077186
  N      -3.687530     -5.112966      5.828406
  C      -3.920413     -6.545183      5.756650
  C      -3.519028     -7.150854      4.387619
  H      -4.989966     -6.740092      5.931764
  H      -3.389347     -7.068475      6.563011
  H      -4.306644     -7.827747      4.035643
  H      -2.596726     -7.740323      4.472002
  H      -6.147448     -6.182422      1.488515
  H      -5.967535     -6.738360      3.159858
  H      -3.742252     -5.674013      1.375809
  H      -4.018388     -7.378279      1.824370
  H      -0.608091     -4.259548      2.576104
  H      -1.617381     -4.765263      1.220332
  H      -1.320524     -5.935885      3.959326
  H      -1.554758     -6.769215      2.409464
  C      -1.050239      2.826385      2.051880
  C      -2.435320      2.928355      1.408521
  C      -3.565328      2.700688      2.399971
  O      -3.546301      1.345718      2.937527
  C      -4.155120      0.396390      2.189601
  O      -4.751158      0.603029      1.140451
  N      -4.129826     -0.816460      2.858772
  C      -4.259256     -2.015681      2.070129
  C      -2.949986     -2.642646      1.523310
  C      -3.279158     -3.310214      0.143052
  C      -2.115043     -3.339987     -0.852000
  C      -1.702112     -1.909881     -1.241189
  C      -1.896870     -0.936011     -0.060876
  C      -1.778206     -1.656156      1.287800
  C      -8.744188     -2.017291     11.539106
  C      -8.955268     -2.501276     10.102108
  C      -7.677977     -3.094697      9.537836
  O      -7.968219     -3.666656      8.229745
  C      -6.986508     -3.639731      7.303683
  O      -5.860738     -3.186981      7.474217
  N      -7.460284     -4.159400      6.122568
  C      -6.664415     -4.744515      5.068404
  C      -7.027419     -4.376943      3.615887
  C      -8.230324     -5.188466      3.098468
  C      -8.770227     -4.600644      1.793181
  C      -9.439229     -3.235365      2.056284
  C      -8.864365     -2.573367      3.321264
  C      -7.366869     -2.858384      3.486379
  C      -2.649425      3.473180      6.994794
  C      -3.362742      2.208051      6.514760
  C      -2.363102      1.122354      6.168365
  O      -3.096622     -0.083912      5.749215
  C      -2.164781     -1.110261      5.409274
  O      -1.202698     -0.890719      4.679687
  N      -2.546398     -2.269610      5.978955
  C      -1.965170     -3.507551      5.600786
  C      -2.417061     -4.683463      6.504091
  C      -2.709703     -4.255719      7.961218
  C      -1.415162     -4.073559      8.757958
  C      -0.708154     -5.424493      8.992648
  C      -1.112955     -6.440738      7.914325
  C      -1.275846     -5.756136      6.552967
  H      -0.912014      3.617942      2.801688
  H      -0.261892      2.929002      1.295692
  H      -0.920589      1.858360      2.555898
  H      -2.539253      2.200494      0.591223
  H      -2.579463      3.930471      0.976569
  H      -4.548472      2.869557      1.942289
  H      -3.450972      3.329734      3.292822
  H      -3.311188     -0.908968      3.456291
  H      -4.999424     -1.828588      1.283527
  H      -4.571228     -2.906409      2.650439
  H      -3.695663     -4.314218      0.293779
  H      -4.089767     -2.723143     -0.312307
  H      -2.423789     -3.905727     -1.742268
  H      -1.253635     -3.871836     -0.424553
  H      -0.649057     -1.911128     -1.555463
  H      -2.297536     -1.566419     -2.098532
  H      -2.885220     -0.457095     -0.112537
  H      -1.152971     -0.130051     -0.109768
  H      -0.837350     -2.227737      1.318792
  H      -1.709441     -0.940175      2.117633
  H      -7.961145     -1.248513     11.586207
  H      -8.452393     -2.849225     12.193894
  H      -9.672492     -1.584032     11.930256
  H      -9.277857     -1.667705      9.461211
  H      -9.742912     -3.268365     10.074376
  H      -7.309614     -3.915940     10.171451
  H      -6.879059     -2.349580      9.424205
  H      -8.410452     -4.515257      6.206883
  H      -6.685650     -5.841518      5.173460
  H      -5.621380     -4.381836      5.160843
  H      -7.973588     -6.247804      2.973134
  H      -9.014455     -5.151225      3.870323
  H      -9.481190     -5.299630      1.333561
  H      -7.929530     -4.484777      1.092102
  H      -9.281024     -2.575393      1.191983
  H     -10.524698     -3.359536      2.174098
  H      -9.394905     -2.924904      4.218907
  H      -9.011268     -1.485125      3.283655
  H      -7.003117     -2.312447      4.367222
  H      -6.833042     -2.462045      2.612124
  H      -3.383200      4.255274      7.223939
  H      -1.968930      3.855837      6.222157
  H      -2.063640      3.272749      7.901816
  H      -4.040266      1.829182      7.295005
  H      -3.973124      2.416740      5.623342
  H      -1.740904      0.852150      7.036339
  H      -1.711298      1.417418      5.335359
  H      -3.608472     -2.546390      5.723578
  H      -0.875349     -3.431850      5.463471
  H      -2.350021     -3.877729      4.596140
  H      -3.297995     -3.331993      7.958265
  H      -3.342577     -5.027654      8.424343
  H      -0.764254     -3.383286      8.197285
  H      -1.637765     -3.581417      9.713963
  H      -0.974945     -5.820761      9.982127
  H       0.381569     -5.281260      8.983177
  H      -2.057014     -6.928149      8.198887
  H      -0.357140     -7.233963      7.831129
  H      -1.420093     -6.523722      5.784122
  H      -0.328143     -5.252314      6.308505
  N      -4.463397     -2.272645      5.081239
  N      -4.733435     -1.205308      5.638459
  H      -4.895713     -1.295974      6.661464
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.625582776665
  N      -2.634707     -3.592137      2.633778
  C      -1.638603     -4.595596      2.299958
  C      -1.893639     -5.918832      3.016243
  N      -3.324076     -6.072386      3.367748
  C      -4.137937     -6.332471      2.150270
  C      -5.586407     -6.014498      2.433641
  N      -5.733868     -4.636173      2.925678
  Mo     -4.090624     -4.070582      4.085000
  N      -3.661450     -5.120940      5.822554
  C      -3.910439     -6.551267      5.748344
  C      -3.520565     -7.153780      4.377840
  H      -4.980029     -6.739007      5.931344
  H      -3.378121     -7.079489      6.551100
  H      -4.310814     -7.827360      4.024817
  H      -2.597715     -7.744388      4.452309
  H      -6.165000     -6.175858      1.506790
  H      -5.968018     -6.748049      3.168613
  H      -3.756211     -5.672465      1.366517
  H      -4.023158     -7.377104      1.817242
  H      -0.618207     -4.254151      2.562050
  H      -1.636430     -4.759305      1.213614
  H      -1.323621     -5.940012      3.949896
  H      -1.560354     -6.768646      2.398470
  C      -1.074525      2.862357      2.032014
  C      -2.452903      2.948781      1.372735
  C      -3.592765      2.726394      2.353636
  O      -3.568260      1.378164      2.905506
  C      -4.169625      0.419406      2.161260
  O      -4.764600      0.611951      1.109924
  N      -4.129488     -0.788460      2.841099
  C      -4.258860     -1.992968      2.063881
  C      -2.952722     -2.634930      1.523757
  C      -3.277636     -3.298811      0.141817
  C      -2.107518     -3.333796     -0.846196
  C      -1.677629     -1.905279     -1.225211
  C      -1.871095     -0.933883     -0.042035
  C      -1.769528     -1.660847      1.304377
  C      -8.746678     -1.998028     11.551892
  C      -8.965170     -2.494008     10.120405
  C      -7.690919     -3.088358      9.551829
  O      -7.989035     -3.667949      8.249473
  C      -7.003242     -3.640364      7.321710
  O      -5.879105     -3.185566      7.495470
  N      -7.477201     -4.163087      6.142900
  C      -6.671999     -4.742741      5.092824
  C      -7.023919     -4.371563      3.638350
  C      -8.225811     -5.173832      3.108662
  C      -8.752780     -4.577655      1.801976
  C      -9.411580     -3.206772      2.064979
  C      -8.840981     -2.551668      3.335660
  C      -7.347866     -2.849651      3.508483
  C      -2.714155      3.470222      6.948290
  C      -3.389385      2.187516      6.460040
  C      -2.362197      1.114240      6.163929
  O      -3.067476     -0.104329      5.732972
  C      -2.124612     -1.123985      5.433161
  O      -1.147266     -0.913376      4.725540
  N      -2.515706     -2.284202      6.009272
  C      -1.927820     -3.521266      5.624700
  C      -2.391612     -4.705258      6.511744
  C      -2.694872     -4.293738      7.969998
  C      -1.405214     -4.126259      8.777498
  C      -0.705260     -5.483435      9.000164
  C      -1.106689     -6.485990      7.907025
  C      -1.258027     -5.785804      6.552476
  H      -0.947843      3.663501      2.775001
  H      -0.276121      2.960853      1.284759
  H      -0.943424      1.901334      2.549435
  H      -2.543583      2.211118      0.561899
  H      -2.597475      3.944236      0.923961
  H      -4.572269      2.886240      1.884468
  H      -3.491686      3.368795      3.239043
  H      -3.317201     -0.850884      3.451725
  H      -4.995904     -1.809269      1.274402
  H      -4.582599     -2.881218      2.640509
  H      -3.703939     -4.299926      0.286045
  H      -4.081504     -2.704462     -0.317121
  H      -2.413866     -3.894241     -1.741460
  H      -1.252413     -3.876666     -0.418476
  H      -0.622196     -1.915404     -1.533819
  H      -2.262436     -1.552844     -2.087082
  H      -2.854051     -0.444174     -0.101993
  H      -1.119377     -0.133966     -0.083650
  H      -0.834162     -2.241851      1.338666
  H      -1.700273     -0.950996      2.139356
  H      -7.964951     -1.226151     11.589247
  H      -8.447323     -2.823332     12.213161
  H      -9.672677     -1.563230     11.948923
  H      -9.294485     -1.665338      9.475431
  H      -9.753851     -3.261357     10.102916
  H      -7.315421     -3.903891     10.189591
  H      -6.895303     -2.340861      9.430776
  H      -8.425186     -4.526292      6.223073
  H      -6.681714     -5.840530      5.193769
  H      -5.630257     -4.379851      5.201122
  H      -7.974840     -6.235403      2.985046
  H      -9.016505     -5.134950      3.874876
  H      -9.466000     -5.269320      1.333332
  H      -7.907385     -4.467053      1.104812
  H      -9.242736     -2.545871      1.202492
  H     -10.499859     -3.321988      2.172100
  H      -9.382570     -2.900854      4.228384
  H      -8.981326     -1.462060      3.300052
  H      -6.978384     -2.309322      4.389901
  H      -6.806807     -2.460272      2.636260
  H      -3.465677      4.246280      7.141431
  H      -2.011505      3.855404      6.195601
  H      -2.156543      3.293317      7.878745
  H      -4.090046      1.810062      7.221119
  H      -3.971873      2.376406      5.545733
  H      -1.767380      0.862580      7.056699
  H      -1.685441      1.410427      5.351019
  H      -3.577975     -2.571646      5.758411
  H      -0.838787     -3.447835      5.490803
  H      -2.307357     -3.877506      4.612820
  H      -3.281808     -3.369075      7.973073
  H      -3.332758     -5.070496      8.419258
  H      -0.745172     -3.432652      8.231269
  H      -1.630729     -3.643986      9.738467
  H      -0.979259     -5.890850      9.983931
  H       0.385978     -5.346250      9.000955
  H      -2.054832     -6.972802      8.181658
  H      -0.355694     -7.284290      7.820956
  H      -1.399784     -6.543288      5.772417
  H      -0.305986     -5.284184      6.318474
  N      -4.478170     -2.284948      5.076330
  N      -4.779024     -1.222296      5.607094
  H      -4.935415     -1.293951      6.636203
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.655453692006
  N      -2.650601     -3.597978      2.633784
  C      -1.650359     -4.596493      2.292401
  C      -1.898041     -5.920419      3.004730
  N      -3.328434     -6.073536      3.357036
  C      -4.148633     -6.332756      2.142688
  C      -5.592373     -6.017886      2.446607
  N      -5.726855     -4.644246      2.953979
  Mo     -4.084405     -4.069983      4.091425
  N      -3.634144     -5.130640      5.813687
  C      -3.900663     -6.558311      5.738371
  C      -3.523069     -7.158726      4.366193
  H      -4.970367     -6.737462      5.929360
  H      -3.367865     -7.091911      6.537488
  H      -4.316125     -7.829179      4.013393
  H      -2.600085     -7.750658      4.431140
  H      -6.185544     -6.167055      1.526949
  H      -5.969829     -6.757077      3.178251
  H      -3.773111     -5.671725      1.356467
  H      -4.031644     -7.376820      1.808255
  H      -0.629765     -4.250873      2.546731
  H      -1.656334     -4.756157      1.205616
  H      -1.328245     -5.947417      3.938697
  H      -1.567309     -6.770374      2.385381
  C      -1.103839      2.902026      2.019733
  C      -2.473900      2.971449      1.342334
  C      -3.625146      2.751665      2.310219
  O      -3.595040      1.410029      2.876165
  C      -4.186129      0.440701      2.135127
  O      -4.778284      0.619621      1.080472
  N      -4.130272     -0.762366      2.823328
  C      -4.257639     -1.971011      2.055988
  C      -2.954028     -2.627485      1.524563
  C      -3.272344     -3.284933      0.139286
  C      -2.095061     -3.322613     -0.840263
  C      -1.648404     -1.895048     -1.205237
  C      -1.842349     -0.928786     -0.017597
  C      -1.759646     -1.665043      1.324857
  C      -8.748378     -1.970477     11.561845
  C      -8.973395     -2.481164     10.136984
  C      -7.701077     -3.075935      9.565420
  O      -8.005703     -3.665756      8.269610
  C      -7.018934     -3.640107      7.338760
  O      -5.895492     -3.183080      7.510964
  N      -7.494383     -4.167945      6.163847
  C      -6.679449     -4.742170      5.118431
  C      -7.020411     -4.366878      3.662145
  C      -8.221138     -5.161698      3.121136
  C      -8.736797     -4.559449      1.812936
  C      -9.387651     -3.184340      2.074925
  C      -8.822144     -2.534869      3.350591
  C      -7.332947     -2.842756      3.531281
  C      -2.776194      3.465553      6.895217
  C      -3.411530      2.164391      6.402899
  C      -2.357467      1.105481      6.156853
  O      -3.031221     -0.126298      5.717319
  C      -2.082638     -1.139782      5.456413
  O      -1.087424     -0.940998      4.773292
  N      -2.485408     -2.300077      6.037600
  C      -1.889471     -3.536700      5.647263
  C      -2.366541     -4.728369      6.516975
  C      -2.682082     -4.332705      7.976215
  C      -1.398309     -4.179263      8.795308
  C      -0.705026     -5.542012      9.006694
  C      -1.101800     -6.531258      7.899226
  C      -1.240770     -5.816396      6.551262
  H      -0.991281      3.711676      2.756570
  H      -0.294787      2.998652      1.283098
  H      -0.971127      1.947512      2.549083
  H      -2.548646      2.224843      0.537554
  H      -2.619078      3.960132      0.877954
  H      -4.599854      2.901011      1.827575
  H      -3.540212      3.406778      3.188347
  H      -3.327942     -0.795971      3.449437
  H      -4.989491     -1.789378      1.261528
  H      -4.595331     -2.856100      2.628434
  H      -3.708372     -4.283396      0.274645
  H      -4.068737     -2.682681     -0.323064
  H      -2.397521     -3.875482     -1.742039
  H      -1.246942     -3.876748     -0.412221
  H      -0.590607     -1.913105     -1.506841
  H      -2.221734     -1.531981     -2.070907
  H      -2.819712     -0.428518     -0.085983
  H      -1.083020     -0.135062     -0.048955
  H      -0.829769     -2.254825      1.362429
  H      -1.691645     -0.962877      2.166379
  H      -7.969216     -1.194786     11.587995
  H      -8.440589     -2.787325     12.230646
  H      -9.672551     -1.534739     11.963328
  H      -9.310377     -1.659333      9.486489
  H      -9.761543     -3.249862     10.131112
  H      -7.317687     -3.884049     10.208510
  H      -6.909693     -2.325418      9.435735
  H      -8.439790     -4.538334      6.241670
  H      -6.679109     -5.840678      5.214900
  H      -5.638780     -4.379677      5.243711
  H      -7.974811     -6.224996      3.000193
  H      -9.017870     -5.121259      3.881786
  H      -9.451256     -5.245049      1.336462
  H      -7.887360     -4.453089      1.119439
  H      -9.209716     -2.522955      1.214065
  H     -10.478011     -3.292494      2.172232
  H      -9.373781     -2.882165      4.238373
  H      -8.957682     -1.444347      3.316421
  H      -6.960023     -2.306459      4.412855
  H      -6.785466     -2.458840      2.661108
  H      -3.545171      4.233193      7.052645
  H      -2.054493      3.854215      6.161653
  H      -2.246027      3.313316      7.846469
  H      -4.132335      1.787017      7.145524
  H      -3.966885      2.331259      5.467754
  H      -1.789922      0.873962      7.072717
  H      -1.657452      1.404682      5.364529
  H      -3.542584     -2.594820      5.789887
  H      -0.800550     -3.463854      5.520832
  H      -2.261752     -3.878261      4.628203
  H      -3.268199     -3.407425      7.984958
  H      -3.324646     -5.114198      8.411191
  H      -0.729605     -3.482394      8.263682
  H      -1.627850     -3.707014      9.760659
  H      -0.986688     -5.960176      9.984252
  H       0.387222     -5.410197      9.018071
  H      -2.053675     -7.017674      8.163202
  H      -0.354996     -7.333711      7.811026
  H      -1.379594     -6.563838      5.760470
  H      -0.284467     -5.317278      6.328208
  N      -4.487797     -2.300799      5.068484
  N      -4.815513     -1.240390      5.573804
  H      -4.965096     -1.292364      6.607913
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.680680658075
  N      -2.667834     -3.605383      2.631937
  C      -1.663383     -4.598738      2.283367
  C      -1.903892     -5.923976      2.991650
  N      -3.333867     -6.076987      3.344414
  C      -4.161120     -6.334144      2.134124
  C      -5.599968     -6.021402      2.459539
  N      -5.720909     -4.652986      2.983037
  Mo     -4.078311     -4.071375      4.095846
  N      -3.606383     -5.141352      5.801667
  C      -3.890956     -6.565826      5.726805
  C      -3.526005     -7.165230      4.352812
  H      -4.960789     -6.735462      5.925724
  H      -3.358239     -7.104940      6.522357
  H      -4.321807     -7.833214      4.001687
  H      -2.603067     -7.758380      4.408987
  H      -6.208332     -6.157218      1.547949
  H      -5.972653     -6.766096      3.188015
  H      -3.792952     -5.671425      1.345586
  H      -4.043495     -7.377334      1.797084
  H      -0.642923     -4.248658      2.530715
  H      -1.676529     -4.754938      1.196307
  H      -1.334281     -5.956658      3.925765
  H      -1.574876     -6.773253      2.370164
  C      -1.135149      2.939829      2.020635
  C      -2.494094      2.993679      1.320852
  C      -3.659799      2.775231      2.271456
  O      -3.626612      1.439742      2.850244
  C      -4.204781      0.459945      2.110699
  O      -4.790910      0.626647      1.050983
  N      -4.134112     -0.738616      2.804872
  C      -4.257064     -1.950589      2.045726
  C      -2.954578     -2.619995      1.525561
  C      -3.262691     -3.269049      0.135252
  C      -2.076694     -3.305920     -0.833906
  C      -1.615283     -1.878287     -1.181450
  C      -1.813080     -0.919594      0.011842
  C      -1.750359     -1.667028      1.348896
  C      -8.747152     -1.933013     11.567929
  C      -8.978746     -2.461755     10.151193
  C      -7.707719     -3.056820      9.577498
  O      -8.018343     -3.660014      8.289675
  C      -7.033585     -3.638957      7.354357
  O      -5.910123     -3.179288      7.520470
  N      -7.511763     -4.174536      6.184938
  C      -6.687000     -4.743490      5.144493
  C      -7.017758     -4.364062      3.686537
  C      -8.217232     -5.153851      3.136183
  C      -8.724014     -4.548326      1.826285
  C      -9.369478     -3.170265      2.086147
  C      -8.809240     -2.524553      3.365665
  C      -7.323167     -2.838919      3.553789
  C      -2.834219      3.459376      6.836662
  C      -3.429563      2.139578      6.344792
  C      -2.350097      1.096864      6.146458
  O      -2.990725     -0.148686      5.702091
  C      -2.040108     -1.156495      5.478043
  O      -1.025490     -0.970725      4.822105
  N      -2.456050     -2.316580      6.062595
  C      -1.851199     -3.552805      5.667475
  C      -2.342444     -4.751493      6.519298
  C      -2.671156     -4.371031      7.979388
  C      -1.393924     -4.230738      8.810437
  C      -0.706764     -5.598402      9.011357
  C      -1.098008     -6.575011      7.890357
  C      -1.224381     -5.846607      6.548653
  H      -1.039025      3.756362      2.752631
  H      -0.313599      3.035834      1.297511
  H      -1.003286      1.990716      2.560206
  H      -2.550406      2.239518      0.521281
  H      -2.637673      3.976211      0.842536
  H      -4.627628      2.914272      1.772174
  H      -3.593990      3.441501      3.143072
  H      -3.345966     -0.746251      3.449561
  H      -4.981164     -1.769954      1.243956
  H      -4.610478     -2.831694      2.613715
  H      -3.706951     -4.265658      0.259507
  H      -4.051537     -2.659457     -0.330804
  H      -2.372893     -3.849635     -1.743563
  H      -1.235644     -3.870341     -0.404891
  H      -0.554930     -1.902125     -1.474378
  H      -2.176608     -1.503966     -2.050457
  H      -2.785265     -0.410194     -0.065288
  H      -1.047314     -0.131313     -0.006402
  H      -0.825124     -2.263784      1.390210
  H      -1.686560     -0.973375      2.197781
  H      -7.971642     -1.152880     11.580502
  H      -8.429767     -2.739379     12.245452
  H      -9.669835     -1.496607     11.972747
  H      -9.324628     -1.648999      9.493545
  H      -9.764822     -3.232902     10.159175
  H      -7.315392     -3.855599     10.227157
  H      -6.921441     -2.302900      9.436932
  H      -8.454234     -4.552078      6.262540
  H      -6.678367     -5.842661      5.236284
  H      -5.647541     -4.381822      5.287195
  H      -7.974327     -6.218458      3.018959
  H      -9.019004     -5.111711      3.891936
  H      -9.438821     -5.229686      1.343848
  H      -7.871483     -4.445145      1.135734
  H      -9.184498     -2.508994      1.226352
  H     -10.461267     -3.273488      2.175187
  H      -9.369327     -2.870317      4.249025
  H      -8.941805     -1.433501      3.332099
  H      -6.948850     -2.304569      4.434996
  H      -6.770443     -2.459096      2.685363
  H      -3.620082      4.216404      6.960033
  H      -2.097275      3.852269      6.120110
  H      -2.329445      3.332362      7.805604
  H      -4.166708      1.760908      7.070870
  H      -3.959830      2.282899      5.391551
  H      -1.808311      0.886276      7.082770
  H      -1.629980      1.400953      5.373763
  H      -3.502883     -2.615020      5.817132
  H      -0.761888     -3.478915      5.552894
  H      -2.214478     -3.879263      4.641558
  H      -3.256929     -3.445437      7.993383
  H      -3.318037     -5.157039      8.400098
  H      -0.717263     -3.530690      8.293153
  H      -1.628368     -3.768446      9.779616
  H      -0.996197     -6.026732      9.982489
  H       0.386087     -5.471210      9.033185
  H      -2.053208     -7.061281      8.143345
  H      -0.354597     -7.380670      7.800588
  H      -1.360192     -6.584296      5.747793
  H      -0.263986     -5.350237      6.336591
  N      -4.493856     -2.319698      5.057294
  N      -4.844159     -1.259713      5.539015
  H      -4.986511     -1.292366      6.576904
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.702571390867
  N      -2.686301     -3.613971      2.627710
  C      -1.677639     -4.602026      2.272361
  C      -1.910992     -5.929038      2.976508
  N      -3.340107     -6.082512      3.329726
  C      -4.175300     -6.336505      2.124411
  C      -5.609195     -6.025453      2.471800
  N      -5.716809     -4.662701      3.012034
  Mo     -4.072952     -4.074723      4.097893
  N      -3.578247     -5.152526      5.786508
  C      -3.880731     -6.573477      5.713725
  C      -3.528793     -7.172919      4.337745
  H      -4.950624     -6.733064      5.920590
  H      -3.348308     -7.118004      6.505753
  H      -4.327263     -7.839297      3.989961
  H      -2.605963     -7.767091      4.385912
  H      -6.232751     -6.147369      1.568873
  H      -5.976398     -6.775647      3.197216
  H      -3.815702     -5.671239      1.333819
  H      -4.058473     -7.378495      1.783443
  H      -0.657653     -4.247280      2.513678
  H      -1.696915     -4.755335      1.185135
  H      -1.341310     -5.967009      3.910506
  H      -1.582791     -6.776788      2.352271
  C      -1.163573      2.974621      2.032994
  C      -2.509832      3.014940      1.309097
  C      -3.691453      2.796252      2.239813
  O      -3.657964      1.465947      2.829378
  C      -4.222696      0.477432      2.089039
  O      -4.800547      0.635115      1.023444
  N      -4.139673     -0.717586      2.785965
  C      -4.257490     -1.932087      2.032923
  C      -2.954823     -2.612771      1.526265
  C      -3.249239     -3.252392      0.129619
  C      -2.053211     -3.285351     -0.827354
  C      -1.579588     -1.856826     -1.155291
  C      -1.784510     -0.907433      0.044232
  C      -1.742316     -1.667156      1.374871
  C      -8.744961     -1.887076     11.569821
  C      -8.982835     -2.437029     10.162666
  C      -7.712372     -3.032086      9.587864
  O      -8.028226     -3.651604      8.309442
  C      -7.047587     -3.637253      7.369013
  O      -5.923748     -3.174372      7.525899
  N      -7.529044     -4.183290      6.206366
  C      -6.694682     -4.747145      5.170807
  C      -7.016506     -4.363777      3.711366
  C      -8.214937     -5.150790      3.154277
  C      -8.715758     -4.544379      1.842747
  C      -9.357988     -3.164383      2.099935
  C      -8.802332     -2.520807      3.382091
  C      -7.318450     -2.838624      3.576417
  C      -2.889147      3.452489      6.775333
  C      -3.445450      2.114469      6.287845
  C      -2.342342      1.089535      6.133233
  O      -2.949445     -0.169990      5.687408
  C      -1.998780     -1.172368      5.497231
  O      -0.964790     -0.998681      4.870306
  N      -2.427956     -2.332692      6.083226
  C      -1.813539     -3.568475      5.684487
  C      -2.319202     -4.773457      6.518402
  C      -2.661440     -4.407433      7.979150
  C      -1.391188     -4.278972      8.822217
  C      -0.709194     -5.650756      9.013560
  C      -1.094107     -6.615692      7.880018
  C      -1.208263     -5.875065      6.544152
  H      -1.084833      3.796138      2.761669
  H      -0.329051      3.071563      1.324821
  H      -1.034086      2.029581      2.580445
  H      -2.546863      2.255089      0.513567
  H      -2.650277      3.992421      0.819350
  H      -4.650904      2.925891      1.722262
  H      -3.646255      3.471733      3.105790
  H      -3.369153     -0.704295      3.451397
  H      -4.971191     -1.750695      1.221904
  H      -4.628601     -2.808176      2.596305
  H      -3.699580     -4.248125      0.241211
  H      -4.030902     -2.636676     -0.340666
  H      -2.340954     -3.819059     -1.745733
  H      -1.219009     -3.858634     -0.396478
  H      -0.516478     -1.884294     -1.438101
  H      -2.128757     -1.471297     -2.027283
  H      -2.752049     -0.390461     -0.041856
  H      -1.013613     -0.123773      0.041177
  H      -0.820738     -2.269059      1.420469
  H      -1.685444     -0.982207      2.231232
  H      -7.974231     -1.101881     11.566658
  H      -8.416928     -2.681029     12.257144
  H      -9.666690     -1.450362     11.976754
  H      -9.338761     -1.635549      9.496334
  H      -9.765248     -3.211741     10.186505
  H      -7.310184     -3.819699     10.245226
  H      -6.932076     -2.274455      9.434335
  H      -8.468218     -4.568105      6.285793
  H      -6.679695     -5.846946      5.257754
  H      -5.656797     -4.386597      5.330599
  H      -7.974502     -6.216391      3.041436
  H      -9.020323     -5.106697      3.906361
  H      -9.430453     -5.223256      1.356467
  H      -7.861349     -4.443352      1.153989
  H      -9.168192     -2.503649      1.240611
  H     -10.450676     -3.264553      2.182763
  H      -9.368853     -2.865491      4.261904
  H      -8.933444     -1.429500      3.348580
  H      -6.944120     -2.304507      4.456918
  H      -6.761874     -2.461462      2.709343
  H      -3.691325      4.196914      6.867206
  H      -2.140865      3.850335      6.073071
  H      -2.407159      3.350887      7.758960
  H      -4.194981      1.733111      6.999900
  H      -3.953414      2.233636      5.319540
  H      -1.824025      0.899644      7.087016
  H      -1.605532      1.400187      5.378724
  H      -3.459772     -2.631699      5.839621
  H      -0.723562     -3.492005      5.586088
  H      -2.166312     -3.879821      4.652219
  H      -3.247439     -3.481923      7.997909
  H      -3.312150     -5.197757      8.385940
  H      -0.707482     -3.575664      8.318817
  H      -1.631371     -3.826467      9.794687
  H      -1.006168     -6.088610      9.978271
  H       0.383919     -5.527187      9.045435
  H      -2.052090     -7.102325      8.122002
  H      -0.353035     -7.423475      7.789132
  H      -1.341074     -6.603537      5.734068
  H      -0.244118     -5.381429      6.342737
  N      -4.498087     -2.341045      5.042483
  N      -4.866852     -1.280369      5.503027
  H      -5.002217     -1.295029      6.543538
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.721989456471
  N      -2.704377     -3.623889      2.621444
  C      -1.691916     -4.607170      2.260107
  C      -1.918871     -5.936250      2.960132
  N      -3.346876     -6.090369      3.313759
  C      -4.190649     -6.339948      2.114067
  C      -5.619591     -6.029964      2.482936
  N      -5.714339     -4.673141      3.040163
  Mo     -4.068011     -4.080048      4.097659
  N      -3.550070     -5.163991      5.768934
  C      -3.870483     -6.581133      5.699829
  C      -3.531786     -7.181817      4.321885
  H      -4.940430     -6.729978      5.914389
  H      -3.338740     -7.130943      6.488548
  H      -4.333053     -7.847149      3.978949
  H      -2.609335     -7.777188      4.363091
  H      -6.257504     -6.137885      1.588712
  H      -5.981219     -6.785548      3.205241
  H      -3.840184     -5.671373      1.321914
  H      -4.076178     -7.380476      1.767959
  H      -0.672628     -4.248094      2.496685
  H      -1.716049     -4.758175      1.172801
  H      -1.348903     -5.979157      3.893827
  H      -1.590828     -6.781847      2.332678
  C      -1.195484      3.013059      2.050332
  C      -2.529074      3.039532      1.303467
  C      -3.725664      2.815863      2.213748
  O      -3.690975      1.489505      2.811289
  C      -4.240730      0.493049      2.068327
  O      -4.809697      0.643743      0.996830
  N      -4.146306     -0.699139      2.765530
  C      -4.257955     -1.916171      2.017289
  C      -2.953611     -2.606506      1.526668
  C      -3.231144     -3.236268      0.122725
  C      -2.023959     -3.262693     -0.820376
  C      -1.540733     -1.832630     -1.127445
  C      -1.755707     -0.893770      0.078501
  C      -1.734240     -1.666491      1.401900
  C      -8.743822     -1.834499     11.567255
  C      -8.987156     -2.407900     10.170799
  C      -7.716535     -3.002792      9.596166
  O      -8.036497     -3.640746      8.328144
  C      -7.060979     -3.634827      7.382817
  O      -5.936557     -3.168593      7.528991
  N      -7.545604     -4.193518      6.227804
  C      -6.702229     -4.752695      5.196850
  C      -7.016328     -4.365648      3.736028
  C      -8.214013     -5.151719      3.174714
  C      -8.711537     -4.546317      1.861680
  C      -9.352213     -3.165136      2.115931
  C      -8.800193     -2.522378      3.399650
  C      -7.317631     -2.841234      3.598840
  C      -2.932907      3.444398      6.715405
  C      -3.454234      2.090177      6.234874
  C      -2.330988      1.082116      6.119728
  O      -2.906812     -0.190274      5.674772
  C      -1.957423     -1.188138      5.515430
  O      -0.904274     -1.025106      4.919634
  N      -2.400184     -2.349084      6.100265
  C      -1.776318     -3.584407      5.698948
  C      -2.297082     -4.794556      6.515113
  C      -2.653223     -4.441885      7.976090
  C      -1.390460     -4.324454      8.831485
  C      -0.713324     -5.699921      9.014449
  C      -1.091327     -6.654113      7.869311
  C      -1.193079     -5.902617      6.538737
  H      -1.135427      3.837301      2.777736
  H      -0.349276      3.114931      1.356805
  H      -1.066485      2.070548      2.602280
  H      -2.545927      2.276359      0.510266
  H      -2.668094      4.013235      0.805749
  H      -4.676370      2.935409      1.678079
  H      -3.702472      3.498137      3.075393
  H      -3.396021     -0.669384      3.453013
  H      -4.958309     -1.732703      1.195007
  H      -4.648556     -2.785978      2.576139
  H      -3.685157     -4.232138      0.220606
  H      -4.006193     -2.615946     -0.352481
  H      -2.301323     -3.786056     -1.747884
  H      -1.196264     -3.843277     -0.386625
  H      -0.474691     -1.861801     -1.398874
  H      -2.077756     -1.436259     -2.002175
  H      -2.719193     -0.370738     -0.016658
  H      -0.981060     -0.113810      0.092322
  H      -0.815520     -2.272124      1.452169
  H      -1.686026     -0.990255      2.265516
  H      -7.978704     -1.043981     11.547005
  H      -8.404756     -2.614613     12.265105
  H      -9.665207     -1.397722     11.974948
  H      -9.353613     -1.619409      9.494627
  H      -9.764656     -3.186897     10.211709
  H      -7.304235     -3.777925     10.262069
  H      -6.942722     -2.241495      9.428367
  H      -8.481286     -4.585456      6.310685
  H      -6.683195     -5.853109      5.278915
  H      -5.666312     -4.393765      5.372942
  H      -7.975346     -6.218091      3.066625
  H      -9.021597     -5.105368      3.924432
  H      -9.425916     -5.224223      1.373536
  H      -7.856389     -4.446618      1.173561
  H      -9.159515     -2.505248      1.256555
  H     -10.445404     -3.263722      2.194519
  H      -9.371201     -2.866389      4.276854
  H      -8.930974     -1.431009      3.365813
  H      -6.944379     -2.306102      4.478488
  H      -6.758370     -2.465352      2.732857
  H      -3.749320      4.176277      6.778620
  H      -2.175758      3.846392      6.024969
  H      -2.471526      3.366831      7.711149
  H      -4.213672      1.706279      6.935081
  H      -3.941974      2.186675      5.254017
  H      -1.834255      0.911049      7.088353
  H      -1.579647      1.399096      5.382064
  H      -3.413847     -2.645542      5.857852
  H      -0.685570     -3.504688      5.621154
  H      -2.117149     -3.880555      4.660626
  H      -3.239495     -3.516497      7.998780
  H      -3.307852     -5.235922      8.369310
  H      -0.700090     -3.618112      8.341696
  H      -1.637274     -3.881338      9.806626
  H      -1.018010     -6.146439      9.972793
  H       0.379824     -5.579510      9.056232
  H      -2.051869     -7.141186      8.100149
  H      -0.351896     -7.463364      7.777988
  H      -1.323162     -6.622509      5.720318
  H      -0.225271     -5.412114      6.347661
  N      -4.500740     -2.363881      5.024054
  N      -4.883161     -1.301674      5.466633
  H      -5.013027     -1.300560      6.508679
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.739257063103
  N      -2.721150     -3.635376      2.613332
  C      -1.705443     -4.614818      2.247243
  C      -1.927282     -5.946142      2.943414
  N      -3.354146     -6.100997      3.297323
  C      -4.206700     -6.345063      2.103563
  C      -5.630838     -6.035525      2.492501
  N      -5.713502     -4.684746      3.066619
  Mo     -4.063444     -4.087567      4.095038
  N      -3.522081     -5.175734      5.749497
  C      -3.860765     -6.588787      5.685844
  C      -3.535445     -7.192138      4.306186
  H      -4.930823     -6.725957      5.907596
  H      -3.330311     -7.143669      6.471695
  H      -4.339808     -7.856713      3.969465
  H      -2.613804     -7.789180      4.341655
  H      -6.281549     -6.129775      1.606427
  H      -5.987344     -6.796361      3.211459
  H      -3.865295     -5.672559      1.310494
  H      -4.095991     -7.383945      1.751390
  H      -0.687022     -4.252043      2.480677
  H      -1.732862     -4.764164      1.159907
  H      -1.356942     -5.993492      3.876743
  H      -1.598831     -6.789214      2.312571
  C      -1.237462      3.056430      2.074083
  C      -2.557261      3.068336      1.303350
  C      -3.768794      2.833994      2.190897
  O      -3.731318      1.510406      2.793487
  C      -4.262145      0.505827      2.045895
  O      -4.820243      0.649797      0.967534
  N      -4.156388     -0.683589      2.742277
  C      -4.258686     -1.903799      1.998263
  C      -2.950502     -2.601484      1.527007
  C      -3.207348     -3.220964      0.114800
  C      -1.987528     -3.237495     -0.812106
  C      -1.498023     -1.804884     -1.096765
  C      -1.726903     -0.878049      0.115787
  C      -1.726253     -1.664746      1.430917
  C      -8.742691     -1.775162     11.559707
  C      -8.991292     -2.373989     10.175179
  C      -7.720156     -2.968660      9.601409
  O      -8.043605     -3.627005      8.344904
  C      -7.073851     -3.631131      7.394906
  O      -5.948816     -3.161380      7.529226
  N      -7.561346     -4.204760      6.248581
  C      -6.709796     -4.760082      5.222004
  C      -7.017197     -4.369787      3.759717
  C      -8.214484     -5.156403      3.196544
  C      -8.711071     -4.553699      1.882091
  C      -9.351380     -3.171802      2.133072
  C      -8.801872     -2.528525      3.417233
  C      -7.319880     -2.846603      3.619931
  C      -2.957378      3.435422      6.658577
  C      -3.451223      2.068134      6.186879
  C      -2.312849      1.073615      6.106093
  O      -2.862264     -0.209624      5.663901
  C      -1.915029     -1.204536      5.532940
  O      -0.842819     -1.051147      4.970637
  N      -2.372178     -2.365960      6.113941
  C      -1.739540     -3.601071      5.711185
  C      -2.276256     -4.815050      6.509994
  C      -2.646712     -4.474440      7.970618
  C      -1.391954     -4.367521      8.838717
  C      -0.719634     -5.746416      9.014631
  C      -1.090232     -6.690819      7.858830
  C      -1.179194     -5.929815      6.532956
  H      -1.199015      3.880823      2.802722
  H      -0.379871      3.167970      1.396200
  H      -1.107236      2.114709      2.627070
  H      -2.551327      2.304472      0.510497
  H      -2.696604      4.039673      0.801110
  H      -4.709739      2.942231      1.636043
  H      -3.770663      3.520261      3.049821
  H      -3.429916     -0.640165      3.453987
  H      -4.942460     -1.718123      1.162513
  H      -4.669877     -2.766102      2.552797
  H      -3.662099     -4.218249      0.197806
  H      -3.976504     -2.597898     -0.366296
  H      -2.251956     -3.750288     -1.749222
  H      -1.165852     -3.823485     -0.374161
  H      -0.428753     -1.833230     -1.355121
  H      -2.022747     -1.398177     -1.974210
  H      -2.687293     -0.351033      0.011179
  H      -0.950538     -0.100261      0.148618
  H      -0.809364     -2.272431      1.486504
  H      -1.688766     -0.997360      2.301772
  H      -7.983898     -0.979242     11.520828
  H      -8.392073     -2.540148     12.268528
  H      -9.664108     -1.338482     11.967347
  H      -9.368895     -1.600082      9.488347
  H      -9.762787     -3.157747     10.234626
  H      -7.297415     -3.730111     10.276441
  H      -6.953261     -2.203950      9.417862
  H      -8.493384     -4.603600      6.336533
  H      -6.689189     -5.861087      5.299443
  H      -5.676109     -4.403351      5.413265
  H      -7.977103     -6.223402      3.093528
  H      -9.022972     -5.107370      3.945135
  H      -9.425151     -5.231949      1.394014
  H      -7.856205     -4.454908      1.193489
  H      -9.157362     -2.513185      1.273043
  H     -10.444789     -3.269833      2.209274
  H      -9.375541     -2.871943      4.292894
  H      -8.933070     -1.437226      3.382548
  H      -6.948428     -2.309294      4.498466
  H      -6.759094     -2.471073      2.754585
  H      -3.784427      4.157031      6.697065
  H      -2.193106      3.839175      5.977070
  H      -2.513466      3.378905      7.663700
  H      -4.218781      1.683426      6.877771
  H      -3.921285      2.145038      5.195988
  H      -1.835357      0.918654      7.086983
  H      -1.548849      1.394940      5.383148
  H      -3.367366     -2.657383      5.871366
  H      -0.648146     -3.518227      5.658068
  H      -2.067155     -3.881955      4.666892
  H      -3.232996     -3.548995      7.996210
  H      -3.305635     -5.271382      8.350664
  H      -0.695017     -3.658503      8.362404
  H      -1.646288     -3.933273      9.815879
  H      -1.032337     -6.200649      9.966719
  H       0.373385     -5.628955      9.066300
  H      -2.053237     -7.178232      8.078384
  H      -0.351940     -7.501125      7.767849
  H      -1.306941     -6.641824      5.707092
  H      -0.207711     -5.443028      6.351841
  N      -4.502387     -2.387469      5.001481
  N      -4.893271     -1.322927      5.429755
  H      -5.020205     -1.308848      6.472279
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.754618725353
  N      -2.737036     -3.648570      2.602981
  C      -1.718329     -4.624825      2.233545
  C      -1.936001     -5.958383      2.926344
  N      -3.361683     -6.114410      3.280352
  C      -4.222866     -6.352228      2.092556
  C      -5.642632     -6.043100      2.499679
  N      -5.714589     -4.698590      3.090727
  Mo     -4.059697     -4.097572      4.089684
  N      -3.494036     -5.187904      5.728090
  C      -3.851302     -6.596619      5.671727
  C      -3.539456     -7.203936      4.290599
  H      -4.921518     -6.721198      5.900027
  H      -3.322708     -7.156258      6.455217
  H      -4.347227     -7.867968      3.961380
  H      -2.619018     -7.803119      4.321399
  H      -6.304160     -6.124164      1.620750
  H      -5.994635     -6.809389      3.214668
  H      -3.890220     -5.675130      1.299334
  H      -4.116768     -7.389260      1.733561
  H      -0.701051     -4.258697      2.465573
  H      -1.747256     -4.773123      1.146179
  H      -1.365353     -6.009215      3.859356
  H      -1.606365     -6.798707      2.292248
  C      -1.289561      3.101352      2.108267
  C      -2.593364      3.100792      1.311083
  C      -3.820710      2.849944      2.171837
  O      -3.780004      1.527222      2.774918
  C      -4.287853      0.515255      2.019827
  O      -4.832355      0.653282      0.933432
  N      -4.171066     -0.671591      2.714380
  C      -4.260582     -1.895698      1.974868
  C      -2.946252     -2.598147      1.526940
  C      -3.178344     -3.207434      0.105920
  C      -1.944245     -3.210855     -0.801883
  C      -1.451948     -1.774674     -1.062867
  C      -1.699010     -0.860991      0.156011
  C      -1.719440     -1.662287      1.462017
  C      -8.737471     -1.706026     11.545971
  C      -8.992946     -2.333047     10.175418
  C      -7.721717     -2.927824      9.601964
  O      -8.049366     -3.609289      8.358949
  C      -7.086414     -3.625465      7.403846
  O      -5.960896     -3.151621      7.524281
  N      -7.576739     -4.217216      6.268080
  C      -6.717968     -4.769964      5.245817
  C      -7.019443     -4.377095      3.781788
  C      -8.216686     -5.165417      3.218882
  C      -8.714454     -4.566795      1.903153
  C      -9.355098     -3.184420      2.150584
  C      -8.806810     -2.539377      3.434047
  C      -7.324754     -2.855446      3.638824
  C      -2.963385      3.426922      6.607942
  C      -3.438142      2.049703      6.146255
  C      -2.289435      1.064874      6.093944
  O      -2.818028     -0.227102      5.655739
  C      -1.873106     -1.220361      5.550880
  O      -0.782386     -1.074317      5.024175
  N      -2.344840     -2.382636      6.124614
  C      -1.703775     -3.617748      5.721141
  C      -2.256531     -4.834760      6.502881
  C      -2.641709     -4.505354      7.962627
  C      -1.395361     -4.408144      8.843611
  C      -0.727145     -5.789966      9.013432
  C      -1.089577     -6.725508      7.847768
  C      -1.165942     -5.956095      6.526174
  H      -1.275772      3.921861      2.842071
  H      -0.420015      3.227585      1.448464
  H      -1.157890      2.157640      2.657487
  H      -2.561761      2.340267      0.515469
  H      -2.733328      4.072142      0.809080
  H      -4.750200      2.947327      1.596092
  H      -3.850959      3.536090      3.030494
  H      -3.472387     -0.616874      3.452240
  H      -4.924579     -1.708337      1.123658
  H      -4.693210     -2.749262      2.525693
  H      -3.630820     -4.207403      0.173531
  H      -3.942239     -2.583794     -0.382563
  H      -2.192790     -3.713150     -1.748924
  H      -1.128241     -3.800279     -0.357974
  H      -0.379122     -1.799659     -1.306110
  H      -1.963950     -1.358419     -1.943322
  H      -2.657288     -0.332201      0.041037
  H      -0.923198     -0.083737      0.209878
  H      -0.803319     -2.270301      1.524205
  H      -1.695362     -1.003634      2.340033
  H      -7.985759     -0.904783     11.485470
  H      -8.373882     -2.454141     12.266130
  H      -9.658705     -1.269303     11.953813
  H      -9.383161     -1.575751      9.477254
  H      -9.757323     -3.121796     10.256389
  H      -7.287437     -3.673941     10.286640
  H      -6.962399     -2.160184      9.399899
  H      -8.504848     -4.622924      6.363190
  H      -6.698120     -5.871494      5.319250
  H      -5.686649     -4.415759      5.450830
  H      -7.980246     -6.232938      3.121119
  H      -9.024906     -5.113310      3.967503
  H      -9.428470     -5.246438      1.416990
  H      -7.860818     -4.468858      1.212964
  H      -9.161062     -2.527555      1.289294
  H     -10.448518     -3.282503      2.226139
  H      -9.381444     -2.881997      4.309307
  H      -8.938831     -1.448231      3.397923
  H      -6.955367     -2.314911      4.515868
  H      -6.763651     -2.479897      2.773393
  H      -3.797381      4.141288      6.626586
  H      -2.193699      3.829807      5.932118
  H      -2.532671      3.387716      7.619618
  H      -4.211982      1.666177      6.830746
  H      -3.894064      2.110492      5.147909
  H      -1.828282      0.923249      7.084612
  H      -1.514766      1.388428      5.383178
  H      -3.324618     -2.667944      5.879328
  H      -0.612143     -3.531926      5.696053
  H      -2.016982     -3.883339      4.670722
  H      -3.228008     -3.579832      7.990316
  H      -3.304939     -5.304750      8.329862
  H      -0.692273     -3.696371      8.380803
  H      -1.658147     -3.982542      9.822279
  H      -1.047755     -6.251315      9.959388
  H       0.365561     -5.674786      9.074836
  H      -2.054686     -7.213678      8.056000
  H      -0.351631     -7.536184      7.757652
  H      -1.291605     -6.660863      5.693632
  H      -0.190997     -5.473182      6.354468
  N      -4.504452     -2.411719      4.974744
  N      -4.899351     -1.344150      5.392516
  H      -5.027197     -1.320686      6.434417
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.768427385610
  N      -2.752210     -3.662998      2.590521
  C      -1.730788     -4.636634      2.218775
  C      -1.944894     -5.972177      2.908779
  N      -3.369179     -6.129855      3.263056
  C      -4.238877     -6.361073      2.081287
  C      -5.654679     -6.052477      2.504778
  N      -5.717181     -4.714497      3.112684
  Mo     -4.056611     -4.109549      4.081987
  N      -3.465254     -5.199994      5.705252
  C      -3.841144     -6.604225      5.657792
  C      -3.543198     -7.216603      4.275370
  H      -4.911451     -6.715524      5.892270
  H      -3.314570     -7.168208      6.439261
  H      -4.354814     -7.880116      3.954923
  H      -2.624320     -7.818413      4.302045
  H      -6.325132     -6.120892      1.631908
  H      -6.002895     -6.824508      3.215076
  H      -3.914548     -5.678938      1.288572
  H      -4.137936     -7.396127      1.715049
  H      -0.714847     -4.267473      2.450838
  H      -1.759717     -4.784280      1.131386
  H      -1.374069     -6.025201      3.841587
  H      -1.613401     -6.809790      2.271850
  C      -1.348547      3.143368      2.151880
  C      -2.634732      3.135095      1.326806
  C      -3.878052      2.863571      2.157552
  O      -3.834117      1.539704      2.756137
  C      -4.316062      0.521991      1.990661
  O      -4.844507      0.655522      0.895454
  N      -4.189045     -0.662692      2.682465
  C      -4.263577     -1.891176      1.947981
  C      -2.941660     -2.596515      1.526290
  C      -3.147065     -3.196026      0.096533
  C      -1.898179     -3.184827     -0.790508
  C      -1.405443     -1.744632     -1.027639
  C      -1.672753     -0.844475      0.197048
  C      -1.713939     -1.660435      1.493400
  C      -8.730950     -1.629446     11.526272
  C      -8.994108     -2.286609     10.171464
  C      -7.722973     -2.881547      9.598080
  O      -8.055023     -3.588165      8.370237
  C      -7.099137     -3.617846      7.410071
  O      -5.973496     -3.139198      7.515515
  N      -7.591749     -4.230539      6.286578
  C      -6.726644     -4.781956      5.268525
  C      -7.022578     -4.387176      3.802468
  C      -8.220032     -5.177703      3.241119
  C      -8.720333     -4.583743      1.924349
  C      -9.361424     -3.200911      2.168242
  C      -8.813247     -2.553430      3.450247
  C      -7.330747     -2.867157      3.655992
  C      -2.955304      3.420073      6.564470
  C      -3.417831      2.035311      6.113404
  C      -2.262457      1.057033      6.084428
  O      -2.775483     -0.241808      5.650981
  C      -1.832357     -1.234122      5.569951
  O      -0.724338     -1.092046      5.079996
  N      -2.318080     -2.398067      6.132871
  C      -1.668895     -3.633285      5.729101
  C      -2.236929     -4.853116      6.493978
  C      -2.636796     -4.534523      7.952522
  C      -1.398930     -4.446131      8.846104
  C      -0.733675     -5.830228      9.010305
  C      -1.087363     -6.757646      7.835463
  C      -1.151972     -5.980577      6.517933
  H      -1.360487      3.955497      2.894911
  H      -0.466966      3.288056      1.512164
  H      -1.216048      2.194573      2.692095
  H      -2.576313      2.382345      0.525157
  H      -2.774727      4.109199      0.830209
  H      -4.794767      2.952091      1.560223
  H      -3.938143      3.545289      3.018336
  H      -3.521491     -0.598631      3.447431
  H      -4.905452     -1.702420      1.080319
  H      -4.718459     -2.734741      2.495508
  H      -3.595402     -4.199260      0.149496
  H      -3.906109     -2.573389     -0.400422
  H      -2.129418     -3.676800     -1.747245
  H      -1.087675     -3.776597     -0.339697
  H      -0.329067     -1.764959     -1.254822
  H      -1.904716     -1.319455     -1.911116
  H      -2.629438     -0.315122      0.071522
  H      -0.899043     -0.066862      0.272763
  H      -0.798124     -2.267989      1.562896
  H      -1.704525     -1.010259      2.378077
  H      -7.987124     -0.823034     11.442062
  H      -8.353325     -2.359277     12.257826
  H      -9.651952     -1.192728     11.934474
  H      -9.398038     -1.547576      9.461699
  H      -9.750360     -3.080348     10.276127
  H      -7.276345     -3.610949     10.292667
  H      -6.971894     -2.111464      9.375503
  H      -8.515655     -4.643091      6.390484
  H      -6.709595     -5.883910      5.338642
  H      -5.697794     -4.430426      5.485786
  H      -7.984326     -6.245684      3.148343
  H      -9.027182     -5.122394      3.990596
  H      -9.434642     -5.265292      1.441344
  H      -7.868562     -4.486850      1.231792
  H      -9.168037     -2.546089      1.305333
  H     -10.454762     -3.299133      2.244326
  H      -9.387681     -2.894967      4.325971
  H      -8.946029     -1.462442      3.412332
  H      -6.963381     -2.322912      4.531376
  H      -6.770033     -2.491661      2.789927
  H      -3.793429      4.129820      6.567571
  H      -2.181627      3.819985      5.891553
  H      -2.533815      3.394914      7.580450
  H      -4.196428      1.654613      6.794017
  H      -3.863086      2.082887      5.109657
  H      -1.814697      0.926591      7.082763
  H      -1.479047      1.381055      5.383330
  H      -3.286824     -2.677113      5.882296
  H      -0.577677     -3.544783      5.734173
  H      -1.966470     -3.883734      4.672521
  H      -3.223180     -3.608971      7.981934
  H      -3.304000     -5.336214      8.307427
  H      -0.690422     -3.731217      8.396783
  H      -1.670812     -4.029173      9.825945
  H      -1.061615     -6.298402      9.950312
  H       0.358560     -5.716436      9.080995
  H      -2.054060     -7.247256      8.032619
  H      -0.348940     -7.567966      7.746337
  H      -1.275849     -6.678679      5.679379
  H      -0.173926     -5.501371      6.354832
  N      -4.507396     -2.435657      4.944673
  N      -4.902631     -1.364697      5.355586
  H      -5.036153     -1.335544      6.395865
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.780919976939
  N      -2.767201     -3.679274      2.575698
  C      -1.743626     -4.651070      2.202224
  C      -1.954750     -5.988175      2.890295
  N      -3.377329     -6.147700      3.245664
  C      -4.255826     -6.372309      2.070303
  C      -5.667767     -6.064074      2.508943
  N      -5.721388     -4.732781      3.133383
  Mo     -4.054046     -4.123864      4.072352
  N      -3.435376     -5.212344      5.681554
  C      -3.830066     -6.611960      5.644512
  C      -3.547152     -7.230556      4.260978
  H      -4.900289     -6.709161      5.885259
  H      -3.305349     -7.179893      6.424106
  H      -4.363358     -7.893238      3.950751
  H      -2.630291     -7.835682      4.283435
  H      -6.345741     -6.120317      1.641313
  H      -6.012870     -6.842011      3.214005
  H      -3.939399     -5.685146      1.278395
  H      -4.160601     -7.405414      1.696885
  H      -0.728935     -4.279474      2.434971
  H      -1.771925     -4.798453      1.114857
  H      -1.383821     -6.041996      3.822999
  H      -1.621157     -6.823501      2.251237
  C      -1.414107      3.182961      2.203833
  C      -2.680823      3.169588      1.349314
  C      -3.939810      2.874126      2.147264
  O      -3.891475      1.547822      2.737751
  C      -4.345058      0.525986      1.959673
  O      -4.855780      0.656449      0.855415
  N      -4.208240     -0.657100      2.647881
  C      -4.267457     -1.890026      1.918906
  C      -2.937374     -2.596817      1.524903
  C      -3.114125     -3.185254      0.085782
  C      -1.849738     -3.157252     -0.778451
  C      -1.358688     -1.712397     -0.989762
  C      -1.648784     -0.827465      0.240917
  C      -1.710867     -1.659301      1.526356
  C      -8.729112     -1.547179     11.500305
  C      -8.998477     -2.236155     10.162641
  C      -7.726630     -2.830419      9.590365
  O      -8.061804     -3.563947      8.379064
  C      -7.112218     -3.608068      7.414593
  O      -5.987141     -3.123476      7.504876
  N      -7.606081     -4.244355      6.305010
  C      -6.735721     -4.795816      5.290986
  C      -7.026561     -4.399881      3.822764
  C      -8.224571     -5.192612      3.263892
  C      -8.728280     -4.603424      1.946364
  C      -9.369485     -3.220000      2.186926
  C      -8.820412     -2.569813      3.466963
  C      -7.337266     -2.881424      3.672703
  C      -2.932609      3.414912      6.525629
  C      -3.389357      2.024672      6.085607
  C      -2.230873      1.049465      6.075846
  O      -2.733886     -0.254500      5.648151
  C      -1.792159     -1.246477      5.588788
  O      -0.668279     -1.105466      5.136079
  N      -2.291062     -2.412639      6.138050
  C      -1.634353     -3.648065      5.734526
  C      -2.216388     -4.870610      6.483143
  C      -2.630194     -4.562094      7.940266
  C      -1.400418     -4.481307      8.845537
  C      -0.736766     -5.866897      9.004696
  C      -1.081620     -6.787231      7.821703
  C      -1.136022     -6.003538      6.507822
  H      -1.453373      3.983872      2.957994
  H      -0.520400      3.348484      1.586365
  H      -1.281045      2.227672      2.732339
  H      -2.594027      2.427641      0.540037
  H      -2.821040      4.148018      0.861344
  H      -4.842668      2.954865      1.527962
  H      -4.030921      3.548169      3.011477
  H      -3.573332     -0.585370      3.439243
  H      -4.886037     -1.699626      1.034940
  H      -4.745414     -2.722399      2.463264
  H      -3.556703     -4.192115      0.123594
  H      -3.868335     -2.564354     -0.420263
  H      -2.061947     -3.637976     -1.745231
  H      -1.044764     -3.751003     -0.320375
  H      -0.278722     -1.726608     -1.199551
  H      -1.844776     -1.277956     -1.876078
  H      -2.604313     -0.298582      0.104704
  H      -0.878842     -0.048694      0.340151
  H      -0.794809     -2.265372      1.604242
  H      -1.718944     -1.018308      2.417858
  H      -7.994464     -0.735314     11.391577
  H      -8.336866     -2.257182     12.243552
  H      -9.650614     -1.111213     11.908084
  H      -9.416789     -1.517106      9.440851
  H      -9.745338     -3.035125     10.291965
  H      -7.267175     -3.541590     10.295356
  H      -6.984743     -2.057965      9.346295
  H      -8.525562     -4.663629      6.418991
  H      -6.723324     -5.898057      5.358669
  H      -5.709235     -4.447155      5.518683
  H      -7.989579     -6.261036      3.175650
  H      -9.030070     -5.134052      4.014850
  H      -9.443360     -5.287005      1.467382
  H      -7.878837     -4.507961      1.250826
  H      -9.177023     -2.567392      1.322192
  H     -10.462722     -3.318103      2.264315
  H      -9.393833     -2.909988      4.343804
  H      -8.953690     -1.478951      3.427097
  H      -6.971593     -2.333450      4.546380
  H      -6.777358     -2.506319      2.805602
  H      -3.772198      4.122883      6.516479
  H      -2.155590      3.809550      5.853499
  H      -2.517229      3.400991      7.544325
  H      -4.171936      1.648927      6.764357
  H      -3.826838      2.061723      5.077953
  H      -1.793592      0.928526      7.080035
  H      -1.440356      1.371670      5.381826
  H      -3.252735     -2.685168      5.880412
  H      -0.544281     -3.557576      5.770389
  H      -1.915274     -3.883840      4.672047
  H      -3.216607     -3.636500      7.971080
  H      -3.300840     -5.365862      8.283914
  H      -0.687481     -3.762893      8.409173
  H      -1.681540     -4.072689      9.826250
  H      -1.070965     -6.341419      9.939256
  H       0.354902     -5.753511      9.083761
  H      -2.049282     -7.278968      8.008681
  H      -0.342006     -7.596574      7.733594
  H      -1.258638     -6.695869      5.664173
  H      -0.155311     -5.527759      6.351946
  N      -4.510710     -2.459025      4.912133
  N      -4.902926     -1.384555      5.319361
  H      -5.046507     -1.353064      6.357228
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.792189666401
  N      -2.782638     -3.697005      2.558665
  C      -1.757791     -4.667608      2.182742
  C      -1.966000     -6.006024      2.869511
  N      -3.386404     -6.167565      3.227724
  C      -4.274580     -6.385466      2.059522
  C      -5.682460     -6.077550      2.513113
  N      -5.727207     -4.753338      3.154239
  Mo     -4.051660     -4.140654      4.061552
  N      -3.403559     -5.225482      5.657237
  C      -3.816939     -6.620449      5.631586
  C      -3.550912     -7.245897      4.246873
  H      -4.886714     -6.702976      5.879274
  H      -3.293336     -7.192130      6.408965
  H      -4.372566     -7.907259      3.948431
  H      -2.636453     -7.854945      4.264039
  H      -6.367192     -6.121651      1.650326
  H      -6.024782     -6.861788      3.212284
  H      -3.966013     -5.693337      1.268496
  H      -4.185570     -7.416621      1.678975
  H      -0.743918     -4.294383      2.415674
  H      -1.786381     -4.814732      1.095379
  H      -1.394516     -6.059738      3.801875
  H      -1.630696     -6.839438      2.228640
  C      -1.482517      3.220985      2.257838
  C      -2.730500      3.202792      1.376253
  C      -4.002733      2.882636      2.142924
  O      -3.947860      1.553410      2.723857
  C      -4.372969      0.529183      1.932278
  O      -4.865974      0.658472      0.819609
  N      -4.226183     -0.653529      2.615189
  C      -4.272011     -1.890240      1.890710
  C      -2.934115     -2.598139      1.523565
  C      -3.081057     -3.173358      0.074580
  C      -1.800626     -3.127480     -0.764897
  C      -1.311947     -1.677919     -0.948212
  C      -1.626243     -0.810095      0.288678
  C      -1.709966     -1.659459      1.561517
  C      -8.741737     -1.461559     11.466981
  C      -9.012235     -2.184600     10.147628
  C      -7.737105     -2.775555      9.579520
  O      -8.071624     -3.538143      8.385959
  C      -7.126365     -3.596878      7.418879
  O      -6.003093     -3.104269      7.494730
  N      -7.619453     -4.259538      6.324761
  C      -6.744816     -4.811963      5.314526
  C      -7.031294     -4.415142      3.844324
  C      -8.230354     -5.209534      3.288379
  C      -8.738050     -4.624323      1.970666
  C      -9.378716     -3.240173      2.208857
  C      -8.827862     -2.587920      3.486924
  C      -7.343997     -2.898004      3.691661
  C      -2.896319      3.410905      6.488156
  C      -3.352775      2.016772      6.059918
  C      -2.194033      1.041732      6.064953
  O      -2.692458     -0.266102      5.645035
  C      -1.751778     -1.258041      5.604731
  O      -0.614187     -1.115971      5.187665
  N      -2.262235     -2.426703      6.139118
  C      -1.598876     -3.662482      5.736667
  C      -2.193389     -4.887772      6.469974
  C      -2.619895     -4.588261      7.925548
  C      -1.397499     -4.513376      8.841214
  C      -0.733859     -5.899533      8.996056
  C      -1.070197     -6.814192      7.806260
  C      -1.116526     -6.025333      6.495295
  H      -1.548347      4.010430      3.022223
  H      -0.578405      3.407244      1.661749
  H      -1.347756      2.259883      2.775214
  H      -2.616665      2.472302      0.559849
  H      -2.872469      4.185517      0.897434
  H      -4.892309      2.956003      1.503632
  H      -4.122876      3.547666      3.010627
  H      -3.623343     -0.576598      3.430905
  H      -4.867353     -1.696568      0.991692
  H      -4.774065     -2.710579      2.431372
  H      -3.516885     -4.183807      0.096502
  H      -3.829976     -2.553968     -0.440695
  H      -1.992540     -3.595616     -1.742036
  H      -1.001786     -3.723793     -0.299365
  H      -0.228474     -1.685662     -1.139468
  H      -1.784105     -1.233151     -1.836949
  H      -2.580427     -0.281637      0.141762
  H      -0.860855     -0.030421      0.412988
  H      -0.793821     -2.264096      1.648362
  H      -1.737750     -1.029152      2.460306
  H      -8.018664     -0.642907     11.334095
  H      -8.334559     -2.149270     12.223048
  H      -9.665851     -1.028502     11.871940
  H      -9.445385     -1.488105      9.412637
  H      -9.747565     -2.989940     10.301401
  H      -7.264412     -3.466139     10.296108
  H      -7.006153     -1.999832      9.313918
  H      -8.534176     -4.685683      6.449632
  H      -6.738474     -5.914346      5.380416
  H      -5.720367     -4.466309      5.550782
  H      -7.996237     -6.278375      3.203671
  H      -9.033750     -5.148016      4.041337
  H      -9.454471     -5.309566      1.496005
  H      -7.891305     -4.530483      1.271677
  H      -9.187194     -2.589455      1.342508
  H     -10.471881     -3.337712      2.287966
  H      -9.399716     -2.926958      4.365170
  H      -8.961330     -1.497117      3.445636
  H      -6.979539     -2.347123      4.564026
  H      -6.785101     -2.523128      2.823559
  H      -3.735317      4.119441      6.469936
  H      -2.116925      3.798367      5.814634
  H      -2.483835      3.406149      7.508124
  H      -4.138194      1.647945      6.739148
  H      -3.785795      2.045455      5.049944
  H      -1.763286      0.929353      7.072977
  H      -1.398765      1.359764      5.374385
  H      -3.219596     -2.692231      5.874012
  H      -0.510636     -3.570928      5.802670
  H      -1.862475     -3.884246      4.668895
  H      -3.206355     -3.662658      7.957361
  H      -3.293229     -5.393923      8.259484
  H      -0.681392     -3.791075      8.416791
  H      -1.687664     -4.112524      9.822506
  H      -1.072832     -6.379738      9.925973
  H       0.357189     -5.785428      9.082201
  H      -2.038130     -7.308723      7.984554
  H      -0.328769     -7.622027      7.719224
  H      -1.238708     -6.713172      5.647751
  H      -0.133623     -5.552677      6.344678
  N      -4.513667     -2.482097      4.878977
  N      -4.900103     -1.404405      5.285492
  H      -5.056706     -1.373576      6.320453
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.802325381699
  N      -2.798695     -3.714379      2.540309
  C      -1.772915     -4.683752      2.160701
  C      -1.976990     -6.023331      2.846508
  N      -3.394713     -6.187568      3.209172
  C      -4.293148     -6.398879      2.048630
  C      -5.697143     -6.092263      2.516870
  N      -5.733944     -4.775939      3.175561
  Mo     -4.049459     -4.159123      4.050421
  N      -3.370050     -5.238900      5.632672
  C      -3.800774     -6.629522      5.618371
  C      -3.552553     -7.261524      4.232391
  H      -4.869695     -6.697774      5.873407
  H      -3.277295     -7.204727      6.393060
  H      -4.379992     -7.921285      3.946558
  H      -2.640545     -7.874538      4.243019
  H      -6.387777     -6.124074      1.658452
  H      -6.036765     -6.883694      3.209000
  H      -3.992601     -5.701626      1.258689
  H      -4.209962     -7.427926      1.660856
  H      -0.759589     -4.309040      2.392888
  H      -1.803098     -4.830433      1.073384
  H      -1.404147     -6.076305      3.778100
  H      -1.640324     -6.854874      2.203742
  C      -1.540394      3.254732      2.301307
  C      -2.775753      3.232261      1.402213
  C      -4.055849      2.890792      2.146739
  O      -3.993214      1.558290      2.717709
  C      -4.394726      0.534267      1.912873
  O      -4.872066      0.665641      0.793420
  N      -4.239580     -0.650030      2.587967
  C      -4.276750     -1.889114      1.865671
  C      -2.932742     -2.599335      1.522450
  C      -3.053352     -3.159676      0.063952
  C      -1.758712     -3.098582     -0.752525
  C      -1.270427     -1.645707     -0.908272
  C      -1.605208     -0.795090      0.334961
  C      -1.709891     -1.661967      1.594594
  C      -8.765311     -1.373510     11.426186
  C      -9.032931     -2.132923     10.126812
  C      -7.752649     -2.718268      9.564739
  O      -8.083869     -3.511910      8.390594
  C      -7.141587     -3.585627      7.422011
  O      -6.021095     -3.083558      7.483394
  N      -7.632304     -4.277267      6.345344
  C      -6.754130     -4.831195      5.338881
  C      -7.036579     -4.433351      3.867001
  C      -8.236963     -5.228468      3.313375
  C      -8.748478     -4.645422      1.996198
  C      -9.387966     -3.260528      2.233593
  C      -8.835231     -2.607855      3.510499
  C      -7.350760     -2.917125      3.713907
  C      -2.862436      3.407112      6.459638
  C      -3.318424      2.009530      6.041676
  C      -2.158982      1.035277      6.056816
  O      -2.654742     -0.276108      5.645363
  C      -1.713732     -1.267209      5.621200
  O      -0.564532     -1.121371      5.238220
  N      -2.233241     -2.439737      6.138495
  C      -1.563093     -3.675150      5.737346
  C      -2.168410     -4.903881      6.455348
  C      -2.606975     -4.613090      7.909266
  C      -1.391539     -4.542183      8.834475
  C      -0.725736     -5.927787      8.985171
  C      -1.053204     -6.837775      7.789345
  C      -1.093588     -6.044645      6.480849
  H      -1.625965      4.034900      3.073227
  H      -0.630308      3.457880      1.719995
  H      -1.402265      2.289937      2.810706
  H      -2.642832      2.511666      0.579931
  H      -2.921552      4.218362      0.931462
  H      -4.935971      2.958619      1.493823
  H      -4.196609      3.546729      3.018377
  H      -3.667279     -0.572293      3.425369
  H      -4.849881     -1.689158      0.953634
  H      -4.804224     -2.696639      2.401851
  H      -3.483739     -4.172653      0.070840
  H      -3.796528     -2.539961     -0.458829
  H      -1.932737     -3.553284     -1.739323
  H      -0.966694     -3.699359     -0.281049
  H      -0.184091     -1.649213     -1.082826
  H      -1.729332     -1.189418     -1.798128
  H      -2.557042     -0.265002      0.179197
  H      -0.842748     -0.016800      0.482710
  H      -0.794886     -2.267064      1.688896
  H      -1.755538     -1.043150      2.500471
  H      -8.056126     -0.547101     11.268652
  H      -8.342560     -2.036160     12.195971
  H      -9.693637     -0.945305     11.826696
  H      -9.481648     -1.461733      9.377763
  H      -9.754712     -2.945380     10.305553
  H      -7.265933     -3.385766     10.293704
  H      -7.034418     -1.938651      9.276864
  H      -8.541822     -4.710521      6.481999
  H      -6.754296     -5.933573      5.403583
  H      -5.731625     -4.488112      5.582354
  H      -8.003885     -6.297637      3.230612
  H      -9.038228     -5.164825      4.068417
  H      -9.466585     -5.331505      1.525217
  H      -7.904431     -4.552930      1.293819
  H      -9.196866     -2.610757      1.366438
  H     -10.481123     -3.357052      2.314058
  H      -9.405551     -2.946707      4.389757
  H      -8.968658     -1.517037      3.469090
  H      -6.987574     -2.365125      4.586155
  H      -6.792375     -2.541309      2.845741
  H      -3.701510      4.115440      6.435648
  H      -2.082636      3.789358      5.783776
  H      -2.450548      3.409871      7.479885
  H      -4.104786      1.646135      6.722717
  H      -3.749799      2.031600      5.030724
  H      -1.731067      0.930813      7.066888
  H      -1.361922      1.349634      5.366645
  H      -3.187539     -2.698018      5.865468
  H      -0.477370     -3.582816      5.832936
  H      -1.808085     -3.883360      4.664491
  H      -3.194029     -3.687801      7.941830
  H      -3.281948     -5.420973      8.234454
  H      -0.673766     -3.815053      8.421438
  H      -1.690892     -4.149138      9.816201
  H      -1.068006     -6.413659      9.910927
  H       0.364566     -5.811389      9.077469
  H      -2.020580     -7.336205      7.959994
  H      -0.309060     -7.643264      7.703311
  H      -1.215680     -6.728943      5.630207
  H      -0.109103     -5.574295      6.334018
  N      -4.517267     -2.504990      4.847528
  N      -4.896782     -1.424988      5.256310
  H      -5.069455     -1.398502      6.287999
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.811436225417
  N      -2.816018     -3.731960      2.520357
  C      -1.789372     -4.700072      2.136255
  C      -1.988092     -6.040816      2.821760
  N      -3.402942     -6.208339      3.190675
  C      -4.311906     -6.413962      2.038186
  C      -5.712288     -6.109330      2.520326
  N      -5.742001     -4.801395      3.196721
  Mo     -4.048151     -4.179572      4.038329
  N      -3.336628     -5.251940      5.607951
  C      -3.783001     -6.638717      5.605386
  C      -3.552962     -7.277691      4.218641
  H      -4.850671     -6.693349      5.868113
  H      -3.258737     -7.216699      6.377347
  H      -4.386302     -7.935756      3.946196
  H      -2.643368     -7.894524      4.221990
  H      -6.407938     -6.128980      1.665766
  H      -6.049602     -6.908366      3.204624
  H      -4.019224     -5.712026      1.249105
  H      -4.233947     -7.441015      1.643840
  H      -0.776422     -4.323711      2.366711
  H      -1.822076     -4.846214      1.049024
  H      -1.412489     -6.092694      3.751806
  H      -1.650858     -6.870606      2.176875
  C      -1.591247      3.278485      2.354297
  C      -2.811236      3.255413      1.434584
  C      -4.101399      2.896954      2.153887
  O      -4.035787      1.560956      2.715527
  C      -4.413913      0.538879      1.896319
  O      -4.872047      0.673869      0.769082
  N      -4.253832     -0.647672      2.563281
  C      -4.283604     -1.888210      1.841983
  C      -2.934268     -2.600718      1.521070
  C      -3.029679     -3.142865      0.052519
  C      -1.721476     -3.066647     -0.740845
  C      -1.233115     -1.610829     -0.866484
  C      -1.587695     -0.779299      0.384006
  C      -1.713200     -1.665145      1.628439
  C      -8.787178     -1.280707     11.378992
  C      -9.051896     -2.077819     10.101799
  C      -7.767050     -2.658614      9.545591
  O      -8.095740     -3.484222      8.392972
  C      -7.156265     -3.575134      7.423161
  O      -6.038339     -3.064768      7.469189
  N      -7.644838     -4.296922      6.366052
  C      -6.764404     -4.853443      5.363107
  C      -7.043026     -4.455001      3.889686
  C      -8.244668     -5.250238      3.337667
  C      -8.759509     -4.668022      2.021383
  C      -9.397493     -3.282398      2.258885
  C      -8.843304     -2.630454      3.535382
  C      -7.358395     -2.939268      3.737717
  C      -2.832823      3.404155      6.431398
  C      -3.287793      2.002742      6.024501
  C      -2.127220      1.029882      6.048204
  O      -2.621094     -0.285343      5.646778
  C      -1.678519     -1.274632      5.637484
  O      -0.519350     -1.123456      5.287608
  N      -2.205414     -2.451889      6.135568
  C      -1.528152     -3.685902      5.736186
  C      -2.143027     -4.918316      6.439298
  C      -2.592910     -4.635276      7.891423
  C      -1.383904     -4.566468      8.825254
  C      -0.714214     -5.950610      8.972300
  C      -1.032938     -6.857245      7.771553
  C      -1.069318     -6.061159      6.464779
  H      -1.696499      4.049826      3.132654
  H      -0.673328      3.495195      1.790523
  H      -1.454139      2.310153      2.857176
  H      -2.659978      2.543763      0.607729
  H      -2.956698      4.244927      0.970837
  H      -4.970000      2.961652      1.485453
  H      -4.262482      3.544182      3.028551
  H      -3.713550     -0.571975      3.421502
  H      -4.835263     -1.680993      0.918339
  H      -4.836166     -2.682523      2.372931
  H      -3.455536     -4.157748      0.042728
  H      -3.766336     -2.520462     -0.475890
  H      -1.877926     -3.506010     -1.737516
  H      -0.936889     -3.673431     -0.264689
  H      -0.144230     -1.610635     -1.024672
  H      -1.678717     -1.141293     -1.756229
  H      -2.536868     -0.246846      0.220660
  H      -0.827760     -0.003643      0.555807
  H      -0.799715     -2.271212      1.729606
  H      -1.777292     -1.059793      2.542145
  H      -8.092139     -0.447716     11.195191
  H      -8.348928     -1.916567     12.162598
  H      -9.719432     -0.856779     11.774964
  H      -9.516058     -1.433496      9.338682
  H      -9.760056     -2.896022     10.307020
  H      -7.266285     -3.301712     10.286875
  H      -7.061708     -1.876414      9.233872
  H      -8.549247     -4.736260      6.515476
  H      -6.771057     -5.955655      5.427840
  H      -5.743747     -4.512382      5.612332
  H      -8.012512     -6.319643      3.255664
  H      -9.044049     -5.185311      4.094581
  H      -9.479376     -5.354362      1.553375
  H      -7.917936     -4.576628      1.315949
  H      -9.206167     -2.632891      1.391572
  H     -10.490715     -3.377628      2.340040
  H      -9.412364     -2.969917      4.415155
  H      -8.976697     -1.539584      3.494769
  H      -6.996886     -2.387701      4.610982
  H      -6.799793     -2.561291      2.870530
  H      -3.672615      4.111512      6.402621
  H      -2.053799      3.781865      5.752142
  H      -2.420308      3.414911      7.451375
  H      -4.074049      1.644546      6.708410
  H      -3.718903      2.017723      5.013137
  H      -1.699958      0.934010      7.059344
  H      -1.329966      1.340206      5.356551
  H      -3.157228     -2.702562      5.854088
  H      -0.445579     -3.592907      5.860497
  H      -1.753128     -3.881429      4.658297
  H      -3.181020     -3.710510      7.924154
  H      -3.268668     -5.445477      8.209090
  H      -0.665782     -3.833944      8.422651
  H      -1.692224     -4.180884      9.807211
  H      -1.058371     -6.441749      9.894570
  H       0.375271     -5.830704      9.069685
  H      -1.999136     -7.360186      7.935889
  H      -0.285533     -7.659892      7.686721
  H      -1.192021     -6.743035      5.612005
  H      -0.083671     -5.592724      6.320119
  N      -4.521905     -2.527933      4.816846
  N      -4.893901     -1.446441      5.229576
  H      -5.085566     -1.427135      6.257540
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.826333041062
  N      -2.850320     -3.724308      2.494274
  C      -1.821246     -4.690083      2.098675
  C      -2.009528     -6.041766      2.771874
  N      -3.418304     -6.225631      3.153127
  C      -4.349025     -6.425673      2.020578
  C      -5.741042     -6.128802      2.535943
  N      -5.759538     -4.832184      3.229950
  Mo     -4.049566     -4.201309      4.012111
  N      -3.284795     -5.262224      5.560107
  C      -3.740580     -6.645943      5.568967
  C      -3.541867     -7.292026      4.181599
  H      -4.802395     -6.692805      5.847067
  H      -3.206352     -7.223435      6.333716
  H      -4.381260     -7.950656      3.930372
  H      -2.632967     -7.910036      4.170513
  H      -6.451032     -6.139198      1.695458
  H      -6.063843     -6.934418      3.217810
  H      -4.075510     -5.715682      1.230859
  H      -4.280353     -7.449134      1.614994
  H      -0.809966     -4.312998      2.332463
  H      -1.854785     -4.825849      1.010196
  H      -1.429093     -6.095502      3.699103
  H      -1.667295     -6.862452      2.117544
  C      -1.622740      3.304607      2.403369
  C      -2.808102      3.282126      1.437400
  C      -4.124131      2.926283      2.109449
  O      -4.079044      1.593634      2.680771
  C      -4.417448      0.574594      1.840408
  O      -4.816480      0.713741      0.687139
  N      -4.284616     -0.607370      2.505581
  C      -4.300726     -1.849586      1.784889
  C      -2.947175     -2.583144      1.513904
  C      -3.004476     -3.109952      0.037976
  C      -1.669735     -3.032262     -0.710160
  C      -1.166283     -1.579186     -0.801205
  C      -1.553944     -0.761311      0.447025
  C      -1.725834     -1.662183      1.671672
  C      -8.802266     -1.159477     11.328109
  C      -9.054366     -2.000651     10.083252
  C      -7.762083     -2.576617      9.538381
  O      -8.084535     -3.437240      8.413234
  C      -7.157843     -3.564525      7.433392
  O      -6.031378     -3.064775      7.438094
  N      -7.666215     -4.313946      6.409495
  C      -6.791013     -4.883445      5.414631
  C      -7.059920     -4.491488      3.933730
  C      -8.259099     -5.295016      3.386089
  C      -8.781423     -4.720133      2.069618
  C      -9.424368     -3.336737      2.304228
  C      -8.870128     -2.679060      3.577525
  C      -7.383208     -2.979031      3.778939
  C      -2.872806      3.388483      6.410199
  C      -3.283801      1.961225      6.015105
  C      -2.089816      1.027697      6.060936
  O      -2.557632     -0.301855      5.681023
  C      -1.612341     -1.280452      5.697536
  O      -0.453797     -1.117244      5.395912
  N      -2.151792     -2.472409      6.148820
  C      -1.454451     -3.698096      5.744910
  C      -2.098254     -4.940846      6.406659
  C      -2.579722     -4.669770      7.851158
  C      -1.388952     -4.615552      8.811229
  C      -0.724857     -6.002134      8.958056
  C      -1.021023     -6.896407      7.741787
  C      -1.029166     -6.088636      6.439975
  H      -1.758500      4.074561      3.176065
  H      -0.687108      3.521138      1.871887
  H      -1.500413      2.337815      2.915584
  H      -2.625345      2.570441      0.618268
  H      -2.939473      4.271227      0.963817
  H      -4.963923      2.990195      1.402722
  H      -4.321947      3.574382      2.975573
  H      -3.807581     -0.542652      3.396798
  H      -4.803939     -1.626098      0.836106
  H      -4.912517     -2.612617      2.300898
  H      -3.436873     -4.121243      0.008921
  H      -3.719239     -2.476633     -0.508690
  H      -1.795252     -3.456655     -1.715902
  H      -0.904865     -3.650335     -0.214845
  H      -0.072085     -1.587362     -0.924052
  H      -1.578649     -1.092788     -1.698674
  H      -2.493792     -0.218220      0.260232
  H      -0.794760      0.004543      0.658161
  H      -0.819947     -2.276659      1.794704
  H      -1.817975     -1.069002      2.589021
  H      -8.127057     -0.323150     11.113481
  H      -8.349211     -1.757851     12.126161
  H      -9.740419     -0.739629     11.714554
  H      -9.532583     -1.391681      9.306220
  H      -9.744083     -2.821073     10.316988
  H      -7.247991     -3.187347     10.291897
  H      -7.075139     -1.795481      9.204177
  H      -8.570151     -4.739026      6.577788
  H      -6.801574     -5.984713      5.490789
  H      -5.779844     -4.543461      5.679439
  H      -8.022372     -6.363161      3.307638
  H      -9.055893     -5.230406      4.145518
  H      -9.499660     -5.411572      1.606851
  H      -7.943486     -4.626819      1.360442
  H      -9.238306     -2.689619      1.434516
  H     -10.516318     -3.436265      2.389167
  H      -9.435098     -3.019382      4.459186
  H      -9.008493     -1.589151      3.534907
  H      -7.026525     -2.422994      4.651217
  H      -6.827080     -2.598931      2.910846
  H      -3.735687      4.069932      6.367431
  H      -2.100560      3.777713      5.732299
  H      -2.464278      3.431540      7.433217
  H      -4.063680      1.584693      6.695116
  H      -3.709464      1.942122      4.997882
  H      -1.667055      0.962173      7.076152
  H      -1.296255      1.346250      5.372803
  H      -3.100746     -2.703887      5.850422
  H      -0.378276     -3.605811      5.923575
  H      -1.631447     -3.855666      4.657296
  H      -3.163427     -3.741922      7.880105
  H      -3.266067     -5.479527      8.147356
  H      -0.659919     -3.881185      8.432244
  H      -1.717203     -4.239280      9.789459
  H      -1.088504     -6.502532      9.868470
  H       0.363782     -5.884390      9.079478
  H      -1.992127     -7.399671      7.881921
  H      -0.273446     -7.700005      7.665117
  H      -1.139959     -6.760489      5.576656
  H      -0.038516     -5.621653      6.318672
  N      -4.553821     -2.568883      4.767739
  N      -4.910327     -1.491395      5.200880
  H      -5.098761     -1.492848      6.224996
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.838385186215
  N      -2.877596     -3.728702      2.467460
  C      -1.845902     -4.697125      2.069290
  C      -2.027796     -6.056560      2.734181
  N      -3.433218     -6.257144      3.124603
  C      -4.380533     -6.460443      2.009010
  C      -5.765938     -6.173911      2.549557
  N      -5.779890     -4.881883      3.250465
  Mo     -4.054037     -4.236328      3.979301
  N      -3.250966     -5.279174      5.518098
  C      -3.713302     -6.664306      5.537857
  C      -3.535379     -7.320711      4.154458
  H      -4.773084     -6.705540      5.825282
  H      -3.173318     -7.238253      6.300139
  H      -4.377902     -7.980935      3.919684
  H      -2.627133     -7.938791      4.134733
  H      -6.487128     -6.184380      1.720331
  H      -6.072455     -6.984144      3.233098
  H      -4.124118     -5.747090      1.216285
  H      -4.315830     -7.482290      1.599173
  H      -0.836100     -4.321463      2.309472
  H      -1.876919     -4.827377      0.981786
  H      -1.443411     -6.108165      3.659352
  H      -1.679898     -6.870643      2.074886
  C      -1.695229      3.386649      2.461720
  C      -2.853462      3.348894      1.465566
  C      -4.185599      2.964713      2.093422
  O      -4.142516      1.626682      2.657798
  C      -4.432906      0.606487      1.794803
  O      -4.780026      0.754908      0.627120
  N      -4.326210     -0.581778      2.452284
  C      -4.317103     -1.822836      1.723653
  C      -2.956396     -2.570564      1.502922
  C      -2.969393     -3.062095      0.008873
  C      -1.606105     -2.965459     -0.692003
  C      -1.087735     -1.510096     -0.723784
  C      -1.511771     -0.724396      0.535879
  C      -1.734513     -1.658107      1.727846
  C      -8.797894     -1.002903     11.269369
  C      -9.049982     -1.916635     10.065504
  C      -7.745943     -2.463834      9.517692
  O      -8.066283     -3.380024      8.428941
  C      -7.159916     -3.535772      7.433922
  O      -6.030282     -3.034227      7.393674
  N      -7.689731     -4.324040      6.445485
  C      -6.819518     -4.916650      5.460958
  C      -7.081067     -4.543950      3.969183
  C      -8.279524     -5.357382      3.434681
  C      -8.811598     -4.796359      2.116175
  C      -9.457604     -3.412333      2.341342
  C      -8.899705     -2.741449      3.605558
  C      -7.410543     -3.033721      3.803304
  C      -2.849351      3.348369      6.368360
  C      -3.239138      1.919949      5.985540
  C      -2.032270      1.010609      6.056254
  O      -2.482532     -0.322002      5.689371
  C      -1.533585     -1.302739      5.745911
  O      -0.322835     -1.143047      5.533419
  N      -2.103937     -2.501461      6.151743
  C      -1.391871     -3.721664      5.755947
  C      -2.068093     -4.969996      6.379921
  C      -2.580062     -4.708511      7.816923
  C      -1.407470     -4.667272      8.799976
  C      -0.747166     -6.055505      8.946228
  C      -1.021301     -6.939692      7.718185
  C      -1.004747     -6.122509      6.422338
  H      -1.866821      4.148478      3.238605
  H      -0.748151      3.625847      1.958438
  H      -1.570328      2.417363      2.966162
  H      -2.635141      2.645476      0.645572
  H      -2.988017      4.338512      0.998334
  H      -5.001765      3.018928      1.360800
  H      -4.421198      3.606390      2.955507
  H      -3.907754     -0.526238      3.377269
  H      -4.769520     -1.583972      0.753406
  H      -4.982340     -2.553982      2.213693
  H      -3.406035     -4.072169     -0.059496
  H      -3.661680     -2.412564     -0.545360
  H      -1.697853     -3.361479     -1.715956
  H      -0.861582     -3.599514     -0.187538
  H       0.010257     -1.522977     -0.809210
  H      -1.464914     -0.995293     -1.622127
  H      -2.440448     -0.170700      0.330420
  H      -0.754543      0.030537      0.803940
  H      -0.837452     -2.280085      1.869495
  H      -1.859688     -1.087655      2.659501
  H      -8.159046     -0.143468     10.994658
  H      -8.297045     -1.544494     12.093149
  H      -9.744698     -0.604179     11.657587
  H      -9.573380     -1.360037      9.265832
  H      -9.704488     -2.759521     10.353176
  H      -7.189356     -3.025025     10.291043
  H      -7.096053     -1.663248      9.139109
  H      -8.595243     -4.741125      6.635257
  H      -6.830461     -6.015981      5.559383
  H      -5.817350     -4.574048      5.736466
  H      -8.039491     -6.425598      3.365404
  H      -9.072276     -5.287833      4.197837
  H      -9.529997     -5.494360      1.664322
  H      -7.978248     -4.706499      1.401122
  H      -9.277955     -2.772765      1.464796
  H     -10.548723     -3.514110      2.433396
  H      -9.459094     -3.076471      4.492631
  H      -9.042303     -1.652380      3.554434
  H      -7.054796     -2.468688      4.670112
  H      -6.858863     -2.658116      2.930100
  H      -3.715682      4.017422      6.314163
  H      -2.074561      3.741584      5.691888
  H      -2.452186      3.398505      7.390868
  H      -4.021530      1.530816      6.661447
  H      -3.653009      1.888406      4.966811
  H      -1.623995      0.961723      7.079561
  H      -1.228404      1.332530      5.374658
  H      -3.051695     -2.702987      5.827196
  H      -0.324388     -3.639229      5.983405
  H      -1.515682     -3.845009      4.659350
  H      -3.158883     -3.777980      7.842957
  H      -3.275777     -5.517192      8.092447
  H      -0.670295     -3.931441      8.441548
  H      -1.753577     -4.298486      9.775051
  H      -1.127059     -6.563214      9.845250
  H       0.338455     -5.939493      9.088281
  H      -1.994623     -7.442465      7.837947
  H      -0.273747     -7.743732      7.648425
  H      -1.103281     -6.785691      5.550847
  H      -0.011234     -5.657972      6.323378
  N      -4.584768     -2.605475      4.700651
  N      -4.919757     -1.524761      5.151351
  H      -5.104576     -1.538361      6.175948
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.840738843863
  N      -2.918595     -3.713898      2.424530
  C      -1.876028     -4.684863      2.021229
  C      -2.041331     -6.057405      2.676852
  N      -3.443765     -6.289005      3.084847
  C      -4.416730     -6.510182      1.993063
  C      -5.796609     -6.243901      2.569391
  N      -5.814793     -4.947321      3.269924
  Mo     -4.066624     -4.268851      3.934273
  N      -3.212660     -5.293561      5.468148
  C      -3.666095     -6.690201      5.496509
  C      -3.507946     -7.354647      4.115958
  H      -4.723597     -6.739666      5.795300
  H      -3.111339     -7.253184      6.255268
  H      -4.347236     -8.024440      3.899866
  H      -2.594599     -7.964127      4.083247
  H      -6.535220     -6.266969      1.756305
  H      -6.072546     -7.058695      3.262267
  H      -4.190589     -5.794979      1.191437
  H      -4.348819     -7.531766      1.583797
  H      -0.868200     -4.307375      2.267300
  H      -1.906475     -4.807212      0.935279
  H      -1.448624     -6.100224      3.597582
  H      -1.683871     -6.862168      2.011823
  C      -1.684869      3.454628      2.531810
  C      -2.796606      3.419546      1.484175
  C      -4.165102      3.038706      2.043809
  O      -4.168165      1.698020      2.613050
  C      -4.418311      0.681783      1.730039
  O      -4.686870      0.848030      0.546363
  N      -4.373527     -0.519428      2.379693
  C      -4.349449     -1.756486      1.636348
  C      -2.986334     -2.536500      1.470638
  C      -2.960054     -2.988644     -0.039911
  C      -1.566124     -2.884836     -0.688148
  C      -1.016662     -1.434250     -0.654010
  C      -1.472046     -0.680430      0.616388
  C      -1.757696     -1.646068      1.767309
  C      -8.794701     -0.857314     11.232494
  C      -9.033601     -1.820020     10.059768
  C      -7.720857     -2.355161      9.518928
  O      -8.036583     -3.310379      8.458354
  C      -7.155890     -3.505219      7.445831
  O      -6.014059     -3.018592      7.349879
  N      -7.724473     -4.330182      6.498377
  C      -6.862257     -4.954019      5.526739
  C      -7.121182     -4.617250      4.015860
  C      -8.313975     -5.454167      3.506677
  C      -8.862817     -4.921498      2.182845
  C      -9.520070     -3.538849      2.388412
  C      -8.959113     -2.839150      3.635685
  C      -7.465195     -3.112056      3.827225
  C      -2.895737      3.311804      6.309529
  C      -3.225142      1.870958      5.955172
  C      -1.987813      1.007118      6.073423
  O      -2.395344     -0.336686      5.727605
  C      -1.441863     -1.316457      5.820746
  O      -0.196459     -1.165959      5.669272
  N      -2.042204     -2.523541      6.172872
  C      -1.310137     -3.734760      5.781617
  C      -2.029814     -4.994830      6.352727
  C      -2.589770     -4.749177      7.778486
  C      -1.446303     -4.723516      8.796423
  C      -0.788356     -6.112547      8.941651
  C      -1.023890     -6.981106      7.693806
  C      -0.970195     -6.147821      6.408251
  H      -1.890679      4.216274      3.302676
  H      -0.712489      3.692671      2.071605
  H      -1.587281      2.485457      3.039246
  H      -2.540769      2.715733      0.673707
  H      -2.905258      4.407291      1.012592
  H      -4.939426      3.097013      1.268301
  H      -4.442891      3.682180      2.891655
  H      -4.022533     -0.487128      3.337348
  H      -4.736378     -1.493554      0.644915
  H      -5.087049     -2.439477      2.087804
  H      -3.407213     -3.992794     -0.153137
  H      -3.623300     -2.315456     -0.597290
  H      -1.625057     -3.248392     -1.729511
  H      -0.850406     -3.543161     -0.176002
  H       0.082773     -1.466869     -0.698322
  H      -1.349005     -0.883421     -1.549421
  H      -2.380825     -0.105034      0.391408
  H      -0.712480      0.052373      0.950077
  H      -0.878605     -2.286518      1.928612
  H      -1.912639     -1.098297      2.712240
  H      -8.177525      0.009231     10.918556
  H      -8.272567     -1.354847     12.075446
  H      -9.747588     -0.466991     11.614147
  H      -9.577071     -1.300694      9.244117
  H      -9.667582     -2.671762     10.379199
  H      -7.144527     -2.879162     10.308626
  H      -7.093883     -1.546670      9.113481
  H      -8.635808     -4.735318      6.715350
  H      -6.866909     -6.050823      5.658568
  H      -5.874897     -4.598939      5.816538
  H      -8.063376     -6.521340      3.454806
  H      -9.100764     -5.378792      4.275241
  H      -9.577794     -5.634368      1.749879
  H      -8.036499     -4.835773      1.459195
  H      -9.353553     -2.913606      1.498774
  H     -10.609428     -3.649270      2.491779
  H      -9.508034     -3.164267      4.532829
  H      -9.113213     -1.752418      3.566528
  H      -7.110247     -2.528197      4.681916
  H      -6.923580     -2.745991      2.943368
  H      -3.781341      3.950674      6.225773
  H      -2.120364      3.715581      5.635066
  H      -2.520914      3.389208      7.336975
  H      -4.008150      1.461314      6.626203
  H      -3.617983      1.806043      4.931010
  H      -1.599886      0.993049      7.108383
  H      -1.173588      1.338501      5.400037
  H      -2.991749     -2.681810      5.810670
  H      -0.255511     -3.669421      6.066003
  H      -1.358503     -3.808265      4.673977
  H      -3.164822     -3.817128      7.801438
  H      -3.297086     -5.559060      8.020682
  H      -0.698735     -3.983073      8.469220
  H      -1.821417     -4.366844      9.767463
  H      -1.193409     -6.632823      9.822300
  H       0.291008     -5.996453      9.116570
  H      -1.998720     -7.485758      7.780678
  H      -0.274377     -7.783190      7.634099
  H      -1.045060     -6.798529      5.524782
  H       0.024428     -5.682890      6.344658
  N      -4.634351     -2.635855      4.622866
  N      -4.935799     -1.560116      5.130135
  H      -5.094268     -1.613753      6.158965
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.848395251644
  N      -2.935073     -3.716342      2.417310
  C      -1.900358     -4.688202      2.008541
  C      -2.055493     -6.056675      2.665642
  N      -3.450125     -6.295294      3.079934
  C      -4.426031     -6.508921      1.993964
  C      -5.799393     -6.252641      2.581003
  N      -5.811457     -4.967293      3.300310
  Mo     -4.060251     -4.290081      3.927047
  N      -3.174562     -5.296136      5.450493
  C      -3.651977     -6.685238      5.491497
  C      -3.508039     -7.356717      4.113900
  H      -4.712323     -6.714132      5.796709
  H      -3.101547     -7.253375      6.249318
  H      -4.354044     -8.022810      3.909458
  H      -2.597429     -7.971441      4.073041
  H      -6.542477     -6.264640      1.768548
  H      -6.069735     -7.078109      3.265053
  H      -4.207393     -5.785861      1.197003
  H      -4.358241     -7.527164      1.574801
  H      -0.891379     -4.310835      2.248860
  H      -1.938101     -4.812933      0.922020
  H      -1.454804     -6.100264      3.581616
  H      -1.700008     -6.857817      1.995434
  C      -1.692246      3.462728      2.552710
  C      -2.802312      3.431993      1.516065
  C      -4.161097      3.046707      2.074269
  O      -4.166346      1.701884      2.631569
  C      -4.411709      0.693907      1.742388
  O      -4.665112      0.868780      0.559874
  N      -4.372875     -0.514429      2.381853
  C      -4.358567     -1.748590      1.631824
  C      -2.999486     -2.529245      1.475496
  C      -2.946774     -2.986833     -0.032218
  C      -1.552339     -2.878881     -0.668709
  C      -1.025075     -1.429211     -0.638024
  C      -1.496879     -0.669414      0.620787
  C      -1.784225     -1.626562      1.775641
  C      -8.847059     -0.780368     11.168299
  C      -9.071062     -1.754625     10.009186
  C      -7.761001     -2.318634      9.493809
  O      -8.070278     -3.280751      8.447109
  C      -7.173365     -3.500955      7.459923
  O      -6.027688     -3.037567      7.393172
  N      -7.726594     -4.335476      6.516160
  C      -6.858846     -4.973892      5.553832
  C      -7.109738     -4.631584      4.045588
  C      -8.303724     -5.463557      3.530476
  C      -8.850915     -4.925788      2.206652
  C      -9.504406     -3.541295      2.412934
  C      -8.943540     -2.846504      3.663506
  C      -7.449870     -3.124486      3.858841
  C      -2.924663      3.298458      6.289757
  C      -3.215369      1.835929      5.967813
  C      -1.967597      0.995926      6.073340
  O      -2.355414     -0.364739      5.762665
  C      -1.414508     -1.328092      5.834390
  O      -0.222945     -1.160274      5.650406
  N      -1.999874     -2.541097      6.167026
  C      -1.269741     -3.749589      5.779631
  C      -1.996076     -5.005773      6.336020
  C      -2.552614     -4.766310      7.763202
  C      -1.410310     -4.749532      8.778964
  C      -0.754047     -6.141560      8.913814
  C      -0.995477     -7.004998      7.665848
  C      -0.945621     -6.168884      6.384526
  H      -1.894837      4.217586      3.324789
  H      -0.727554      3.706229      2.092441
  H      -1.591946      2.490213      3.052364
  H      -2.551573      2.735909      0.704521
  H      -2.911456      4.423123      1.052522
  H      -4.932066      3.109168      1.304778
  H      -4.434951      3.683537      2.921056
  H      -4.050356     -0.493182      3.347402
  H      -4.728305     -1.473716      0.642336
  H      -5.113226     -2.415224      2.067016
  H      -3.380856     -3.993474     -0.144063
  H      -3.608554     -2.323169     -0.599905
  H      -1.598492     -3.248247     -1.705245
  H      -0.834380     -3.526135     -0.151100
  H       0.072254     -1.453077     -0.677521
  H      -1.357146     -0.891583     -1.534388
  H      -2.407307     -0.103576      0.386662
  H      -0.749279      0.068450      0.943228
  H      -0.900868     -2.256254      1.946085
  H      -1.955758     -1.076503      2.714526
  H      -8.218868      0.067298     10.856248
  H      -8.350661     -1.270727     12.018497
  H      -9.798995     -0.370508     11.529746
  H      -9.590013     -1.242919      9.183529
  H      -9.717282     -2.587788     10.328732
  H      -7.208043     -2.839497     10.290651
  H      -7.118096     -1.528651      9.086514
  H      -8.642655     -4.726025      6.725047
  H      -6.874599     -6.070283      5.683757
  H      -5.870028     -4.621155      5.851938
  H      -8.054928     -6.531418      3.477037
  H      -9.091676     -5.388679      4.298398
  H      -9.568208     -5.636168      1.770768
  H      -8.023729     -4.840163      1.483750
  H      -9.333385     -2.914167      1.524305
  H     -10.595829     -3.648771      2.512915
  H      -9.495737     -3.172996      4.559208
  H      -9.094683     -1.758718      3.596306
  H      -7.095283     -2.544230      4.716309
  H      -6.904247     -2.757340      2.977373
  H      -3.825555      3.913782      6.210331
  H      -2.180678      3.710514      5.601622
  H      -2.534503      3.408716      7.305266
  H      -3.964780      1.418322      6.653183
  H      -3.624457      1.743465      4.960665
  H      -1.556706      1.008357      7.085963
  H      -1.189690      1.330556      5.382076
  H      -2.953887     -2.689240      5.809693
  H      -0.224362     -3.687353      6.087861
  H      -1.291772     -3.810657      4.676719
  H      -3.124371     -3.832086      7.791684
  H      -3.260003     -5.574340      8.002112
  H      -0.664832     -4.008226      8.456123
  H      -1.783253     -4.398096      9.752029
  H      -1.155845     -6.664775      9.792124
  H       0.324562     -6.029587      9.085392
  H      -1.969037     -7.506479      7.756563
  H      -0.248579     -7.809926      7.600780
  H      -1.028876     -6.815133      5.499077
  H       0.050705     -5.712393      6.319418
  N      -4.649249     -2.666146      4.614558
  N      -4.988312     -1.595768      5.091746
  H      -5.164162     -1.627222      6.119770
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.851263921280
  N      -2.941438     -3.721479      2.418174
  C      -1.925178     -4.697801      1.988835
  C      -2.079198     -6.063146      2.645877
  N      -3.467906     -6.291781      3.075837
  C      -4.450815     -6.491622      1.991546
  C      -5.819220     -6.230692      2.585231
  N      -5.814755     -4.955911      3.326263
  Mo     -4.057956     -4.289162      3.932970
  N      -3.155922     -5.292401      5.445179
  C      -3.656019     -6.672370      5.497581
  C      -3.526305     -7.347943      4.117371
  H      -4.715067     -6.679456      5.809226
  H      -3.111317     -7.248914      6.253336
  H      -4.381954     -8.006781      3.925281
  H      -2.620177     -7.970648      4.065779
  H      -6.565083     -6.225176      1.772300
  H      -6.094954     -7.062078      3.258229
  H      -4.231887     -5.763907      1.199024
  H      -4.391277     -7.507074      1.563358
  H      -0.910629     -4.328297      2.215500
  H      -1.978764     -4.820055      0.899185
  H      -1.465301     -6.117523      3.552722
  H      -1.738877     -6.863371      1.965943
  C      -1.675319      3.448075      2.526172
  C      -2.765644      3.384085      1.441088
  C      -4.148224      3.038485      1.978456
  O      -4.162425      1.717157      2.587594
  C      -4.398088      0.686347      1.720767
  O      -4.634315      0.820708      0.519191
  N      -4.355553     -0.504934      2.388814
  C      -4.348925     -1.747066      1.650308
  C      -2.993294     -2.523011      1.495612
  C      -2.917239     -2.976677     -0.011902
  C      -1.519563     -2.868336     -0.635730
  C      -0.995813     -1.419443     -0.601862
  C      -1.478821     -0.658480      0.650927
  C      -1.778988     -1.618417      1.806227
  C      -8.846498     -0.802762     11.176343
  C      -9.087381     -1.767239     10.019712
  C      -7.782960     -2.326744      9.485893
  O      -8.102172     -3.282469      8.443538
  C      -7.195224     -3.492985      7.470256
  O      -6.060312     -3.019945      7.431633
  N      -7.723474     -4.329850      6.523394
  C      -6.852262     -4.968165      5.560667
  C      -7.104056     -4.615667      4.062707
  C      -8.295979     -5.446615      3.542031
  C      -8.849585     -4.907465      2.222651
  C      -9.509053     -3.529421      2.437392
  C      -8.949271     -2.839868      3.690435
  C      -7.455159     -3.111151      3.882620
  C      -2.993762      3.316568      6.309184
  C      -3.261745      1.844271      5.962613
  C      -1.991075      0.999836      6.103010
  O      -2.370861     -0.370467      5.784063
  C      -1.418803     -1.324578      5.854626
  O      -0.222732     -1.132244      5.708086
  N      -1.994970     -2.546707      6.161035
  C      -1.270199     -3.753407      5.771243
  C      -1.983714     -5.007568      6.324671
  C      -2.518582     -4.778647      7.761558
  C      -1.366224     -4.769319      8.766974
  C      -0.709981     -6.164600      8.884422
  C      -0.970570     -7.021544      7.634548
  C      -0.938544     -6.178944      6.356230
  H      -1.901927      4.237482      3.267046
  H      -0.688463      3.663948      2.085816
  H      -1.587563      2.496075      3.074265
  H      -2.491147      2.649973      0.657979
  H      -2.863507      4.360119      0.927905
  H      -4.907820      3.073746      1.173324
  H      -4.449154      3.716580      2.802186
  H      -4.047942     -0.475541      3.361343
  H      -4.714030     -1.469764      0.657423
  H      -5.104366     -2.415992      2.083442
  H      -3.347209     -3.983741     -0.127022
  H      -3.574214     -2.313176     -0.590657
  H      -1.556825     -3.236062     -1.672396
  H      -0.805219     -3.519043     -0.110054
  H       0.104704     -1.442210     -0.631756
  H      -1.321406     -0.881696     -1.504575
  H      -2.388513     -0.089214      0.406767
  H      -0.729780      0.076236      0.973973
  H      -0.894459     -2.248681      1.982505
  H      -1.957775     -1.073611      2.744132
  H      -8.222229      0.044338     10.861712
  H      -8.340792     -1.297127     12.013714
  H      -9.796103     -0.397905     11.552006
  H      -9.615214     -1.255451      9.203813
  H      -9.730354     -2.598263     10.345552
  H      -7.223023     -2.851786     10.270576
  H      -7.140358     -1.538312      9.073485
  H      -8.636035     -4.718757      6.725765
  H      -6.878559     -6.064116      5.681191
  H      -5.853816     -4.621507      5.857526
  H      -8.042495     -6.512617      3.483673
  H      -9.083064     -5.378648      4.311220
  H      -9.564275     -5.619429      1.785883
  H      -8.026177     -4.814220      1.497474
  H      -9.343188     -2.897561      1.552425
  H     -10.598563     -3.642697      2.538891
  H      -9.497152     -3.174147      4.585012
  H      -9.106633     -1.753245      3.630257
  H      -7.105716     -2.534763      4.743377
  H      -6.911955     -2.736263      3.003997
  H      -3.920111      3.925521      6.190705
  H      -2.212996      3.732661      5.641298
  H      -2.638158      3.441930      7.364169
  H      -4.048028      1.430129      6.630761
  H      -3.640851      1.745757      4.918448
  H      -1.599767      1.019777      7.145343
  H      -1.183440      1.331349      5.421588
  H      -2.944911     -2.694942      5.814090
  H      -0.227309     -3.685210      6.090652
  H      -1.289861     -3.817961      4.667545
  H      -3.089461     -3.843282      7.801227
  H      -3.222504     -5.589201      8.004487
  H      -0.624664     -4.022991      8.442955
  H      -1.727840     -4.426354      9.746665
  H      -1.101182     -6.694490      9.765065
  H       0.372268     -6.054788      9.044214
  H      -1.943988     -7.523583      7.736833
  H      -0.225734     -7.828225      7.556178
  H      -1.038435     -6.820512      5.467569
  H       0.060557     -5.727139      6.279758
  N      -4.642645     -2.669964      4.628378
  N      -5.019495     -1.610004      5.081386
  H      -5.220632     -1.637290      6.104758
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.849904793440
  N      -2.941167     -3.734583      2.400084
  C      -1.927562     -4.712914      1.961835
  C      -2.073259     -6.076345      2.629318
  N      -3.461100     -6.303778      3.070989
  C      -4.447215     -6.508754      1.989607
  C      -5.815929     -6.251115      2.586395
  N      -5.813356     -4.978094      3.331373
  Mo     -4.049897     -4.297865      3.930482
  N      -3.135634     -5.300164      5.441363
  C      -3.641990     -6.677965      5.499292
  C      -3.516217     -7.356120      4.119214
  H      -4.698735     -6.680174      5.811233
  H      -3.098660     -7.255584      6.255240
  H      -4.373177     -8.015429      3.933208
  H      -2.610523     -7.978066      4.064862
  H      -6.560463     -6.245621      1.775377
  H      -6.089769     -7.084097      3.257954
  H      -4.232057     -5.781147      1.195022
  H      -4.384879     -7.524420      1.563248
  H      -0.910208     -4.340703      2.176304
  H      -1.990320     -4.840699      0.874465
  H      -1.451240     -6.127242      3.530686
  H      -1.738187     -6.879167      1.949493
  C      -1.696492      3.458004      2.560667
  C      -2.811014      3.422084      1.549502
  C      -4.147430      3.028413      2.123937
  O      -4.139241      1.683772      2.667771
  C      -4.397142      0.683618      1.782392
  O      -4.671705      0.857368      0.614959
  N      -4.337088     -0.523178      2.410605
  C      -4.348792     -1.753997      1.659499
  C      -2.997213     -2.529028      1.485599
  C      -2.939062     -2.968696     -0.023531
  C      -1.549447     -2.864567     -0.657499
  C      -1.014997     -1.417146     -0.618651
  C      -1.480387     -0.663527      0.642074
  C      -1.775932     -1.632309      1.792508
  C      -8.928245     -0.674602     11.101162
  C      -9.150569     -1.681404      9.956318
  C      -7.833837     -2.235832      9.447451
  O      -8.133238     -3.234605      8.419365
  C      -7.212782     -3.463061      7.455161
  O      -6.085897     -2.960632      7.410679
  N      -7.722851     -4.334373      6.516899
  C      -6.842875     -4.977333      5.564748
  C      -7.102684     -4.638920      4.064096
  C      -8.292464     -5.482005      3.553982
  C      -8.853477     -4.959874      2.231082
  C      -9.521160     -3.583959      2.433984
  C      -8.962955     -2.879154      3.678843
  C      -7.467120     -3.138887      3.869881
  C      -2.911709      3.277118      6.337942
  C      -3.220370      1.827232      5.999767
  C      -1.989701      0.992296      6.066744
  O      -2.382222     -0.372208      5.766240
  C      -1.417482     -1.324209      5.833860
  O      -0.210027     -1.127203      5.698386
  N      -1.984616     -2.547642      6.144028
  C      -1.259310     -3.755344      5.756515
  C      -1.963301     -5.010695      6.316378
  C      -2.490723     -4.783580      7.756475
  C      -1.333940     -4.766230      8.754833
  C      -0.668665     -6.155769      8.868677
  C      -0.931826     -7.015736      7.621349
  C      -0.912731     -6.177140      6.341195
  H      -1.886857      4.205839      3.330441
  H      -0.746521      3.708394      2.092119
  H      -1.589780      2.485282      3.052448
  H      -2.576930      2.733782      0.739156
  H      -2.924638      4.413756      1.093781
  H      -4.924451      3.086593      1.377030
  H      -4.403234      3.657483      2.967934
  H      -4.020282     -0.507412      3.365233
  H      -4.725576     -1.466779      0.675283
  H      -5.100701     -2.431612      2.093167
  H      -3.376057     -3.973490     -0.143080
  H      -3.597369     -2.296916     -0.590723
  H      -1.599694     -3.223736     -1.695364
  H      -0.836132     -3.526241     -0.142413
  H       0.083515     -1.445449     -0.658336
  H      -1.345744     -0.868820     -1.514324
  H      -2.385954     -0.085716      0.409406
  H      -0.721729      0.065227      0.962343
  H      -0.895111     -2.271101      1.956933
  H      -1.941037     -1.092874      2.733858
  H      -8.314356      0.185486     10.772203
  H      -8.414131     -1.148722     11.963726
  H      -9.886160     -0.275313     11.459640
  H      -9.686899     -1.192191      9.114748
  H      -9.782962     -2.523811     10.298185
  H      -7.265745     -2.738148     10.258868
  H      -7.201033     -1.440108      9.020212
  H      -8.633775     -4.733881      6.720078
  H      -6.865134     -6.072505      5.696941
  H      -5.842303     -4.626847      5.854337
  H      -8.033016     -6.547156      3.504886
  H      -9.078030     -5.411920      4.324675
  H      -9.564433     -5.680842      1.804124
  H      -8.033233     -4.868602      1.501622
  H      -9.361297     -2.959871      1.542402
  H     -10.609257     -3.702350      2.539416
  H      -9.506344     -3.208138      4.577924
  H      -9.127566     -1.794174      3.608990
  H      -7.121521     -2.551398      4.724493
  H      -6.927864     -2.768528      2.986525
  H      -3.793726      3.880496      6.293593
  H      -2.185944      3.713494      5.653724
  H      -2.508007      3.362614      7.324833
  H      -3.952341      1.398209      6.687316
  H      -3.644673      1.756615      5.012658
  H      -1.562184      0.997749      7.060258
  H      -1.232200      1.333113      5.365354
  H      -2.934392     -2.702762      5.808611
  H      -0.214896     -3.681791      6.074320
  H      -1.284464     -3.829481      4.652508
  H      -3.066661     -3.851788      7.798358
  H      -3.188661     -5.597998      8.003941
  H      -0.598413     -4.015313      8.427845
  H      -1.693495     -4.425450      9.736246
  H      -1.051379     -6.686405      9.752343
  H       0.413771     -6.039463      9.021414
  H      -1.901781     -7.523688      7.731129
  H      -0.183223     -7.817610      7.539326
  H      -1.016423     -6.820597      5.455589
  H       0.083844     -5.721617      6.255146
  N      -4.627527     -2.677102      4.631628
  N      -5.000621     -1.613456      5.091244
  H      -5.201862     -1.644626      6.116014
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.856297830134
  N      -2.946835     -3.748770      2.388960
  C      -1.943549     -4.735081      1.945848
  C      -2.084989     -6.091713      2.625834
  N      -3.470483     -6.314375      3.076418
  C      -4.457546     -6.519535      1.997335
  C      -5.823886     -6.263585      2.593398
  N      -5.816631     -4.997057      3.351346
  Mo     -4.046356     -4.309995      3.927964
  N      -3.116451     -5.299304      5.435956
  C      -3.649674     -6.669462      5.507027
  C      -3.529597     -7.358180      4.133152
  H      -4.707519     -6.649587      5.815705
  H      -3.118302     -7.252538      6.266976
  H      -4.391953     -8.012997      3.955756
  H      -2.628954     -7.985312      4.077714
  H      -6.564565     -6.250185      1.781123
  H      -6.100499     -7.102034      3.256089
  H      -4.243509     -5.791597      1.204001
  H      -4.394363     -7.534619      1.570202
  H      -0.922625     -4.364357      2.147897
  H      -2.015598     -4.873184      0.861748
  H      -1.454422     -6.140645      3.521314
  H      -1.757935     -6.897866      1.946280
  C      -1.694979      3.443882      2.617592
  C      -2.783372      3.407973      1.542188
  C      -4.168288      3.034983      2.073808
  O      -4.181846      1.698012      2.644712
  C      -4.410942      0.683430      1.756584
  O      -4.643419      0.834616      0.558651
  N      -4.352555     -0.518757      2.399502
  C      -4.351394     -1.758584      1.655100
  C      -2.994072     -2.527054      1.487898
  C      -2.920666     -2.948378     -0.029073
  C      -1.527129     -2.834285     -0.654078
  C      -0.999797     -1.384198     -0.598452
  C      -1.476267     -0.644144      0.668906
  C      -1.775297     -1.624482      1.811830
  C      -8.924441     -0.674861     11.099716
  C      -9.159175     -1.652921      9.952849
  C      -7.855226     -2.228088      9.435420
  O      -8.166641     -3.208666      8.407409
  C      -7.234376     -3.445227      7.457810
  O      -6.107206     -2.944042      7.430356
  N      -7.728301     -4.323376      6.522067
  C      -6.843964     -4.974064      5.577602
  C      -7.102803     -4.641456      4.076175
  C      -8.301953     -5.481132      3.576452
  C      -8.867824     -4.966906      2.251768
  C      -9.526821     -3.584151      2.444408
  C      -8.958745     -2.872556      3.680417
  C      -7.463074     -3.139887      3.868545
  C      -2.947343      3.294332      6.309380
  C      -3.235634      1.834157      5.978883
  C      -1.990715      0.991106      6.076679
  O      -2.374105     -0.380497      5.791834
  C      -1.397050     -1.324092      5.857533
  O      -0.195255     -1.113201      5.728893
  N      -1.961891     -2.554462      6.142783
  C      -1.240554     -3.762115      5.756882
  C      -1.945917     -5.017118      6.311407
  C      -2.462529     -4.799128      7.757241
  C      -1.300474     -4.788123      8.748885
  C      -0.632777     -6.177870      8.848163
  C      -0.906763     -7.032308      7.599203
  C      -0.899971     -6.189712      6.321986
  H      -1.918466      4.198415      3.387693
  H      -0.708491      3.684991      2.180427
  H      -1.609579      2.473092      3.123415
  H      -2.513698      2.707483      0.735622
  H      -2.876945      4.395562      1.065136
  H      -4.926960      3.087587      1.278402
  H      -4.465961      3.681385      2.913960
  H      -4.062928     -0.498150      3.384522
  H      -4.717297     -1.475112      0.661769
  H      -5.106116     -2.434442      2.083157
  H      -3.354836     -3.954096     -0.164364
  H      -3.576894     -2.273381     -0.594911
  H      -1.571045     -3.183605     -1.697948
  H      -0.815278     -3.498627     -0.141785
  H       0.098738     -1.403880     -0.634099
  H      -1.329850     -0.831639     -1.491014
  H      -2.381853     -0.070431      0.436575
  H      -0.720931      0.088069      0.995255
  H      -0.893044     -2.260642      1.976088
  H      -1.948758     -1.093058      2.758389
  H      -8.294013      0.164447     10.783254
  H      -8.428524     -1.165216     11.944614
  H      -9.873737     -0.261731     11.465046
  H      -9.678077     -1.150123      9.126319
  H      -9.808140     -2.474406     10.285489
  H      -7.303583     -2.745109     10.233561
  H      -7.204635     -1.452286      9.013746
  H      -8.642457     -4.722075      6.721275
  H      -6.878399     -6.068218      5.713493
  H      -5.837774     -4.629660      5.865779
  H      -8.049647     -6.548910      3.535963
  H      -9.084515     -5.400467      4.349793
  H      -9.585512     -5.688257      1.835852
  H      -8.051371     -4.886652      1.515806
  H      -9.366093     -2.968255      1.546221
  H     -10.616245     -3.694316      2.555172
  H      -9.500623     -3.191175      4.584904
  H      -9.117512     -1.786618      3.601973
  H      -7.113517     -2.546357      4.717840
  H      -6.922229     -2.779225      2.980827
  H      -3.850541      3.902964      6.226018
  H      -2.200936      3.712958      5.628809
  H      -2.564887      3.403565      7.327163
  H      -3.982352      1.421203      6.665184
  H      -3.646715      1.748366      4.972948
  H      -1.568692      1.014497      7.084750
  H      -1.224286      1.312677      5.370526
  H      -2.913256     -2.701137      5.808182
  H      -0.199515     -3.688992      6.091838
  H      -1.251413     -3.838709      4.651512
  H      -3.037134     -3.866695      7.807159
  H      -3.159008     -5.615270      8.004136
  H      -0.568473     -4.032208      8.424532
  H      -1.654744     -4.455695      9.735363
  H      -1.006722     -6.713740      9.732116
  H       0.450296     -6.061819      8.992280
  H      -1.874777     -7.541983      7.716692
  H      -0.158976     -7.833690      7.507373
  H      -1.016846     -6.829231      5.435754
  H       0.097640     -5.738851      6.226420
  N      -4.624084     -2.686860      4.633121
  N      -5.014328     -1.617776      5.071578
  H      -5.244527     -1.635810      6.094576
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.853795625289
  N      -2.948548     -3.747044      2.387867
  C      -1.954479     -4.736448      1.931579
  C      -2.092495     -6.093299      2.611336
  N      -3.475467     -6.311992      3.069953
  C      -4.466985     -6.508511      1.993218
  C      -5.830566     -6.250723      2.595892
  N      -5.813842     -4.991449      3.369870
  Mo     -4.037826     -4.311894      3.932097
  N      -3.098312     -5.306820      5.429420
  C      -3.645953     -6.670757      5.499125
  C      -3.534005     -7.357381      4.124444
  H      -4.702894     -6.639451      5.807868
  H      -3.118577     -7.261444      6.257434
  H      -4.399603     -8.007238      3.950153
  H      -2.635907     -7.988633      4.061859
  H      -6.574599     -6.224124      1.783401
  H      -6.109728     -7.095224      3.250039
  H      -4.254873     -5.776324      1.203801
  H      -4.406394     -7.521478      1.558889
  H      -0.930868     -4.369082      2.123474
  H      -2.037456     -4.873428      0.846614
  H      -1.454559     -6.146552      3.501361
  H      -1.773873     -6.898524      1.926078
  C      -1.719778      3.498845      2.467535
  C      -2.829667      3.426675      1.442301
  C      -4.169802      3.061822      2.017653
  O      -4.151127      1.731875      2.612805
  C      -4.392694      0.703215      1.756709
  O      -4.660976      0.845054      0.579652
  N      -4.318079     -0.496555      2.412909
  C      -4.339986     -1.735435      1.670486
  C      -2.989205     -2.518854      1.497437
  C      -2.918114     -2.935738     -0.016619
  C      -1.521194     -2.843373     -0.635102
  C      -0.975295     -1.402809     -0.578955
  C      -1.445751     -0.658877      0.685630
  C      -1.759578     -1.635688      1.825239
  C      -8.963733     -0.658588     11.075425
  C      -9.196436     -1.667263      9.941023
  C      -7.875883     -2.205096      9.424749
  O      -8.177386     -3.203060      8.407107
  C      -7.239339     -3.433459      7.466861
  O      -6.117483     -2.918435      7.440767
  N      -7.724014     -4.314045      6.537717
  C      -6.839198     -4.962464      5.594102
  C      -7.096887     -4.629272      4.092044
  C      -8.300441     -5.466648      3.596302
  C      -8.869714     -4.953521      2.272370
  C      -9.524101     -3.568505      2.462926
  C      -8.949334     -2.856135      3.695606
  C      -7.453629     -3.127069      3.881150
  C      -3.015381      3.293478      6.365972
  C      -3.260240      1.819323      6.010621
  C      -1.975143      0.974130      6.166975
  O      -2.344410     -0.401632      5.864752
  C      -1.365897     -1.333175      5.911334
  O      -0.183831     -1.103738      5.774242
  N      -1.925896     -2.574023      6.163689
  C      -1.211390     -3.778488      5.766314
  C      -1.925959     -5.038259      6.308012
  C      -2.437228     -4.832695      7.758585
  C      -1.271141     -4.837428      8.749572
  C      -0.608908     -6.232404      8.833761
  C      -0.893313     -7.074622      7.576500
  C      -0.887709     -6.219364      6.304191
  H      -1.927255      4.279020      3.209761
  H      -0.768547      3.729852      2.000689
  H      -1.603773      2.541193      2.997532
  H      -2.580166      2.703341      0.656773
  H      -2.949729      4.404955      0.945792
  H      -4.944028      3.092138      1.253518
  H      -4.442381      3.729509      2.839393
  H      -4.025136     -0.478277      3.374405
  H      -4.703512     -1.441518      0.681990
  H      -5.103557     -2.407227      2.091941
  H      -3.363743     -3.933150     -0.153201
  H      -3.564849     -2.250405     -0.584323
  H      -1.567465     -3.189390     -1.677391
  H      -0.819752     -3.519349     -0.119822
  H       0.124522     -1.437781     -0.610886
  H      -1.296825     -0.843925     -1.472334
  H      -2.343901     -0.069006      0.450430
  H      -0.679026      0.059000      1.013867
  H      -0.885811     -2.286388      1.990457
  H      -1.926432     -1.104822      2.770005
  H      -8.359155      0.209963     10.735268
  H      -8.430463     -1.126820     11.933877
  H      -9.925115     -0.273936     11.441596
  H      -9.750028     -1.187181      9.102388
  H      -9.819836     -2.515734     10.294990
  H      -7.294769     -2.703598     10.229333
  H      -7.248107     -1.406615      8.988751
  H      -8.637822     -4.714651      6.736246
  H      -6.883655     -6.056237      5.727626
  H      -5.830514     -4.624872      5.882387
  H      -8.051022     -6.534765      3.557328
  H      -9.080964     -5.382981      4.370956
  H      -9.590917     -5.674506      1.861193
  H      -8.056571     -4.876746      1.533122
  H      -9.363728     -2.955225      1.563001
  H     -10.613946     -3.675155      2.576649
  H      -9.489253     -3.171389      4.602419
  H      -9.104769     -1.769917      3.615393
  H      -7.101042     -2.532320      4.728773
  H      -6.912200     -2.770211      2.992544
  H      -3.960243      3.896850      6.220069
  H      -2.218223      3.710773      5.709868
  H      -2.683814      3.428776      7.442902
  H      -4.062827      1.413395      6.673851
  H      -3.624857      1.715860      4.947170
  H      -1.581361      1.010517      7.218792
  H      -1.162213      1.293631      5.474236
  H      -2.881306     -2.706383      5.829879
  H      -0.174459     -3.712069      6.112165
  H      -1.211639     -3.846775      4.658947
  H      -3.006589     -3.896832      7.816961
  H      -3.138256     -5.648962      7.999658
  H      -0.536189     -4.079011      8.431828
  H      -1.621599     -4.514519      9.740891
  H      -0.981843     -6.776412      9.715174
  H       0.476317     -6.121879      8.975705
  H      -1.864229     -7.582324      7.693251
  H      -0.149533     -7.879201      7.475485
  H      -1.016429     -6.850746      5.412133
  H       0.114005     -5.773869      6.206545
  N      -4.606988     -2.697009      4.657893
  N      -5.000343     -1.638545      5.107648
  H      -5.237925     -1.682666      6.125593
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.859813311422
  N      -2.974811     -3.744723      2.366973
  C      -1.985539     -4.732187      1.895532
  C      -2.104240     -6.088030      2.584731
  N      -3.480746     -6.313963      3.062443
  C      -4.482786     -6.521258      1.997013
  C      -5.844078     -6.271416      2.612826
  N      -5.821652     -5.020347      3.391982
  Mo     -4.041614     -4.319177      3.921924
  N      -3.071741     -5.297339      5.412319
  C      -3.621355     -6.655226      5.498197
  C      -3.519497     -7.351188      4.127826
  H      -4.673897     -6.618475      5.812965
  H      -3.090632     -7.240460      6.258595
  H      -4.382696     -8.008375      3.970476
  H      -2.616889     -7.975683      4.059139
  H      -6.595592     -6.240980      1.806224
  H      -6.118202     -7.118549      3.265475
  H      -4.283214     -5.788565      1.202371
  H      -4.419269     -7.534528      1.564761
  H      -0.960473     -4.359045      2.068409
  H      -2.085825     -4.873577      0.810626
  H      -1.453642     -6.133864      3.465546
  H      -1.789912     -6.893753      1.897559
  C      -1.687987      3.457568      2.586640
  C      -2.773492      3.396592      1.507334
  C      -4.152439      3.047829      2.042466
  O      -4.165559      1.720703      2.646699
  C      -4.392851      0.705154      1.770844
  O      -4.628890      0.862439      0.582251
  N      -4.335663     -0.497705      2.414732
  C      -4.364183     -1.729467      1.665390
  C      -3.013495     -2.512985      1.492429
  C      -2.928837     -2.922027     -0.023149
  C      -1.524070     -2.828830     -0.627686
  C      -0.984981     -1.389765     -0.560165
  C      -1.472231     -0.653118      0.705797
  C      -1.790898     -1.632015      1.835662
  C      -9.012257     -0.582447     11.017982
  C      -9.234238     -1.589887      9.889780
  C      -7.923619     -2.166995      9.394357
  O      -8.222258     -3.166184      8.384306
  C      -7.267141     -3.421290      7.465040
  O      -6.138492     -2.926862      7.452596
  N      -7.735816     -4.310640      6.546252
  C      -6.844985     -4.967300      5.615147
  C      -7.102170     -4.654082      4.108298
  C      -8.302038     -5.504174      3.625507
  C      -8.881120     -5.010927      2.298584
  C      -9.541401     -3.627432      2.474941
  C      -8.964239     -2.896669      3.695929
  C      -7.467002     -3.157331      3.879028
  C      -2.974768      3.263146      6.389281
  C      -3.240374      1.804495      6.030414
  C      -1.972029      0.973570      6.142277
  O      -2.344262     -0.402336      5.857943
  C      -1.358520     -1.324971      5.900232
  O      -0.160648     -1.083978      5.800277
  N      -1.908712     -2.569192      6.135373
  C      -1.188178     -3.769104      5.747216
  C      -1.901331     -5.026772      6.285856
  C      -2.406807     -4.821639      7.736645
  C      -1.235600     -4.819771      8.717008
  C      -0.562123     -6.207408      8.795481
  C      -0.851118     -7.053378      7.545038
  C      -0.861354     -6.204736      6.271957
  H      -1.922585      4.234678      3.334710
  H      -0.707804      3.684333      2.148951
  H      -1.593731      2.498185      3.122921
  H      -2.498478      2.672429      0.719641
  H      -2.870855      4.375424      0.998697
  H      -4.907014      3.083481      1.238365
  H      -4.455769      3.718656      2.864648
  H      -4.070856     -0.497683      3.380116
  H      -4.724619     -1.429236      0.681085
  H      -5.132971     -2.397005      2.079517
  H      -3.372533     -3.917032     -0.169015
  H      -3.571258     -2.234984     -0.592953
  H      -1.558228     -3.172108     -1.672040
  H      -0.826235     -3.503569     -0.108685
  H       0.116499     -1.419597     -0.583825
  H      -1.301422     -0.831058     -1.453663
  H      -2.372261     -0.066855      0.467763
  H      -0.712600      0.065790      1.043584
  H      -0.916219     -2.280911      2.002490
  H      -1.969191     -1.106013      2.782950
  H      -8.384552      0.255888     10.685480
  H      -8.516547     -1.052763     11.879356
  H      -9.965043     -0.166157     11.369412
  H      -9.752577     -1.107325      9.048318
  H      -9.879661     -2.409723     10.235376
  H      -7.372508     -2.664866     10.206053
  H      -7.275223     -1.396762      8.959239
  H      -8.650296     -4.706172      6.739405
  H      -6.890110     -6.059621      5.762311
  H      -5.837529     -4.628308      5.899775
  H      -8.045601     -6.571035      3.597834
  H      -9.079997     -5.416720      4.401887
  H      -9.600140     -5.741368      1.901064
  H      -8.074024     -4.938530      1.553201
  H      -9.387983     -3.025421      1.566843
  H     -10.629616     -3.737316      2.594816
  H      -9.497862     -3.202816      4.609117
  H      -9.125310     -1.812621      3.603213
  H      -7.115172     -2.549767      4.718172
  H      -6.929508     -2.809990      2.984977
  H      -3.891403      3.856147      6.297160
  H      -2.209595      3.706527      5.726415
  H      -2.614417      3.366421      7.421895
  H      -4.014519      1.380830      6.705140
  H      -3.630486      1.718759      4.995780
  H      -1.553879      1.009079      7.167077
  H      -1.185939      1.304716      5.433702
  H      -2.865614     -2.699266      5.811070
  H      -0.157998     -3.700375      6.105782
  H      -1.172913     -3.841746      4.643335
  H      -2.979675     -3.888674      7.796117
  H      -3.101916     -5.638083      7.983327
  H      -0.509172     -4.058850      8.396021
  H      -1.583134     -4.499342      9.708655
  H      -0.922736     -6.750675      9.680008
  H       0.523060     -6.090428      8.926008
  H      -1.817029     -7.565968      7.672550
  H      -0.103297     -7.853211      7.438996
  H      -1.000082     -6.837252      5.384295
  H       0.137888     -5.759430      6.159977
  N      -4.619651     -2.705175      4.642099
  N      -5.016205     -1.646173      5.084200
  H      -5.266285     -1.695380      6.098584
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.858243005933
  N      -2.960687     -3.769646      2.358841
  C      -1.977382     -4.766938      1.887908
  C      -2.099358     -6.118989      2.586502
  N      -3.477586     -6.338884      3.067354
  C      -4.479218     -6.552039      2.002586
  C      -5.839358     -6.297559      2.615044
  N      -5.812901     -5.045639      3.395580
  Mo     -4.030231     -4.334635      3.919254
  N      -3.060412     -5.310157      5.411097
  C      -3.623628     -6.666916      5.504568
  C      -3.522782     -7.371909      4.137752
  H      -4.678018     -6.619024      5.815762
  H      -3.101089     -7.253635      6.268935
  H      -4.388059     -8.027393      3.982359
  H      -2.623287     -7.999045      4.071845
  H      -6.585540     -6.265226      1.808844
  H      -6.118376     -7.144828      3.264241
  H      -4.278392     -5.824070      1.206241
  H      -4.414951     -7.566908      1.575449
  H      -0.950518     -4.397528      2.054227
  H      -2.081638     -4.916508      0.807488
  H      -1.448387     -6.159857      3.466598
  H      -1.789496     -6.930330      1.904770
  C      -1.758071      3.464976      2.669624
  C      -2.846350      3.443445      1.610549
  C      -4.222977      3.054111      2.140225
  O      -4.236207      1.709146      2.691423
  C      -4.420641      0.695600      1.774662
  O      -4.598412      0.844030      0.549219
  N      -4.363535     -0.509691      2.409576
  C      -4.350056     -1.747679      1.659228
  C      -2.991265     -2.523640      1.490175
  C      -2.911441     -2.905157     -0.037087
  C      -1.509538     -2.800817     -0.645860
  C      -0.969635     -1.357405     -0.556177
  C      -1.452956     -0.640387      0.724218
  C      -1.768561     -1.638519      1.845213
  C      -9.026161     -0.486073     10.984881
  C      -9.256251     -1.504190      9.861988
  C      -7.940966     -2.066689      9.360674
  O      -8.239312     -3.086319      8.357638
  C      -7.279397     -3.358160      7.439619
  O      -6.156771     -2.840346      7.415079
  N      -7.737783     -4.289518      6.536047
  C      -6.841011     -4.959812      5.617874
  C      -7.096783     -4.665194      4.105104
  C      -8.304488     -5.513319      3.636948
  C      -8.889392     -5.030633      2.308575
  C      -9.539979     -3.640162      2.473385
  C      -8.950621     -2.899096      3.681562
  C      -7.454068     -3.168209      3.859135
  C      -2.974449      3.259849      6.322785
  C      -3.229887      1.783239      6.009168
  C      -1.975529      0.964452      6.096245
  O      -2.341326     -0.418730      5.853508
  C      -1.336719     -1.342340      5.900677
  O      -0.141164     -1.109647      5.794835
  N      -1.887124     -2.584568      6.131677
  C      -1.167969     -3.786917      5.746210
  C      -1.884405     -5.046856      6.284360
  C      -2.381204     -4.851000      7.739774
  C      -1.203769     -4.858571      8.717150
  C      -0.530797     -6.248956      8.781491
  C      -0.829864     -7.087038      7.525775
  C      -0.847980     -6.229893      6.256278
  H      -1.977413      4.197076      3.454229
  H      -0.779545      3.725378      2.232764
  H      -1.667216      2.482126      3.144715
  H      -2.583440      2.760469      0.794963
  H      -2.940806      4.437232      1.155189
  H      -4.977641      3.111956      1.353990
  H      -4.518252      3.684729      2.983300
  H      -4.136317     -0.493416      3.446896
  H      -4.698862     -1.458833      0.655004
  H      -5.116036     -2.420149      2.069800
  H      -3.361607     -3.899563     -0.203520
  H      -3.552675     -2.207106     -0.591432
  H      -1.549154     -3.127675     -1.698225
  H      -0.812345     -3.484365     -0.141930
  H       0.128840     -1.381056     -0.586061
  H      -1.291742     -0.786002     -1.438939
  H      -2.352358     -0.055648      0.496286
  H      -0.695354      0.081757      1.065832
  H      -0.893720     -2.286009      2.004918
  H      -1.948115     -1.122084      2.801132
  H      -8.407728      0.363189     10.642090
  H      -8.512512     -0.950248     11.846788
  H      -9.982825     -0.082752     11.343484
  H      -9.793199     -1.032166      9.016245
  H      -9.892204     -2.334866     10.223569
  H      -7.374555     -2.553786     10.178316
  H      -7.302354     -1.287247      8.914477
  H      -8.651379     -4.691148      6.733032
  H      -6.890739     -6.049857      5.779376
  H      -5.831231     -4.624479      5.897011
  H      -8.054709     -6.582444      3.619707
  H      -9.078771     -5.413310      4.416142
  H      -9.615581     -5.761327      1.924777
  H      -8.087346     -4.971394      1.555855
  H      -9.387616     -3.049202      1.557446
  H     -10.628388     -3.740977      2.601052
  H      -9.481142     -3.190972      4.601577
  H      -9.105111     -1.814772      3.577062
  H      -7.094750     -2.552606      4.689183
  H      -6.916905     -2.834866      2.958946
  H      -3.889994      3.848767      6.235801
  H      -2.246206      3.691235      5.639341
  H      -2.590546      3.388039      7.336141
  H      -3.949415      1.362178      6.706757
  H      -3.656579      1.682426      5.020669
  H      -1.528506      1.019165      7.084716
  H      -1.240429      1.281267      5.366554
  H      -2.845153     -2.710075      5.807665
  H      -0.135683     -3.721729      6.109457
  H      -1.150076     -3.865351      4.640258
  H      -2.951184     -3.916324      7.807624
  H      -3.078025     -5.669706      7.984076
  H      -0.476767     -4.092287      8.400588
  H      -1.546675     -4.547406      9.714984
  H      -0.885545     -6.799918      9.665854
  H       0.556011     -6.132926      8.906480
  H      -1.795839     -7.600874      7.656020
  H      -0.083812     -7.887729      7.410656
  H      -0.999948     -6.858298      5.366859
  H       0.152615     -5.787647      6.135844
  N      -4.595721     -2.714550      4.642276
  N      -4.982505     -1.656174      5.105384
  H      -5.249969     -1.713974      6.119478
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.862233797286
  N      -2.978071     -3.781799      2.339743
  C      -2.004380     -4.783872      1.858640
  C      -2.112682     -6.128904      2.571784
  N      -3.485519     -6.346944      3.068094
  C      -4.493390     -6.567717      2.011904
  C      -5.849819     -6.313193      2.630734
  N      -5.815869     -5.065970      3.416430
  Mo     -4.029041     -4.343001      3.915137
  N      -3.041445     -5.308162      5.401920
  C      -3.616241     -6.659231      5.507528
  C      -3.522461     -7.373189      4.145853
  H      -4.669546     -6.600624      5.819871
  H      -3.097371     -7.245310      6.274877
  H      -4.387433     -8.031246      4.001399
  H      -2.622430     -7.998305      4.077197
  H      -6.598339     -6.275831      1.827591
  H      -6.129114     -7.162544      3.276331
  H      -4.298839     -5.843235      1.211518
  H      -4.429007     -7.584042      1.589381
  H      -0.974534     -4.412794      2.003740
  H      -2.127080     -4.943377      0.781617
  H      -1.451169     -6.160437      3.443877
  H      -1.809933     -6.944780      1.892880
  C      -1.740188      3.498635      2.654470
  C      -2.829512      3.459023      1.597122
  C      -4.198473      3.059230      2.128456
  O      -4.195254      1.713196      2.681532
  C      -4.404903      0.703910      1.787444
  O      -4.651239      0.871207      0.613423
  N      -4.330888     -0.506665      2.413949
  C      -4.353243     -1.738252      1.660699
  C      -3.000761     -2.526836      1.482721
  C      -2.922431     -2.885856     -0.049024
  C      -1.517013     -2.792047     -0.650373
  C      -0.954373     -1.355362     -0.539917
  C      -1.431192     -0.649667      0.747951
  C      -1.766981     -1.660313      1.855147
  C      -9.082676     -0.473422     10.959490
  C      -9.291914     -1.455192      9.825905
  C      -7.983167     -2.048474      9.345694
  O      -8.273555     -3.051324      8.337243
  C      -7.297517     -3.336962      7.441482
  O      -6.169686     -2.831573      7.433696
  N      -7.742165     -4.274200      6.545596
  C      -6.842695     -4.951142      5.636507
  C      -7.097955     -4.672661      4.119241
  C      -8.310186     -5.523442      3.665695
  C      -8.905588     -5.053166      2.337404
  C      -9.551003     -3.658975      2.491330
  C      -8.949046     -2.905218      3.685200
  C      -7.452031     -3.177319      3.855206
  C      -3.004016      3.249840      6.349285
  C      -3.243340      1.773779      6.026452
  C      -1.975124      0.958829      6.127276
  O      -2.332434     -0.426986      5.884395
  C      -1.318227     -1.343115      5.924133
  O      -0.118418     -1.096190      5.835818
  N      -1.862968     -2.592791      6.126340
  C      -1.142674     -3.790971      5.740218
  C      -1.862069     -5.050902      6.271785
  C      -2.350317     -4.860300      7.730012
  C      -1.166946     -4.865953      8.697153
  C      -0.484128     -6.250648      8.749228
  C      -0.791623     -7.088800      7.497734
  C      -0.827175     -6.234476      6.229367
  H      -1.972601      4.229126      3.442859
  H      -0.765404      3.772562      2.220092
  H      -1.635792      2.516180      3.126562
  H      -2.560802      2.775282      0.780513
  H      -2.934221      4.450894      1.140582
  H      -4.955555      3.103523      1.346644
  H      -4.496029      3.692691      2.969334
  H      -4.095216     -0.503673      3.409814
  H      -4.706482     -1.437041      0.667905
  H      -5.126731     -2.405266      2.067572
  H      -3.387436     -3.871302     -0.232727
  H      -3.551524     -2.170109     -0.595796
  H      -1.557826     -3.103958     -1.707322
  H      -0.832636     -3.493811     -0.150732
  H       0.144426     -1.392982     -0.565880
  H      -1.265990     -0.765228     -1.417685
  H      -2.321325     -0.047783      0.522254
  H      -0.661801      0.057426      1.103215
  H      -0.901915     -2.323134      2.010621
  H      -1.942204     -1.154506      2.816977
  H      -8.437816      0.343882     10.652430
  H      -8.617723     -0.959168     11.809019
  H     -10.032645     -0.044084     11.302755
  H      -9.784591     -0.962275      8.991154
  H      -9.952375     -2.257423     10.152670
  H      -7.452948     -2.547984     10.161733
  H      -7.321083     -1.293817      8.918880
  H      -8.658426     -4.672732      6.737342
  H      -6.898147     -6.039373      5.808261
  H      -5.831289     -4.618896      5.911723
  H      -8.061626     -6.592841      3.656733
  H      -9.079483     -5.416094      4.448556
  H      -9.636837     -5.786744      1.968989
  H      -8.111216     -5.003953      1.576089
  H      -9.403978     -3.079391      1.567339
  H     -10.638658     -3.754647      2.628859
  H      -9.473031     -3.183624      4.613009
  H      -9.100489     -1.821655      3.568378
  H      -7.085267     -2.551321      4.674487
  H      -6.918597     -2.858278      2.947407
  H      -3.933208      3.835404      6.238681
  H      -2.255946      3.683970      5.675093
  H      -2.642388      3.382591      7.384670
  H      -3.979935      1.351242      6.719190
  H      -3.656952      1.670606      5.020005
  H      -1.530560      1.022330      7.126959
  H      -1.228928      1.277926      5.395083
  H      -2.822409     -2.708278      5.804926
  H      -0.114781     -3.728325      6.115771
  H      -1.110045     -3.870892      4.635079
  H      -2.922348     -3.927564      7.803647
  H      -3.042645     -5.680205      7.977255
  H      -0.447761     -4.094641      8.379986
  H      -1.505831     -4.561774      9.698223
  H      -0.824610     -6.803927      9.635731
  H       0.602113     -6.128897      8.860595
  H      -1.752799     -7.606514      7.638795
  H      -0.043240     -7.885433      7.374206
  H      -0.993705     -6.862484      5.344520
  H       0.171394     -5.795380      6.092269
  N      -4.590216     -2.722253      4.642302
  N      -4.980474     -1.667355      5.116461
  H      -5.271494     -1.745211      6.124609
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.860430259938
  N      -3.008997     -3.757677      2.334152
  C      -2.038166     -4.748549      1.830078
  C      -2.124317     -6.098545      2.537929
  N      -3.487795     -6.327298      3.052378
  C      -4.506647     -6.549216      2.006290
  C      -5.860333     -6.303606      2.644250
  N      -5.821796     -5.065386      3.438959
  Mo     -4.035977     -4.333951      3.914901
  N      -3.022454     -5.296788      5.387640
  C      -3.584774     -6.645818      5.494590
  C      -3.501440     -7.355525      4.129361
  H      -4.633495     -6.594869      5.817683
  H      -3.053570     -7.229385      6.257053
  H      -4.362237     -8.020649      3.994800
  H      -2.594399     -7.973140      4.048919
  H      -6.621718     -6.259312      1.847079
  H      -6.131816     -7.159062      3.288243
  H      -4.325832     -5.817718      1.205058
  H      -4.440202     -7.563772      1.577446
  H      -1.008964     -4.370629      1.959523
  H      -2.179311     -4.899667      0.749032
  H      -1.450207     -6.129117      3.401062
  H      -1.824765     -6.909252      1.849864
  C      -1.672716      3.431351      2.675468
  C      -2.741605      3.377742      1.558975
  C      -4.141507      3.045725      2.069440
  O      -4.172877      1.724171      2.689885
  C      -4.379553      0.713838      1.806271
  O      -4.593235      0.881952      0.614201
  N      -4.327811     -0.493963      2.438622
  C      -4.378577     -1.713391      1.678883
  C      -3.032950     -2.508904      1.490696
  C      -2.948545     -2.878767     -0.032597
  C      -1.540883     -2.797470     -0.626231
  C      -0.983422     -1.367926     -0.522279
  C      -1.467561     -0.652783      0.757535
  C      -1.806013     -1.650231      1.861978
  C      -9.140561     -0.420191     10.888080
  C      -9.342838     -1.481024      9.785944
  C      -8.007874     -2.022442      9.315812
  O      -8.282007     -3.071658      8.336793
  C      -7.304816     -3.344996      7.450329
  O      -6.189058     -2.815692      7.434108
  N      -7.741637     -4.286028      6.571190
  C      -6.843218     -4.952743      5.658604
  C      -7.100098     -4.680896      4.142227
  C      -8.303707     -5.542985      3.691173
  C      -8.906701     -5.080222      2.363794
  C      -9.562629     -3.692849      2.517312
  C      -8.963145     -2.931552      3.708859
  C      -7.464177     -3.190611      3.876407
  C      -3.010204      3.227861      6.439642
  C      -3.250932      1.765960      6.082308
  C      -1.964838      0.956690      6.181280
  O      -2.323551     -0.427169      5.914908
  C      -1.323103     -1.331649      5.935917
  O      -0.145827     -1.064913      5.849656
  N      -1.853597     -2.586619      6.116817
  C      -1.127404     -3.777056      5.727163
  C      -1.842133     -5.039251      6.250181
  C      -2.326825     -4.854677      7.709962
  C      -1.139949     -4.858856      8.671161
  C      -0.449969     -6.239407      8.714526
  C      -0.759688     -7.074900      7.461752
  C      -0.804570     -6.217303      6.195754
  H      -1.926285      4.208573      3.425292
  H      -0.676504      3.657876      2.259627
  H      -1.591752      2.469815      3.217918
  H      -2.453123      2.645990      0.773415
  H      -2.818766      4.357823      1.038535
  H      -4.885316      3.075174      1.238149
  H      -4.464038      3.730721      2.885581
  H      -4.102613     -0.513539      3.390087
  H      -4.740457     -1.402579      0.703859
  H      -5.152392     -2.377359      2.082435
  H      -3.411827     -3.858637     -0.210028
  H      -3.573594     -2.164369     -0.585777
  H      -1.574660     -3.117304     -1.676832
  H      -0.859290     -3.495407     -0.118625
  H       0.117146     -1.408867     -0.543451
  H      -1.290220     -0.785382     -1.403278
  H      -2.359115     -0.049847      0.528059
  H      -0.702420      0.050213      1.111769
  H      -0.940626     -2.313192      2.019462
  H      -1.985157     -1.142637      2.818823
  H      -8.535138      0.442918     10.522939
  H      -8.614717     -0.852583     11.779009
  H     -10.108877     -0.027486     11.225408
  H      -9.890738     -1.037937      8.917444
  H      -9.963252     -2.325245     10.160958
  H      -7.428906     -2.474352     10.155344
  H      -7.385705     -1.233830      8.849163
  H      -8.651320     -4.691576      6.768520
  H      -6.892644     -6.041698      5.830721
  H      -5.834910     -4.615635      5.930004
  H      -8.044775     -6.609187      3.682196
  H      -9.072023     -5.442054      4.474907
  H      -9.632413     -5.820887      1.998427
  H      -8.116487     -5.024737      1.600362
  H      -9.422721     -3.114690      1.592280
  H     -10.648542     -3.797151      2.657247
  H      -9.481720     -3.211438      4.638486
  H      -9.123296     -1.850187      3.590343
  H      -7.098979     -2.560422      4.693365
  H      -6.935919     -2.870542      2.967520
  H      -3.936663      3.807054      6.337436
  H      -2.246201      3.688093      5.780009
  H      -2.660514      3.336029      7.478656
  H      -4.015408      1.326412      6.765592
  H      -3.650750      1.673242      5.045358
  H      -1.522929      1.011526      7.199324
  H      -1.195029      1.301537      5.450773
  H      -2.816254     -2.697329      5.803499
  H      -0.106572     -3.712781      6.106848
  H      -1.084036     -3.854439      4.626813
  H      -2.901628     -3.924122      7.788482
  H      -3.015109     -5.675968      7.958528
  H      -0.426353     -4.084786      8.354205
  H      -1.476887     -4.560188      9.673608
  H      -0.783402     -6.797023      9.601313
  H       0.637055     -6.112449      8.820079
  H      -1.718581     -7.597388      7.605703
  H      -0.008227     -7.867642      7.331760
  H      -0.976421     -6.842294      5.308545
  H       0.192224     -5.774611      6.052401
  N      -4.605183     -2.722775      4.648206
  N      -5.002065     -1.676322      5.114170
  H      -5.294317     -1.772012      6.115433
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.862951143743
  N      -2.997760     -3.769591      2.344008
  C      -2.036662     -4.765956      1.834891
  C      -2.129805     -6.115986      2.539079
  N      -3.493252     -6.339412      3.052199
  C      -4.513685     -6.555618      2.006934
  C      -5.863786     -6.300481      2.644393
  N      -5.813687     -5.066448      3.445925
  Mo     -4.029683     -4.341813      3.914292
  N      -3.019665     -5.303852      5.381945
  C      -3.591064     -6.650957      5.491776
  C      -3.510015     -7.365708      4.128843
  H      -4.640840     -6.591642      5.812768
  H      -3.066036     -7.237752      6.255827
  H      -4.372169     -8.029698      3.995692
  H      -2.604556     -7.985522      4.050430
  H      -6.623986     -6.245232      1.847291
  H      -6.143162     -7.157293      3.282520
  H      -4.329027     -5.825865      1.206465
  H      -4.454573     -7.570586      1.577369
  H      -1.005570     -4.395553      1.961116
  H      -2.183776     -4.914145      0.754038
  H      -1.457001     -6.148990      3.403444
  H      -1.832725     -6.927276      1.850465
  C      -1.812359      3.491820      2.571167
  C      -2.916575      3.427896      1.540453
  C      -4.255772      3.062212      2.103645
  O      -4.243123      1.732392      2.699831
  C      -4.414996      0.710927      1.801554
  O      -4.590289      0.857653      0.574811
  N      -4.348367     -0.493625      2.438943
  C      -4.356230     -1.719802      1.678523
  C      -3.003887     -2.515325      1.509965
  C      -2.898795     -2.880998     -0.016998
  C      -1.478158     -2.807111     -0.591731
  C      -0.916428     -1.381065     -0.480656
  C      -1.416356     -0.664829      0.794023
  C      -1.776436     -1.660788      1.898558
  C      -9.126888     -0.401714     10.884268
  C      -9.334342     -1.438978      9.777746
  C      -8.017241     -2.022095      9.310314
  O      -8.300053     -3.050370      8.326557
  C      -7.315208     -3.343291      7.452010
  O      -6.189795     -2.846450      7.457015
  N      -7.748542     -4.271053      6.569365
  C      -6.850850     -4.942468      5.658527
  C      -7.094694     -4.669796      4.140210
  C      -8.303420     -5.522430      3.684566
  C      -8.902849     -5.053589      2.357108
  C      -9.547985     -3.660728      2.510750
  C      -8.942718     -2.904277      3.702333
  C      -7.445608     -3.176447      3.871699
  C      -2.953104      3.210781      6.443287
  C      -3.208883      1.757438      6.076331
  C      -1.926550      0.941400      6.179229
  O      -2.295044     -0.437651      5.916285
  C      -1.295049     -1.346083      5.948914
  O      -0.092383     -1.082421      5.907359
  N      -1.840834     -2.600222      6.114868
  C      -1.113969     -3.793066      5.734879
  C      -1.839220     -5.056300      6.249075
  C      -2.324807     -4.879181      7.710542
  C      -1.136773     -4.891109      8.675089
  C      -0.447499     -6.273704      8.710509
  C      -0.762078     -7.104063      7.454498
  C      -0.807707     -6.241366      6.190103
  H      -2.027559      4.260219      3.317936
  H      -0.869089      3.736087      2.112169
  H      -1.689433      2.527385      3.093976
  H      -2.666007      2.708529      0.754049
  H      -3.031237      4.411616      1.043418
  H      -5.020955      3.087968      1.324961
  H      -4.541255      3.730213      2.921444
  H      -4.161448     -0.493654      3.449593
  H      -4.697577     -1.413537      0.682532
  H      -5.140123     -2.383045      2.075004
  H      -3.368262     -3.856656     -0.200808
  H      -3.511603     -2.159553     -0.580672
  H      -1.498823     -3.124711     -1.644915
  H      -0.804799     -3.508256     -0.073965
  H       0.187362     -1.425629     -0.487785
  H      -1.211564     -0.797299     -1.367243
  H      -2.305401     -0.057357      0.550516
  H      -0.651040      0.033667      1.158292
  H      -0.912009     -2.324972      2.071819
  H      -1.970534     -1.153196      2.853347
  H      -8.494159      0.428661     10.534384
  H      -8.638749     -0.848614     11.764406
  H     -10.081917      0.023852     11.218310
  H      -9.845643     -0.979275      8.920320
  H      -9.981858     -2.252193     10.136923
  H      -7.472011     -2.488074     10.140582
  H      -7.370169     -1.263656      8.855625
  H      -8.662655     -4.661076      6.756567
  H      -6.909229     -6.030610      5.830266
  H      -5.840313     -4.613388      5.934252
  H      -8.051460     -6.590527      3.674651
  H      -9.072869     -5.417467      4.467367
  H      -9.634933     -5.788406      1.991554
  H      -8.112381     -5.003996      1.593112
  H      -9.402823     -3.083328      1.585484
  H     -10.635463     -3.756125      2.650453
  H      -9.464666     -3.179373      4.632220
  H      -9.093622     -1.821412      3.582976
  H      -7.075972     -2.548314      4.688170
  H      -6.912973     -2.861671      2.962946
  H      -3.869277      3.795694      6.346083
  H      -2.183534      3.668339      5.787774
  H      -2.605386      3.306260      7.478162
  H      -3.981021      1.320165      6.756341
  H      -3.605340      1.674984      5.037376
  H      -1.487891      0.995741      7.201159
  H      -1.151000      1.275542      5.448763
  H      -2.801151     -2.700893      5.794293
  H      -0.094018     -3.732753      6.130726
  H      -1.058627     -3.868539      4.631490
  H      -2.896853     -3.946956      7.792660
  H      -3.016393     -5.700965      7.955535
  H      -0.421311     -4.113951      8.363772
  H      -1.473875     -4.599597      9.680142
  H      -0.778612     -6.836405      9.596482
  H       0.641199     -6.147270      8.814088
  H      -1.722716     -7.625756      7.597604
  H      -0.011959     -7.898507      7.321392
  H      -0.989266     -6.863497      5.301628
  H       0.192576     -5.804109      6.042688
  N      -4.598539     -2.730369      4.635958
  N      -4.990036     -1.677561      5.087515
  H      -5.316263     -1.759825      6.082101
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.863380500510
  N      -2.987780     -3.798212      2.316725
  C      -2.030677     -4.807669      1.810216
  C      -2.118886     -6.149766      2.531649
  N      -3.482816     -6.369840      3.054647
  C      -4.504049     -6.596281      2.012043
  C      -5.853526     -6.341196      2.647701
  N      -5.809634     -5.100528      3.447201
  Mo     -4.016663     -4.362548      3.909934
  N      -3.002716     -5.326112      5.383982
  C      -3.581954     -6.676917      5.498245
  C      -3.501410     -7.394405      4.136495
  H      -4.633930     -6.614631      5.818679
  H      -3.059178     -7.264216      6.262731
  H      -4.364232     -8.058781      4.004583
  H      -2.597517     -8.013412      4.058149
  H      -6.607835     -6.293059      1.852382
  H      -6.129062     -7.197492      3.287562
  H      -4.322137     -5.873346      1.207516
  H      -4.439913     -7.613578      1.591120
  H      -0.996979     -4.437787      1.922511
  H      -2.184858     -4.971217      0.739771
  H      -1.440801     -6.173553      3.391475
  H      -1.827668     -6.967643      1.849797
  C      -1.753234      3.477974      2.744581
  C      -2.834056      3.464625      1.669414
  C      -4.220432      3.059020      2.181992
  O      -4.231743      1.705396      2.714888
  C      -4.423757      0.698258      1.813200
  O      -4.649394      0.860562      0.628894
  N      -4.338365     -0.512209      2.438239
  C      -4.354795     -1.740090      1.677133
  C      -3.006706     -2.525338      1.482402
  C      -2.930891     -2.853235     -0.055637
  C      -1.525892     -2.760856     -0.654707
  C      -0.959641     -1.329261     -0.518507
  C      -1.434612     -0.641715      0.779639
  C      -1.774631     -1.666902      1.869423
  C      -9.170685     -0.300963     10.849713
  C      -9.366687     -1.322864      9.735354
  C      -8.045438     -1.912322      9.285794
  O      -8.315310     -2.950989      8.297470
  C      -7.319470     -3.271534      7.428786
  O      -6.193753     -2.755793      7.428305
  N      -7.742275     -4.250279      6.555770
  C      -6.836849     -4.942361      5.662504
  C      -7.093406     -4.692599      4.140711
  C      -8.310126     -5.549239      3.707984
  C      -8.922905     -5.097783      2.380421
  C      -9.563807     -3.700542      2.520377
  C      -8.945206     -2.928095      3.693280
  C      -7.447242     -3.201501      3.852014
  C      -3.044600      3.226082      6.372635
  C      -3.256040      1.735781      6.060289
  C      -1.978937      0.940367      6.140469
  O      -2.321000     -0.453235      5.922522
  C      -1.287413     -1.358722      5.943922
  O      -0.086858     -1.097659      5.874086
  N      -1.820442     -2.615004      6.110127
  C      -1.094920     -3.809567      5.725829
  C      -1.813881     -5.074715      6.247827
  C      -2.287759     -4.897074      7.712459
  C      -1.092842     -4.904147      8.667369
  C      -0.397222     -6.283356      8.697800
  C      -0.719377     -7.116507      7.446431
  C      -0.779705     -6.257590      6.181263
  H      -1.991468      4.193184      3.545138
  H      -0.763202      3.757594      2.323374
  H      -1.658048      2.488291      3.199313
  H      -2.558052      2.794140      0.843527
  H      -2.929827      4.461261      1.228764
  H      -4.968754      3.121037      1.393501
  H      -4.526011      3.674961      3.031299
  H      -4.132445     -0.505710      3.467972
  H      -4.707120     -1.432687      0.682746
  H      -5.123791     -2.414744      2.074307
  H      -3.404936     -3.829560     -0.261574
  H      -3.551971     -2.120337     -0.584074
  H      -1.567309     -3.054600     -1.716430
  H      -0.847779     -3.473842     -0.169874
  H       0.135684     -1.369144     -0.548166
  H      -1.271853     -0.725660     -1.382139
  H      -2.320318     -0.035820      0.564689
  H      -0.665360      0.058121      1.146314
  H      -0.912874     -2.332985      2.017684
  H      -1.952968     -1.171985      2.835901
  H      -8.533166      0.525153     10.527096
  H      -8.703214     -0.763765     11.721206
  H     -10.130138      0.124365     11.170845
  H      -9.862113     -0.856240      8.875404
  H     -10.020958     -2.132579     10.081749
  H      -7.515312     -2.386242     10.122706
  H      -7.388954     -1.156010      8.846256
  H      -8.661035     -4.647969      6.744948
  H      -6.895047     -6.027448      5.853703
  H      -5.821377     -4.611506      5.924601
  H      -8.061234     -6.618359      3.710632
  H      -9.073004     -5.432051      4.496113
  H      -9.660166     -5.836166      2.034024
  H      -8.140630     -5.060911      1.606120
  H      -9.426716     -3.136682      1.585067
  H     -10.649946     -3.791040      2.672730
  H      -9.458952     -3.187649      4.632299
  H      -9.095174     -1.846272      3.559030
  H      -7.070552     -2.561155      4.654873
  H      -6.921467     -2.901457      2.933381
  H      -3.987520      3.788124      6.276975
  H      -2.329947      3.676036      5.692672
  H      -2.668140      3.375343      7.393935
  H      -3.967285      1.307080      6.759761
  H      -3.680321      1.623484      5.069616
  H      -1.511972      1.025610      7.118783
  H      -1.264844      1.255410      5.393637
  H      -2.782197     -2.718477      5.798499
  H      -0.071199     -3.748023      6.115254
  H      -1.043979     -3.896661      4.620572
  H      -2.861782     -3.966679      7.798001
  H      -2.975304     -5.720696      7.963098
  H      -0.382482     -4.123892      8.350783
  H      -1.423981     -4.613883      9.675029
  H      -0.717665     -6.846036      9.586784
  H       0.690603     -6.152637      8.790986
  H      -1.676000     -7.640862      7.599013
  H       0.032028     -7.907979      7.308306
  H      -0.968712     -6.882609      5.298726
  H       0.216983     -5.819485      6.021103
  N      -4.564911     -2.744613      4.651881
  N      -4.951559     -1.692855      5.150271
  H      -5.284594     -1.797715      6.148879
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.868344314551
  N      -3.016402     -3.791687      2.306765
  C      -2.072057     -4.800633      1.781959
  C      -2.141882     -6.138918      2.509960
  N      -3.496362     -6.362583      3.051661
  C      -4.528962     -6.596259      2.022827
  C      -5.872109     -6.341773      2.672382
  N      -5.816818     -5.108048      3.473673
  Mo     -4.024045     -4.359331      3.906772
  N      -2.988960     -5.310293      5.371319
  C      -3.568076     -6.656402      5.497345
  C      -3.495696     -7.380283      4.139758
  H      -4.616642     -6.591899      5.824002
  H      -3.041286     -7.239698      6.262182
  H      -4.354673     -8.052068      4.021688
  H      -2.587287     -7.992340      4.056396
  H      -6.636620     -6.289203      1.884033
  H      -6.144478     -7.197617      3.312575
  H      -4.357073     -5.876629      1.211831
  H      -4.468827     -7.615073      1.606262
  H      -1.036090     -4.429357      1.869724
  H      -2.251766     -4.966622      0.712298
  H      -1.451852     -6.155204      3.360390
  H      -1.855058     -6.957605      1.827281
  C      -1.758670      3.467340      2.704695
  C      -2.839068      3.436140      1.623354
  C      -4.219922      3.059891      2.146325
  O      -4.232064      1.719353      2.718964
  C      -4.400572      0.707466      1.816412
  O      -4.592216      0.870238      0.618215
  N      -4.327659     -0.502738      2.441616
  C      -4.369433     -1.722647      1.677552
  C      -3.022793     -2.514902      1.486709
  C      -2.926736     -2.835297     -0.053862
  C      -1.505186     -2.759808     -0.627883
  C      -0.924057     -1.336440     -0.482250
  C      -1.420367     -0.644352      0.808278
  C      -1.790595     -1.664465      1.895820
  C      -9.228345     -0.306194     10.811881
  C      -9.416048     -1.342032      9.710460
  C      -8.079495     -1.896049      9.259503
  O      -8.340636     -2.950793      8.288654
  C      -7.340716     -3.258752      7.431809
  O      -6.220436     -2.733617      7.435529
  N      -7.751430     -4.242239      6.573089
  C      -6.843691     -4.933406      5.684397
  C      -7.097697     -4.696728      4.160705
  C      -8.310013     -5.562176      3.734874
  C      -8.932242     -5.121947      2.408098
  C      -9.577791     -3.726971      2.541851
  C      -8.954655     -2.942294      3.704672
  C      -7.455418     -3.210116      3.857755
  C      -2.991074      3.196218      6.446109
  C      -3.220194      1.732239      6.096858
  C      -1.942388      0.931832      6.180370
  O      -2.293184     -0.454786      5.947044
  C      -1.272224     -1.356070      5.961439
  O      -0.083041     -1.086233      5.908573
  N      -1.804143     -2.615212      6.099713
  C      -1.076502     -3.803670      5.716114
  C      -1.798704     -5.065870      6.228786
  C      -2.267059     -4.892934      7.694559
  C      -1.068873     -4.900220      8.643032
  C      -0.365894     -6.275245      8.662075
  C      -0.695571     -7.107790      7.414398
  C      -0.768504     -6.251030      6.150624
  H      -1.998750      4.213378      3.479480
  H      -0.773029      3.725078      2.279799
  H      -1.662279      2.489390      3.197995
  H      -2.563226      2.736425      0.817261
  H      -2.933062      4.427096      1.150466
  H      -4.970919      3.105655      1.347109
  H      -4.526777      3.709396      2.978880
  H      -4.134604     -0.516505      3.428755
  H      -4.722554     -1.406382      0.693377
  H      -5.146997     -2.389215      2.072934
  H      -3.413302     -3.802012     -0.270799
  H      -3.528945     -2.089013     -0.593601
  H      -1.529602     -3.051400     -1.692317
  H      -0.842082     -3.481482     -0.126559
  H       0.178376     -1.387602     -0.488519
  H      -1.213159     -0.728557     -1.358051
  H      -2.302480     -0.029189      0.574604
  H      -0.648894      0.046990      1.186721
  H      -0.930495     -2.333509      2.062758
  H      -1.988326     -1.170213      2.861162
  H      -8.609091      0.536338     10.472081
  H      -8.734470     -0.750735     11.689134
  H     -10.197064      0.097236     11.135571
  H      -9.937241     -0.892892      8.848404
  H     -10.049583     -2.168136     10.068446
  H      -7.519070     -2.344129     10.103322
  H      -7.446167     -1.121230      8.797235
  H      -8.668168     -4.641003      6.761423
  H      -6.899438     -6.017414      5.883506
  H      -5.829617     -4.601179      5.945041
  H      -8.053885     -6.629413      3.741096
  H      -9.070168     -5.446789      4.525215
  H      -9.668247     -5.865987      2.071498
  H      -8.155947     -5.086910      1.628507
  H      -9.448936     -3.170452      1.601560
  H     -10.662033     -3.820371      2.701672
  H      -9.462002     -3.194087      4.648802
  H      -9.108098     -1.862427      3.561337
  H      -7.074960     -2.559708      4.651258
  H      -6.935939     -2.919618      2.932800
  H      -3.926118      3.764728      6.345871
  H      -2.242014      3.658828      5.783052
  H      -2.639887      3.312796      7.483325
  H      -3.966103      1.292736      6.782569
  H      -3.623280      1.645575      5.080308
  H      -1.482395      1.004570      7.175128
  H      -1.203512      1.259518      5.433732
  H      -2.767874     -2.706836      5.789688
  H      -0.060535     -3.743263      6.119317
  H      -1.009216     -3.887081      4.614652
  H      -2.841738     -3.963236      7.784258
  H      -2.951860     -5.716085      7.947086
  H      -0.364638     -4.115719      8.328618
  H      -1.397860     -4.617609      9.652985
  H      -0.673248     -6.840275      9.552155
  H       0.721260     -6.139754      8.743310
  H      -1.649079     -7.633945      7.574515
  H       0.056924     -7.897254      7.270249
  H      -0.971233     -6.875372      5.271905
  H       0.227157     -5.817628      5.976909
  N      -4.576215     -2.745114      4.644589
  N      -4.968959     -1.694987      5.127514
  H      -5.328886     -1.804834      6.114106
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.868438409692
  N      -3.023874     -3.783550      2.309427
  C      -2.088533     -4.785560      1.760774
  C      -2.139148     -6.125248      2.489217
  N      -3.487442     -6.357470      3.042843
  C      -4.527861     -6.590888      2.021531
  C      -5.868385     -6.341785      2.684039
  N      -5.806354     -5.116286      3.496612
  Mo     -4.016516     -4.360533      3.909665
  N      -2.967313     -5.312477      5.360678
  C      -3.541592     -6.657228      5.484753
  C      -3.472000     -7.378174      4.126501
  H      -4.587338     -6.595127      5.813012
  H      -3.011725     -7.242142      6.247620
  H      -4.324685     -8.056421      4.011615
  H      -2.557826     -7.982795      4.036870
  H      -6.639768     -6.277998      1.899479
  H      -6.138224     -7.205855      3.318121
  H      -4.365776     -5.865649      1.210902
  H      -4.465796     -7.608872      1.599992
  H      -1.052790     -4.409994      1.825354
  H      -2.293685     -4.947204      0.690398
  H      -1.441464     -6.133434      3.333601
  H      -1.851956     -6.942861      1.804324
  C      -1.764818      3.470150      2.702663
  C      -2.847962      3.432667      1.627192
  C      -4.224980      3.062016      2.150623
  O      -4.237663      1.728336      2.736120
  C      -4.404539      0.721301      1.835847
  O      -4.602611      0.892207      0.640181
  N      -4.335849     -0.488767      2.462301
  C      -4.367182     -1.708897      1.695748
  C      -3.023322     -2.511819      1.504310
  C      -2.937093     -2.833778     -0.024178
  C      -1.531396     -2.771924     -0.607006
  C      -0.954789     -1.355825     -0.460602
  C      -1.428265     -0.665773      0.833461
  C      -1.789891     -1.683032      1.907202
  C      -9.254871     -0.189072     10.724563
  C      -9.436368     -1.279059      9.643545
  C      -8.110726     -1.883311      9.231812
  O      -8.362233     -2.948710      8.271609
  C      -7.345190     -3.282453      7.447002
  O      -6.224517     -2.767880      7.464344
  N      -7.747172     -4.248191      6.593174
  C      -6.840955     -4.931419      5.701795
  C      -7.088269     -4.699723      4.175756
  C      -8.301155     -5.564520      3.752500
  C      -8.928485     -5.125006      2.427831
  C      -9.569339     -3.728244      2.560818
  C      -8.937276     -2.940551      3.717597
  C      -7.438388     -3.214062      3.865544
  C      -3.051487      3.198257      6.462666
  C      -3.246471      1.710563      6.125784
  C      -1.936058      0.929002      6.213261
  O      -2.274149     -0.467350      5.979332
  C      -1.252577     -1.358069      5.987012
  O      -0.061467     -1.073813      5.960524
  N      -1.782645     -2.621681      6.097039
  C      -1.048925     -3.805273      5.716326
  C      -1.772854     -5.076442      6.214632
  C      -2.239304     -4.927047      7.687517
  C      -1.039112     -4.946806      8.641137
  C      -0.330365     -6.321911      8.633524
  C      -0.663528     -7.137807      7.368394
  C      -0.744210     -6.260516      6.112897
  H      -2.001583      4.218089      3.473598
  H      -0.792961      3.729158      2.273195
  H      -1.663144      2.492919      3.201542
  H      -2.575875      2.727381      0.825311
  H      -2.940234      4.424006      1.144512
  H      -4.975870      3.098014      1.341890
  H      -4.537602      3.721280      2.979011
  H      -4.183183     -0.501822      3.472436
  H      -4.714529     -1.394010      0.707922
  H      -5.148659     -2.373442      2.085419
  H      -3.428117     -3.791150     -0.236409
  H      -3.535282     -2.081151     -0.552220
  H      -1.567797     -3.062574     -1.661130
  H      -0.868566     -3.496788     -0.118705
  H       0.138870     -1.412377     -0.485778
  H      -1.254536     -0.745556     -1.318396
  H      -2.305074     -0.041359      0.618102
  H      -0.655890      0.013876      1.209201
  H      -0.939005     -2.364633      2.059657
  H      -1.970815     -1.192898      2.868053
  H      -8.611494      0.633316     10.358522
  H      -8.792273     -0.606189     11.641240
  H     -10.214412      0.254114     11.018307
  H      -9.922633     -0.849458      8.749998
  H     -10.093621     -2.083998     10.018434
  H      -7.591775     -2.322094     10.092300
  H      -7.453233     -1.141037      8.772558
  H      -8.665776     -4.634606      6.770285
  H      -6.898442     -6.015609      5.898785
  H      -5.828281     -4.600137      5.962861
  H      -8.045406     -6.631557      3.757953
  H      -9.059353     -5.449227      4.544479
  H      -9.668323     -5.868293      2.097194
  H      -8.157219     -5.093844      1.643889
  H      -9.443229     -3.175461      1.618207
  H     -10.653297     -3.817899      2.725970
  H      -9.441466     -3.184843      4.665259
  H      -9.086347     -1.861010      3.569390
  H      -7.049339     -2.560420      4.652830
  H      -6.921763     -2.932520      2.936824
  H      -3.995892      3.747622      6.370493
  H      -2.327211      3.677596      5.791560
  H      -2.684741      3.333921      7.487164
  H      -3.976519      1.258349      6.820534
  H      -3.664664      1.593742      5.102866
  H      -1.467188      1.021152      7.217564
  H      -1.195992      1.269013      5.458571
  H      -2.748772     -2.704786      5.788288
  H      -0.038287     -3.745578      6.130246
  H      -0.965079     -3.885532      4.615146
  H      -2.814311     -3.998170      7.791711
  H      -2.925508     -5.757718      7.929153
  H      -0.335965     -4.148452      8.343218
  H      -1.370306     -4.686984      9.660036
  H      -0.631591     -6.907320      9.518995
  H       0.758991     -6.179728      8.713428
  H      -1.617345     -7.672485      7.522523
  H       0.090721     -7.923427      7.210099
  H      -0.959563     -6.875616      5.224899
  H       0.251951     -5.824114      5.933437
  N      -4.575192     -2.752904      4.650082
  N      -4.961372     -1.716136      5.141902
  H      -5.348986     -1.849496      6.111667
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.871328498373
  N      -3.035877     -3.799320      2.298515
  C      -2.111951     -4.807406      1.743534
  C      -2.153645     -6.138541      2.485364
  N      -3.499015     -6.369087      3.045899
  C      -4.541870     -6.608210      2.029432
  C      -5.879002     -6.357604      2.694487
  N      -5.812053     -5.134013      3.510038
  Mo     -4.021402     -4.367453      3.906053
  N      -2.966562     -5.311223      5.356837
  C      -3.550928     -6.654396      5.488371
  C      -3.481604     -7.384054      4.134306
  H      -4.598209     -6.583718      5.814299
  H      -3.027019     -7.239764      6.254605
  H      -4.332906     -8.065600      4.023922
  H      -2.566506     -7.986447      4.046489
  H      -6.650415     -6.290332      1.912412
  H      -6.149357     -7.223368      3.325960
  H      -4.382888     -5.887111      1.215574
  H      -4.479862     -7.628195      1.613052
  H      -1.075081     -4.432896      1.787931
  H      -2.334809     -4.978714      0.679258
  H      -1.452240     -6.134399      3.326380
  H      -1.867061     -6.962048      1.807970
  C      -1.803081      3.471718      2.724351
  C      -2.889464      3.442174      1.657712
  C      -4.262145      3.061815      2.182212
  O      -4.273705      1.722917      2.750769
  C      -4.433304      0.718631      1.843417
  O      -4.620051      0.887095      0.639441
  N      -4.346842     -0.494632      2.461817
  C      -4.368053     -1.715465      1.692584
  C      -3.020062     -2.516625      1.503925
  C      -2.914464     -2.816565     -0.035332
  C      -1.491220     -2.763017     -0.597226
  C      -0.896369     -1.352327     -0.430019
  C      -1.391197     -0.668719      0.864386
  C      -1.783105     -1.692328      1.934384
  C      -9.281330     -0.196988     10.722940
  C      -9.464192     -1.249931      9.632727
  C      -8.128155     -1.814460      9.195301
  O      -8.384971     -2.883425      8.241547
  C      -7.369766     -3.216411      7.415446
  O      -6.256253     -2.680123      7.419094
  N      -7.760661     -4.221541      6.586146
  C      -6.849594     -4.917740      5.708221
  C      -7.096016     -4.706716      4.178799
  C      -8.310763     -5.576078      3.768952
  C      -8.947582     -5.151150      2.443775
  C      -9.586478     -3.752061      2.564648
  C      -8.944634     -2.949728      3.705650
  C      -7.445382     -3.225260      3.846577
  C      -2.998541      3.174275      6.475281
  C      -3.212762      1.704324      6.126586
  C      -1.917969      0.916560      6.206485
  O      -2.262972     -0.474436      5.985422
  C      -1.240737     -1.365932      5.989223
  O      -0.049406     -1.084767      5.972003
  N      -1.774673     -2.628356      6.083995
  C      -1.040956     -3.812505      5.708788
  C      -1.765731     -5.081092      6.205452
  C      -2.218798     -4.927416      7.678057
  C      -1.009998     -4.933724      8.611157
  C      -0.285714     -6.298158      8.598819
  C      -0.631874     -7.126299      7.353276
  C      -0.738452     -6.265799      6.095221
  H      -2.036120      4.207060      3.505684
  H      -0.835526      3.739240      2.292883
  H      -1.697885      2.488937      3.207443
  H      -2.622244      2.748268      0.848173
  H      -2.984549      4.437108      1.188644
  H      -5.013444      3.107249      1.383167
  H      -4.567752      3.705937      3.016908
  H      -4.205452     -0.501908      3.480230
  H      -4.710678     -1.401730      0.698623
  H      -5.151011     -2.382070      2.080243
  H      -3.420162     -3.765093     -0.269826
  H      -3.494347     -2.046408     -0.565867
  H      -1.513087     -3.042413     -1.660953
  H      -0.842829     -3.500492     -0.101260
  H       0.204104     -1.417541     -0.432254
  H      -1.173831     -0.730823     -1.296669
  H      -2.263795     -0.037622      0.633490
  H      -0.616394      0.005807      1.256526
  H      -0.935375     -2.378100      2.102392
  H      -1.981169     -1.206511      2.898742
  H      -8.654323      0.636836     10.371847
  H      -8.797171     -0.627423     11.612650
  H     -10.249137      0.217672     11.035357
  H      -9.975924     -0.812569      8.761908
  H     -10.103131     -2.068553      9.999139
  H      -7.576124     -2.244757     10.046248
  H      -7.492105     -1.052917      8.721142
  H      -8.677138     -4.615129      6.770290
  H      -6.908802     -5.999075      5.919625
  H      -5.834578     -4.588109      5.964431
  H      -8.054044     -6.643221      3.783212
  H      -9.065475     -5.454452      4.563853
  H      -9.690600     -5.897686      2.128191
  H      -8.182928     -5.130209      1.652549
  H      -9.467297     -3.211375      1.613820
  H     -10.669192     -3.838144      2.739724
  H      -9.442994     -3.178466      4.660478
  H      -9.092295     -1.871909      3.542765
  H      -7.048720     -2.559348      4.619503
  H      -6.935022     -2.960701      2.908827
  H      -3.933134      3.736843      6.372529
  H      -2.252634      3.643355      5.811758
  H      -2.648972      3.292644      7.509770
  H      -3.946891      1.252053      6.817661
  H      -3.628914      1.608729      5.109191
  H      -1.442215      1.006246      7.198556
  H      -1.190448      1.245249      5.444599
  H      -2.740474     -2.703615      5.775779
  H      -0.032252     -3.754518      6.131630
  H      -0.948003     -3.897225      4.609086
  H      -2.797975     -4.001896      7.783434
  H      -2.894516     -5.756696      7.932361
  H      -0.322320     -4.135097      8.301881
  H      -1.331576     -4.671881      9.628616
  H      -0.561378     -6.875495      9.491058
  H       0.800597     -6.146909      8.653329
  H      -1.577329     -7.661949      7.528101
  H       0.124843     -7.908415      7.190370
  H      -0.969585     -6.889611      5.222548
  H       0.252039     -5.835009      5.889590
  N      -4.573276     -2.756100      4.643805
  N      -4.955808     -1.717931      5.138530
  H      -5.382408     -1.850626      6.096446
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.871129450815
  N      -3.039614     -3.818038      2.276745
  C      -2.128653     -4.834290      1.711409
  C      -2.153664     -6.158257      2.463524
  N      -3.491295     -6.393151      3.040201
  C      -4.543695     -6.638733      2.036447
  C      -5.873916     -6.389682      2.715006
  N      -5.803536     -5.167190      3.533206
  Mo     -4.007274     -4.389384      3.902240
  N      -2.939445     -5.330405      5.348265
  C      -3.525304     -6.675188      5.484153
  C      -3.460721     -7.406333      4.130632
  H      -4.573168     -6.604255      5.814669
  H      -2.998050     -7.260151      6.248476
  H      -4.309210     -8.094028      4.026710
  H      -2.542514     -8.002912      4.037694
  H      -6.650466     -6.322877      1.941055
  H      -6.135965     -7.256337      3.347630
  H      -4.395539     -5.922264      1.218054
  H      -4.482610     -7.660158      1.624726
  H      -1.091626     -4.460785      1.733264
  H      -2.370599     -5.015352      0.657713
  H      -1.443515     -6.141882      3.297400
  H      -1.868530     -6.985024      1.789623
  C      -1.852211      3.491473      2.779706
  C      -2.940572      3.458384      1.710824
  C      -4.305288      3.057502      2.238943
  O      -4.296096      1.709616      2.789874
  C      -4.420417      0.697718      1.869597
  O      -4.584790      0.859612      0.657429
  N      -4.319715     -0.518932      2.481484
  C      -4.369510     -1.727958      1.705397
  C      -3.027895     -2.517314      1.493475
  C      -2.925268     -2.773756     -0.060623
  C      -1.502955     -2.691728     -0.626322
  C      -0.915054     -1.276012     -0.418067
  C      -1.413025     -0.627585      0.897248
  C      -1.800008     -1.682426      1.944130
  C      -9.341517     -0.031674     10.610624
  C      -9.503200     -1.111994      9.536358
  C      -8.167815     -1.709050      9.143777
  O      -8.405807     -2.798513      8.202096
  C      -7.375208     -3.169278      7.402407
  O      -6.254283     -2.644244      7.417815
  N      -7.751196     -4.206181      6.590945
  C      -6.835309     -4.919590      5.728353
  C      -7.088564     -4.732513      4.197444
  C      -8.305974     -5.609357      3.807445
  C      -8.960414     -5.201506      2.485435
  C      -9.600006     -3.802228      2.597067
  C      -8.944173     -2.983393      3.717620
  C      -7.443363     -3.257008      3.843741
  C      -2.978316      3.154930      6.484601
  C      -3.187485      1.685307      6.143827
  C      -1.902280      0.898787      6.212258
  O      -2.244579     -0.491071      6.004725
  C      -1.210937     -1.388676      6.007551
  O      -0.019153     -1.114529      5.995769
  N      -1.744865     -2.652202      6.077943
  C      -1.007076     -3.833646      5.700489
  C      -1.730413     -5.104942      6.190757
  C      -2.180315     -4.963518      7.668433
  C      -0.970621     -4.991284      8.615453
  C      -0.251041     -6.360968      8.585524
  C      -0.601161     -7.170836      7.320660
  C      -0.705324     -6.289522      6.066976
  H      -2.096055      4.224353      3.568150
  H      -0.876199      3.770519      2.352229
  H      -1.736184      2.507364      3.254017
  H      -2.665716      2.769197      0.895346
  H      -3.051701      4.453961      1.256825
  H      -5.061091      3.104092      1.455772
  H      -4.606483      3.692200      3.078065
  H      -4.162468     -0.538366      3.461690
  H      -4.727253     -1.400797      0.729216
  H      -5.144721     -2.400999      2.091064
  H      -3.432347     -3.719381     -0.329491
  H      -3.504575     -1.990844     -0.562793
  H      -1.522698     -2.943750     -1.703684
  H      -0.851832     -3.436291     -0.155377
  H       0.182835     -1.329255     -0.423492
  H      -1.196896     -0.635812     -1.267762
  H      -2.285357     -0.000408      0.682982
  H      -0.641934      0.047882      1.306408
  H      -0.949652     -2.360370      2.099946
  H      -2.009282     -1.215202      2.924124
  H      -8.700860      0.785038     10.263785
  H      -8.894111     -0.450827     11.518564
  H     -10.308592      0.405135     10.888523
  H      -9.983220     -0.689683      8.641566
  H     -10.156215     -1.914599      9.906607
  H      -7.649552     -2.131714     10.014526
  H      -7.513075     -0.967857      8.677683
  H      -8.675186     -4.592060      6.767406
  H      -6.890049     -5.997284      5.959610
  H      -5.817821     -4.587083      5.973217
  H      -8.046056     -6.675446      3.829765
  H      -9.053519     -5.482446      4.608438
  H      -9.706465     -5.952750      2.189550
  H      -8.206858     -5.189615      1.683247
  H      -9.495106     -3.274020      1.637649
  H     -10.679689     -3.887752      2.788433
  H      -9.430968     -3.196879      4.681604
  H      -9.094010     -1.908104      3.539974
  H      -7.036865     -2.577231      4.598172
  H      -6.946297     -3.009630      2.893933
  H      -3.921582      3.715342      6.376082
  H      -2.238972      3.618739      5.817429
  H      -2.629025      3.282253      7.523934
  H      -3.912987      1.236017      6.837223
  H      -3.605345      1.593525      5.138840
  H      -1.418419      0.990764      7.189665
  H      -1.190297      1.218269      5.444226
  H      -2.709061     -2.719402      5.771213
  H      -0.000842     -3.774031      6.131903
  H      -0.902281     -3.920701      4.598547
  H      -2.750423     -4.032101      7.779229
  H      -2.869484     -5.791651      7.913849
  H      -0.272897     -4.181894      8.325957
  H      -1.296813     -4.750432      9.640161
  H      -0.529166     -6.957031      9.472820
  H       0.840225     -6.208643      8.646168
  H      -1.551493     -7.711559      7.484574
  H       0.154746     -7.952021      7.149987
  H      -0.943829     -6.904746      5.185592
  H       0.289307     -5.855290      5.862976
  N      -4.547059     -2.778499      4.649604
  N      -4.931008     -1.734207      5.157036
  H      -5.395931     -1.871856      6.104674
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.873981631208
  N      -3.056991     -3.818756      2.268462
  C      -2.158614     -4.837798      1.691108
  C      -2.170951     -6.155919      2.451244
  N      -3.502881     -6.391649      3.040756
  C      -4.564360     -6.644678      2.047325
  C      -5.889888     -6.392243      2.733433
  N      -5.811264     -5.170687      3.549434
  Mo     -4.015360     -4.384302      3.899089
  N      -2.941152     -5.316399      5.344657
  C      -3.522010     -6.662584      5.486763
  C      -3.459520     -7.399474      4.135814
  H      -4.568777     -6.594311      5.820072
  H      -2.991201     -7.242943      6.252126
  H      -4.303048     -8.095095      4.039506
  H      -2.536722     -7.988673      4.040756
  H      -6.671817     -6.324066      1.964909
  H      -6.150939     -7.256518      3.367480
  H      -4.423160     -5.934083      1.223342
  H      -4.505988     -7.668470      1.642013
  H      -1.121726     -4.464930      1.692315
  H      -2.420907     -5.022571      0.642016
  H      -1.454384     -6.128522      3.279584
  H      -1.886943     -6.986478      1.781410
  C      -1.813582      3.454067      2.784385
  C      -2.894810      3.442402      1.702825
  C      -4.272918      3.055156      2.220602
  O      -4.280938      1.708852      2.776993
  C      -4.403468      0.704442      1.857096
  O      -4.587581      0.880273      0.663083
  N      -4.321567     -0.508579      2.475843
  C      -4.373400     -1.720718      1.703642
  C      -3.032230     -2.518006      1.493713
  C      -2.923143     -2.767499     -0.057492
  C      -1.494326     -2.715152     -0.611364
  C      -0.883662     -1.313494     -0.399124
  C      -1.386704     -0.657301      0.908306
  C      -1.798650     -1.702335      1.953299
  C      -9.365375     -0.097907     10.632692
  C      -9.534404     -1.160573      9.555837
  C      -8.184283     -1.701734      9.129671
  O      -8.425212     -2.786982      8.192423
  C      -7.396068     -3.144921      7.394619
  O      -6.276988     -2.615926      7.410943
  N      -7.766370     -4.181773      6.595237
  C      -6.850772     -4.895396      5.735167
  C      -7.098797     -4.723454      4.201338
  C      -8.317303     -5.601975      3.818618
  C      -8.974457     -5.204719      2.494243
  C      -9.609892     -3.802310      2.593081
  C      -8.946729     -2.972000      3.701333
  C      -7.446378     -3.251704      3.826198
  C      -2.997880      3.156929      6.515355
  C      -3.198243      1.686463      6.160239
  C      -1.902725      0.908027      6.220227
  O      -2.241612     -0.484963      6.012683
  C      -1.208574     -1.381311      6.009647
  O      -0.020846     -1.105764      6.008090
  N      -1.740972     -2.644131      6.061025
  C      -0.999834     -3.824899      5.692477
  C      -1.725710     -5.093484      6.180304
  C      -2.168225     -4.948880      7.657286
  C      -0.952630     -4.958294      8.587770
  C      -0.212117     -6.313555      8.553269
  C      -0.571294     -7.137667      7.308178
  C      -0.700670     -6.275561      6.050368
  H      -2.053883      4.183699      3.573852
  H      -0.829190      3.724453      2.363711
  H      -1.714347      2.467246      3.260435
  H      -2.621186      2.754752      0.886596
  H      -2.988380      4.441104      1.247023
  H      -5.023562      3.109137      1.423219
  H      -4.580821      3.693254      3.060334
  H      -4.204217     -0.532432      3.485064
  H      -4.729609     -1.394193      0.724960
  H      -5.150519     -2.393564      2.091584
  H      -3.448688     -3.697033     -0.332189
  H      -3.482429     -1.966162     -0.560406
  H      -1.511871     -2.962849     -1.686234
  H      -0.858300     -3.474337     -0.135864
  H       0.216676     -1.387692     -0.391765
  H      -1.146366     -0.666573     -1.253487
  H      -2.251605     -0.015101      0.683519
  H      -0.609577      0.003440      1.324311
  H      -0.956637     -2.392828      2.122188
  H      -2.013171     -1.231846      2.926832
  H      -8.752116      0.745558     10.277253
  H      -8.872396     -0.514013     11.525905
  H     -10.344583      0.298047     10.934916
  H     -10.056692     -0.741061      8.678458
  H     -10.159432     -1.987871      9.931073
  H      -7.619802     -2.110684      9.987478
  H      -7.561763     -0.933022      8.644012
  H      -8.689822     -4.568782      6.772285
  H      -6.906104     -5.971516      5.972634
  H      -5.832913     -4.563780      5.977307
  H      -8.057646     -6.668220      3.848692
  H      -9.064549     -5.468793      4.619250
  H      -9.723968     -5.956764      2.208896
  H      -8.224137     -5.203458      1.688970
  H      -9.507496     -3.285221      1.627021
  H     -10.689483     -3.882378      2.790008
  H      -9.432205     -3.169624      4.669690
  H      -9.091820     -1.898460      3.509386
  H      -7.031561     -2.561901      4.566835
  H      -6.952654     -3.023086      2.869589
  H      -3.942416      3.706410      6.420382
  H      -2.267645      3.638644      5.852539
  H      -2.643742      3.277611      7.546677
  H      -3.924031      1.225013      6.850695
  H      -3.616866      1.597231      5.149750
  H      -1.411708      1.005922      7.198761
  H      -1.192292      1.233964      5.446262
  H      -2.706808     -2.704380      5.755905
  H       0.001679     -3.766746      6.133067
  H      -0.880504     -3.917146      4.594794
  H      -2.746971     -4.023839      7.768676
  H      -2.844683     -5.778735      7.913391
  H      -0.271642     -4.145811      8.289491
  H      -1.274104     -4.717927      9.611071
  H      -0.462564     -6.902179      9.447385
  H       0.875111     -6.147287      8.587963
  H      -1.513347     -7.680384      7.491469
  H       0.188805     -7.913938      7.134899
  H      -0.952777     -6.901767      5.185765
  H       0.287169     -5.845627      5.819365
  N      -4.553728     -2.772017      4.644876
  N      -4.929880     -1.732911      5.162350
  H      -5.427146     -1.886698      6.092587
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.873893862736
  N      -3.071080     -3.813601      2.273259
  C      -2.179120     -4.820710      1.669127
  C      -2.172583     -6.144050      2.424106
  N      -3.498483     -6.392048      3.025634
  C      -4.567391     -6.642300      2.038156
  C      -5.890394     -6.399836      2.739599
  N      -5.811408     -5.183729      3.566816
  Mo     -4.017424     -4.390598      3.902978
  N      -2.933088     -5.331067      5.339574
  C      -3.502708     -6.681462      5.470008
  C      -3.440226     -7.407881      4.112342
  H      -4.548073     -6.622093      5.804314
  H      -2.965712     -7.265249      6.229997
  H      -4.276672     -8.109862      4.013327
  H      -2.510938     -7.988704      4.008395
  H      -6.680441     -6.324334      1.975333
  H      -6.143560     -7.274059      3.369555
  H      -4.438125     -5.922358      1.216859
  H      -4.504655     -7.664093      1.623745
  H      -1.144088     -4.442499      1.653160
  H      -2.462982     -4.993977      0.617785
  H      -1.449539     -6.111281      3.247591
  H      -1.886026     -6.971115      1.749279
  C      -1.858453      3.421382      2.825457
  C      -2.950305      3.428361      1.765617
  C      -4.325629      3.045065      2.291334
  O      -4.347455      1.699978      2.843007
  C      -4.481376      0.711164      1.921051
  O      -4.645240      0.896128      0.712712
  N      -4.367692     -0.510837      2.517581
  C      -4.386749     -1.720727      1.732694
  C      -3.038220     -2.512001      1.519100
  C      -2.927314     -2.756841     -0.024842
  C      -1.502602     -2.721740     -0.577369
  C      -0.882579     -1.330629     -0.359420
  C      -1.378154     -0.673675      0.947241
  C      -1.799908     -1.714581      1.984075
  C      -9.414494      0.091580     10.489752
  C      -9.557036     -1.013984      9.427792
  C      -8.215157     -1.609944      9.057435
  O      -8.444016     -2.739808      8.148562
  C      -7.405040     -3.125076      7.377436
  O      -6.301901     -2.559156      7.368115
  N      -7.764931     -4.186193      6.606523
  C      -6.849445     -4.899280      5.748714
  C      -7.099655     -4.742473      4.214974
  C      -8.310437     -5.633067      3.840193
  C      -8.975975     -5.248241      2.516594
  C      -9.620241     -3.850618      2.610685
  C      -8.955617     -3.006848      3.709209
  C      -7.453676     -3.278152      3.827028
  C      -2.974393      3.120252      6.588975
  C      -3.175001      1.654293      6.212577
  C      -1.869357      0.881074      6.260500
  O      -2.213568     -0.510108      6.045327
  C      -1.196910     -1.397036      6.014980
  O      -0.005702     -1.111792      6.033077
  N      -1.731003     -2.658837      6.045983
  C      -0.988966     -3.836276      5.677141
  C      -1.704982     -5.112145      6.159913
  C      -2.122858     -4.976645      7.642566
  C      -0.893775     -4.969022      8.540410
  C      -0.126954     -6.309028      8.481245
  C      -0.502794     -7.141855      7.252435
  C      -0.676013     -6.286432      6.001989
  H      -2.075313      4.139600      3.621883
  H      -0.892334      3.693241      2.392402
  H      -1.760271      2.427486      3.286398
  H      -2.694599      2.748808      0.943043
  H      -3.036196      4.434356      1.318776
  H      -5.081985      3.110925      1.493176
  H      -4.625551      3.678345      3.138716
  H      -4.264791     -0.522671      3.539831
  H      -4.743017     -1.404259      0.743959
  H      -5.151223     -2.404722      2.116293
  H      -3.461005     -3.674583     -0.301597
  H      -3.476939     -1.944409     -0.521202
  H      -1.525646     -2.964471     -1.646698
  H      -0.873308     -3.490945     -0.106167
  H       0.215385     -1.417581     -0.352821
  H      -1.138704     -0.678106     -1.207950
  H      -2.237391     -0.020695      0.725437
  H      -0.598615     -0.025360      1.366767
  H      -0.966142     -2.417839      2.152286
  H      -2.007057     -1.248115      2.952908
  H      -8.768530      0.904720     10.134287
  H      -8.978164     -0.308246     11.418161
  H     -10.384070      0.536455     10.744863
  H     -10.029794     -0.606968      8.520648
  H     -10.208744     -1.816220      9.801113
  H      -7.687395     -1.993325      9.949557
  H      -7.571525     -0.870952      8.560342
  H      -8.685678     -4.573541      6.785988
  H      -6.899215     -5.974527      5.991816
  H      -5.833252     -4.562717      5.982843
  H      -8.041352     -6.696629      3.873124
  H      -9.055939     -5.503328      4.642581
  H      -9.721732     -6.007060      2.239521
  H      -8.230367     -5.246964      1.707796
  H      -9.527745     -3.339951      1.640755
  H     -10.697623     -3.937045      2.814644
  H      -9.434977     -3.197438      4.681470
  H      -9.106985     -1.936294      3.508681
  H      -7.033032     -2.578614      4.555699
  H      -6.970021     -3.059929      2.863907
  H      -3.917771      3.677346      6.481339
  H      -2.219531      3.602214      5.936056
  H      -2.637738      3.228946      7.635749
  H      -3.898526      1.176747      6.900915
  H      -3.601885      1.572909      5.196544
  H      -1.366999      0.977773      7.238992
  H      -1.164076      1.215384      5.477548
  H      -2.702814     -2.712122      5.749166
  H       0.009011     -3.776824      6.113177
  H      -0.865488     -3.927570      4.583675
  H      -2.710166     -4.058469      7.769435
  H      -2.778532     -5.813012      7.910594
  H      -0.241705     -4.148826      8.231057
  H      -1.197865     -4.735395      9.567720
  H      -0.335994     -6.898127      9.379787
  H       0.952126     -6.123645      8.479933
  H      -1.428240     -7.694030      7.460451
  H       0.262716     -7.908250      7.059363
  H      -0.943647     -6.919139      5.146999
  H       0.296912     -5.850489      5.741783
  N      -4.552856     -2.785477      4.661422
  N      -4.907327     -1.765709      5.199731
  H      -5.421336     -1.946645      6.111227
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.876238777925
  N      -3.071859     -3.826506      2.266115
  C      -2.195035     -4.842716      1.656132
  C      -2.182170     -6.157646      2.421543
  N      -3.503379     -6.402152      3.031960
  C      -4.578704     -6.658925      2.054373
  C      -5.895697     -6.409661      2.758923
  N      -5.808624     -5.191796      3.581585
  Mo     -4.014948     -4.393106      3.900009
  N      -2.934300     -5.324666      5.337813
  C      -3.505976     -6.676221      5.475858
  C      -3.439591     -7.410811      4.123930
  H      -4.552648     -6.613757      5.806602
  H      -2.973086     -7.256772      6.240062
  H      -4.272029     -8.118444      4.029796
  H      -2.508667     -7.986445      4.023453
  H      -6.686785     -6.335340      1.999348
  H      -6.149483     -7.279439      3.391345
  H      -4.452743     -5.947536      1.227674
  H      -4.521387     -7.683691      1.648698
  H      -1.158974     -4.469977      1.622454
  H      -2.495374     -5.023031      0.611765
  H      -1.455577     -6.114355      3.241245
  H      -1.896733     -6.989980      1.753743
  C      -1.895799      3.458223      2.785073
  C      -2.997052      3.444126      1.732772
  C      -4.360585      3.048911      2.268346
  O      -4.358387      1.703795      2.822120
  C      -4.479950      0.705053      1.906347
  O      -4.653267      0.879568      0.699641
  N      -4.351212     -0.513348      2.510306
  C      -4.375327     -1.725506      1.728888
  C      -3.024017     -2.517364      1.519712
  C      -2.895862     -2.741805     -0.030633
  C      -1.460711     -2.709476     -0.568129
  C      -0.832269     -1.323333     -0.327017
  C      -1.342707     -0.676314      0.981111
  C      -1.785446     -1.725446      2.007773
  C      -9.403974      0.010905     10.545671
  C      -9.571171     -1.066997      9.477272
  C      -8.223253     -1.618926      9.058759
  O      -8.461567     -2.719013      8.138818
  C      -7.423051     -3.098175      7.369893
  O      -6.312759     -2.549352      7.379865
  N      -7.774988     -4.157899      6.603872
  C      -6.857935     -4.876098      5.750844
  C      -7.099779     -4.730157      4.214368
  C      -8.319984     -5.611904      3.845755
  C      -8.988463     -5.228001      2.523004
  C      -9.617821     -3.822181      2.610163
  C      -8.935796     -2.975269      3.695152
  C      -7.436092     -3.265924      3.806429
  C      -2.960755      3.149365      6.538264
  C      -3.159798      1.675509      6.184847
  C      -1.856331      0.895310      6.232486
  O      -2.201846     -0.497691      6.036452
  C      -1.181493     -1.396974      6.019702
  O       0.011689     -1.124034      6.049511
  N      -1.724256     -2.656748      6.033523
  C      -0.979614     -3.836073      5.680184
  C      -1.703815     -5.111747      6.158310
  C      -2.131653     -4.990262      7.644877
  C      -0.908427     -4.998450      8.569455
  C      -0.140920     -6.340212      8.497167
  C      -0.514872     -7.159450      7.249680
  C      -0.679723     -6.290335      5.997912
  H      -2.120845      4.180231      3.584530
  H      -0.936168      3.741156      2.346997
  H      -1.776312      2.466251      3.243476
  H      -2.736570      2.759878      0.909694
  H      -3.103670      4.447683      1.286083
  H      -5.123945      3.103339      1.479566
  H      -4.659509      3.685126      3.115064
  H      -4.255428     -0.523719      3.525738
  H      -4.731779     -1.407633      0.737566
  H      -5.142405     -2.410307      2.116297
  H      -3.439105     -3.650099     -0.328367
  H      -3.430434     -1.914619     -0.522434
  H      -1.472839     -2.938131     -1.644458
  H      -0.840867     -3.488370     -0.098803
  H       0.267072     -1.415798     -0.306197
  H      -1.073592     -0.660357     -1.174738
  H      -2.197402     -0.018150      0.752803
  H      -0.563302     -0.034185      1.416707
  H      -0.955738     -2.432189      2.185687
  H      -2.007464     -1.264951      2.979419
  H      -8.780954      0.846195     10.178823
  H      -8.921076     -0.392259     11.450726
  H     -10.381808      0.417884     10.838202
  H     -10.083406     -0.656441      8.593463
  H     -10.203159     -1.886883      9.859925
  H      -7.663846     -2.010147      9.920553
  H      -7.600016     -0.863054      8.559263
  H      -8.698451     -4.539774      6.776667
  H      -6.911470     -5.949503      5.999304
  H      -5.839488     -4.542079      5.984581
  H      -8.059698     -6.677769      3.883275
  H      -9.062793     -5.472746      4.649520
  H      -9.744475     -5.980689      2.256179
  H      -8.247552     -5.240862      1.709377
  H      -9.527818     -3.320445      1.634905
  H     -10.694824     -3.895830      2.823739
  H      -9.412670     -3.148743      4.672286
  H      -9.074338     -1.904817      3.482750
  H      -6.998857     -2.560226      4.519697
  H      -6.957189     -3.069846      2.834994
  H      -3.899615      3.706145      6.439600
  H      -2.228555      3.625610      5.872650
  H      -2.607042      3.267637      7.570593
  H      -3.867253      1.206362      6.884071
  H      -3.598370      1.584191      5.177724
  H      -1.344675      1.001606      7.205379
  H      -1.161345      1.214691      5.440418
  H      -2.691948     -2.702494      5.731727
  H       0.016439     -3.777058      6.135719
  H      -0.837510     -3.932017      4.585814
  H      -2.716416     -4.070276      7.773648
  H      -2.799895     -5.831071      7.898134
  H      -0.244746     -4.162545      8.287409
  H      -1.228147     -4.789928      9.603261
  H      -0.353513     -6.947475      9.391780
  H       0.943381     -6.149070      8.504978
  H      -1.448048     -7.715335      7.444721
  H       0.250747     -7.926117      7.056463
  H      -0.954506     -6.919195      5.138546
  H       0.299981     -5.856325      5.738194
  N      -4.546004     -2.784030      4.650016
  N      -4.900224     -1.755456      5.182066
  H      -5.462596     -1.920950      6.076463
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.875848186236
  N      -3.077770     -3.849954      2.242167
  C      -2.211962     -4.877959      1.631316
  C      -2.189181     -6.184010      2.406692
  N      -3.502973     -6.429679      3.029370
  C      -4.587471     -6.692957      2.065934
  C      -5.896748     -6.443957      2.781385
  N      -5.807594     -5.224342      3.598964
  Mo     -4.008016     -4.417335      3.890986
  N      -2.918846     -5.339503      5.331647
  C      -3.488691     -6.693264      5.476200
  C      -3.426664     -7.432105      4.126617
  H      -4.536174     -6.631062      5.811114
  H      -2.952091     -7.269292      6.240114
  H      -4.257899     -8.144785      4.040994
  H      -2.494429     -8.003155      4.023063
  H      -6.692195     -6.376247      2.030507
  H      -6.141494     -7.309187      3.420126
  H      -4.470329     -5.988344      1.233903
  H      -4.534511     -7.719235      1.667209
  H      -1.175150     -4.509769      1.583210
  H      -2.522191     -5.069846      0.598129
  H      -1.457511     -6.130597      3.221184
  H      -1.903874     -7.019905      1.744411
  C      -1.902064      3.455654      2.881419
  C      -2.994909      3.459510      1.809184
  C      -4.362464      3.025141      2.328666
  O      -4.340052      1.664669      2.845014
  C      -4.417735      0.670242      1.902328
  O      -4.602817      0.859565      0.715728
  N      -4.321593     -0.545974      2.510023
  C      -4.382350     -1.748991      1.730125
  C      -3.040506     -2.529226      1.500785
  C      -2.922191     -2.719908     -0.056677
  C      -1.496897     -2.654733     -0.606175
  C      -0.886560     -1.262672     -0.332972
  C      -1.392709     -0.649031      0.992189
  C      -1.815481     -1.725538      1.995132
  C      -9.473036      0.126800     10.440862
  C      -9.617417     -0.977804      9.392631
  C      -8.262087     -1.534147      9.005744
  O      -8.484176     -2.664816      8.108470
  C      -7.436799     -3.068801      7.356858
  O      -6.320309     -2.529336      7.377818
  N      -7.775896     -4.152368      6.605132
  C      -6.852828     -4.883208      5.764235
  C      -7.098792     -4.755161      4.227628
  C      -8.321503     -5.641274      3.871929
  C      -8.998956     -5.269541      2.550184
  C      -9.628066     -3.862927      2.628320
  C      -8.937645     -3.004372      3.698058
  C      -7.437674     -3.296322      3.800648
  C      -2.891282      3.113321      6.604176
  C      -3.118566      1.669608      6.207552
  C      -1.834783      0.877490      6.243768
  O      -2.194101     -0.504980      6.034837
  C      -1.167777     -1.414385      6.021639
  O       0.021956     -1.154748      6.054688
  N      -1.713956     -2.672659      6.015180
  C      -0.961880     -3.851610      5.665913
  C      -1.683045     -5.123858      6.142657
  C      -2.103067     -4.992346      7.627253
  C      -0.876164     -4.975542      8.536418
  C      -0.087336     -6.300844      8.467259
  C      -0.467604     -7.140850      7.244122
  C      -0.656923     -6.299329      5.984057
  H      -2.146822      4.154854      3.702708
  H      -0.918815      3.762633      2.463172
  H      -1.784726      2.456194      3.317700
  H      -2.719184      2.804063      0.965811
  H      -3.107813      4.469235      1.394979
  H      -5.124151      3.085508      1.548610
  H      -4.667998      3.633879      3.188015
  H      -4.246555     -0.583932      3.521120
  H      -4.758478     -1.416346      0.764755
  H      -5.142535     -2.440107      2.122644
  H      -3.460515     -3.628438     -0.377942
  H      -3.463309     -1.887858     -0.518226
  H      -1.512865     -2.859245     -1.690314
  H      -0.866399     -3.432949     -0.168056
  H       0.206065     -1.339359     -0.324750
  H      -1.142125     -0.586618     -1.157540
  H      -2.248439      0.001460      0.788192
  H      -0.618756     -0.005508      1.437305
  H      -0.982407     -2.422523      2.154215
  H      -2.043436     -1.281644      2.979532
  H      -8.853373      0.957833     10.072611
  H      -9.006672     -0.259705     11.360130
  H     -10.455827      0.537651     10.706032
  H     -10.122135     -0.588737      8.489325
  H     -10.244489     -1.796218      9.785470
  H      -7.707363     -1.903988      9.887284
  H      -7.639851     -0.783561      8.493437
  H      -8.706134     -4.529003      6.769921
  H      -6.900047     -5.953420      6.028362
  H      -5.833531     -4.543304      5.990434
  H      -8.059679     -6.706472      3.916981
  H      -9.060612     -5.496243      4.678323
  H      -9.757230     -6.024042      2.295963
  H      -8.263621     -5.290712      1.731178
  H      -9.547496     -3.371263      1.646951
  H     -10.702901     -3.934955      2.852415
  H      -9.408298     -3.165404      4.680290
  H      -9.076576     -1.936202      3.473534
  H      -6.992055     -2.580057      4.496881
  H      -6.969607     -3.117151      2.820171
  H      -3.825636      3.678893      6.509361
  H      -2.133143      3.594208      5.958864
  H      -2.554171      3.198571      7.646237
  H      -3.857986      1.197697      6.887859
  H      -3.535046      1.618726      5.195622
  H      -1.333018      0.962843      7.219016
  H      -1.123229      1.194033      5.459783
  H      -2.678949     -2.716264      5.711203
  H       0.030610     -3.786154      6.133800
  H      -0.804763     -3.950881      4.571390
  H      -2.698974     -4.080237      7.752104
  H      -2.755413     -5.835522      7.893287
  H      -0.229119     -4.138164      8.242476
  H      -1.192168     -4.761982      9.566124
  H      -0.272483     -6.894881      9.370157
  H       0.991559     -6.094531      8.449608
  H      -1.391891     -7.697784      7.460648
  H       0.302328     -7.902739      7.053393
  H      -0.938641     -6.943693      5.145917
  H       0.314698     -5.868992      5.699614
  N      -4.535416     -2.806044      4.641135
  N      -4.892584     -1.761317      5.172689
  H      -5.486866     -1.914997      6.059247
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.878056675718
  N      -3.095934     -3.838239      2.241752
  C      -2.241714     -4.860877      1.607428
  C      -2.201419     -6.168173      2.380709
  N      -3.507529     -6.422076      3.018198
  C      -4.602742     -6.686398      2.065237
  C      -5.906866     -6.443296      2.797864
  N      -5.813046     -5.225584      3.619261
  Mo     -4.012785     -4.413059      3.893658
  N      -2.914832     -5.339547      5.327391
  C      -3.476649     -6.696919      5.464315
  C      -3.414670     -7.428876      4.110412
  H      -4.523710     -6.641080      5.800793
  H      -2.934480     -7.274306      6.224764
  H      -4.238493     -8.149261      4.025033
  H      -2.475903     -7.990345      3.998647
  H      -6.714085     -6.373750      2.054352
  H      -6.141648     -7.312468      3.438181
  H      -4.498679     -5.978227      1.232457
  H      -4.548921     -7.712246      1.662619
  H      -1.206487     -4.491220      1.538913
  H      -2.574978     -5.047101      0.576645
  H      -1.461681     -6.108857      3.188209
  H      -1.916705     -7.002407      1.715008
  C      -1.893663      3.400152      2.853378
  C      -2.990270      3.421201      1.787910
  C      -4.359828      3.031913      2.320645
  O      -4.364505      1.679837      2.863058
  C      -4.445963      0.686816      1.928823
  O      -4.608060      0.874970      0.729088
  N      -4.342149     -0.531151      2.535383
  C      -4.394403     -1.733949      1.751037
  C      -3.047734     -2.512078      1.518614
  C      -2.915328     -2.687010     -0.038512
  C      -1.476438     -2.652658     -0.568336
  C      -0.831849     -1.278474     -0.280218
  C      -1.353343     -0.659152      1.037506
  C      -1.815489     -1.728869      2.035487
  C      -9.516068      0.149735     10.404879
  C      -9.647736     -0.949522      9.356173
  C      -8.286754     -1.494153      8.972540
  O      -8.501350     -2.632497      8.084961
  C      -7.451059     -3.036867      7.344774
  O      -6.342758     -2.476888      7.351983
  N      -7.780673     -4.136602      6.616066
  C      -6.856197     -4.867856      5.779694
  C      -7.104530     -4.755769      4.243111
  C      -8.323326     -5.650124      3.897447
  C      -9.011904     -5.287028      2.579526
  C      -9.646657     -3.884091      2.657306
  C      -8.947163     -3.014862      3.713241
  C      -7.446507     -3.304047      3.801136
  C      -2.943828      3.138840      6.602597
  C      -3.126677      1.656326      6.238557
  C      -1.822504      0.880772      6.260290
  O      -2.171621     -0.512211      6.060766
  C      -1.152041     -1.419256      6.034511
  O       0.041939     -1.156919      6.085665
  N      -1.699509     -2.676028      6.003389
  C      -0.948991     -3.853099      5.654622
  C      -1.667392     -5.129778      6.125417
  C      -2.072734     -5.008759      7.614203
  C      -0.838261     -5.000911      8.516874
  C      -0.040966     -6.323187      8.423310
  C      -0.436158     -7.156393      7.198067
  C      -0.643375     -6.303950      5.944593
  H      -2.111331      4.123221      3.650972
  H      -0.917510      3.661495      2.419258
  H      -1.795649      2.407426      3.323311
  H      -2.733332      2.747707      0.957770
  H      -3.085068      4.430781      1.351226
  H      -5.122551      3.104503      1.535275
  H      -4.652307      3.657786      3.172457
  H      -4.278947     -0.566682      3.545302
  H      -4.774477     -1.407047      0.783837
  H      -5.145059     -2.432099      2.142647
  H      -3.472930     -3.576402     -0.373859
  H      -3.431963     -1.833363     -0.500272
  H      -1.484189     -2.846254     -1.654381
  H      -0.868011     -3.452759     -0.122769
  H       0.267000     -1.384107     -0.244878
  H      -1.052278     -0.588843     -1.115585
  H      -2.198395      0.012033      0.815400
  H      -0.571158     -0.035220      1.498537
  H      -0.992717     -2.441125      2.212111
  H      -2.053746     -1.285861      3.016345
  H      -8.900078      0.982171     10.043186
  H      -9.050132     -0.235706     11.322671
  H     -10.502805      0.554668     10.665004
  H     -10.153687     -0.561062      8.456319
  H     -10.268802     -1.770765      9.741783
  H      -7.723966     -1.851785      9.854949
  H      -7.674563     -0.740518      8.454295
  H      -8.709697     -4.515966      6.781949
  H      -6.898243     -5.936216      6.051824
  H      -5.838535     -4.523680      5.998594
  H      -8.054699     -6.713083      3.943137
  H      -9.058106     -5.508061      4.707580
  H      -9.768710     -6.045989      2.334676
  H      -8.283599     -5.308489      1.755196
  H      -9.580830     -3.398456      1.672706
  H     -10.717576     -3.960795      2.894596
  H      -9.407413     -3.167919      4.700799
  H      -9.089823     -1.949288      3.481259
  H      -6.989117     -2.578001      4.479410
  H      -6.993516     -3.140793      2.811891
  H      -3.897695      3.681931      6.516437
  H      -2.231282      3.631451      5.938538
  H      -2.577463      3.264219      7.630968
  H      -3.826028      1.177743      6.937011
  H      -3.572056      1.566288      5.236793
  H      -1.298101      0.984602      7.220514
  H      -1.137815      1.206145      5.463342
  H      -2.668935     -2.711657      5.707638
  H       0.037756     -3.789492      6.121341
  H      -0.784390     -3.950887      4.564207
  H      -2.665103     -4.094410      7.748199
  H      -2.725530     -5.852469      7.880027
  H      -0.198589     -4.153331      8.233123
  H      -1.148592     -4.805701      9.552272
  H      -0.204643     -6.928097      9.324801
  H       1.036155     -6.107893      8.389199
  H      -1.357118     -7.717829      7.420567
  H       0.333118     -7.916177      6.993027
  H      -0.938617     -6.946046      5.105218
  H       0.324002     -5.869595      5.648013
  N      -4.532021     -2.810134      4.660128
  N      -4.870906     -1.781665      5.213989
  H      -5.478718     -1.957219      6.083917
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.877352819471
  N      -3.087662     -3.840387      2.249987
  C      -2.237364     -4.857625      1.606013
  C      -2.194299     -6.165737      2.382213
  N      -3.500920     -6.422909      3.021702
  C      -4.596862     -6.690879      2.071057
  C      -5.900275     -6.449114      2.802797
  N      -5.807699     -5.227405      3.620740
  Mo     -4.011407     -4.410102      3.894398
  N      -2.925960     -5.337419      5.331960
  C      -3.481821     -6.698526      5.466341
  C      -3.407019     -7.429993      4.113384
  H      -4.529629     -6.645967      5.793522
  H      -2.943376     -7.274354      6.230491
  H      -4.223903     -8.155295      4.023338
  H      -2.464976     -7.985242      4.005688
  H      -6.706251     -6.382477      2.058910
  H      -6.134974     -7.319176      3.444480
  H      -4.495322     -5.982836      1.237545
  H      -4.541553     -7.717982      1.669909
  H      -1.202565     -4.486483      1.532713
  H      -2.578304     -5.039077      0.572396
  H      -1.455293     -6.100153      3.189917
  H      -1.905756     -7.001406      1.719625
  C      -1.989307      3.439615      2.826348
  C      -3.111474      3.448814      1.802531
  C      -4.465237      3.030446      2.353260
  O      -4.450471      1.678331      2.886366
  C      -4.546468      0.691669      1.957484
  O      -4.710249      0.877601      0.747021
  N      -4.387962     -0.532471      2.544702
  C      -4.391732     -1.746528      1.756507
  C      -3.029080     -2.520653      1.533622
  C      -2.888604     -2.702647     -0.015069
  C      -1.454835     -2.669871     -0.545426
  C      -0.822181     -1.299140     -0.260389
  C      -1.339912     -0.679178      1.054975
  C      -1.796729     -1.745097      2.048838
  C      -9.501184      0.149881     10.411394
  C      -9.653690     -0.953803      9.359437
  C      -8.301688     -1.507387      8.957340
  O      -8.522158     -2.624340      8.057936
  C      -7.468600     -3.028523      7.328750
  O      -6.361394     -2.469907      7.342394
  N      -7.791637     -4.121508      6.605597
  C      -6.865402     -4.849154      5.770146
  C      -7.103507     -4.748832      4.230149
  C      -8.322657     -5.641989      3.884494
  C      -9.003010     -5.284958      2.560465
  C      -9.633481     -3.878686      2.625351
  C      -8.933154     -3.002413      3.676246
  C      -7.433821     -3.300726      3.770097
  C      -2.791120      3.121961      6.616905
  C      -3.033913      1.682453      6.218083
  C      -1.750080      0.874618      6.242937
  O      -2.130084     -0.503685      6.045990
  C      -1.135204     -1.421678      6.014805
  O       0.059068     -1.173777      6.065212
  N      -1.699818     -2.669651      5.980835
  C      -0.954498     -3.850604      5.650018
  C      -1.675678     -5.126075      6.127977
  C      -2.090269     -5.010698      7.620302
  C      -0.861687     -5.010629      8.545831
  C      -0.059339     -6.332125      8.448081
  C      -0.448170     -7.159487      7.207087
  C      -0.648879     -6.297117      5.949879
  H      -2.192842      4.137010      3.649834
  H      -1.043759      3.738110      2.374491
  H      -1.860615      2.435790      3.249723
  H      -2.865558      2.790408      0.955725
  H      -3.229352      4.464526      1.389819
  H      -5.245162      3.095605      1.576106
  H      -4.755519      3.649979      3.219307
  H      -4.330346     -0.544568      3.573480
  H      -4.768155     -1.442835      0.760991
  H      -5.128683     -2.453118      2.156590
  H      -3.438611     -3.590233     -0.346861
  H      -3.409580     -1.851473     -0.475763
  H      -1.464459     -2.867209     -1.623774
  H      -0.841580     -3.466755     -0.101649
  H       0.272573     -1.402913     -0.231195
  H      -1.047720     -0.614411     -1.088543
  H      -2.185292     -0.008829      0.837697
  H      -0.564438     -0.055172      1.510896
  H      -0.976352     -2.463370      2.221108
  H      -2.027306     -1.305090      3.023178
  H      -8.876543      0.982367     10.030653
  H      -9.026992     -0.230442     11.333269
  H     -10.483392      0.558520     10.686638
  H     -10.159157     -0.563921      8.463140
  H     -10.284281     -1.771204      9.755556
  H      -7.748898     -1.877811      9.823236
  H      -7.681621     -0.763544      8.449704
  H      -8.719737     -4.497918      6.764728
  H      -6.906272     -5.916503      6.044704
  H      -5.848879     -4.500982      5.990217
  H      -8.056630     -6.705984      3.938078
  H      -9.061596     -5.493478      4.690269
  H      -9.761998     -6.042499      2.317709
  H      -8.270340     -5.315772      1.739676
  H      -9.563921     -3.401182      1.636204
  H     -10.706147     -3.950020      2.861092
  H      -9.398521     -3.143365      4.663956
  H      -9.069028     -1.938436      3.433025
  H      -6.968030     -2.569362      4.437863
  H      -6.980124     -3.154359      2.777802
  H      -3.711637      3.704261      6.522179
  H      -2.023195      3.595434      5.967640
  H      -2.454199      3.193849      7.660891
  H      -3.765486      1.207609      6.906540
  H      -3.468913      1.638918      5.201447
  H      -1.220784      0.960737      7.207909
  H      -1.061492      1.182660      5.437416
  H      -2.671116     -2.697728      5.684873
  H       0.032133     -3.787960      6.122630
  H      -0.782799     -3.953731      4.561911
  H      -2.680523     -4.094137      7.751104
  H      -2.754150     -5.857009      7.876774
  H      -0.216010     -4.150215      8.283472
  H      -1.187055     -4.833999      9.584769
  H      -0.226477     -6.950493      9.349318
  H       1.022338     -6.107140      8.423964
  H      -1.373119     -7.728982      7.419106
  H       0.324963     -7.915549      7.003024
  H      -0.942012     -6.939573      5.103320
  H       0.322195     -5.855974      5.658597
  N      -4.522543     -2.800961      4.655244
  N      -4.835408     -1.779049      5.213328
  H      -5.466221     -1.944682      6.067428
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.879476410467
  N      -3.099434     -3.863424      2.243524
  C      -2.266710     -4.886060      1.585542
  C      -2.216683     -6.193650      2.357483
  N      -3.513182     -6.450593      3.011666
  C      -4.622767     -6.714304      2.075780
  C      -5.915966     -6.468771      2.823352
  N      -5.810071     -5.250494      3.643399
  Mo     -4.009374     -4.439746      3.892260
  N      -2.910661     -5.363716      5.321893
  C      -3.468049     -6.723626      5.458168
  C      -3.403183     -7.454810      4.103743
  H      -4.515118     -6.667900      5.791808
  H      -2.925824     -7.300451      6.218651
  H      -4.219473     -8.184171      4.022858
  H      -2.459231     -8.005777      3.987746
  H      -6.731031     -6.399466      2.088819
  H      -6.144344     -7.336396      3.467611
  H      -4.529424     -6.007932      1.240427
  H      -4.578635     -7.741063      1.673471
  H      -1.230854     -4.522422      1.498568
  H      -2.623506     -5.065926      0.558107
  H      -1.468808     -6.131052      3.158060
  H      -1.934681     -7.027287      1.689296
  C      -2.033558      3.463107      2.856366
  C      -3.160408      3.457856      1.828282
  C      -4.504231      3.010890      2.380397
  O      -4.459336      1.653157      2.897068
  C      -4.537158      0.664519      1.961899
  O      -4.716520      0.851366      0.763650
  N      -4.374674     -0.555981      2.550310
  C      -4.394744     -1.764359      1.763661
  C      -3.032281     -2.527789      1.545847
  C      -2.868780     -2.677454     -0.012901
  C      -1.421808     -2.629639     -0.523322
  C      -0.786883     -1.258877     -0.200217
  C      -1.329521     -0.661683      1.121071
  C      -1.806583     -1.749033      2.096349
  C      -9.560572      0.248607     10.312359
  C      -9.693472     -0.895637      9.290126
  C      -8.335500     -1.451215      8.913788
  O      -8.542146     -2.610930      8.047861
  C      -7.479788     -3.035552      7.337295
  O      -6.376071     -2.472270      7.352889
  N      -7.790624     -4.138972      6.623749
  C      -6.862073     -4.868997      5.790638
  C      -7.099888     -4.761015      4.252948
  C      -8.330360     -5.639491      3.904673
  C      -9.015342     -5.262878      2.588301
  C      -9.631098     -3.850385      2.668779
  C      -8.911076     -2.988367      3.717299
  C      -7.414736     -3.307586      3.796178
  C      -2.791672      3.128843      6.591936
  C      -3.019888      1.664645      6.222223
  C      -1.733236      0.854195      6.245644
  O      -2.115162     -0.527323      6.049598
  C      -1.119340     -1.450038      6.025924
  O       0.080110     -1.207084      6.107923
  N      -1.687350     -2.698693      5.967550
  C      -0.938516     -3.879673      5.637099
  C      -1.657234     -5.155207      6.107945
  C      -2.053682     -5.036029      7.600509
  C      -0.816662     -5.015602      8.498291
  C       0.007041     -6.320794      8.387607
  C      -0.398063     -7.167137      7.176722
  C      -0.631940     -6.327616      5.920487
  H      -2.253473      4.154645      3.691005
  H      -1.082925      3.782512      2.409214
  H      -1.886909      2.459141      3.271121
  H      -2.903820      2.807671      0.972569
  H      -3.299534      4.473458      1.427731
  H      -5.289737      3.066656      1.614149
  H      -4.796406      3.620864      3.251932
  H      -4.322494     -0.576534      3.569073
  H      -4.774384     -1.452295      0.777149
  H      -5.135494     -2.471674      2.165337
  H      -3.421677     -3.560211     -0.372682
  H      -3.378920     -1.814628     -0.467387
  H      -1.415288     -2.803703     -1.613172
  H      -0.815218     -3.435699     -0.085121
  H       0.310555     -1.361405     -0.150098
  H      -0.995415     -0.558146     -1.026497
  H      -2.172937      0.009610      0.897062
  H      -0.556669     -0.041080      1.603602
  H      -0.986356     -2.464937      2.275338
  H      -2.060183     -1.323878      3.080378
  H      -8.944250      1.077056      9.915896
  H      -9.093715     -0.103926     11.251058
  H     -10.545856      0.661454     10.564965
  H     -10.198537     -0.536663      8.374613
  H     -10.313478     -1.711087      9.707048
  H      -7.775579     -1.786521      9.802438
  H      -7.725677     -0.709749      8.377741
  H      -8.722074     -4.505615      6.773049
  H      -6.904219     -5.936084      6.064382
  H      -5.844451     -4.521194      6.009383
  H      -8.074171     -6.705963      3.947053
  H      -9.063759     -5.492015      4.715573
  H      -9.784481     -6.010336      2.343567
  H      -8.287539     -5.294316      1.762820
  H      -9.567516     -3.366646      1.682239
  H     -10.702029     -3.913601      2.915586
  H      -9.370491     -3.129011      4.707852
  H      -9.034896     -1.921178      3.479760
  H      -6.930269     -2.581753      4.457344
  H      -6.970310     -3.168320      2.798064
  H      -3.722426      3.704224      6.502655
  H      -2.053828      3.598824      5.927390
  H      -2.431045      3.229361      7.626333
  H      -3.728887      1.199862      6.923481
  H      -3.469991      1.596326      5.218138
  H      -1.204643      0.944516      7.213772
  H      -1.039588      1.158562      5.442382
  H      -2.655556     -2.726681      5.672722
  H       0.044001     -3.813222      6.122865
  H      -0.757335     -3.977732      4.548980
  H      -2.651018     -4.124767      7.735103
  H      -2.699407     -5.883035      7.871705
  H      -0.195866     -4.152223      8.224041
  H      -1.128801     -4.839290      9.537153
  H      -0.119338     -6.924996      9.294019
  H       1.076767     -6.081893      8.324854
  H      -1.309043     -7.735566      7.417350
  H       0.376300     -7.920140      6.965349
  H      -0.936544     -6.980279      5.092512
  H       0.327745     -5.890909      5.604170
  N      -4.520782     -2.839761      4.656408
  N      -4.843286     -1.803985      5.194307
  H      -5.493872     -1.949588      6.041351
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.877236781691
  N      -3.101672     -3.859782      2.225003
  C      -2.273055     -4.892207      1.569311
  C      -2.213313     -6.190855      2.351663
  N      -3.506374     -6.450315      3.012334
  C      -4.618349     -6.723476      2.083852
  C      -5.909321     -6.483654      2.834610
  N      -5.812823     -5.257134      3.645540
  Mo     -4.008128     -4.436594      3.885976
  N      -2.912357     -5.358970      5.325784
  C      -3.460556     -6.725274      5.459302
  C      -3.389254     -7.454109      4.105580
  H      -4.510267     -6.677144      5.790234
  H      -2.915241     -7.297001      6.221311
  H      -4.200432     -8.189640      4.023375
  H      -2.442358     -7.997949      3.989118
  H      -6.724364     -6.426511      2.103584
  H      -6.128404     -7.348345      3.485282
  H      -4.533214     -6.020589      1.246430
  H      -4.568962     -7.751043      1.686402
  H      -1.238162     -4.529652      1.470736
  H      -2.635199     -5.085093      0.553532
  H      -1.463536     -6.115600      3.148491
  H      -1.929427     -7.028528      1.690762
  C      -1.946087      3.370492      2.889657
  C      -3.054344      3.413113      1.830587
  C      -4.413439      3.007282      2.377467
  O      -4.398809      1.645847      2.904143
  C      -4.462021      0.659990      1.965751
  O      -4.613946      0.854815      0.768799
  N      -4.333644     -0.561157      2.564468
  C      -4.399797     -1.754449      1.777509
  C      -3.053556     -2.518759      1.525747
  C      -2.927532     -2.649672     -0.025425
  C      -1.502834     -2.610616     -0.561863
  C      -0.855618     -1.252041     -0.233405
  C      -1.364258     -0.667313      1.094723
  C      -1.825404     -1.758238      2.053489
  C      -9.586017      0.194397     10.322863
  C      -9.710297     -0.891288      9.285227
  C      -8.338358     -1.396400      8.884799
  O      -8.544900     -2.548266      8.018501
  C      -7.494283     -2.954064      7.285784
  O      -6.395031     -2.362844      7.265435
  N      -7.802671     -4.102136      6.606694
  C      -6.866100     -4.843249      5.790454
  C      -7.108477     -4.767304      4.250060
  C      -8.332712     -5.662056      3.917590
  C      -9.022003     -5.312148      2.596092
  C      -9.650389     -3.905219      2.656093
  C      -8.935259     -3.019368      3.688439
  C      -7.437164     -3.325891      3.767451
  C      -2.825611      3.155054      6.664601
  C      -3.042725      1.688044      6.273947
  C      -1.759573      0.884548      6.268254
  O      -2.136631     -0.502043      6.066422
  C      -1.127119     -1.434416      6.031659
  O       0.068967     -1.202092      6.092662
  N      -1.687614     -2.680743      5.960439
  C      -0.932510     -3.864132      5.633357
  C      -1.650278     -5.141675      6.105030
  C      -2.044640     -5.016653      7.597586
  C      -0.807187     -4.993937      8.495291
  C       0.023053     -6.294564      8.386593
  C      -0.384091     -7.145680      7.178299
  C      -0.622403     -6.309644      5.917725
  H      -2.159798      4.073870      3.705888
  H      -0.966151      3.645803      2.451057
  H      -1.838456      2.368954      3.340058
  H      -2.803943      2.760180      0.985629
  H      -3.161537      4.430639      1.414498
  H      -5.187244      3.088985      1.609427
  H      -4.695224      3.616001      3.238936
  H      -4.278546     -0.611425      3.561099
  H      -4.805905     -1.426685      0.830572
  H      -5.127593     -2.473397      2.182759
  H      -3.489172     -3.521659     -0.387471
  H      -3.439102     -1.778360     -0.448673
  H      -1.521122     -2.768669     -1.645803
  H      -0.895857     -3.425857     -0.155562
  H       0.230952     -1.369158     -0.207684
  H      -1.073754     -0.537572     -1.034492
  H      -2.196828      0.018736      0.899504
  H      -0.579792     -0.068226      1.570733
  H      -1.016639     -2.486908      2.205541
  H      -2.055242     -1.338404      3.040029
  H      -8.991720      1.033692      9.962008
  H      -9.102764     -0.184636     11.223451
  H     -10.582053      0.570973     10.592779
  H     -10.240852     -0.516582      8.398183
  H     -10.306132     -1.721615      9.679224
  H      -7.744708     -1.730891      9.761647
  H      -7.752424     -0.630165      8.345079
  H      -8.735832     -4.490106      6.772143
  H      -6.895805     -5.905321      6.087509
  H      -5.852313     -4.482280      6.002928
  H      -8.066772     -6.725178      3.975653
  H      -9.066962     -5.508598      4.726467
  H      -9.784736     -6.068856      2.363827
  H      -8.295178     -5.350110      1.770479
  H      -9.595524     -3.437598      1.661460
  H     -10.719328     -3.974762      2.907601
  H      -9.391328     -3.145689      4.681972
  H      -9.068125     -1.957891      3.432929
  H      -6.954244     -2.584929      4.409752
  H      -7.001403     -3.204391      2.764044
  H      -3.770417      3.716119      6.593832
  H      -2.103541      3.645800      6.007115
  H      -2.453145      3.252396      7.692433
  H      -3.744331      1.213134      6.972548
  H      -3.497567      1.626326      5.281514
  H      -1.221152      0.972380      7.220519
  H      -1.076749      1.197976      5.464214
  H      -2.656730     -2.710321      5.671069
  H       0.046013     -3.794147      6.120559
  H      -0.736246     -3.967457      4.546948
  H      -2.640421     -4.104066      7.727562
  H      -2.691934     -5.861657      7.871567
  H      -0.188920     -4.128267      8.223108
  H      -1.121602     -4.820583      9.531844
  H      -0.096153     -6.898187      9.296501
  H       1.093645     -6.048284      8.319172
  H      -1.293841     -7.717579      7.422494
  H       0.392338     -7.895556      6.967445
  H      -0.926005     -6.966272      5.093510
  H       0.335586     -5.869064      5.598453
  N      -4.513172     -2.836620      4.672204
  N      -4.823962     -1.799363      5.255247
  H      -5.473319     -1.967331      6.102964
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.880999021819
  N      -3.112770     -3.861042      2.223058
  C      -2.289576     -4.886245      1.553345
  C      -2.220466     -6.187164      2.334450
  N      -3.509521     -6.451182      3.002720
  C      -4.627237     -6.722293      2.080063
  C      -5.914814     -6.487327      2.842651
  N      -5.815768     -5.263226      3.656125
  Mo     -4.010006     -4.441430      3.883788
  N      -2.907796     -5.363757      5.316908
  C      -3.455249     -6.728975      5.449438
  C      -3.384653     -7.456112      4.094043
  H      -4.503720     -6.680457      5.781069
  H      -2.908700     -7.301827      6.210382
  H      -4.192304     -8.194857      4.013285
  H      -2.434912     -7.995298      3.973973
  H      -6.737512     -6.429667      2.116884
  H      -6.126842     -7.354915      3.494718
  H      -4.549469     -6.014707      1.243355
  H      -4.578768     -7.748821      1.677648
  H      -1.255789     -4.521180      1.443788
  H      -2.664685     -5.074855      0.536902
  H      -1.466423     -6.110193      3.127248
  H      -1.936768     -7.023317      1.670961
  C      -2.016505      3.402221      2.865981
  C      -3.142442      3.431147      1.831917
  C      -4.493486      3.006114      2.388965
  O      -4.462097      1.646042      2.910448
  C      -4.518625      0.661683      1.965546
  O      -4.688607      0.856535      0.771090
  N      -4.375909     -0.558595      2.561208
  C      -4.413451     -1.763234      1.776536
  C      -3.052185     -2.515440      1.539115
  C      -2.890323     -2.631722     -0.020139
  C      -1.441143     -2.592134     -0.525588
  C      -0.786645     -1.236803     -0.173643
  C      -1.338710     -0.655227      1.149795
  C      -1.829997     -1.749455      2.105561
  C      -9.615252      0.287497     10.262923
  C      -9.731673     -0.849901      9.242957
  C      -8.369445     -1.401938      8.877445
  O      -8.566779     -2.564158      8.017299
  C      -7.500865     -2.989191      7.313288
  O      -6.397898     -2.417021      7.321923
  N      -7.800379     -4.120071      6.624813
  C      -6.864166     -4.852235      5.801742
  C      -7.108683     -4.775499      4.262910
  C      -8.329100     -5.675259      3.934263
  C      -9.025606     -5.326235      2.617127
  C      -9.660885     -3.923561      2.684736
  C      -8.942255     -3.034991      3.712655
  C      -7.443428     -3.336707      3.780641
  C      -2.725577      3.134599      6.663346
  C      -2.970606      1.684085      6.261532
  C      -1.699002      0.866007      6.258036
  O      -2.096648     -0.509968      6.051701
  C      -1.106214     -1.445926      6.018693
  O       0.089749     -1.219984      6.092258
  N      -1.679252     -2.687274      5.939197
  C      -0.929437     -3.871576      5.616624
  C      -1.645092     -5.149412      6.089702
  C      -2.039353     -5.034044      7.586140
  C      -0.804100     -5.016308      8.495224
  C       0.032661     -6.314243      8.371441
  C      -0.377521     -7.160757      7.155651
  C      -0.618747     -6.318709      5.896004
  H      -2.218910      4.101927      3.688010
  H      -1.056773      3.685603      2.411377
  H      -1.892711      2.399483      3.306212
  H      -2.896770      2.785341      0.976289
  H      -3.265956      4.450556      1.426884
  H      -5.278374      3.077857      1.623071
  H      -4.776791      3.612334      3.260183
  H      -4.339023     -0.596526      3.581023
  H      -4.815881     -1.453939      0.810815
  H      -5.132981     -2.482656      2.187979
  H      -3.453576     -3.498376     -0.402797
  H      -3.389552     -1.751910     -0.454014
  H      -1.433958     -2.742322     -1.619268
  H      -0.845172     -3.414910     -0.103156
  H       0.310475     -1.358293     -0.109006
  H      -0.972880     -0.516876     -0.992792
  H      -2.174162      0.027998      0.928368
  H      -0.563112     -0.051727      1.647975
  H      -1.016937     -2.473898      2.281232
  H      -2.089911     -1.334216      3.093754
  H      -8.998775      1.111333      9.878634
  H      -9.162320     -0.065998     11.199492
  H     -10.603436      0.698931     10.505023
  H     -10.229164     -0.492782      8.327905
  H     -10.349824     -1.662921      9.652949
  H      -7.815388     -1.733546      9.767721
  H      -7.758384     -0.664200      8.343898
  H      -8.733839     -4.497560      6.775174
  H      -6.890872     -5.915454      6.094214
  H      -5.852374     -4.487968      6.011597
  H      -8.057919     -6.737201      3.988409
  H      -9.059780     -5.527410      4.746836
  H      -9.784939     -6.086488      2.386021
  H      -8.302421     -5.358035      1.788465
  H      -9.617349     -3.454715      1.690943
  H     -10.726201     -3.999909      2.944950
  H      -9.390928     -3.163223      4.708529
  H      -9.080320     -1.974102      3.458946
  H      -6.956086     -2.592986      4.417188
  H      -7.016820     -3.217176      2.773645
  H      -3.656145      3.714869      6.583428
  H      -1.976388      3.613965      6.011930
  H      -2.367886      3.213284      7.701293
  H      -3.689447      1.212904      6.955601
  H      -3.420848      1.638926      5.259543
  H      -1.160728      0.939886      7.210548
  H      -1.012999      1.176712      5.453944
  H      -2.650392     -2.711976      5.650330
  H       0.047142     -3.802413      6.104482
  H      -0.734146     -3.972873      4.531385
  H      -2.636793     -4.122576      7.721192
  H      -2.688856     -5.884968      7.852352
  H      -0.185946     -4.137118      8.241385
  H      -1.125822     -4.862631      9.537630
  H      -0.078177     -6.928164      9.279857
  H       1.102597     -6.059795      8.301237
  H      -1.288584     -7.735529      7.398387
  H       0.398521     -7.910829      6.940970
  H      -0.927797     -6.974577      5.069803
  H       0.339459     -5.877236      5.573908
  N      -4.508508     -2.840964      4.664557
  N      -4.807682     -1.806320      5.233346
  H      -5.469919     -1.958769      6.071549
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.879625545263
  N      -3.100492     -3.884833      2.239569
  C      -2.291092     -4.909168      1.558845
  C      -2.229156     -6.213536      2.335986
  N      -3.517443     -6.471437      3.007483
  C      -4.640117     -6.736459      2.088243
  C      -5.923119     -6.490065      2.849380
  N      -5.811416     -5.264213      3.660810
  Mo     -4.007827     -4.457341      3.889537
  N      -2.917062     -5.381202      5.322016
  C      -3.465464     -6.746148      5.455624
  C      -3.393417     -7.474925      4.099366
  H      -4.513680     -6.693972      5.785406
  H      -2.921691     -7.320267      6.217093
  H      -4.200829     -8.213793      4.019161
  H      -2.443714     -8.014304      3.980041
  H      -6.745647     -6.428860      2.123241
  H      -6.142121     -7.354018      3.502163
  H      -4.558594     -6.031589      1.250968
  H      -4.603072     -7.763981      1.686555
  H      -1.255308     -4.552248      1.445866
  H      -2.675946     -5.087463      0.538482
  H      -1.472891     -6.142217      3.128162
  H      -1.950411     -7.049820      1.669961
  C      -2.085893      3.458783      2.844120
  C      -3.238400      3.463199      1.857786
  C      -4.560282      2.982165      2.433059
  O      -4.500062      1.619659      2.928361
  C      -4.559973      0.641880      1.982779
  O      -4.714170      0.832005      0.768143
  N      -4.385262     -0.577733      2.568342
  C      -4.398068     -1.791912      1.785788
  C      -3.029065     -2.545378      1.562553
  C      -2.860117     -2.669006      0.012900
  C      -1.426421     -2.605144     -0.499362
  C      -0.808947     -1.241453     -0.145318
  C      -1.348979     -0.670628      1.182030
  C      -1.816333     -1.773744      2.126594
  C      -9.623405      0.234368     10.273310
  C      -9.750802     -0.901602      9.257773
  C      -8.381970     -1.413852      8.856810
  O      -8.582186     -2.581146      8.008191
  C      -7.516021     -2.999402      7.308505
  O      -6.418026     -2.429129      7.326148
  N      -7.809521     -4.117821      6.620623
  C      -6.874030     -4.847094      5.796003
  C      -7.100962     -4.756157      4.255425
  C      -8.336618     -5.627981      3.907823
  C      -9.010241     -5.253260      2.584623
  C      -9.616946     -3.835382      2.652981
  C      -8.889098     -2.967950      3.692995
  C      -7.396196     -3.306586      3.775109
  C      -2.657500      3.144076      6.608070
  C      -2.916898      1.684351      6.232166
  C      -1.638942      0.843687      6.244405
  O      -2.056598     -0.525833      6.036700
  C      -1.086865     -1.469991      6.012464
  O       0.122755     -1.253858      6.121051
  N      -1.679932     -2.706393      5.921967
  C      -0.936368     -3.894200      5.613927
  C      -1.656813     -5.164827      6.093925
  C      -2.047436     -5.030639      7.587163
  C      -0.810421     -4.981565      8.477172
  C       0.046051     -6.262879      8.365993
  C      -0.368614     -7.140169      7.186171
  C      -0.628331     -6.335055      5.915983
  H      -2.281457      4.127256      3.698793
  H      -1.158409      3.796458      2.376071
  H      -1.923306      2.447673      3.227278
  H      -2.999736      2.843814      0.978064
  H      -3.398435      4.486991      1.493491
  H      -5.364685      3.046515      1.691159
  H      -4.834285      3.568238      3.322804
  H      -4.346126     -0.602105      3.584731
  H      -4.793885     -1.493910      0.793379
  H      -5.117506     -2.511978      2.207150
  H      -3.405329     -3.543586     -0.364640
  H      -3.373077     -1.800050     -0.416039
  H      -1.424449     -2.757149     -1.584421
  H      -0.812771     -3.413632     -0.089517
  H       0.277613     -1.341585     -0.101420
  H      -1.020183     -0.530035     -0.944378
  H      -2.188321      0.002058      0.978612
  H      -0.585956     -0.058520      1.673485
  H      -0.998887     -2.492597      2.291182
  H      -2.071544     -1.366165      3.110185
  H      -9.031558      1.078323      9.864985
  H      -9.125479     -0.105524     11.201807
  H     -10.618367      0.616534     10.541586
  H     -10.288386     -0.554990      8.357837
  H     -10.342572     -1.732515      9.684498
  H      -7.789861     -1.726434      9.733497
  H      -7.801293     -0.660867      8.297695
  H      -8.739761     -4.484744      6.762035
  H      -6.910088     -5.911503      6.078644
  H      -5.861212     -4.486488      6.016581
  H      -8.087690     -6.696556      3.958000
  H      -9.073956     -5.470758      4.713866
  H      -9.784271     -5.995552      2.338873
  H      -8.276301     -5.295734      1.764155
  H      -9.553465     -3.361225      1.660771
  H     -10.688773     -3.890524      2.903169
  H      -9.353136     -3.091364      4.684421
  H      -8.999748     -1.902291      3.441741
  H      -6.893537     -2.576735      4.419151
  H      -6.955763     -3.193246      2.770853
  H      -3.574641      3.740123      6.533301
  H      -1.920005      3.603493      5.938600
  H      -2.281021      3.229405      7.636962
  H      -3.626942      1.229340      6.938732
  H      -3.382895      1.625400      5.227364
  H      -1.100358      0.916381      7.215869
  H      -0.942554      1.136761      5.438072
  H      -2.649758     -2.728265      5.632206
  H       0.041210     -3.824729      6.114906
  H      -0.737313     -3.995942      4.529678
  H      -2.654507     -4.125206      7.711945
  H      -2.681478     -5.879173      7.871463
  H      -0.212698     -4.107246      8.203488
  H      -1.127588     -4.813219      9.512988
  H      -0.037948     -6.850500      9.285150
  H       1.106595     -5.997987      8.266469
  H      -1.269507     -7.709771      7.455419
  H       0.411103     -7.888912      6.980052
  H      -0.939066     -7.008912      5.111392
  H       0.323163     -5.901344      5.574939
  N      -4.503282     -2.858765      4.661232
  N      -4.798402     -1.818916      5.196241
  H      -5.480601     -1.934711      6.023394
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.882558777965
  N      -3.116766     -3.883809      2.226857
  C      -2.321146     -4.909356      1.528648
  C      -2.240147     -6.212357      2.304642
  N      -3.517550     -6.478191      2.993537
  C      -4.650629     -6.747690      2.088681
  C      -5.926237     -6.510243      2.866945
  N      -5.813483     -5.284246      3.676951
  Mo     -4.007080     -4.469929      3.884397
  N      -2.902492     -5.392805      5.309726
  C      -3.446102     -6.759711      5.440363
  C      -3.375078     -7.483032      4.082598
  H      -4.494287     -6.711886      5.772344
  H      -2.897389     -7.333505      6.199201
  H      -4.175612     -8.230069      4.005701
  H      -2.420400     -8.011729      3.955304
  H      -6.758167     -6.454716      2.150870
  H      -6.130649     -7.374792      3.523530
  H      -4.584513     -6.041395      1.250918
  H      -4.612289     -7.774201      1.684947
  H      -1.288040     -4.552754      1.393994
  H      -2.725514     -5.089879      0.518845
  H      -1.473227     -6.136395      3.086261
  H      -1.965749     -7.046659      1.634135
  C      -2.116245      3.454553      2.831237
  C      -3.270795      3.456775      1.833134
  C      -4.593994      2.992205      2.415527
  O      -4.520427      1.631874      2.927551
  C      -4.573250      0.645177      1.988166
  O      -4.746638      0.831439      0.788783
  N      -4.390664     -0.573263      2.578121
  C      -4.412736     -1.784099      1.796773
  C      -3.041177     -2.526970      1.571109
  C      -2.855676     -2.616409      0.015948
  C      -1.406833     -2.560039     -0.475594
  C      -0.766333     -1.209878     -0.087491
  C      -1.329001     -0.655112      1.240600
  C      -1.827605     -1.769506      2.166645
  C      -9.649073      0.336579     10.185530
  C      -9.764877     -0.820448      9.189137
  C      -8.397676     -1.353145      8.813326
  O      -8.590160     -2.537441      7.982059
  C      -7.521673     -2.965333      7.286903
  O      -6.429550     -2.372833      7.275983
  N      -7.807626     -4.117941      6.630067
  C      -6.867510     -4.852171      5.814345
  C      -7.102762     -4.778390      4.274296
  C      -8.336153     -5.660141      3.941674
  C      -9.024204     -5.296736      2.623245
  C      -9.640583     -3.884318      2.691989
  C      -8.905606     -3.005247      3.717042
  C      -7.411079     -3.335547      3.784188
  C      -2.629158      3.131161      6.655760
  C      -2.900324      1.683266      6.263372
  C      -1.633768      0.839693      6.262913
  O      -2.053103     -0.530665      6.055059
  C      -1.078816     -1.477188      6.022586
  O       0.120778     -1.265131      6.124718
  N      -1.664609     -2.710739      5.911918
  C      -0.918062     -3.899119      5.602361
  C      -1.636738     -5.176098      6.074423
  C      -2.023264     -5.057110      7.572457
  C      -0.785298     -5.021646      8.472613
  C       0.077401     -6.301005      8.338303
  C      -0.345486     -7.167571      7.146137
  C      -0.609951     -6.345787      5.880387
  H      -2.316931      4.134490      3.679673
  H      -1.178871      3.780764      2.361352
  H      -1.951441      2.446250      3.231914
  H      -3.030509      2.824456      0.960395
  H      -3.433436      4.478057      1.452258
  H      -5.400083      3.045237      1.669218
  H      -4.872211      3.594251      3.298052
  H      -4.356974     -0.600997      3.596434
  H      -4.816600     -1.488360      0.816936
  H      -5.124381     -2.508062      2.219451
  H      -3.409616     -3.476880     -0.388270
  H      -3.354198     -1.731846     -0.404437
  H      -1.391612     -2.688334     -1.568978
  H      -0.809763     -3.387127     -0.068869
  H       0.324674     -1.328569     -0.017122
  H      -0.947115     -0.477265     -0.887812
  H      -2.160888      0.030891      1.026756
  H      -0.561979     -0.059047      1.757257
  H      -1.018241     -2.498710      2.336328
  H      -2.095847     -1.374093      3.156505
  H      -9.048560      1.164097      9.775456
  H      -9.176153      0.007912     11.123933
  H     -10.641341      0.735984     10.433439
  H     -10.285417     -0.489263      8.275334
  H     -10.362856     -1.638062      9.625406
  H      -7.822769     -1.656209      9.701960
  H      -7.806897     -0.615595      8.253402
  H      -8.739404     -4.493392      6.778925
  H      -6.893686     -5.913434      6.111119
  H      -5.858114     -4.482290      6.027474
  H      -8.079858     -6.726303      3.994526
  H      -9.067429     -5.504172      4.752843
  H      -9.794624     -6.045450      2.387580
  H      -8.297967     -5.336839      1.796588
  H      -9.594922     -3.416016      1.696892
  H     -10.707362     -3.947035      2.956986
  H      -9.357403     -3.123359      4.713816
  H      -9.024470     -1.942369      3.459487
  H      -6.904472     -2.597693      4.414059
  H      -6.984851     -3.230348      2.774050
  H      -3.543768      3.727357      6.589883
  H      -1.887143      3.598532      5.994295
  H      -2.255005      3.201219      7.682606
  H      -3.618495      1.226993      6.965897
  H      -3.360741      1.639650      5.260204
  H      -1.091914      0.907338      7.225226
  H      -0.939724      1.135028      5.456042
  H      -2.635599     -2.731265      5.627876
  H       0.053414     -3.829143      6.108043
  H      -0.706966     -3.997413      4.518966
  H      -2.628365     -4.150500      7.705589
  H      -2.661851     -5.911042      7.846474
  H      -0.187684     -4.132040      8.222379
  H      -1.107038     -4.879737      9.514284
  H       0.006170     -6.905150      9.253644
  H       1.137869     -6.025960      8.234341
  H      -1.248281     -7.742590      7.411977
  H       0.432784     -7.915704      6.930678
  H      -0.928256     -7.013510      5.068718
  H       0.341938     -5.906411      5.538864
  N      -4.499279     -2.880860      4.679200
  N      -4.790708     -1.842596      5.237167
  H      -5.472796     -1.976462      6.059833
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.881514192198
  N      -3.130972     -3.875874      2.206454
  C      -2.341190     -4.905728      1.504973
  C      -2.247677     -6.202456      2.289189
  N      -3.519906     -6.469752      2.988795
  C      -4.658630     -6.746247      2.094207
  C      -5.931128     -6.513765      2.881408
  N      -5.824523     -5.282743      3.683238
  Mo     -4.011486     -4.462880      3.875025
  N      -2.897940     -5.379407      5.302583
  C      -3.437401     -6.746647      5.438230
  C      -3.367002     -7.471107      4.081733
  H      -4.484902     -6.701344      5.772273
  H      -2.885348     -7.316044      6.197703
  H      -4.163051     -8.223935      4.009850
  H      -2.409558     -7.992770      3.952007
  H      -6.766050     -6.468062      2.170979
  H      -6.125616     -7.376552      3.544834
  H      -4.602470     -6.041451      1.253211
  H      -4.618072     -7.773319      1.693700
  H      -1.309673     -4.548730      1.353658
  H      -2.755999     -5.095939      0.504886
  H      -1.475721     -6.116845      3.063807
  H      -1.974336     -7.039682      1.622905
  C      -2.031666      3.345484      2.879803
  C      -3.169904      3.418173      1.861885
  C      -4.516487      2.985277      2.433603
  O      -4.487670      1.619421      2.941622
  C      -4.547857      0.649738      1.993847
  O      -4.705947      0.855276      0.799440
  N      -4.387893     -0.572741      2.577319
  C      -4.429761     -1.776838      1.795735
  C      -3.063751     -2.518274      1.552918
  C      -2.880260     -2.600481     -0.000316
  C      -1.426706     -2.567189     -0.485608
  C      -0.762876     -1.232107     -0.097261
  C      -1.330921     -0.670079      1.222013
  C      -1.847719     -1.774945      2.146389
  C      -9.731142      0.296349     10.189123
  C      -9.827766     -0.863831      9.197071
  C      -8.452009     -1.382203      8.832116
  O      -8.625462     -2.555076      7.991767
  C      -7.543629     -2.983767      7.314674
  O      -6.442853     -2.412849      7.340639
  N      -7.822013     -4.118298      6.640270
  C      -6.874939     -4.841618      5.822151
  C      -7.114696     -4.777425      4.281736
  C      -8.341809     -5.671008      3.957016
  C      -9.034771     -5.321220      2.638133
  C      -9.663860     -3.915634      2.702297
  C      -8.932962     -3.023577      3.719056
  C      -7.437048     -3.341093      3.782945
  C      -2.587271      3.160603      6.667626
  C      -2.870948      1.715289      6.270026
  C      -1.629196      0.868929      6.237658
  O      -2.058738     -0.498176      6.031818
  C      -1.082620     -1.455122      5.997949
  O       0.122552     -1.254901      6.101135
  N      -1.667678     -2.685094      5.882768
  C      -0.918954     -3.876404      5.579491
  C      -1.631592     -5.150476      6.059212
  C      -2.016684     -5.023097      7.557117
  C      -0.781280     -4.974803      8.457830
  C       0.095934     -6.243063      8.321557
  C      -0.326569     -7.122781      7.138408
  C      -0.601143     -6.315116      5.867629
  H      -2.212457      4.014455      3.721879
  H      -1.072664      3.634569      2.415545
  H      -1.915395      2.330794      3.295823
  H      -2.944738      2.805902      0.986736
  H      -3.288741      4.449087      1.483455
  H      -5.310870      3.076666      1.681579
  H      -4.783255      3.569253      3.316395
  H      -4.358219     -0.619831      3.587814
  H      -4.850771     -1.479967      0.839374
  H      -5.130336     -2.504533      2.227001
  H      -3.442687     -3.451508     -0.408362
  H      -3.368688     -1.706333     -0.419876
  H      -1.408152     -2.691963     -1.578506
  H      -0.842637     -3.406222     -0.076028
  H       0.329708     -1.374783     -0.013156
  H      -0.921452     -0.492045     -0.902564
  H      -2.153265      0.031780      1.001059
  H      -0.555795     -0.090051      1.740453
  H      -1.046177     -2.514763      2.318561
  H      -2.115260     -1.375416      3.133471
  H      -9.141930      1.132359      9.781195
  H      -9.256629     -0.024628     11.130514
  H     -10.731192      0.679634     10.430632
  H     -10.347178     -0.541671      8.278357
  H     -10.418270     -1.686292      9.632671
  H      -7.883861     -1.688833      9.721071
  H      -7.860891     -0.639420      8.285053
  H      -8.758482     -4.493905      6.774148
  H      -6.889116     -5.903209      6.121307
  H      -5.870506     -4.457506      6.034277
  H      -8.076894     -6.734330      4.014746
  H      -9.072240     -5.516747      4.768424
  H      -9.797857     -6.077546      2.406697
  H      -8.309817     -5.358074      1.810866
  H      -9.628474     -3.453532      1.704882
  H     -10.727058     -3.987606      2.972875
  H      -9.379945     -3.138202      4.717188
  H      -9.061096     -1.963828      3.455443
  H      -6.934734     -2.594981      4.404396
  H      -7.017515     -3.240726      2.770689
  H      -3.513140      3.775107      6.575415
  H      -1.817296      3.607776      6.010430
  H      -2.230323      3.235542      7.724478
  H      -3.579190      1.259035      6.975201
  H      -3.342918      1.682812      5.288405
  H      -1.073881      0.923436      7.169788
  H      -0.959075      1.169094      5.427452
  H      -2.639617     -2.708859      5.604883
  H       0.048937     -3.802003      6.082678
  H      -0.702388     -3.980194      4.499516
  H      -2.627803     -4.120453      7.685983
  H      -2.649824     -5.879129      7.835020
  H      -0.192674     -4.077389      8.211924
  H      -1.108037     -4.839862      9.499935
  H       0.041277     -6.842233      9.241769
  H       1.151264     -5.955012      8.204660
  H      -1.223850     -7.701193      7.414403
  H       0.454632     -7.866821      6.924567
  H      -0.919377     -6.990763      5.064158
  H       0.345220     -5.874746      5.517350
  N      -4.496220     -2.866683      4.671668
  N      -4.781204     -1.818511      5.235356
  H      -5.470619     -1.941622      6.057822
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.883836289146
  N      -3.131756     -3.894523      2.207718
  C      -2.355395     -4.923329      1.491774
  C      -2.255418     -6.220763      2.274720
  N      -3.522962     -6.489421      2.982766
  C      -4.668005     -6.764875      2.095561
  C      -5.934754     -6.532526      2.891207
  N      -5.823971     -5.298349      3.690618
  Mo     -4.009552     -4.482527      3.876300
  N      -2.899591     -5.402654      5.300653
  C      -3.436765     -6.773030      5.430339
  C      -3.364295     -7.493984      4.071253
  H      -4.485397     -6.729640      5.762731
  H      -2.884509     -7.344643      6.188512
  H      -4.155975     -8.250608      3.996546
  H      -2.404203     -8.010292      3.938692
  H      -6.774857     -6.489371      2.185556
  H      -6.123907     -7.395115      3.556911
  H      -4.618368     -6.058885      1.255897
  H      -4.630178     -7.791513      1.692313
  H      -1.325568     -4.570143      1.326455
  H      -2.786237     -5.109935      0.496170
  H      -1.479306     -6.131716      3.044858
  H      -1.984552     -7.058258      1.607982
  C      -2.114972      3.418290      2.832735
  C      -3.280326      3.449314      1.846469
  C      -4.601071      2.981451      2.440797
  O      -4.530505      1.616539      2.943324
  C      -4.572075      0.637194      1.993551
  O      -4.736330      0.830265      0.793648
  N      -4.398349     -0.581746      2.585153
  C      -4.428699     -1.792691      1.809068
  C      -3.054659     -2.525885      1.572710
  C      -2.856641     -2.573701      0.018602
  C      -1.402500     -2.513809     -0.457841
  C      -0.751263     -1.180059     -0.026511
  C      -1.333462     -0.653461      1.304921
  C      -1.848615     -1.784329      2.197956
  C      -9.737906      0.361061     10.126664
  C      -9.828695     -0.802850      9.143122
  C      -8.452791     -1.324158      8.783453
  O      -8.626923     -2.524968      7.968856
  C      -7.545559     -2.964044      7.296597
  O      -6.450033     -2.381434      7.302235
  N      -7.821106     -4.115551      6.644797
  C      -6.874415     -4.841833      5.829904
  C      -7.113173     -4.787109      4.288415
  C      -8.343133     -5.677991      3.969264
  C      -9.034914     -5.330494      2.649048
  C      -9.660510     -3.922754      2.708999
  C      -8.923098     -3.027187      3.718421
  C      -7.428425     -3.352403      3.780569
  C      -2.523879      3.147381      6.677322
  C      -2.818264      1.703596      6.275488
  C      -1.569011      0.842423      6.256865
  O      -2.013343     -0.517562      6.037509
  C      -1.052079     -1.482978      6.002248
  O       0.148991     -1.293468      6.106639
  N      -1.650732     -2.705949      5.869457
  C      -0.910072     -3.901924      5.571876
  C      -1.627635     -5.176036      6.051844
  C      -2.009041     -5.046452      7.549982
  C      -0.771681     -4.999689      8.451539
  C       0.113480     -6.263379      8.308183
  C      -0.318680     -7.148323      7.132594
  C      -0.598887     -6.343450      5.859290
  H      -2.295022      4.090088      3.683205
  H      -1.180522      3.732535      2.349103
  H      -1.957353      2.405812      3.234813
  H      -3.055242      2.836105      0.961908
  H      -3.439774      4.477181      1.479852
  H      -5.413587      3.048474      1.706607
  H      -4.864233      3.566921      3.330288
  H      -4.371263     -0.619851      3.602689
  H      -4.851472     -1.508549      0.842187
  H      -5.121666     -2.523108      2.247754
  H      -3.413004     -3.418882     -0.416597
  H      -3.346286     -1.674199     -0.380986
  H      -1.378372     -2.612049     -1.555132
  H      -0.815251     -3.356314     -0.068543
  H       0.338125     -1.314231      0.063943
  H      -0.906155     -0.424256     -0.813643
  H      -2.158277      0.041301      1.095498
  H      -0.570754     -0.073717      1.847029
  H      -1.045967     -2.521441      2.360464
  H      -2.126679     -1.406777      3.193405
  H      -9.144864      1.187929      9.718118
  H      -9.272081      0.044942     11.068664
  H     -10.736143      0.752957     10.361007
  H     -10.346461     -0.486555      8.225850
  H     -10.417043     -1.620531      9.580984
  H      -7.876527     -1.605736      9.682952
  H      -7.868866     -0.586885      8.212031
  H      -8.755738     -4.491014      6.782293
  H      -6.886129     -5.901181      6.135378
  H      -5.872417     -4.454450      6.040435
  H      -8.081623     -6.742339      4.031082
  H      -9.072941     -5.518016      4.780339
  H      -9.800055     -6.085396      2.419638
  H      -8.309564     -5.371795      1.822017
  H      -9.628706     -3.465708      1.708873
  H     -10.722926     -3.991105      2.984867
  H      -9.369031     -3.132844      4.718259
  H      -9.046408     -1.968519      3.447953
  H      -6.918349     -2.604783      4.394730
  H      -7.011603     -3.262128      2.765874
  H      -3.435233      3.757617      6.617623
  H      -1.775732      3.608435      6.016550
  H      -2.143523      3.207739      7.706350
  H      -3.538781      1.253871      6.979810
  H      -3.287562      1.671354      5.279076
  H      -1.020897      0.891464      7.210736
  H      -0.876587      1.135857      5.449792
  H      -2.625043     -2.721119      5.591854
  H       0.057001     -3.833424      6.078983
  H      -0.689401     -4.003609      4.492589
  H      -2.617802     -4.141312      7.676551
  H      -2.644871     -5.900732      7.829445
  H      -0.187901     -4.096502      8.213645
  H      -1.099653     -4.874669      9.493812
  H       0.075982     -6.861157      9.230630
  H       1.166030     -5.968192      8.176812
  H      -1.215880     -7.724295      7.416124
  H       0.460809     -7.894966      6.918432
  H      -0.922993     -7.022004      5.059493
  H       0.347416     -5.904578      5.503196
  N      -4.482327     -2.890663      4.682778
  N      -4.749265     -1.849280      5.254913
  H      -5.445915     -1.968122      6.069528
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.883653812319
  N      -3.133523     -3.904277      2.219835
  C      -2.377831     -4.928767      1.480976
  C      -2.272099     -6.233241      2.250413
  N      -3.530224     -6.504491      2.971494
  C      -4.684979     -6.774966      2.094690
  C      -5.942433     -6.541228      2.900267
  N      -5.818339     -5.310485      3.702642
  Mo     -4.008089     -4.503773      3.878884
  N      -2.891016     -5.426610      5.288590
  C      -3.427616     -6.794431      5.419062
  C      -3.357642     -7.509856      4.057273
  H      -4.474386     -6.749563      5.755073
  H      -2.873482     -7.368903      6.173623
  H      -4.145183     -8.271624      3.986600
  H      -2.394208     -8.019089      3.917590
  H      -6.788901     -6.493933      2.200513
  H      -6.128803     -7.403884      3.565129
  H      -4.642096     -6.067722      1.255884
  H      -4.656161     -7.800626      1.688068
  H      -1.349022     -4.580977      1.302659
  H      -2.826871     -5.102738      0.487166
  H      -1.485781     -6.154109      3.013128
  H      -2.010818     -7.065221      1.571423
  C      -2.191433      3.469412      2.779882
  C      -3.377875      3.461914      1.820213
  C      -4.673754      2.967345      2.436380
  O      -4.563869      1.608866      2.943387
  C      -4.603106      0.623806      2.001115
  O      -4.786991      0.805935      0.804681
  N      -4.406108     -0.587811      2.595025
  C      -4.427060     -1.805917      1.826486
  C      -3.045904     -2.530438      1.605778
  C      -2.817476     -2.573683      0.056502
  C      -1.357196     -2.505822     -0.398365
  C      -0.725178     -1.172293      0.043893
  C      -1.330814     -0.648827      1.365643
  C      -1.854629     -1.782803      2.250463
  C      -9.703697      0.416862     10.075840
  C      -9.820393     -0.783605      9.125000
  C      -8.450897     -1.303062      8.739961
  O      -8.635043     -2.502811      7.939821
  C      -7.562333     -2.922638      7.249043
  O      -6.484708     -2.306490      7.219556
  N      -7.823056     -4.117753      6.640467
  C      -6.870109     -4.852118      5.836978
  C      -7.100856     -4.791814      4.296519
  C      -8.339501     -5.667802      3.967111
  C      -9.024484     -5.302161      2.647524
  C      -9.636523     -3.887920      2.716187
  C      -8.889673     -3.006404      3.731218
  C      -7.398101     -3.350668      3.794499
  C      -2.483121      3.127485      6.697427
  C      -2.803488      1.692343      6.290272
  C      -1.557970      0.819468      6.265854
  O      -2.010604     -0.541115      6.046196
  C      -1.055956     -1.501027      6.010218
  O       0.150291     -1.308101      6.151646
  N      -1.655505     -2.722482      5.856863
  C      -0.911646     -3.917790      5.564978
  C      -1.625952     -5.194680      6.040459
  C      -2.003114     -5.069326      7.541918
  C      -0.765354     -5.013961      8.440144
  C       0.135595     -6.265808      8.284595
  C      -0.302458     -7.160598      7.119178
  C      -0.595700     -6.362019      5.845663
  H      -2.375426      4.137264      3.642938
  H      -1.277360      3.813411      2.282698
  H      -1.996207      2.459651      3.163317
  H      -3.152722      2.848523      0.928986
  H      -3.574092      4.485573      1.460372
  H      -5.501840      3.007151      1.711385
  H      -4.940405      3.561314      3.329991
  H      -4.384037     -0.616211      3.614829
  H      -4.846245     -1.530713      0.844587
  H      -5.121393     -2.534138      2.274042
  H      -3.361285     -3.420389     -0.386136
  H      -3.306121     -1.675226     -0.350688
  H      -1.316576     -2.602362     -1.493352
  H      -0.768107     -3.344365     -0.002817
  H       0.362059     -1.301332      0.148870
  H      -0.872796     -0.420046     -0.742227
  H      -2.157610      0.041814      1.144485
  H      -0.581090     -0.064739      1.915960
  H      -1.047170     -2.514002      2.425724
  H      -2.153016     -1.408116      3.239280
  H      -9.124269      1.243599      9.617724
  H      -9.206582      0.134979     11.021894
  H     -10.699618      0.804336     10.330531
  H     -10.364664     -0.499836      8.207090
  H     -10.395692     -1.597510      9.609446
  H      -7.866076     -1.578464      9.621739
  H      -7.874869     -0.575193      8.159042
  H      -8.748977     -4.504956      6.794433
  H      -6.883102     -5.910409      6.144421
  H      -5.869435     -4.461258      6.055404
  H      -8.088825     -6.735281      4.022409
  H      -9.069991     -5.506395      4.777768
  H      -9.797241     -6.047802      2.408733
  H      -8.296176     -5.343790      1.822309
  H      -9.600676     -3.424546      1.718149
  H     -10.700849     -3.947840      2.992466
  H      -9.339122     -3.112264      4.730544
  H      -8.999666     -1.944459      3.465530
  H      -6.878636     -2.612617      4.415054
  H      -6.976921     -3.259426      2.780465
  H      -3.381122      3.755737      6.640180
  H      -1.721967      3.572354      6.035730
  H      -2.103385      3.175916      7.729481
  H      -3.525090      1.247337      6.995439
  H      -3.278684      1.669058      5.294205
  H      -1.003920      0.866714      7.219533
  H      -0.869738      1.106869      5.457466
  H      -2.627470     -2.743862      5.583876
  H       0.052981     -3.842005      6.089324
  H      -0.681425     -4.013344      4.484412
  H      -2.616573     -4.167209      7.670921
  H      -2.632032     -5.927886      7.823138
  H      -0.195834     -4.102066      8.208850
  H      -1.092969     -4.901060      9.483647
  H       0.122963     -6.860554      9.208821
  H       1.180640     -5.956363      8.134015
  H      -1.193375     -7.739458      7.414550
  H       0.479074     -7.904885      6.901826
  H      -0.923388     -7.043079      5.047648
  H       0.347846     -5.921339      5.484121
  N      -4.490345     -2.928870      4.698254
  N      -4.777500     -1.879887      5.234914
  H      -5.479472     -1.981877      6.040260
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.885260037173
  N      -3.142406     -3.909888      2.208288
  C      -2.399033     -4.936933      1.458007
  C      -2.279663     -6.238252      2.232146
  N      -3.531527     -6.512374      2.966656
  C      -4.694441     -6.791492      2.102749
  C      -5.947229     -6.560503      2.919988
  N      -5.826420     -5.320793      3.708610
  Mo     -4.010503     -4.511831      3.874645
  N      -2.891509     -5.432925      5.285189
  C      -3.420913     -6.804317      5.413991
  C      -3.347318     -7.517660      4.051924
  H      -4.467894     -6.765947      5.749004
  H      -2.863975     -7.376248      6.168644
  H      -4.126499     -8.287456      3.981363
  H      -2.379424     -8.016367      3.910159
  H      -6.799862     -6.526789      2.228262
  H      -6.121367     -7.418090      3.594684
  H      -4.663877     -6.087261      1.260704
  H      -4.663792     -7.818277      1.699839
  H      -1.373461     -4.590696      1.258619
  H      -2.865696     -5.115101      0.474776
  H      -1.487437     -6.148808      2.987007
  H      -2.020257     -7.072717      1.556229
  C      -2.187675      3.432211      2.791492
  C      -3.379239      3.458442      1.836857
  C      -4.678672      2.971154      2.458313
  O      -4.578817      1.608199      2.959403
  C      -4.622962      0.626880      2.014734
  O      -4.798441      0.813388      0.816428
  N      -4.418818     -0.589277      2.601348
  C      -4.438583     -1.807261      1.832840
  C      -3.053944     -2.528134      1.605512
  C      -2.820708     -2.545881      0.057478
  C      -1.356795     -2.476388     -0.389106
  C      -0.712941     -1.155296      0.080339
  C      -1.322577     -0.651275      1.406039
  C      -1.860172     -1.798693      2.266930
  C      -9.784984      0.411709     10.040234
  C      -9.871256     -0.789279      9.093186
  C      -8.492023     -1.299935      8.731532
  O      -8.655908     -2.515571      7.943202
  C      -7.571302     -2.947443      7.273721
  O      -6.490186     -2.337326      7.254351
  N      -7.831800     -4.125410      6.654327
  C      -6.877023     -4.847708      5.845072
  C      -7.110177     -4.794305      4.302967
  C      -8.351934     -5.668717      3.981621
  C      -9.038891     -5.306149      2.662623
  C      -9.648882     -3.891243      2.729222
  C      -8.893661     -3.005322      3.734108
  C      -7.403501     -3.354904      3.792565
  C      -2.406716      3.149759      6.665742
  C      -2.745094      1.717143      6.275084
  C      -1.515679      0.822787      6.256797
  O      -1.984243     -0.529572      6.035396
  C      -1.035818     -1.505193      5.999603
  O       0.166853     -1.328966      6.125941
  N      -1.643636     -2.718717      5.836163
  C      -0.905268     -3.919456      5.550484
  C      -1.620989     -5.195657      6.030217
  C      -1.996403     -5.065939      7.531719
  C      -0.759374     -4.998619      8.428649
  C       0.159717     -6.235595      8.263834
  C      -0.284217     -7.144937      7.113889
  C      -0.589394     -6.361053      5.835737
  H      -2.355401      4.086004      3.662852
  H      -1.269007      3.771531      2.290411
  H      -2.005989      2.414878      3.164392
  H      -3.169454      2.858252      0.938435
  H      -3.562303      4.488763      1.488693
  H      -5.509728      3.025848      1.738900
  H      -4.933942      3.557174      3.356088
  H      -4.388008     -0.619736      3.618132
  H      -4.868009     -1.542522      0.856549
  H      -5.121094     -2.537952      2.288952
  H      -3.363448     -3.383436     -0.403336
  H      -3.307071     -1.640656     -0.335431
  H      -1.311938     -2.552862     -1.486345
  H      -0.775488     -3.327201     -0.005924
  H       0.372612     -1.297654      0.193077
  H      -0.845717     -0.384775     -0.694001
  H      -2.141451      0.052602      1.190908
  H      -0.569608     -0.084142      1.972906
  H      -1.060885     -2.541622      2.430286
  H      -2.154838     -1.438887      3.261401
  H      -9.206387      1.236555      9.595564
  H      -9.304422      0.133885     10.991547
  H     -10.786189      0.796651     10.274122
  H     -10.405919     -0.511711      8.169876
  H     -10.442065     -1.604532      9.567408
  H      -7.909153     -1.556827      9.627813
  H      -7.920534     -0.570602      8.144610
  H      -8.761954     -4.508532      6.796455
  H      -6.880836     -5.906118      6.152647
  H      -5.881795     -4.446022      6.063268
  H      -8.104042     -6.736408      4.040136
  H      -9.080131     -5.502816      4.792934
  H      -9.812747     -6.051312      2.427431
  H      -8.312321     -5.350571      1.836266
  H      -9.620524     -3.432953      1.729136
  H     -10.710462     -3.949518      3.013982
  H      -9.338866     -3.102258      4.735592
  H      -9.000434     -1.944953      3.461435
  H      -6.877965     -2.614640      4.404375
  H      -6.987304     -3.272924      2.776238
  H      -3.296054      3.787867      6.615694
  H      -1.655770      3.585954      5.993632
  H      -2.013846      3.196578      7.689097
  H      -3.471229      1.291266      6.987961
  H      -3.221145      1.695865      5.279329
  H      -0.963935      0.859808      7.212845
  H      -0.818978      1.098232      5.447420
  H      -2.618191     -2.732162      5.564459
  H       0.057478     -3.847413      6.072348
  H      -0.669766     -4.018264      4.472015
  H      -2.615997     -4.168114      7.659033
  H      -2.619426     -5.927641      7.815564
  H      -0.202687     -4.076643      8.204939
  H      -1.090055     -4.898376      9.473367
  H       0.175726     -6.822405      9.191479
  H       1.194473     -5.911041      8.089079
  H      -1.170687     -7.722346      7.422844
  H       0.497826     -7.888732      6.898349
  H      -0.921658     -7.050311      5.049088
  H       0.348802     -5.922644      5.461296
  N      -4.477355     -2.931699      4.701790
  N      -4.743015     -1.884937      5.263204
  H      -5.451919     -1.985218      6.064519
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.885223968040
  N      -3.152888     -3.917260      2.197872
  C      -2.431841     -4.946900      1.431295
  C      -2.301326     -6.246582      2.203610
  N      -3.543312     -6.519321      2.953341
  C      -4.715536     -6.797338      2.102794
  C      -5.958331     -6.566268      2.934938
  N      -5.831692     -5.326231      3.722348
  Mo     -4.009611     -4.522806      3.869303
  N      -2.878733     -5.441007      5.268031
  C      -3.411518     -6.810865      5.400081
  C      -3.347762     -7.524649      4.036154
  H      -4.457973     -6.769400      5.742755
  H      -2.850706     -7.384479      6.151309
  H      -4.125484     -8.297723      3.970558
  H      -2.378251     -8.019450      3.886223
  H      -6.819264     -6.532971      2.251689
  H      -6.124480     -7.425593      3.611401
  H      -4.695509     -6.092852      1.260375
  H      -4.689785     -7.823940      1.698671
  H      -1.409440     -4.606741      1.208744
  H      -2.920670     -5.124611      0.459256
  H      -1.499494     -6.155637      2.948046
  H      -2.051158     -7.081343      1.525268
  C      -2.204553      3.478522      2.776555
  C      -3.407757      3.476681      1.831399
  C      -4.692453      2.969792      2.464381
  O      -4.571741      1.606950      2.959321
  C      -4.607767      0.627126      2.009934
  O      -4.785604      0.815301      0.813920
  N      -4.412820     -0.586464      2.602832
  C      -4.439700     -1.806022      1.841663
  C      -3.057638     -2.527269      1.613888
  C      -2.809076     -2.518477      0.068916
  C      -1.344049     -2.428912     -0.361343
  C      -0.712197     -1.113284      0.142832
  C      -1.338833     -0.638897      1.472028
  C      -1.875273     -1.806469      2.299729
  C      -9.836956      0.437812      9.983088
  C      -9.905669     -0.762116      9.050241
  C      -8.518100     -1.251165      8.689586
  O      -8.673823     -2.501550      7.937409
  C      -7.581998     -2.944801      7.282569
  O      -6.501663     -2.339542      7.269546
  N      -7.833400     -4.125491      6.672068
  C      -6.873652     -4.844051      5.864663
  C      -7.112096     -4.803890      4.323191
  C      -8.343519     -5.695379      4.014102
  C      -9.034962     -5.356457      2.691630
  C      -9.664559     -3.951096      2.746849
  C      -8.919096     -3.044776      3.741487
  C      -7.425690     -3.373935      3.801098
  C      -2.321330      3.144175      6.683944
  C      -2.670653      1.710176      6.281840
  C      -1.454023      0.813725      6.245480
  O      -1.938546     -0.531118      6.017539
  C      -1.001852     -1.515836      5.982872
  O       0.204130     -1.352822      6.128814
  N      -1.617777     -2.722330      5.804062
  C      -0.888960     -3.929248      5.525852
  C      -1.609639     -5.200110      6.009661
  C      -1.991559     -5.061871      7.508378
  C      -0.758596     -5.003820      8.422952
  C       0.162250     -6.241808      8.262660
  C      -0.286031     -7.153983      7.110700
  C      -0.579896     -6.369349      5.824206
  H      -2.377378      4.136488      3.645974
  H      -1.300288      3.829550      2.264643
  H      -1.994070      2.466315      3.153720
  H      -3.194223      2.875075      0.930853
  H      -3.616101      4.503218      1.482708
  H      -5.529850      3.013699      1.756546
  H      -4.943076      3.549385      3.363039
  H      -4.391240     -0.621405      3.623682
  H      -4.873877     -1.545850      0.873138
  H      -5.121665     -2.532044      2.307010
  H      -3.338790     -3.353531     -0.414151
  H      -3.298033     -1.612340     -0.311996
  H      -1.286228     -2.486304     -1.459742
  H      -0.763247     -3.282482      0.010196
  H       0.370656     -1.253566      0.266779
  H      -0.835892     -0.327771     -0.616428
  H      -2.157474      0.060676      1.265425
  H      -0.598422     -0.076114      2.058725
  H      -1.076805     -2.548619      2.447340
  H      -2.176063     -1.468066      3.301233
  H      -9.274556      1.263755      9.537946
  H      -9.347795      0.170616     10.927622
  H     -10.843880      0.809194     10.214326
  H     -10.452406     -0.498743      8.133133
  H     -10.457874     -1.579318      9.527342
  H      -7.908162     -1.465951      9.597759
  H      -7.970529     -0.518135      8.062765
  H      -8.762093     -4.510654      6.813151
  H      -6.868268     -5.900677      6.178718
  H      -5.884010     -4.432318      6.083105
  H      -8.082826     -6.759708      4.083889
  H      -9.072301     -5.528116      4.824473
  H      -9.797274     -6.114115      2.462651
  H      -8.308055     -5.397521      1.865777
  H      -9.646995     -3.503455      1.742243
  H     -10.722959     -4.021377      3.036223
  H      -9.360410     -3.135822      4.744576
  H      -9.039822     -1.989240      3.458599
  H      -6.910594     -2.621653      4.405090
  H      -7.013758     -3.296781      2.783704
  H      -3.216805      3.787588      6.635808
  H      -1.562223      3.580022      6.013715
  H      -1.925643      3.190843      7.714916
  H      -3.398981      1.283112      6.992172
  H      -3.151497      1.695651      5.293075
  H      -0.898236      0.837237      7.188067
  H      -0.763814      1.096794      5.437581
  H      -2.594516     -2.728859      5.537334
  H       0.069490     -3.863156      6.048405
  H      -0.651180     -4.027863      4.450385
  H      -2.605313     -4.158258      7.625035
  H      -2.627297     -5.918552      7.789800
  H      -0.194939     -4.076976      8.214718
  H      -1.101314     -4.913549      9.464428
  H       0.180307     -6.831344      9.195368
  H       1.202628     -5.913090      8.086650
  H      -1.181353     -7.727308      7.417423
  H       0.493199     -7.903552      6.903231
  H      -0.913946     -7.058050      5.034914
  H       0.365438     -5.933577      5.453871
  N      -4.462696     -2.943582      4.700653
  N      -4.722136     -1.891445      5.251532
  H      -5.439507     -1.974992      6.047727
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.886255595846
  N      -3.160708     -3.927562      2.190251
  C      -2.456098     -4.960583      1.411255
  C      -2.314293     -6.257694      2.186763
  N      -3.550549     -6.531186      2.948594
  C      -4.727775     -6.817867      2.108152
  C      -5.965826     -6.587542      2.946167
  N      -5.841649     -5.338106      3.720747
  Mo     -4.016621     -4.534212      3.865589
  N      -2.884983     -5.451935      5.262794
  C      -3.414331     -6.824246      5.395402
  C      -3.346782     -7.536442      4.031526
  H      -4.461093     -6.786608      5.737101
  H      -2.853053     -7.396749      6.146948
  H      -4.117344     -8.316101      3.965381
  H      -2.373970     -8.022624      3.880471
  H      -6.828436     -6.565637      2.267831
  H      -6.124411     -7.443081      3.629781
  H      -4.717248     -6.117362      1.262926
  H      -4.699602     -7.846033      1.708904
  H      -1.437373     -4.624025      1.167156
  H      -2.963259     -5.140732      0.450366
  H      -1.506688     -6.159124      2.923552
  H      -2.067939     -7.094955      1.511030
  C      -2.192046      3.460066      2.771288
  C      -3.402399      3.478073      1.839375
  C      -4.686001      2.966085      2.479152
  O      -4.570443      1.600605      2.967811
  C      -4.605529      0.625078      2.013273
  O      -4.771049      0.816611      0.812948
  N      -4.418163     -0.590082      2.605561
  C      -4.447030     -1.811664      1.849230
  C      -3.061796     -2.528983      1.617613
  C      -2.800566     -2.497478      0.075592
  C      -1.327779     -2.411249     -0.336625
  C      -0.688830     -1.107522      0.188703
  C      -1.336478     -0.643449      1.512238
  C      -1.885803     -1.816170      2.323238
  C      -9.851632      0.452384      9.971871
  C      -9.927739     -0.765004      9.052517
  C      -8.544314     -1.265942      8.692712
  O      -8.696668     -2.492169      7.924551
  C      -7.601554     -2.932480      7.270839
  O      -6.516369     -2.336327      7.265911
  N      -7.849549     -4.119758      6.666461
  C      -6.883742     -4.837334      5.864016
  C      -7.122185     -4.808723      4.320634
  C      -8.356279     -5.698832      4.018734
  C      -9.046071     -5.366423      2.693795
  C      -9.673883     -3.959899      2.741631
  C      -8.923443     -3.047350      3.726985
  C      -7.431346     -3.381440      3.787107
  C      -2.287482      3.158208      6.682936
  C      -2.652159      1.724679      6.282710
  C      -1.438421      0.812882      6.253746
  O      -1.932714     -0.528510      6.017043
  C      -0.999139     -1.520850      5.978318
  O       0.205632     -1.365058      6.114925
  N      -1.620636     -2.721619      5.787571
  C      -0.895121     -3.932376      5.511665
  C      -1.613267     -5.202928      5.999795
  C      -1.987484     -5.054727      7.497160
  C      -0.752364     -4.970681      8.394748
  C       0.193235     -6.186244      8.225945
  C      -0.261480     -7.124934      7.104899
  C      -0.579736     -6.368340      5.814718
  H      -2.349538      4.106781      3.645583
  H      -1.292437      3.811162      2.250362
  H      -1.985677      2.443689      3.139743
  H      -3.201656      2.892096      0.930376
  H      -3.605992      4.508814      1.504876
  H      -5.526703      3.018500      1.778231
  H      -4.928494      3.535628      3.382199
  H      -4.387344     -0.628399      3.621884
  H      -4.889980     -1.561161      0.883022
  H      -5.120680     -2.538147      2.325574
  H      -3.328735     -3.323553     -0.426266
  H      -3.283169     -1.582461     -0.298490
  H      -1.257760     -2.456079     -1.435339
  H      -0.756330     -3.274242      0.033236
  H       0.393043     -1.260715      0.331515
  H      -0.790851     -0.311195     -0.566608
  H      -2.151978      0.058712      1.299084
  H      -0.603895     -0.086824      2.114180
  H      -1.088362     -2.560257      2.472594
  H      -2.197631     -1.485349      3.325173
  H      -9.286885      1.274374      9.506304
  H      -9.359876      0.201287     10.922208
  H     -10.857344      0.825770     10.206739
  H     -10.469653     -0.514356      8.130056
  H     -10.486716     -1.574110      9.546949
  H      -7.957085     -1.500245      9.589773
  H      -7.981060     -0.542748      8.091214
  H      -8.777475     -4.510368      6.809233
  H      -6.870546     -5.892256      6.183867
  H      -5.899117     -4.415062      6.086528
  H      -8.098839     -6.763631      4.095808
  H      -9.084922     -5.524107      4.827649
  H      -9.808851     -6.124188      2.467818
  H      -8.318240     -5.412371      1.868712
  H      -9.659991     -3.519595      1.733637
  H     -10.731080     -4.026933      3.035962
  H      -9.363377     -3.127461      4.731597
  H      -9.040580     -1.993887      3.434899
  H      -6.912885     -2.625972      4.384256
  H      -7.020428     -3.314671      2.768435
  H      -3.174930      3.806114      6.652194
  H      -1.536929      3.592543      6.006523
  H      -1.875385      3.198974      7.700701
  H      -3.386037      1.311762      6.995636
  H      -3.134440      1.709901      5.291488
  H      -0.886653      0.831995      7.205350
  H      -0.737100      1.087123      5.448878
  H      -2.599277     -2.723850      5.522817
  H       0.063959     -3.866427      6.031854
  H      -0.654720     -4.033975      4.437289
  H      -2.612865     -4.159434      7.612309
  H      -2.606074     -5.914546      7.790145
  H      -0.212974     -4.038280      8.180706
  H      -1.089774     -4.884179      9.435506
  H       0.252665     -6.755599      9.163863
  H       1.216197     -5.839572      8.011674
  H      -1.144121     -7.696481      7.436813
  H       0.520570     -7.870856      6.898533
  H      -0.918474     -7.069799      5.043667
  H       0.354285     -5.936443      5.423434
  N      -4.458702     -2.954326      4.709659
  N      -4.708977     -1.905035      5.275409
  H      -5.430132     -1.988457      6.066155
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.886355435879
  N      -3.162420     -3.925378      2.203027
  C      -2.473100     -4.952491      1.402399
  C      -2.316813     -6.256433      2.167623
  N      -3.543821     -6.540406      2.943868
  C      -4.730734     -6.833122      2.117110
  C      -5.963127     -6.607213      2.968661
  N      -5.835467     -5.354750      3.734555
  Mo     -4.012599     -4.551042      3.872197
  N      -2.867755     -5.469802      5.255663
  C      -3.388754     -6.841480      5.389006
  C      -3.320222     -7.546383      4.024060
  H      -4.431597     -6.811328      5.733426
  H      -2.822753     -7.413102      6.137255
  H      -4.080270     -8.335479      3.961020
  H      -2.341827     -8.018963      3.867560
  H      -6.832027     -6.593720      2.298872
  H      -6.110421     -7.458071      3.659266
  H      -4.733982     -6.133117      1.269504
  H      -4.702429     -7.861560      1.718517
  H      -1.459131     -4.613913      1.140167
  H      -2.999286     -5.125118      0.447747
  H      -1.500638     -6.158753      2.896396
  H      -2.074025     -7.088877      1.483060
  C      -2.233795      3.430977      2.750186
  C      -3.449225      3.470147      1.829429
  C      -4.733144      2.967663      2.477862
  O      -4.616580      1.606704      2.980913
  C      -4.658352      0.625484      2.035762
  O      -4.833747      0.809165      0.836313
  N      -4.446798     -0.588194      2.622467
  C      -4.456574     -1.816701      1.868274
  C      -3.063894     -2.525577      1.643148
  C      -2.784751     -2.498414      0.105729
  C      -1.304686     -2.421215     -0.289379
  C      -0.668903     -1.121608      0.230264
  C      -1.328391     -0.645732      1.540456
  C      -1.893367     -1.811802      2.354631
  C      -9.929209      0.448796      9.911817
  C      -9.980815     -0.791083      9.013268
  C      -8.586180     -1.267541      8.663595
  O      -8.713418     -2.518807      7.922279
  C      -7.612396     -2.949482      7.275517
  O      -6.548491     -2.311641      7.241459
  N      -7.848669     -4.147998      6.680763
  C      -6.876321     -4.856795      5.877829
  C      -7.109324     -4.808144      4.335857
  C      -8.370746     -5.658075      4.024345
  C      -9.057563     -5.280556      2.709618
  C      -9.643138     -3.854980      2.783430
  C      -8.857129     -2.980196      3.773830
  C      -7.374254     -3.362793      3.821831
  C      -2.240353      3.159909      6.620610
  C      -2.642158      1.742472      6.253800
  C      -1.440749      0.804857      6.249509
  O      -1.938753     -0.537135      6.021321
  C      -1.002867     -1.528389      5.989386
  O       0.200595     -1.371332      6.136097
  N      -1.623058     -2.727416      5.786818
  C      -0.891140     -3.936169      5.511970
  C      -1.600854     -5.215093      5.993086
  C      -1.968506     -5.085054      7.497860
  C      -0.732796     -4.999708      8.394102
  C       0.230479     -6.199834      8.191224
  C      -0.228632     -7.140355      7.070340
  C      -0.564669     -6.375471      5.789792
  H      -2.378299      4.066544      3.632378
  H      -1.333483      3.782643      2.223917
  H      -2.037086      2.410221      3.107507
  H      -3.261923      2.890427      0.918273
  H      -3.644404      4.504174      1.499468
  H      -5.578565      3.018458      1.770249
  H      -4.979634      3.548744      3.382518
  H      -4.407743     -0.615607      3.639463
  H      -4.897579     -1.579374      0.886665
  H      -5.127289     -2.538597      2.350831
  H      -3.304500     -3.325422     -0.394726
  H      -3.265262     -1.583739     -0.279557
  H      -1.221960     -2.472969     -1.384039
  H      -0.738378     -3.285020      0.093024
  H       0.410802     -1.280310      0.381608
  H      -0.763318     -0.331593     -0.528304
  H      -2.140651      0.064592      1.310446
  H      -0.598448     -0.091681      2.144549
  H      -1.093226     -2.556301      2.519843
  H      -2.216311     -1.476042      3.347608
  H      -9.377188      1.272364      9.434343
  H      -9.433550      0.222288     10.870665
  H     -10.940176      0.814464     10.132859
  H     -10.534721     -0.566077      8.084640
  H     -10.519720     -1.607370      9.520056
  H      -7.984358     -1.467809      9.566161
  H      -8.047421     -0.538583      8.045865
  H      -8.773481     -4.541126      6.820973
  H      -6.861446     -5.914642      6.187043
  H      -5.895002     -4.429530      6.110439
  H      -8.145776     -6.730498      4.083998
  H      -9.091441     -5.476183      4.838364
  H      -9.844603     -6.012727      2.474282
  H      -8.334490     -5.332991      1.880002
  H      -9.623676     -3.398564      1.782231
  H     -10.700993     -3.896210      3.086172
  H      -9.294647     -3.060703      4.780055
  H      -8.941733     -1.918854      3.494798
  H      -6.828031     -2.631182      4.428965
  H      -6.961206     -3.293456      2.802821
  H      -3.096810      3.838079      6.580329
  H      -1.482081      3.553422      5.928985
  H      -1.830498      3.192936      7.636783
  H      -3.376413      1.357131      6.977213
  H      -3.124224      1.729960      5.262199
  H      -0.895049      0.828721      7.217496
  H      -0.726732      1.055554      5.444591
  H      -2.598461     -2.729700      5.520084
  H       0.069470     -3.862745      6.041455
  H      -0.643253     -4.034668      4.434735
  H      -2.598398     -4.193629      7.627544
  H      -2.579697     -5.954792      7.784652
  H      -0.211667     -4.050008      8.199770
  H      -1.067056     -4.942512      9.443754
  H       0.324847     -6.773776      9.122388
  H       1.235936     -5.832715      7.955670
  H      -1.100710     -7.720687      7.409105
  H       0.555258     -7.880186      6.849815
  H      -0.907075     -7.073152      5.011622
  H       0.361891     -5.933987      5.395469
  N      -4.463515     -2.978358      4.723902
  N      -4.726847     -1.926039      5.279186
  H      -5.450345     -2.005640      6.063638
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.887347393364
  N      -3.175622     -3.930197      2.196129
  C      -2.513836     -4.959897      1.376473
  C      -2.345869     -6.262463      2.138178
  N      -3.562025     -6.545786      2.930560
  C      -4.758848     -6.841569      2.117934
  C      -5.980838     -6.611784      2.982694
  N      -5.845043     -5.355384      3.740201
  Mo     -4.019289     -4.556873      3.868128
  N      -2.870619     -5.476371      5.242929
  C      -3.388192     -6.850596      5.373984
  C      -3.324812     -7.552906      4.006393
  H      -4.430747     -6.823995      5.723788
  H      -2.816949     -7.422988      6.118369
  H      -4.079498     -8.347896      3.945246
  H      -2.343392     -8.017658      3.842230
  H      -6.860629     -6.602716      2.323383
  H      -6.119327     -7.458580      3.678770
  H      -4.772339     -6.145753      1.268333
  H      -4.735130     -7.871254      1.722306
  H      -1.505563     -4.628822      1.087911
  H      -3.066747     -5.129304      0.435810
  H      -1.520138     -6.162945      2.856154
  H      -2.112279     -7.095075      1.450955
  C      -2.228421      3.467284      2.692920
  C      -3.457932      3.481612      1.784337
  C      -4.727142      2.983418      2.451548
  O      -4.594593      1.626592      2.962914
  C      -4.640269      0.636851      2.024886
  O      -4.818546      0.812280      0.825034
  N      -4.433303     -0.574136      2.621634
  C      -4.452426     -1.804780      1.874300
  C      -3.061131     -2.519296      1.655139
  C      -2.770867     -2.463606      0.121256
  C      -1.291247     -2.375130     -0.261749
  C      -0.655317     -1.083580      0.294547
  C      -1.318576     -0.636056      1.611736
  C      -1.891360     -1.823495      2.392965
  C      -9.938725      0.447849      9.906269
  C      -9.992194     -0.799732      9.021204
  C      -8.597487     -1.268675      8.662072
  O      -8.723821     -2.516719      7.924455
  C      -7.622923     -2.942015      7.276113
  O      -6.558033     -2.307396      7.242045
  N      -7.856832     -4.137706      6.686850
  C      -6.883166     -4.844070      5.885160
  C      -7.119516     -4.811711      4.342016
  C      -8.368938     -5.681016      4.039634
  C      -9.055554     -5.330867      2.717051
  C      -9.662575     -3.914388      2.772059
  C      -8.890395     -3.014954      3.752578
  C      -7.402889     -3.377251      3.809673
  C      -2.184376      3.152145      6.640435
  C      -2.588251      1.728615      6.275527
  C      -1.396934      0.792750      6.251256
  O      -1.905047     -0.543326      6.021044
  C      -0.978954     -1.540603      5.980973
  O       0.224819     -1.392492      6.131918
  N      -1.604187     -2.733793      5.767887
  C      -0.882618     -3.946758      5.496182
  C      -1.601818     -5.220262      5.981470
  C      -1.980037     -5.077648      7.480730
  C      -0.748045     -4.977881      8.382204
  C       0.228719     -6.164501      8.189297
  C      -0.231560     -7.123425      7.090807
  C      -0.565260     -6.383212      5.796485
  H      -2.374304      4.112264      3.577524
  H      -1.337901      3.827085      2.156808
  H      -2.009551      2.449925      3.048565
  H      -3.274083      2.884554      0.876624
  H      -3.670118      4.511294      1.446183
  H      -5.580836      3.021733      1.756326
  H      -4.964284      3.577618      3.351055
  H      -4.390362     -0.597113      3.638440
  H      -4.893521     -1.571243      0.893676
  H      -5.127538     -2.521235      2.361725
  H      -3.286677     -3.281854     -0.401109
  H      -3.248074     -1.543790     -0.247525
  H      -1.202127     -2.404125     -1.357475
  H      -0.730674     -3.247729      0.104759
  H       0.419638     -1.246182      0.449778
  H      -0.741909     -0.275033     -0.445054
  H      -2.124915      0.080378      1.392094
  H      -0.592051     -0.094731      2.237700
  H      -1.098483     -2.575864      2.544642
  H      -2.213528     -1.509180      3.392563
  H      -9.394910      1.269232      9.415104
  H      -9.434158      0.234395     10.861838
  H     -10.950439      0.808080     10.134106
  H     -10.555382     -0.589041      8.095593
  H     -10.522208     -1.613758      9.542951
  H      -7.989845     -1.462802      9.558626
  H      -8.065395     -0.540086      8.039198
  H      -8.780429     -4.533673      6.830226
  H      -6.860661     -5.899042      6.202762
  H      -5.905179     -4.410812      6.116401
  H      -8.129152     -6.749910      4.113818
  H      -9.094498     -5.496959      4.849219
  H      -9.830315     -6.076892      2.487522
  H      -8.328701     -5.382456      1.891035
  H      -9.650046     -3.471644      1.764529
  H     -10.719599     -3.967213      3.075272
  H      -9.329098     -3.085321      4.759312
  H      -8.988085     -1.959461      3.458049
  H      -6.868710     -2.631511      4.407534
  H      -6.990017     -3.316695      2.790520
  H      -3.048337      3.830612      6.605145
  H      -1.432875      3.548532      5.944016
  H      -1.763934      3.191194      7.657518
  H      -3.317727      1.341334      7.002681
  H      -3.078730      1.716737      5.289619
  H      -0.842310      0.805646      7.201129
  H      -0.696421      1.054225      5.443486
  H      -2.582801     -2.726395      5.507273
  H       0.077203     -3.882833      6.024068
  H      -0.635795     -4.045353      4.420775
  H      -2.616165     -4.190479      7.597220
  H      -2.590180     -5.945419      7.772626
  H      -0.232235     -4.025789      8.188796
  H      -1.090870     -4.923001      9.426606
  H       0.339952     -6.720672      9.127240
  H       1.229116     -5.790006      7.934227
  H      -1.107680     -7.693786      7.439910
  H       0.553243     -7.867464      6.886840
  H      -0.909203     -7.091463      5.035220
  H       0.363637     -5.952646      5.391146
  N      -4.453369     -2.988052      4.730610
  N      -4.702085     -1.941825      5.297531
  H      -5.427713     -2.025059      6.078886
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.886893583532
  N      -3.186317     -3.933867      2.182599
  C      -2.553229     -4.969627      1.348353
  C      -2.370754     -6.268427      2.109748
  N      -3.574643     -6.551032      2.919138
  C      -4.777179     -6.852115      2.120256
  C      -5.988726     -6.623475      2.996198
  N      -5.852240     -5.363658      3.747766
  Mo     -4.022212     -4.564391      3.860201
  N      -2.858542     -5.477566      5.223608
  C      -3.383905     -6.849685      5.363035
  C      -3.325610     -7.555162      3.995848
  H      -4.427469     -6.816742      5.717713
  H      -2.813591     -7.423195      6.107019
  H      -4.076089     -8.356029      3.940460
  H      -2.342135     -8.013142      3.826353
  H      -6.873277     -6.619020      2.344978
  H      -6.117854     -7.471617      3.696085
  H      -4.802152     -6.159276      1.268374
  H      -4.753861     -7.883094      1.728649
  H      -1.552047     -4.645026      1.030120
  H      -3.131273     -5.141766      0.425713
  H      -1.534492     -6.166509      2.814434
  H      -2.147660     -7.101912      1.421225
  C      -2.213529      3.484806      2.757287
  C      -3.445203      3.517665      1.854645
  C      -4.713341      2.971025      2.510914
  O      -4.577726      1.604814      2.985044
  C      -4.622137      0.632783      2.030789
  O      -4.794522      0.823944      0.834022
  N      -4.432976     -0.579389      2.623178
  C      -4.458505     -1.808712      1.881404
  C      -3.070480     -2.517567      1.654578
  C      -2.760962     -2.444218      0.123493
  C      -1.273000     -2.361561     -0.235481
  C      -0.640512     -1.078485      0.335311
  C      -1.342420     -0.633003      1.636735
  C      -1.919248     -1.817144      2.408688
  C      -9.935118      0.511733      9.861697
  C     -10.000173     -0.738666      8.991703
  C      -8.610775     -1.216086      8.622781
  O      -8.746626     -2.479715      7.902477
  C      -7.642926     -2.915334      7.258120
  O      -6.572196     -2.296537      7.239402
  N      -7.862794     -4.130009      6.687715
  C      -6.879768     -4.838322      5.894873
  C      -7.124012     -4.828946      4.352906
  C      -8.353514     -5.728869      4.065036
  C      -9.046599     -5.416757      2.737076
  C      -9.688395     -4.017938      2.774452
  C      -8.936077     -3.084665      3.739802
  C      -7.443033     -3.411632      3.799302
  C      -2.145233      3.169064      6.640352
  C      -2.555072      1.737606      6.260000
  C      -1.364308      0.793124      6.244549
  O      -1.884665     -0.537949      6.004502
  C      -0.964663     -1.539612      5.963226
  O       0.242313     -1.398069      6.129534
  N      -1.595654     -2.728026      5.736100
  C      -0.879297     -3.945065      5.466870
  C      -1.592904     -5.214828      5.958045
  C      -1.972173     -5.064978      7.454833
  C      -0.743040     -4.971912      8.370115
  C       0.238162     -6.157243      8.179651
  C      -0.226039     -7.120064      7.077140
  C      -0.555475     -6.378277      5.776290
  H      -2.356762      4.086821      3.664265
  H      -1.328029      3.882666      2.228310
  H      -1.989700      2.459325      3.075824
  H      -3.265269      2.966290      0.923456
  H      -3.656679      4.554119      1.557094
  H      -5.565547      3.018313      1.828403
  H      -4.945483      3.523873      3.422006
  H      -4.392804     -0.614162      3.639461
  H      -4.909421     -1.577982      0.917900
  H      -5.127648     -2.521976      2.379053
  H      -3.272413     -3.255434     -0.416721
  H      -3.228686     -1.516619     -0.243990
  H      -1.161382     -2.387791     -1.331208
  H      -0.721705     -3.236829      0.139853
  H       0.434934     -1.250468      0.522442
  H      -0.699540     -0.266442     -0.410231
  H      -2.150814      0.070419      1.401207
  H      -0.637026     -0.084299      2.273296
  H      -1.121806     -2.559561      2.572336
  H      -2.264578     -1.501776      3.403336
  H      -9.392475      1.324045      9.358689
  H      -9.425592      0.305420     10.809058
  H     -10.944649      0.873609     10.098756
  H     -10.564219     -0.537777      8.072303
  H     -10.531644     -1.539820      9.527148
  H      -7.995355     -1.395129      9.522384
  H      -8.079091     -0.494134      7.975489
  H      -8.781282     -4.539638      6.842654
  H      -6.844456     -5.889902      6.224438
  H      -5.906876     -4.391791      6.125376
  H      -8.089235     -6.791032      4.154504
  H      -9.081739     -5.547852      4.872418
  H      -9.800951     -6.183942      2.516812
  H      -8.318460     -5.461274      1.912467
  H      -9.692316     -3.592031      1.760651
  H     -10.740094     -4.092360      3.083036
  H      -9.369468     -3.146696      4.748198
  H      -9.058252     -2.037567      3.429177
  H      -6.927499     -2.644855      4.382660
  H      -7.037642     -3.360300      2.778208
  H      -3.017586      3.840685      6.623375
  H      -1.397566      3.576130      5.945174
  H      -1.708271      3.211444      7.648592
  H      -3.304977      1.363814      6.982384
  H      -3.037695      1.720792      5.262711
  H      -0.820997      0.799847      7.199085
  H      -0.649875      1.048900      5.445239
  H      -2.575359     -2.714942      5.476494
  H       0.077320     -3.878533      5.989700
  H      -0.634191     -4.048238      4.393731
  H      -2.604203     -4.173036      7.563389
  H      -2.590570     -5.929450      7.745954
  H      -0.224714     -4.015204      8.190058
  H      -1.094687     -4.927003      9.410197
  H       0.355137     -6.717668      9.123698
  H       1.244241     -5.773848      7.922216
  H      -1.108189     -7.690550      7.424778
  H       0.557469     -7.866751      6.877881
  H      -0.900425     -7.086630      5.011479
  H       0.376813     -5.946274      5.372606
  N      -4.445911     -2.992778      4.725496
  N      -4.703757     -1.937864      5.276775
  H      -5.449343     -2.001611      6.046644
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.888182194807
  N      -3.191317     -3.937169      2.191121
  C      -2.578125     -4.970504      1.337753
  C      -2.379807     -6.271251      2.094123
  N      -3.575059     -6.561258      2.916710
  C      -4.784559     -6.869363      2.129797
  C      -5.990977     -6.641868      3.014459
  N      -5.853089     -5.376115      3.757785
  Mo     -4.023584     -4.576954      3.867245
  N      -2.853678     -5.493521      5.221932
  C      -3.371217     -6.868607      5.357381
  C      -3.310084     -7.567338      3.988595
  H      -4.413075     -6.843557      5.712186
  H      -2.797833     -7.442353      6.098769
  H      -4.049417     -8.377265      3.932391
  H      -2.321571     -8.011764      3.814737
  H      -6.878241     -6.644813      2.369229
  H      -6.112384     -7.486937      3.719209
  H      -4.820357     -6.178886      1.276249
  H      -4.759602     -7.901308      1.740450
  H      -1.584796     -4.645989      0.995077
  H      -3.179853     -5.139103      0.428152
  H      -1.537144     -6.164204      2.790551
  H      -2.158669     -7.103008      1.402509
  C      -2.220368      3.475278      2.664882
  C      -3.459043      3.484237      1.765380
  C      -4.723359      2.981651      2.444800
  O      -4.592009      1.626208      2.957603
  C      -4.642447      0.636616      2.022600
  O      -4.820262      0.809159      0.822741
  N      -4.445296     -0.570226      2.628122
  C      -4.461456     -1.808364      1.894375
  C      -3.068676     -2.516409      1.675066
  C      -2.747987     -2.430362      0.147067
  C      -1.258272     -2.336439     -0.201009
  C      -0.634609     -1.056073      0.387962
  C      -1.341059     -0.627152      1.692325
  C      -1.919643     -1.824002      2.444375
  C     -10.006230      0.488511      9.838245
  C     -10.047560     -0.772487      8.978266
  C      -8.649543     -1.233384      8.621428
  O      -8.763122     -2.498929      7.905209
  C      -7.652675     -2.930526      7.270922
  O      -6.589438     -2.297177      7.245308
  N      -7.866916     -4.143140      6.699644
  C      -6.881191     -4.844140      5.905084
  C      -7.122137     -4.824205      4.362941
  C      -8.375210     -5.691951      4.073580
  C      -9.063627     -5.351885      2.749714
  C      -9.670729     -3.936006      2.797938
  C      -8.890181     -3.027405      3.763571
  C      -7.404425     -3.394136      3.817675
  C      -2.120949      3.153289      6.662003
  C      -2.546831      1.730829      6.287824
  C      -1.362592      0.783608      6.264467
  O      -1.884320     -0.546906      6.019804
  C      -0.961512     -1.549968      5.976568
  O       0.244524     -1.409464      6.138780
  N      -1.593627     -2.736061      5.739290
  C      -0.875609     -3.952692      5.467507
  C      -1.585816     -5.228675      5.954954
  C      -1.956517     -5.086769      7.455059
  C      -0.723782     -4.980069      8.356404
  C       0.277235     -6.144936      8.139911
  C      -0.191740     -7.120248      7.054739
  C      -0.546019     -6.387804      5.759984
  H      -2.359406      4.127997      3.539210
  H      -1.343451      3.826062      2.112407
  H      -1.988744      2.462863      3.036316
  H      -3.279028      2.888542      0.855888
  H      -3.679669      4.512715      1.425532
  H      -5.580203      3.023246      1.759843
  H      -4.949429      3.567119      3.343111
  H      -4.396777     -0.591379      3.646774
  H      -4.909818     -1.589591      0.918952
  H      -5.130269     -2.517123      2.396998
  H      -3.249318     -3.239658     -0.404698
  H      -3.219227     -1.504528     -0.214105
  H      -1.139305     -2.353923     -1.296278
  H      -0.707003     -3.211816      0.169245
  H       0.437047     -1.224641      0.574835
  H      -0.695071     -0.238887     -0.345382
  H      -2.148194      0.077373      1.460885
  H      -0.641463     -0.083893      2.343728
  H      -1.123892     -2.569124      2.599703
  H      -2.264280     -1.521842      3.442135
  H      -9.480166      1.309485      9.328410
  H      -9.487610      0.300028     10.791058
  H     -11.023044      0.833491     10.068130
  H     -10.613500     -0.585683      8.054199
  H     -10.567238     -1.578409      9.515447
  H      -8.036376     -1.402904      9.521041
  H      -8.127837     -0.507572      7.980906
  H      -8.784276     -4.553163      6.850429
  H      -6.845786     -5.897501      6.227604
  H      -5.910224     -4.396075      6.141215
  H      -8.139275     -6.761054      4.157910
  H      -9.098067     -5.496757      4.882642
  H      -9.838025     -6.099408      2.525915
  H      -8.337858     -5.407984      1.922850
  H      -9.668609     -3.502777      1.786600
  H     -10.723854     -3.987022      3.111864
  H      -9.323032     -3.083275      4.773144
  H      -8.985318     -1.975466      3.456671
  H      -6.866135     -2.643653      4.405330
  H      -6.996697     -3.346375      2.796267
  H      -2.982498      3.836209      6.645255
  H      -1.368201      3.547834      5.961657
  H      -1.684200      3.188172      7.671211
  H      -3.288287      1.357400      7.013380
  H      -3.036984      1.721402      5.302196
  H      -0.815710      0.787610      7.219198
  H      -0.649542      1.042360      5.465044
  H      -2.572657     -2.717723      5.479078
  H       0.084077     -3.885343      5.990812
  H      -0.628485     -4.054578      4.392340
  H      -2.597620     -4.202187      7.573615
  H      -2.560061     -5.958420      7.749045
  H      -0.228615     -4.014015      8.180956
  H      -1.066386     -4.951742      9.401289
  H       0.434113     -6.695459      9.078901
  H       1.261072     -5.744092      7.851585
  H      -1.060312     -7.693935      7.418699
  H       0.594424     -7.861291      6.846429
  H      -0.896935     -7.100991      5.002693
  H       0.374415     -5.953456      5.340850
  N      -4.444823     -3.008902      4.741504
  N      -4.697745     -1.959839      5.306906
  H      -5.448008     -2.027365      6.070306
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.887957429476
  N      -3.198333     -3.930515      2.196864
  C      -2.606943     -4.958968      1.323391
  C      -2.399154     -6.265446      2.066646
  N      -3.584275     -6.562219      2.902316
  C      -4.802793     -6.871961      2.127311
  C      -6.000781     -6.643522      3.024721
  N      -5.855153     -5.376350      3.762919
  Mo     -4.026439     -4.582246      3.866657
  N      -2.848847     -5.501081      5.209763
  C      -3.357005     -6.878460      5.339498
  C      -3.301321     -7.570365      3.966970
  H      -4.395879     -6.861836      5.700259
  H      -2.775180     -7.452274      6.075008
  H      -4.033432     -8.387161      3.912542
  H      -2.308687     -8.004478      3.783301
  H      -6.898329     -6.649377      2.389070
  H      -6.112921     -7.484451      3.733672
  H      -4.848761     -6.182401      1.273535
  H      -4.780761     -7.904195      1.737293
  H      -1.620778     -4.635051      0.961890
  H      -3.229987     -5.117352      0.424119
  H      -1.548069     -6.161969      2.754547
  H      -2.185072     -7.092544      1.365874
  C      -2.242884      3.480734      2.655684
  C      -3.489764      3.519762      1.781749
  C      -4.750774      3.005348      2.462647
  O      -4.598754      1.651137      2.970376
  C      -4.637768      0.653105      2.030296
  O      -4.821297      0.818908      0.829323
  N      -4.439998     -0.554081      2.636366
  C      -4.459719     -1.793414      1.904484
  C      -3.067514     -2.508496      1.692430
  C      -2.740980     -2.419542      0.171038
  C      -1.248979     -2.348833     -0.167692
  C      -0.605563     -1.078297      0.423058
  C      -1.308359     -0.637354      1.718488
  C      -1.911703     -1.832039      2.467543
  C     -10.034540      0.473473      9.820587
  C     -10.064884     -0.805212      8.978514
  C      -8.661511     -1.244383      8.615866
  O      -8.762182     -2.511820      7.910114
  C      -7.655061     -2.925251      7.267501
  O      -6.606014     -2.264426      7.212584
  N      -7.867472     -4.139351      6.705078
  C      -6.882195     -4.839873      5.912297
  C      -7.122624     -4.824069      4.370953
  C      -8.377324     -5.690960      4.085157
  C      -9.062015     -5.355627      2.757575
  C      -9.668056     -3.938323      2.798465
  C      -8.888398     -3.026770      3.762665
  C      -7.401838     -3.394418      3.823196
  C      -2.075316      3.151185      6.591503
  C      -2.516559      1.732528      6.264253
  C      -1.342951      0.773795      6.250911
  O      -1.865863     -0.556582      6.020934
  C      -0.948571     -1.560495      5.975516
  O       0.253574     -1.423053      6.138800
  N      -1.580752     -2.743828      5.734886
  C      -0.866833     -3.960009      5.463854
  C      -1.583470     -5.234505      5.950124
  C      -1.967238     -5.086726      7.446048
  C      -0.738881     -4.972337      8.354330
  C       0.272052     -6.126785      8.145305
  C      -0.190320     -7.112148      7.071432
  C      -0.539576     -6.391256      5.769441
  H      -2.363888      4.084284      3.570537
  H      -1.365522      3.878145      2.112871
  H      -2.021660      2.451812      2.957314
  H      -3.333550      2.947243      0.858162
  H      -3.694893      4.555712      1.475246
  H      -5.615095      3.029092      1.771444
  H      -4.989923      3.603743      3.368902
  H      -4.382411     -0.569527      3.650143
  H      -4.904890     -1.575578      0.919923
  H      -5.137198     -2.495398      2.408714
  H      -3.251500     -3.218963     -0.380722
  H      -3.197440     -1.482626     -0.189784
  H      -1.128240     -2.364510     -1.258087
  H      -0.713320     -3.238539      0.205630
  H       0.462142     -1.267398      0.615983
  H      -0.649865     -0.256397     -0.310075
  H      -2.104745      0.089345      1.475922
  H      -0.601235     -0.108301      2.376174
  H      -1.125428     -2.592567      2.631615
  H      -2.254952     -1.529268      3.459873
  H      -9.518814      1.291823      9.294939
  H      -9.510619      0.306485     10.776273
  H     -11.052639      0.814588     10.048577
  H     -10.647633     -0.641684      8.052872
  H     -10.565308     -1.616722      9.533800
  H      -8.036939     -1.397945      9.507822
  H      -8.159626     -0.515602      7.969974
  H      -8.781808     -4.550151      6.860963
  H      -6.844377     -5.891281      6.239699
  H      -5.913021     -4.391546      6.149162
  H      -8.143997     -6.760212      4.177163
  H      -9.101985     -5.487816      4.890962
  H      -9.837024     -6.103654      2.534520
  H      -8.333843     -5.415350      1.932968
  H      -9.663456     -3.508559      1.784987
  H     -10.723133     -3.987144      3.110866
  H      -9.324591     -3.078327      4.771841
  H      -8.981660     -1.975768      3.450986
  H      -6.864254     -2.643706      4.413156
  H      -6.988900     -3.347980      2.803248
  H      -2.919425      3.853181      6.562053
  H      -1.330875      3.513894      5.870777
  H      -1.633328      3.194614      7.599891
  H      -3.242200      1.375174      7.005473
  H      -3.016820      1.714912      5.286433
  H      -0.793450      0.781881      7.208889
  H      -0.631682      1.022888      5.446452
  H      -2.559931     -2.716498      5.477820
  H       0.095320     -3.898295      5.990627
  H      -0.619965     -4.059536      4.388161
  H      -2.609943     -4.203161      7.554091
  H      -2.574120     -5.955612      7.741515
  H      -0.247778     -4.003793      8.181367
  H      -1.088825     -4.948275      9.396449
  H       0.436991     -6.664953      9.086902
  H       1.250436     -5.719774      7.848461
  H      -1.059885     -7.683231      7.437287
  H       0.599816     -7.851712      6.872971
  H      -0.884663     -7.108956      5.016431
  H       0.383751     -5.957868      5.350919
  N      -4.443602     -3.021559      4.748226
  N      -4.690210     -1.980725      5.321645
  H      -5.433454     -2.060489      6.085948
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.888978120851
  N      -3.208582     -3.931594      2.194496
  C      -2.646137     -4.961071      1.302372
  C      -2.422001     -6.268174      2.039195
  N      -3.593067     -6.569498      2.893630
  C      -4.819927     -6.887259      2.135707
  C      -6.007717     -6.660691      3.047270
  N      -5.861221     -5.387404      3.772337
  Mo     -4.030657     -4.592541      3.866051
  N      -2.840949     -5.510218      5.197744
  C      -3.348070     -6.887991      5.328968
  C      -3.291734     -7.576391      3.955686
  H      -4.386609     -6.873129      5.691496
  H      -2.765387     -7.462317      6.062966
  H      -4.012917     -8.403206      3.903968
  H      -2.294628     -7.996023      3.766550
  H      -6.912364     -6.677637      2.423515
  H      -6.105468     -7.496790      3.764890
  H      -4.880341     -6.201486      1.279143
  H      -4.797734     -7.920875      1.750279
  H      -1.670118     -4.640747      0.911564
  H      -3.295144     -5.117035      0.421886
  H      -1.559992     -6.163412      2.713011
  H      -2.217479     -7.093431      1.333665
  C      -2.212082      3.472616      2.638080
  C      -3.459614      3.497665      1.750623
  C      -4.719628      3.001757      2.441660
  O      -4.589220      1.648165      2.957420
  C      -4.652137      0.653559      2.029561
  O      -4.835059      0.819329      0.829418
  N      -4.456203     -0.551137      2.638794
  C      -4.468366     -1.795555      1.914394
  C      -3.073897     -2.503588      1.704140
  C      -2.727428     -2.395547      0.184574
  C      -1.230252     -2.307450     -0.133606
  C      -0.607426     -1.037553      0.478562
  C      -1.328985     -0.618147      1.773241
  C      -1.930753     -1.826195      2.499781
  C     -10.062863      0.484554      9.799610
  C     -10.093258     -0.802574      8.971335
  C      -8.689805     -1.237392      8.603203
  O      -8.785791     -2.512170      7.906203
  C      -7.674535     -2.925273      7.267572
  O      -6.628566     -2.261370      7.215514
  N      -7.874539     -4.147376      6.712739
  C      -6.882255     -4.842797      5.921903
  C      -7.125562     -4.831723      4.381012
  C      -8.379410     -5.700579      4.098620
  C      -9.064151     -5.370450      2.769974
  C      -9.673755     -3.955413      2.808426
  C      -8.893459     -3.038371      3.767120
  C      -7.407229     -3.404718      3.827423
  C      -2.040022      3.155172      6.593252
  C      -2.495032      1.738228      6.260844
  C      -1.326449      0.769275      6.253722
  O      -1.857829     -0.557878      6.019566
  C      -0.943031     -1.564537      5.971355
  O       0.261708     -1.431341      6.141825
  N      -1.579245     -2.744119      5.720195
  C      -0.867343     -3.962120      5.448301
  C      -1.578015     -5.238017      5.936598
  C      -1.962042     -5.093433      7.433645
  C      -0.736803     -4.969450      8.345623
  C       0.292203     -6.105678      8.121541
  C      -0.170022     -7.103284      7.056996
  C      -0.531691     -6.392394      5.753455
  H      -2.342543      4.102520      3.534621
  H      -1.333410      3.845251      2.086073
  H      -1.982432      2.452168      2.978095
  H      -3.295786      2.905325      0.837556
  H      -3.672659      4.529391      1.419277
  H      -5.582659      3.045662      1.763835
  H      -4.935755      3.592752      3.340799
  H      -4.394812     -0.563610      3.655537
  H      -4.916214     -1.588171      0.932234
  H      -5.140423     -2.493700      2.426270
  H      -3.222129     -3.194061     -0.386677
  H      -3.187843     -1.461141     -0.171197
  H      -1.090018     -2.316866     -1.225349
  H      -0.692799     -3.191374      0.241813
  H       0.457561     -1.216924      0.679509
  H      -0.651555     -0.211864     -0.244406
  H      -2.126140      0.101239      1.532659
  H      -0.635143     -0.090082      2.446012
  H      -1.141356     -2.580215      2.659300
  H      -2.285968     -1.537021      3.495535
  H      -9.550501      1.297570      9.262874
  H      -9.537070      0.328753     10.753112
  H     -11.080733      0.825331     10.029688
  H     -10.680567     -0.652891      8.048032
  H     -10.587389     -1.609823      9.540126
  H      -8.059958     -1.379967      9.494591
  H      -8.194227     -0.508871      7.947167
  H      -8.785077     -4.566942      6.872623
  H      -6.836886     -5.893876      6.250220
  H      -5.916253     -4.385994      6.160705
  H      -8.144873     -6.769061      4.194099
  H      -9.103896     -5.495155      4.903496
  H      -9.836862     -6.120664      2.547834
  H      -8.335442     -5.429743      1.945958
  H      -9.674421     -3.529462      1.793713
  H     -10.726809     -4.006467      3.124798
  H      -9.327627     -3.084870      4.776995
  H      -8.987641     -1.989257      3.450314
  H      -6.870372     -2.651154      4.413255
  H      -6.996282     -3.362846      2.806897
  H      -2.882006      3.859647      6.574531
  H      -1.295669      3.516371      5.870186
  H      -1.588608      3.195828      7.595683
  H      -3.234796      1.393943      7.000749
  H      -2.989964      1.721137      5.274683
  H      -0.782008      0.773199      7.212535
  H      -0.610220      1.011557      5.453129
  H      -2.558806     -2.711472      5.463070
  H       0.095012     -3.897464      5.971922
  H      -0.622073     -4.063692      4.372167
  H      -2.612140     -4.215307      7.543608
  H      -2.562198     -5.968542      7.727728
  H      -0.260923     -3.988986      8.186738
  H      -1.089233     -4.966149      9.389336
  H       0.485865     -6.637055      9.062809
  H       1.256275     -5.680438      7.804416
  H      -1.033632     -7.677491      7.432106
  H       0.623127     -7.839097      6.857962
  H      -0.879490     -7.115667      5.007165
  H       0.385800     -5.958831      5.324935
  N      -4.441565     -3.031732      4.753762
  N      -4.691451     -1.989162      5.326053
  H      -5.447109     -2.060914      6.081332
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.888862968125
  N      -3.199947     -3.941573      2.196986
  C      -2.669354     -4.976328      1.288987
  C      -2.434067     -6.283880      2.021018
  N      -3.593189     -6.585532      2.893175
  C      -4.826042     -6.914462      2.151352
  C      -6.005323     -6.684176      3.070509
  N      -5.860251     -5.397659      3.774849
  Mo     -4.026391     -4.605090      3.869132
  N      -2.831948     -5.523209      5.193737
  C      -3.340427     -6.903497      5.325869
  C      -3.278184     -7.590736      3.953530
  H      -4.380905     -6.889534      5.686613
  H      -2.760956     -7.478495      6.061160
  H      -3.986875     -8.428058      3.901630
  H      -2.276615     -7.995354      3.763181
  H      -6.911807     -6.715735      2.455743
  H      -6.092252     -7.513031      3.799355
  H      -4.897441     -6.236602      1.290717
  H      -4.802001     -7.951005      1.775345
  H      -1.704310     -4.662843      0.867359
  H      -3.344593     -5.129612      0.430354
  H      -1.562405     -6.178584      2.680862
  H      -2.241191     -7.109118      1.313494
  C      -2.255120      3.509642      2.605438
  C      -3.510893      3.514386      1.734584
  C      -4.762891      2.995724      2.431174
  O      -4.604457      1.645987      2.949040
  C      -4.654924      0.640519      2.022951
  O      -4.847496      0.793851      0.822856
  N      -4.455533     -0.559468      2.643167
  C      -4.464952     -1.807606      1.927708
  C      -3.071014     -2.511781      1.709950
  C      -2.719902     -2.392189      0.193866
  C      -1.218132     -2.313782     -0.109381
  C      -0.596947     -1.048577      0.505786
  C      -1.348061     -0.626152      1.785956
  C      -1.942545     -1.827375      2.508962
  C     -10.090384      0.517272      9.765696
  C     -10.113758     -0.765738      8.942934
  C      -8.709833     -1.203886      8.580336
  O      -8.801270     -2.487796      7.890176
  C      -7.683958     -2.916605      7.263378
  O      -6.628768     -2.271507      7.228701
  N      -7.878453     -4.140669      6.709596
  C      -6.880594     -4.834990      5.922993
  C      -7.122565     -4.827435      4.380586
  C      -8.385638     -5.682764      4.099955
  C      -9.064123     -5.348284      2.769484
  C      -9.659966     -3.927497      2.805299
  C      -8.869200     -3.015315      3.759571
  C      -7.387987     -3.398725      3.820526
  C      -2.025606      3.146736      6.663415
  C      -2.478280      1.719805      6.310544
  C      -1.307602      0.761579      6.284080
  O      -1.844341     -0.561308      6.027479
  C      -0.928001     -1.571709      5.973803
  O       0.279774     -1.441287      6.135832
  N      -1.571127     -2.749230      5.716568
  C      -0.861998     -3.969851      5.438706
  C      -1.566992     -5.249397      5.929827
  C      -1.940480     -5.106574      7.427544
  C      -0.711451     -4.978458      8.331679
  C       0.328421     -6.104790      8.092143
  C      -0.143858     -7.112620      7.038512
  C      -0.522956     -6.406345      5.736552
  H      -2.381157      4.142905      3.495746
  H      -1.398609      3.889032      2.040866
  H      -2.003294      2.493608      2.945453
  H      -3.346441      2.925545      0.816832
  H      -3.738609      4.542818      1.410909
  H      -5.629693      3.013276      1.753214
  H      -4.991949      3.590988      3.329736
  H      -4.372084     -0.566886      3.657667
  H      -4.920632     -1.606474      0.953854
  H      -5.130237     -2.504520      2.448969
  H      -3.213980     -3.183489     -0.387488
  H      -3.173733     -1.450907     -0.157505
  H      -1.063433     -2.327119     -1.198848
  H      -0.688341     -3.198184      0.276926
  H       0.468386     -1.235669      0.731168
  H      -0.621314     -0.223492     -0.224653
  H      -2.149500      0.077830      1.533700
  H      -0.675141     -0.089169      2.465680
  H      -1.147351     -2.570490      2.675899
  H      -2.312158     -1.533551      3.499076
  H      -9.592494      1.335810      9.223157
  H      -9.550668      0.369636     10.714197
  H     -11.112662      0.842503     10.000878
  H     -10.692095     -0.616185      8.023952
  H     -10.610173     -1.565108      9.506322
  H      -8.082507     -1.338959      9.477070
  H      -8.213496     -0.477347      7.917552
  H      -8.787587     -4.563683      6.871458
  H      -6.832855     -5.885901      6.251543
  H      -5.916425     -4.374168      6.167283
  H      -8.163728     -6.753326      4.199341
  H      -9.108862     -5.466393      4.902468
  H      -9.843539     -6.090960      2.547142
  H      -8.334125     -5.415920      1.947048
  H      -9.658715     -3.504213      1.789901
  H     -10.712100     -3.968272      3.123858
  H      -9.303011     -3.052948      4.769373
  H      -8.951105     -1.966701      3.438113
  H      -6.842945     -2.648610      4.402221
  H      -6.977165     -3.366483      2.799880
  H      -2.883287      3.839301      6.662661
  H      -1.282282      3.524423      5.942291
  H      -1.560114      3.192089      7.661184
  H      -3.220504      1.367447      7.046325
  H      -2.978643      1.700961      5.331782
  H      -0.766817      0.754023      7.235839
  H      -0.587817      1.021673      5.492881
  H      -2.550027     -2.706364      5.455673
  H       0.103803     -3.902425      5.950651
  H      -0.624167     -4.076364      4.360546
  H      -2.594195     -4.230184      7.543606
  H      -2.531568     -5.985861      7.723716
  H      -0.248930     -3.994411      8.176222
  H      -1.056881     -4.984521      9.374865
  H       0.550464     -6.630704      9.032642
  H       1.280723     -5.667501      7.752818
  H      -1.001809     -7.686520      7.425209
  H       0.647911     -7.848966      6.834428
  H      -0.880777     -7.133780      4.996595
  H       0.387268     -5.974598      5.294683
  N      -4.426648     -3.039564      4.760919
  N      -4.674000     -1.998505      5.345504
  H      -5.444706     -2.062805      6.091274
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.889654545827
  N      -3.219414     -3.929179      2.197734
  C      -2.717729     -4.958899      1.268431
  C      -2.465085     -6.269967      1.987048
  N      -3.607980     -6.580586      2.876590
  C      -4.848536     -6.910569      2.148897
  C      -6.016235     -6.686087      3.083525
  N      -5.867449     -5.400745      3.789259
  Mo     -4.033988     -4.607597      3.868239
  N      -2.822161     -5.525031      5.176656
  C      -3.329114     -6.905258      5.305470
  C      -3.272000     -7.586348      3.929570
  H      -4.368186     -6.893029      5.670416
  H      -2.745817     -7.482808      6.036259
  H      -3.971935     -8.431851      3.880780
  H      -2.266399     -7.977993      3.728145
  H      -6.931432     -6.719373      2.479416
  H      -6.089368     -7.517049      3.812699
  H      -4.932998     -6.229758      1.290981
  H      -4.825315     -7.946243      1.768699
  H      -1.764080     -4.644925      0.821700
  H      -3.417877     -5.104618      0.427001
  H      -1.581642     -6.167466      2.632249
  H      -2.282403     -7.089588      1.269609
  C      -2.192978      3.467110      2.593451
  C      -3.443325      3.499878      1.716315
  C      -4.706454      3.014338      2.413544
  O      -4.577624      1.666234      2.944173
  C      -4.644676      0.662268      2.024657
  O      -4.833559      0.816766      0.824396
  N      -4.459713     -0.536484      2.647880
  C      -4.471101     -1.787815      1.937461
  C      -3.078680     -2.494073      1.729314
  C      -2.714397     -2.357648      0.217712
  C      -1.213511     -2.277272     -0.073832
  C      -0.591708     -1.016705      0.563154
  C      -1.340341     -0.607252      1.846437
  C      -1.950234     -1.821404      2.548837
  C     -10.141113      0.495989      9.755770
  C     -10.149508     -0.800228      8.948695
  C      -8.740783     -1.215880      8.578814
  O      -8.817341     -2.502177      7.896815
  C      -7.699117     -2.913144      7.265782
  O      -6.657917     -2.244114      7.215821
  N      -7.879567     -4.145961      6.724682
  C      -6.878597     -4.837942      5.940082
  C      -7.126691     -4.837983      4.400526
  C      -8.384053     -5.704532      4.129195
  C      -9.064968     -5.386905      2.795726
  C      -9.673832     -3.971854      2.822326
  C      -8.892394     -3.046792      3.772744
  C      -7.407338     -3.414652      3.836651
  C      -1.990050      3.153923      6.586574
  C      -2.460788      1.733684      6.271196
  C      -1.299161      0.758550      6.268396
  O      -1.837439     -0.565720      6.029337
  C      -0.923244     -1.575531      5.975405
  O       0.282900     -1.447529      6.148620
  N      -1.565614     -2.750297      5.709991
  C      -0.858119     -3.969483      5.429650
  C      -1.561783     -5.249096      5.917425
  C      -1.944559     -5.107114      7.412884
  C      -0.720597     -4.972609      8.325325
  C       0.332208     -6.084823      8.084919
  C      -0.131867     -7.099967      7.035502
  C      -0.512262     -6.400631      5.729495
  H      -2.310904      4.101674      3.480612
  H      -1.324988      3.827387      2.030816
  H      -1.964537      2.447433      2.941744
  H      -3.289129      2.905343      0.805398
  H      -3.647391      4.531736      1.381836
  H      -5.569931      3.050242      1.731055
  H      -4.925722      3.616289      3.307347
  H      -4.380894     -0.541766      3.663587
  H      -4.921798     -1.589242      0.958135
  H      -5.143458     -2.477405      2.459217
  H      -3.207391     -3.141276     -0.377286
  H      -3.161490     -1.412076     -0.124239
  H      -1.052355     -2.279577     -1.162428
  H      -0.692025     -3.169008      0.306701
  H       0.468573     -1.206818      0.787724
  H      -0.612638     -0.182346     -0.154862
  H      -2.132599      0.109281      1.598478
  H      -0.664107     -0.084106      2.539644
  H      -1.162186     -2.572512      2.712175
  H      -2.322256     -1.540989      3.541538
  H      -9.660267      1.315912      9.199793
  H      -9.592496      0.369009     10.703742
  H     -11.166547      0.809028      9.992988
  H     -10.741645     -0.673112      8.030311
  H     -10.625780     -1.603937      9.527440
  H      -8.103526     -1.337077      9.468669
  H      -8.262977     -0.485308      7.910462
  H      -8.782598     -4.578868      6.895403
  H      -6.824752     -5.886958      6.274107
  H      -5.915843     -4.373444      6.180147
  H      -8.154759     -6.772824      4.239260
  H      -9.108439     -5.483715      4.929714
  H      -9.837428     -6.138222      2.578127
  H      -8.334117     -5.453276      1.973993
  H      -9.676105     -3.554840      1.804102
  H     -10.725978     -4.020317      3.140601
  H      -9.326157     -3.083414      4.782812
  H      -8.984771     -2.000850      3.446031
  H      -6.870459     -2.657661      4.417231
  H      -6.996519     -3.381626      2.816219
  H      -2.830062      3.863118      6.575199
  H      -1.249995      3.502196      5.850093
  H      -1.521604      3.204456      7.581706
  H      -3.198847      1.405348      7.018506
  H      -2.962486      1.706716      5.292243
  H      -0.763142      0.759236      7.231008
  H      -0.572777      0.998083      5.474518
  H      -2.544075     -2.700099      5.450458
  H       0.107454     -3.903043      5.944705
  H      -0.620407     -4.073455      4.351311
  H      -2.601850     -4.233437      7.523559
  H      -2.535799     -5.987515      7.707022
  H      -0.266051     -3.982308      8.179245
  H      -1.072432     -4.991236      9.366622
  H       0.565423     -6.604127      9.026295
  H       1.277435     -5.635272      7.738777
  H      -0.987962     -7.677812      7.423127
  H       0.665537     -7.831182      6.835494
  H      -0.865116     -7.131597      4.990647
  H       0.397702     -5.964907      5.287169
  N      -4.433536     -3.048892      4.765268
  N      -4.686003     -2.010535      5.346875
  H      -5.462843     -2.077308      6.085790
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.889286556126
  N      -3.219092     -3.920082      2.205742
  C      -2.734761     -4.943021      1.259297
  C      -2.478040     -6.263204      1.961368
  N      -3.610045     -6.582286      2.864226
  C      -4.858726     -6.919237      2.150241
  C      -6.018270     -6.696203      3.097636
  N      -5.869821     -5.402703      3.786764
  Mo     -4.037194     -4.611306      3.867906
  N      -2.820520     -5.532583      5.169427
  C      -3.316630     -6.915741      5.289904
  C      -3.254076     -7.587900      3.911279
  H      -4.354255     -6.913356      5.653115
  H      -2.730143     -7.492195      6.019103
  H      -3.939697     -8.444573      3.860997
  H      -2.242383     -7.961355      3.704312
  H      -6.942932     -6.743438      2.506579
  H      -6.074554     -7.517352      3.837448
  H      -4.955317     -6.240326      1.291494
  H      -4.834804     -7.955798      1.772100
  H      -1.787288     -4.627139      0.802216
  H      -3.448055     -5.076017      0.425929
  H      -1.586240     -6.168809      2.596892
  H      -2.305381     -7.076336      1.233052
  C      -2.201817      3.500840      2.591926
  C      -3.451312      3.502588      1.697515
  C      -4.706565      3.020219      2.399756
  O      -4.585407      1.673377      2.931835
  C      -4.667149      0.666611      2.023727
  O      -4.854882      0.814526      0.819001
  N      -4.483800     -0.529984      2.651768
  C      -4.482036     -1.785648      1.945036
  C      -3.083849     -2.487914      1.739675
  C      -2.713504     -2.358717      0.231745
  C      -1.205990     -2.310387     -0.049874
  C      -0.570708     -1.053190      0.569158
  C      -1.320588     -0.616958      1.838507
  C      -1.952104     -1.816370      2.555700
  C     -10.117483      0.490025      9.765298
  C     -10.134080     -0.821885      8.969031
  C      -8.727440     -1.231893      8.585255
  O      -8.806119     -2.520142      7.907693
  C      -7.694661     -2.918475      7.264641
  O      -6.663732     -2.230454      7.190520
  N      -7.879288     -4.146117      6.724072
  C      -6.882182     -4.835587      5.935704
  C      -7.128273     -4.834725      4.396215
  C      -8.390229     -5.693912      4.122252
  C      -9.062484     -5.372521      2.784749
  C      -9.663478     -3.953255      2.807492
  C      -8.880869     -3.032144      3.760854
  C      -7.397475     -3.409035      3.831351
  C      -1.994884      3.144840      6.575004
  C      -2.469026      1.726676      6.275425
  C      -1.304564      0.751341      6.279164
  O      -1.838959     -0.575362      6.042788
  C      -0.926149     -1.581761      5.982056
  O       0.278239     -1.451342      6.147793
  N      -1.569473     -2.755914      5.718845
  C      -0.862196     -3.972339      5.431977
  C      -1.564952     -5.253412      5.919098
  C      -1.960864     -5.112560      7.412499
  C      -0.744362     -4.964275      8.332925
  C       0.325773     -6.056608      8.089680
  C      -0.124996     -7.084011      7.050082
  C      -0.509544     -6.398569      5.739883
  H      -2.351582      4.127240      3.501223
  H      -1.319053      3.895748      2.046357
  H      -1.956051      2.483339      2.921128
  H      -3.282032      2.888107      0.793564
  H      -3.670399      4.527691      1.349243
  H      -5.570325      3.065455      1.734892
  H      -4.906475      3.619182      3.288849
  H      -4.392535     -0.528176      3.666172
  H      -4.933679     -1.595337      0.957364
  H      -5.149844     -2.475629      2.470451
  H      -3.218147     -3.133520     -0.357867
  H      -3.145030     -1.403168     -0.116216
  H      -1.037360     -2.328491     -1.134606
  H      -0.699100     -3.206546      0.350750
  H       0.486778     -1.255969      0.798911
  H      -0.582300     -0.229228     -0.159322
  H      -2.105584      0.114392      1.571684
  H      -0.639365     -0.098213      2.528575
  H      -1.168517     -2.575294      2.739706
  H      -2.329679     -1.521549      3.537658
  H      -9.623330      1.294048      9.199818
  H      -9.584021      0.369543     10.715778
  H     -11.136406      0.823774      9.999806
  H     -10.739706     -0.710237      8.048711
  H     -10.601953     -1.627996      9.570001
  H      -8.081053     -1.345637      9.468646
  H      -8.260083     -0.501840      7.907504
  H      -8.778408     -4.580608      6.903594
  H      -6.828649     -5.884440      6.269577
  H      -5.918897     -4.372707      6.175992
  H      -8.168788     -6.763182      4.236206
  H      -9.116696     -5.465283      4.918455
  H      -9.838702     -6.119658      2.562964
  H      -8.327375     -5.443301      1.967186
  H      -9.658991     -3.536081      1.789038
  H     -10.718023     -3.996060      3.121385
  H      -9.320085     -3.066683      4.769162
  H      -8.965677     -1.985534      3.432998
  H      -6.856602     -2.655268      4.414610
  H      -6.981363     -3.378781      2.812324
  H      -2.830965      3.855261      6.565136
  H      -1.263156      3.485093      5.829233
  H      -1.518745      3.200158      7.564625
  H      -3.210105      1.403037      7.024926
  H      -2.969845      1.693512      5.292250
  H      -0.767816      0.757471      7.243438
  H      -0.580881      0.990377      5.485724
  H      -2.546610     -2.696849      5.456625
  H       0.108625     -3.905522      5.944796
  H      -0.629768     -4.076912      4.351465
  H      -2.625219     -4.244815      7.517759
  H      -2.548868     -5.996798      7.704183
  H      -0.303211     -3.964074      8.196306
  H      -1.102339     -4.998966      9.375371
  H       0.575246     -6.562153      9.030873
  H       1.256257     -5.592914      7.732207
  H      -0.974376     -7.666759      7.441871
  H       0.680245     -7.806953      6.854479
  H      -0.855659     -7.136862      5.007762
  H       0.397416     -5.960611      5.294214
  N      -4.437814     -3.055277      4.770014
  N      -4.688110     -2.027504      5.365017
  H      -5.466395     -2.103313      6.099814
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.890197804296
  N      -3.219999     -3.921480      2.206394
  C      -2.755498     -4.945097      1.249917
  C      -2.493939     -6.267779      1.944840
  N      -3.615999     -6.588096      2.859343
  C      -4.869650     -6.928657      2.156745
  C      -6.021078     -6.705882      3.113087
  N      -5.872028     -5.407346      3.791825
  Mo     -4.037104     -4.617156      3.868308
  N      -2.814893     -5.537571      5.163541
  C      -3.313328     -6.921370      5.283088
  C      -3.249579     -7.592300      3.904003
  H      -4.352124     -6.918266      5.645914
  H      -2.728256     -7.498995      6.012370
  H      -3.928560     -8.454810      3.854689
  H      -2.235676     -7.956945      3.694021
  H      -6.950324     -6.761513      2.531399
  H      -6.066396     -7.522647      3.858575
  H      -4.974268     -6.251562      1.297733
  H      -4.846874     -7.965792      1.780802
  H      -1.813637     -4.633268      0.779780
  H      -3.481269     -5.073263      0.427615
  H      -1.594422     -6.177790      2.569821
  H      -2.331936     -7.078519      1.211943
  C      -2.195094      3.465877      2.592620
  C      -3.441823      3.499766      1.707843
  C      -4.707364      3.024052      2.405068
  O      -4.586261      1.678615      2.943635
  C      -4.660847      0.668910      2.030217
  O      -4.856097      0.816969      0.829730
  N      -4.480577     -0.528300      2.657361
  C      -4.479973     -1.784189      1.952552
  C      -3.082209     -2.484454      1.749366
  C      -2.700735     -2.340321      0.242074
  C      -1.191248     -2.275464     -0.027248
  C      -0.575604     -1.014739      0.608409
  C      -1.337135     -0.599079      1.881618
  C      -1.960729     -1.810599      2.580935
  C     -10.152635      0.488498      9.755758
  C     -10.157500     -0.820545      8.963449
  C      -8.748046     -1.217557      8.576090
  O      -8.818263     -2.508146      7.901728
  C      -7.704593     -2.907043      7.259662
  O      -6.673637     -2.220414      7.187870
  N      -7.880760     -4.141662      6.725667
  C      -6.880154     -4.832841      5.941358
  C      -7.128655     -4.837140      4.402144
  C      -8.390818     -5.696887      4.132921
  C      -9.061480     -5.383009      2.792984
  C      -9.663626     -3.964382      2.809172
  C      -8.883594     -3.039021      3.760472
  C      -7.400216     -3.413378      3.833124
  C      -1.965281      3.152891      6.531437
  C      -2.444756      1.730900      6.247059
  C      -1.286448      0.750303      6.260490
  O      -1.825152     -0.575267      6.032101
  C      -0.914495     -1.586506      5.974384
  O       0.291988     -1.461637      6.142451
  N      -1.561844     -2.759165      5.713038
  C      -0.858444     -3.977846      5.425486
  C      -1.560278     -5.259163      5.913644
  C      -1.956548     -5.119426      7.405951
  C      -0.740873     -4.968842      8.328056
  C       0.336262     -6.054599      8.079562
  C      -0.116390     -7.087765      7.045876
  C      -0.506729     -6.407574      5.734112
  H      -2.321917      4.092055      3.489650
  H      -1.318580      3.838384      2.039773
  H      -1.968949      2.443997      2.929711
  H      -3.286825      2.898034      0.800891
  H      -3.639148      4.530758      1.367668
  H      -5.569635      3.060360      1.723138
  H      -4.923041      3.632882      3.294416
  H      -4.380906     -0.525859      3.670056
  H      -4.932004     -1.594707      0.968909
  H      -5.148675     -2.471620      2.479883
  H      -3.195149     -3.114052     -0.362003
  H      -3.136504     -1.388055     -0.098877
  H      -1.009004     -2.288935     -1.113739
  H      -0.681200     -3.164822      0.373898
  H       0.480987     -1.204125      0.840848
  H      -0.593224     -0.187928     -0.112140
  H      -2.124652      0.122961      1.621987
  H      -0.666149     -0.079874      2.582980
  H      -1.174351     -2.562215      2.758323
  H      -2.346805     -1.527361      3.567262
  H      -9.679647      1.301755      9.184421
  H      -9.601982      0.378275     10.701031
  H     -11.176609      0.801709      9.998065
  H     -10.766884     -0.714245      8.048807
  H     -10.614469     -1.627596      9.562866
  H      -8.096542     -1.325135      9.457438
  H      -8.290091     -0.484231      7.895926
  H      -8.777408     -4.580812      6.909193
  H      -6.825208     -5.880494      6.278955
  H      -5.916548     -4.369059      6.180122
  H      -8.170124     -6.765711      4.253750
  H      -9.117458     -5.462158      4.927110
  H      -9.836647     -6.131475      2.573747
  H      -8.325271     -5.456947      1.976626
  H      -9.657960     -3.551269      1.789221
  H     -10.718209     -4.006837      3.121518
  H      -9.323308     -3.071329      4.768389
  H      -8.969797     -1.993716      3.429473
  H      -6.861819     -2.657293      4.414506
  H      -6.983905     -3.385368      2.814437
  H      -2.801138      3.865606      6.518987
  H      -1.235627      3.484426      5.779043
  H      -1.483153      3.217774      7.518470
  H      -3.185752      1.420350      7.001879
  H      -2.947009      1.688176      5.264205
  H      -0.754056      0.757866      7.223657
  H      -0.560341      0.981936      5.468175
  H      -2.538395     -2.693637      5.448939
  H       0.112726     -3.912134      5.933014
  H      -0.631504     -4.083835      4.344967
  H      -2.623561     -4.253132      7.511261
  H      -2.541539     -6.006073      7.696373
  H      -0.306024     -3.965347      8.197000
  H      -1.098962     -5.011121      9.369315
  H       0.598179     -6.556175      9.020480
  H       1.261032     -5.584668      7.712918
  H      -0.964278     -7.669951      7.442185
  H       0.689363     -7.811058      6.851349
  H      -0.857997     -7.149283      5.007901
  H       0.398405     -5.973419      5.281677
  N      -4.432521     -3.060449      4.770476
  N      -4.681524     -2.033074      5.368018
  H      -5.464069     -2.107087      6.100697
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.890044485406
  N      -3.226827     -3.916716      2.205009
  C      -2.790843     -4.941671      1.235935
  C      -2.513627     -6.262081      1.925958
  N      -3.622838     -6.586699      2.852759
  C      -4.879778     -6.927129      2.161134
  C      -6.020618     -6.710519      3.126918
  N      -5.874713     -5.408476      3.807274
  Mo     -4.036569     -4.618403      3.869979
  N      -2.800853     -5.538202      5.153292
  C      -3.310673     -6.921190      5.272482
  C      -3.245833     -7.590795      3.892672
  H      -4.352824     -6.909910      5.632864
  H      -2.731670     -7.503804      6.002795
  H      -3.918470     -8.458879      3.843575
  H      -2.229804     -7.946784      3.678121
  H      -6.951468     -6.769918      2.551882
  H      -6.053604     -7.532753      3.870823
  H      -4.993888     -6.246061      1.307111
  H      -4.856403     -7.963089      1.780768
  H      -1.859341     -4.633236      0.741895
  H      -3.537067     -5.070223      0.433143
  H      -1.605762     -6.169810      2.537265
  H      -2.359727     -7.070784      1.190455
  C      -2.167590      3.506145      2.580225
  C      -3.414027      3.511869      1.694278
  C      -4.679606      3.036471      2.391503
  O      -4.557375      1.692595      2.934271
  C      -4.642537      0.680350      2.029282
  O      -4.835457      0.824069      0.827521
  N      -4.470860     -0.513850      2.663862
  C      -4.478936     -1.772135      1.966521
  C      -3.087960     -2.475329      1.759719
  C      -2.716530     -2.311311      0.259793
  C      -1.217928     -2.273635     -0.016826
  C      -0.568746     -1.030460      0.633922
  C      -1.330538     -0.606544      1.900723
  C      -1.969248     -1.809619      2.595761
  C     -10.246850      0.491017      9.717534
  C     -10.220397     -0.818615      8.935021
  C      -8.803963     -1.200115      8.558626
  O      -8.851309     -2.496158      7.891675
  C      -7.727869     -2.893643      7.262525
  O      -6.702086     -2.201964      7.201304
  N      -7.882697     -4.137805      6.737810
  C      -6.873904     -4.827932      5.959247
  C      -7.128994     -4.843678      4.422052
  C      -8.386462     -5.713585      4.165745
  C      -9.060646     -5.419407      2.823571
  C      -9.674055     -4.006393      2.828651
  C      -8.903260     -3.067920      3.774978
  C      -7.417032     -3.426151      3.847533
  C      -1.915031      3.154503      6.521224
  C      -2.406396      1.732921      6.258172
  C      -1.257266      0.743158      6.282748
  O      -1.804675     -0.576647      6.050581
  C      -0.895917     -1.589563      5.989525
  O       0.310758     -1.468590      6.163412
  N      -1.549210     -2.758576      5.715917
  C      -0.849102     -3.978152      5.419471
  C      -1.546492     -5.263012      5.902414
  C      -1.933889     -5.128716      7.395468
  C      -0.715050     -4.980006      8.312264
  C       0.369340     -6.058721      8.052307
  C      -0.088387     -7.094606      7.019010
  C      -0.493767     -6.411752      5.710387
  H      -2.303234      4.145525      3.466028
  H      -1.301665      3.875134      2.023532
  H      -1.923245      2.491420      2.930238
  H      -3.248778      2.896215      0.794335
  H      -3.624319      4.536102      1.339772
  H      -5.539820      3.065863      1.708342
  H      -4.898381      3.648034      3.277105
  H      -4.366693     -0.510362      3.677634
  H      -4.933152     -1.581059      0.989324
  H      -5.149254     -2.457855      2.497143
  H      -3.234467     -3.063560     -0.353410
  H      -3.130219     -1.340945     -0.058402
  H      -1.047630     -2.272002     -1.098976
  H      -0.728460     -3.185845      0.366232
  H       0.484071     -1.252288      0.881782
  H      -0.552929     -0.188518     -0.085968
  H      -2.105680      0.126375      1.640130
  H      -0.656194     -0.098023      2.603487
  H      -1.192012     -2.567497      2.781167
  H      -2.360026     -1.518858      3.575074
  H      -9.809833      1.319660      9.138222
  H      -9.673790      0.403283     10.659584
  H     -11.280485      0.767973      9.963863
  H     -10.824874     -0.723819      8.022150
  H     -10.664334     -1.624733      9.529165
  H      -8.155688     -1.297611      9.442641
  H      -8.354047     -0.465296      7.879760
  H      -8.775273     -4.586587      6.922908
  H      -6.813836     -5.873612      6.303258
  H      -5.910866     -4.358782      6.192731
  H      -8.159905     -6.779753      4.299472
  H      -9.112587     -5.472060      4.958204
  H      -9.829537     -6.175689      2.612018
  H      -8.324804     -5.494795      2.007104
  H      -9.670562     -3.601089      1.805847
  H     -10.728037     -4.055119      3.139652
  H      -9.341027     -3.099978      4.783172
  H      -9.000932     -2.025552      3.439517
  H      -6.886416     -2.662439      4.424726
  H      -7.003764     -3.398916      2.828443
  H      -2.746127      3.873630      6.506019
  H      -1.187899      3.470314      5.758896
  H      -1.425292      3.227602      7.504439
  H      -3.140579      1.439812      7.021198
  H      -2.914478      1.682358      5.285563
  H      -0.739305      0.747659      7.258319
  H      -0.510309      0.964284      5.497286
  H      -2.523700     -2.681306      5.448180
  H       0.121075     -3.911725      5.924926
  H      -0.624723     -4.082168      4.337653
  H      -2.601343     -4.261841      7.506160
  H      -2.513406     -6.017929      7.684657
  H      -0.289566     -3.975903      8.186171
  H      -1.067534     -5.029469      9.350861
  H       0.646357     -6.562566      8.991632
  H       1.289385     -5.578364      7.677993
  H      -0.930676     -7.682582      7.420593
  H       0.718498     -7.815013      6.816817
  H      -0.852376     -7.154678      4.984249
  H       0.406104     -5.973987      5.250803
  N      -4.426758     -3.063759      4.775122
  N      -4.678617     -2.035124      5.373909
  H      -5.479763     -2.096214      6.092916
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.890607880700
  N      -3.233726     -3.913333      2.206838
  C      -2.814730     -4.931469      1.222939
  C      -2.528775     -6.257623      1.899483
  N      -3.624977     -6.591195      2.839867
  C      -4.889746     -6.941483      2.164872
  C      -6.021296     -6.728665      3.143627
  N      -5.878818     -5.418075      3.805185
  Mo     -4.042723     -4.625457      3.866287
  N      -2.801435     -5.544565      5.143120
  C      -3.296900     -6.931520      5.256124
  C      -3.226422     -7.593273      3.874080
  H      -4.337358     -6.932471      5.616439
  H      -2.712726     -7.510608      5.984882
  H      -3.883553     -8.472933      3.824159
  H      -2.205131     -7.930099      3.654471
  H      -6.960092     -6.804998      2.583284
  H      -6.035566     -7.540656      3.897350
  H      -5.018024     -6.263242      1.310359
  H      -4.865289     -7.978205      1.787586
  H      -1.890593     -4.621298      0.716713
  H      -3.574709     -5.052116      0.430510
  H      -1.612960     -6.168487      2.499415
  H      -2.383138     -7.060724      1.155893
  C      -2.139633      3.439896      2.541088
  C      -3.380736      3.490188      1.654172
  C      -4.657627      3.038310      2.349436
  O      -4.554508      1.697861      2.904473
  C      -4.652604      0.680201      2.008782
  O      -4.847969      0.816333      0.805313
  N      -4.491550     -0.509919      2.653922
  C      -4.495070     -1.773481      1.964526
  C      -3.096584     -2.470497      1.768650
  C      -2.705605     -2.301071      0.269800
  C      -1.198084     -2.254882      0.012813
  C      -0.568377     -1.006392      0.671726
  C      -1.342843     -0.592135      1.937603
  C      -1.985393     -1.802794      2.621203
  C     -10.204370      0.485297      9.740262
  C     -10.192421     -0.830459      8.963046
  C      -8.781906     -1.211351      8.564475
  O      -8.839222     -2.513003      7.904483
  C      -7.723334     -2.907058      7.262060
  O      -6.701002     -2.210001      7.182429
  N      -7.883191     -4.147873      6.740551
  C      -6.879168     -4.834850      5.956151
  C      -7.132663     -4.847229      4.418425
  C      -8.396166     -5.707115      4.158872
  C      -9.063627     -5.405196      2.814704
  C      -9.665629     -3.986185      2.819034
  C      -8.890826     -3.055189      3.769203
  C      -7.406993     -3.425541      3.845149
  C      -1.944958      3.151793      6.541276
  C      -2.432403      1.725936      6.275383
  C      -1.275758      0.745623      6.288724
  O      -1.819025     -0.578227      6.052722
  C      -0.907938     -1.589718      5.986724
  O       0.298304     -1.466711      6.153649
  N      -1.560496     -2.759606      5.715690
  C      -0.857569     -3.976136      5.413909
  C      -1.551973     -5.262360      5.897856
  C      -1.951828     -5.127569      7.388473
  C      -0.739970     -4.963793      8.313135
  C       0.360431     -6.023764      8.056307
  C      -0.083671     -7.071463      7.030794
  C      -0.491915     -6.403537      5.715619
  H      -2.260558      4.063247      3.436578
  H      -1.258349      3.803248      1.992697
  H      -1.929270      2.414544      2.877405
  H      -3.234191      2.884143      0.751478
  H      -3.556261      4.521867      1.307665
  H      -5.515874      3.075942      1.661205
  H      -4.872194      3.659853      3.231318
  H      -4.375305     -0.498612      3.664892
  H      -4.948509     -1.592921      0.980620
  H      -5.162911     -2.456101      2.501129
  H      -3.212979     -3.052526     -0.353062
  H      -3.121843     -1.333814     -0.050409
  H      -1.008509     -2.256491     -1.070664
  H      -0.707732     -3.159063      0.407513
  H       0.483156     -1.214778      0.922826
  H      -0.559540     -0.168579     -0.045079
  H      -2.118868      0.139057      1.674046
  H      -0.675763     -0.084736      2.653163
  H      -1.207723     -2.558913      2.809854
  H      -2.385652     -1.518321      3.600419
  H      -9.760706      1.302942      9.150936
  H      -9.635224      0.400054     10.677862
  H     -11.232079      0.775829      9.995660
  H     -10.808188     -0.742569      8.056256
  H     -10.630442     -1.635440      9.572869
  H      -8.121255     -1.299746      9.441386
  H      -8.342065     -0.479512      7.868838
  H      -8.771249     -4.598823      6.937025
  H      -6.818228     -5.880778      6.298233
  H      -5.916460     -4.365822      6.188917
  H      -8.178648     -6.774968      4.293225
  H      -9.122600     -5.459514      4.949018
  H      -9.838552     -6.154939      2.599486
  H      -8.325293     -5.485810      2.000746
  H      -9.654680     -3.578928      1.796770
  H     -10.721849     -4.027037      3.125971
  H      -9.332638     -3.086720      4.776089
  H      -8.979576     -2.011204      3.435067
  H      -6.870079     -2.666888      4.424735
  H      -6.990251     -3.400192      2.826799
  H      -2.782517      3.863144      6.536823
  H      -1.223616      3.475717      5.775022
  H      -1.445847      3.228188      7.519379
  H      -3.166080      1.424284      7.038458
  H      -2.945192      1.671709      5.304702
  H      -0.751966      0.752009      7.258543
  H      -0.535733      0.978468      5.503892
  H      -2.533641     -2.679389      5.446113
  H       0.116711     -3.907765      5.916319
  H      -0.638644     -4.079974      4.330610
  H      -2.627992     -4.267892      7.492479
  H      -2.526549     -6.020969      7.676031
  H      -0.326085     -3.952763      8.192939
  H      -1.098737     -5.024168      9.350152
  H       0.647665     -6.515885      8.998102
  H       1.271175     -5.530548      7.675011
  H      -0.921418     -7.664936      7.435595
  H       0.731509     -7.783563      6.834981
  H      -0.844336     -7.154653      4.996942
  H       0.405800     -5.963790      5.251985
  N      -4.437913     -3.073427      4.775130
  N      -4.689590     -2.050784      5.382268
  H      -5.492367     -2.116485      6.098150
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.890380767381
  N      -3.218820     -3.912000      2.216569
  C      -2.810226     -4.926558      1.224139
  C      -2.534562     -6.262290      1.889167
  N      -3.627631     -6.596206      2.834669
  C      -4.898344     -6.945030      2.165989
  C      -6.024103     -6.729274      3.152508
  N      -5.879815     -5.411698      3.799491
  Mo     -4.039199     -4.628551      3.869078
  N      -2.807119     -5.555026      5.148791
  C      -3.304158     -6.943025      5.251499
  C      -3.226781     -7.599937      3.866640
  H      -4.346665     -6.945431      5.604931
  H      -2.724304     -7.524231      5.982510
  H      -3.880285     -8.482346      3.811697
  H      -2.203317     -7.932084      3.647979
  H      -6.970631     -6.814780      2.602079
  H      -6.028585     -7.532184      3.913450
  H      -5.030433     -6.266689      1.312302
  H      -4.878643     -7.981789      1.788849
  H      -1.884078     -4.621532      0.719874
  H      -3.571869     -5.033789      0.431227
  H      -1.614472     -6.185157      2.484813
  H      -2.399309     -7.060696      1.137793
  C      -2.214359      3.490566      2.610670
  C      -3.451396      3.511989      1.708473
  C      -4.722826      3.043785      2.398382
  O      -4.603746      1.701873      2.947587
  C      -4.676524      0.680925      2.035464
  O      -4.883494      0.819129      0.837483
  N      -4.507345     -0.514556      2.670127
  C      -4.493539     -1.778067      1.976616
  C      -3.087463     -2.468322      1.781558
  C      -2.679418     -2.305618      0.283068
  C      -1.159593     -2.266975      0.045076
  C      -0.551332     -1.011799      0.687322
  C      -1.339543     -0.590291      1.944617
  C      -1.982113     -1.794413      2.634621
  C     -10.213331      0.477263      9.746352
  C     -10.192849     -0.843185      8.972585
  C      -8.779635     -1.204399      8.564289
  O      -8.830479     -2.502762      7.903416
  C      -7.719642     -2.887118      7.250395
  O      -6.702758     -2.180465      7.156092
  N      -7.881249     -4.129753      6.732130
  C      -6.880186     -4.821659      5.949088
  C      -7.132732     -4.837125      4.410263
  C      -8.396173     -5.695343      4.147306
  C      -9.052707     -5.397903      2.796434
  C      -9.652334     -3.977533      2.790218
  C      -8.885388     -3.045085      3.745102
  C      -7.402183     -3.415896      3.832152
  C      -1.881140      3.158489      6.412906
  C      -2.379261      1.735081      6.191406
  C      -1.234653      0.738260      6.242218
  O      -1.784039     -0.584618      6.034428
  C      -0.885152     -1.607408      5.980165
  O       0.322872     -1.496284      6.143545
  N      -1.549242     -2.773477      5.724779
  C      -0.857963     -3.995073      5.423953
  C      -1.558196     -5.280028      5.909060
  C      -1.964864     -5.147175      7.397754
  C      -0.757341     -4.976644      8.327697
  C       0.354093     -6.024006      8.062500
  C      -0.087113     -7.081689      7.051857
  C      -0.502181     -6.428523      5.734006
  H      -2.358025      4.128804      3.498634
  H      -1.329791      3.855310      2.067148
  H      -1.987889      2.473225      2.965298
  H      -3.286222      2.897933      0.808671
  H      -3.645264      4.539372      1.356551
  H      -5.580114      3.068963      1.711601
  H      -4.942775      3.663605      3.278895
  H      -4.377077     -0.500117      3.678195
  H      -4.948860     -1.603919      0.991079
  H      -5.152188     -2.465614      2.514758
  H      -3.179756     -3.057270     -0.340872
  H      -3.094887     -1.340302     -0.047612
  H      -0.946702     -2.289448     -1.038179
  H      -0.668785     -3.155943      0.466726
  H       0.499407     -1.204686      0.939630
  H      -0.554173     -0.192494     -0.035581
  H      -2.119912      0.133211      1.670726
  H      -0.681347     -0.074071      2.657230
  H      -1.203527     -2.548045      2.830927
  H      -2.389335     -1.502869      3.609179
  H      -9.783058      1.298014      9.153573
  H      -9.637071      0.399936     10.680372
  H     -11.241962      0.758308     10.007607
  H     -10.824838     -0.767823      8.066803
  H     -10.612439     -1.656718      9.591966
  H      -8.108690     -1.288943      9.434361
  H      -8.354579     -0.467060      7.869612
  H      -8.767729     -4.581403      6.934076
  H      -6.824347     -5.866266      6.295347
  H      -5.913562     -4.358902      6.177916
  H      -8.181435     -6.762852      4.288218
  H      -9.127037     -5.441786      4.931429
  H      -9.827433     -6.146901      2.577838
  H      -8.307953     -5.483278      1.988977
  H      -9.630592     -3.573244      1.766967
  H     -10.711534     -4.015453      3.086884
  H      -9.335301     -3.075616      4.748767
  H      -8.971790     -2.001491      3.408850
  H      -6.868396     -2.656482      4.413450
  H      -6.978569     -3.392960      2.816259
  H      -2.708498      3.880750      6.388353
  H      -1.164970      3.452567      5.633864
  H      -1.380059      3.252240      7.388764
  H      -3.121403      1.466123      6.962048
  H      -2.884934      1.660736      5.207908
  H      -0.715053      0.757251      7.210891
  H      -0.500123      0.945594      5.455383
  H      -2.520429     -2.680335      5.447835
  H       0.118638     -3.934112      5.919397
  H      -0.649442     -4.100513      4.340413
  H      -2.646185     -4.291372      7.499684
  H      -2.535842     -6.044995      7.681583
  H      -0.354018     -3.956725      8.219041
  H      -1.117678     -5.052256      9.367159
  H       0.659092     -6.502987      9.000046
  H       1.249780     -5.525930      7.667617
  H      -0.919351     -7.672427      7.465297
  H       0.730196     -7.793419      6.860385
  H      -0.859882     -7.187834      5.031461
  H       0.393119     -5.999390      5.259419
  N      -4.423719     -3.076382      4.779437
  N      -4.662142     -2.062940      5.398981
  H      -5.458557     -2.134888      6.118752
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.891071423267
  N      -3.230127     -3.907508      2.212489
  C      -2.836695     -4.919910      1.211895
  C      -2.547328     -6.254184      1.871910
  N      -3.629104     -6.593844      2.827336
  C      -4.903020     -6.947409      2.169447
  C      -6.021426     -6.737389      3.163807
  N      -5.882051     -5.416656      3.806684
  Mo     -4.042103     -4.629954      3.867318
  N      -2.799463     -5.554401      5.138575
  C      -3.294392     -6.943174      5.240429
  C      -3.214453     -7.596131      3.855070
  H      -4.337227     -6.947672      5.593850
  H      -2.714139     -7.524412      5.970843
  H      -3.858355     -8.485583      3.800368
  H      -2.188246     -7.916194      3.632947
  H      -6.969668     -6.830603      2.620447
  H      -6.014354     -7.540082      3.926050
  H      -5.044844     -6.268751      1.317622
  H      -4.881682     -7.983872      1.791722
  H      -1.918718     -4.613953      0.692497
  H      -3.610791     -5.028564      0.431411
  H      -1.620995     -6.173953      2.457007
  H      -2.417085     -7.050383      1.117747
  C      -2.154830      3.460971      2.551393
  C      -3.390001      3.495862      1.652719
  C      -4.669723      3.047854      2.343273
  O      -4.566879      1.709773      2.905206
  C      -4.667161      0.685088      2.012009
  O      -4.869736      0.814559      0.810060
  N      -4.509625     -0.504254      2.660617
  C      -4.504030     -1.771994      1.977268
  C      -3.100174     -2.461046      1.784308
  C      -2.697811     -2.284180      0.290169
  C      -1.185266     -2.252222      0.047565
  C      -0.559929     -1.005329      0.704876
  C      -1.341898     -0.585892      1.963638
  C      -1.996676     -1.791612      2.645323
  C     -10.240273      0.471249      9.739891
  C     -10.212346     -0.850533      8.971650
  C      -8.798909     -1.206755      8.560237
  O      -8.843864     -2.509947      7.905550
  C      -7.729374     -2.895096      7.256749
  O      -6.715043     -2.186869      7.165700
  N      -7.881877     -4.140209      6.742048
  C      -6.878083     -4.828316      5.957997
  C      -7.133752     -4.844222      4.420371
  C      -8.397612     -5.703015      4.162356
  C      -9.057803     -5.407499      2.813164
  C      -9.657854     -3.987362      2.807643
  C      -8.890477     -3.054631      3.761723
  C      -7.406762     -3.422898      3.844297
  C      -1.892014      3.154108      6.474588
  C      -2.389023      1.728657      6.239339
  C      -1.240143      0.737838      6.277622
  O      -1.790188     -0.584041      6.056079
  C      -0.888304     -1.603307      5.993009
  O       0.319693     -1.489301      6.156956
  N      -1.552014     -2.769104      5.729175
  C      -0.858203     -3.987997      5.418099
  C      -1.553308     -5.275914      5.899985
  C      -1.960400     -5.146928      7.389254
  C      -0.754635     -4.970565      8.320167
  C       0.366710     -6.005477      8.049628
  C      -0.068546     -7.068005      7.038776
  C      -0.493000     -6.418908      5.721060
  H      -2.289692      4.093872      3.441589
  H      -1.268936      3.822474      2.009572
  H      -1.940252      2.439900      2.897706
  H      -3.233747      2.878595      0.755985
  H      -3.568387      4.523912      1.295983
  H      -5.524926      3.077677      1.651415
  H      -4.888108      3.676853      3.219728
  H      -4.373290     -0.484473      3.668324
  H      -4.960303     -1.601602      0.993096
  H      -5.163261     -2.456635      2.520021
  H      -3.208495     -3.025069     -0.340993
  H      -3.104513     -1.310684     -0.025712
  H      -0.980836     -2.261619     -1.033984
  H      -0.703659     -3.155119      0.454804
  H       0.488537     -1.213364      0.960545
  H      -0.549105     -0.172967     -0.012516
  H      -2.112749      0.150220      1.693968
  H      -0.676633     -0.081407      2.680963
  H      -1.223949     -2.549958      2.845726
  H      -2.407390     -1.500010      3.618057
  H      -9.820605      1.293092      9.141345
  H      -9.658876      0.402924     10.671338
  H     -11.270173      0.744273     10.004739
  H     -10.844626     -0.781441      8.069709
  H     -10.625128     -1.662047      9.593371
  H      -8.126005     -1.284038      9.429139
  H      -8.379449     -0.470658      7.859645
  H      -8.765074     -4.596636      6.946517
  H      -6.818402     -5.872958      6.303781
  H      -5.912714     -4.361316      6.184253
  H      -8.182910     -6.770225      4.304916
  H      -9.126086     -5.447737      4.947944
  H      -9.832777     -6.156965      2.597230
  H      -8.315089     -5.493278      2.003843
  H      -9.637109     -3.582995      1.784573
  H     -10.716569     -4.025887      3.105099
  H      -9.337599     -3.087822      4.766213
  H      -8.979790     -2.010752      3.427330
  H      -6.872334     -2.663191      4.424806
  H      -6.986260     -3.398647      2.827447
  H      -2.725417      3.869170      6.464408
  H      -1.178421      3.460074      5.695783
  H      -1.383967      3.244691      7.445831
  H      -3.130423      1.451278      7.007728
  H      -2.897941      1.658076      5.261981
  H      -0.723251      0.751910      7.248793
  H      -0.498586      0.953650      5.495171
  H      -2.522017     -2.673366      5.451558
  H       0.119371     -3.924531      5.912473
  H      -0.651841     -4.090026      4.332750
  H      -2.646508     -4.295035      7.492139
  H      -2.526202     -6.048236      7.671659
  H      -0.361090     -3.947107      8.217295
  H      -1.114711     -5.055459      9.358226
  H       0.681158     -6.482826      8.987316
  H       1.256626     -5.495894      7.651065
  H      -0.894774     -7.666738      7.454986
  H       0.753961     -7.772357      6.844375
  H      -0.850462     -7.181678      5.020376
  H       0.397709     -5.985507      5.241611
  N      -4.430315     -3.080584      4.781624
  N      -4.675153     -2.065252      5.399914
  H      -5.481926     -2.129145      6.111614
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.891152578795
  N      -3.239986     -3.902152      2.213039
  C      -2.874642     -4.906730      1.193900
  C      -2.568631     -6.245201      1.838913
  N      -3.632419     -6.596473      2.810886
  C      -4.913001     -6.958377      2.171983
  C      -6.019073     -6.755977      3.179782
  N      -5.887611     -5.427529      3.809384
  Mo     -4.047835     -4.639106      3.863578
  N      -2.798351     -5.563824      5.126039
  C      -3.284023     -6.955690      5.218769
  C      -3.194944     -7.597905      3.830125
  H      -4.327181     -6.969442      5.568358
  H      -2.703316     -7.536665      5.948822
  H      -3.820329     -8.499918      3.771063
  H      -2.163216     -7.895176      3.604145
  H      -6.971458     -6.864136      2.649675
  H      -5.992963     -7.554812      3.946508
  H      -5.071104     -6.279931      1.322974
  H      -4.890259     -7.994643      1.794245
  H      -1.969842     -4.600145      0.651571
  H      -3.669533     -5.009396      0.433053
  H      -1.632432     -6.164023      2.407321
  H      -2.447997     -7.035116      1.076822
  C      -2.133001      3.451066      2.541442
  C      -3.365065      3.481748      1.637625
  C      -4.648200      3.047183      2.328406
  O      -4.559450      1.710820      2.895880
  C      -4.672182      0.686290      2.005583
  O      -4.873431      0.815380      0.802910
  N      -4.533498     -0.500469      2.661242
  C      -4.523384     -1.771684      1.986125
  C      -3.114630     -2.451887      1.799836
  C      -2.700432     -2.255509      0.312539
  C      -1.186089     -2.228813      0.084116
  C      -0.560762     -0.990980      0.762014
  C      -1.363768     -0.578533      2.013770
  C      -2.025148     -1.784569      2.679635
  C     -10.239648      0.477261      9.731912
  C     -10.211596     -0.851135      8.975639
  C      -8.802745     -1.205915      8.548198
  O      -8.848405     -2.519458      7.908467
  C      -7.737189     -2.903946      7.252576
  O      -6.727059     -2.191466      7.146987
  N      -7.885452     -4.152701      6.749426
  C      -6.882321     -4.836870      5.962227
  C      -7.139000     -4.855936      4.424310
  C      -8.403304     -5.713891      4.168403
  C      -9.055932     -5.426308      2.813796
  C      -9.653562     -4.004603      2.796283
  C      -8.894475     -3.069145      3.754682
  C      -7.410554     -3.435004      3.846415
  C      -1.849474      3.156273      6.440929
  C      -2.360709      1.731000      6.243075
  C      -1.223285      0.731089      6.284375
  O      -1.785009     -0.584307      6.058946
  C      -0.888254     -1.607775      5.992425
  O       0.319423     -1.499867      6.152294
  N      -1.558007     -2.769897      5.728107
  C      -0.865420     -3.988776      5.410193
  C      -1.556876     -5.278207      5.891549
  C      -1.971127     -5.144944      7.377207
  C      -0.769715     -4.955711      8.311521
  C       0.366593     -5.974043      8.050868
  C      -0.057020     -7.048675      7.045332
  C      -0.488413     -6.413234      5.719808
  H      -2.271042      4.092130      3.425232
  H      -1.245457      3.804780      2.001375
  H      -1.920388      2.432176      2.898042
  H      -3.208259      2.854010      0.747427
  H      -3.539161      4.507556      1.269397
  H      -5.500979      3.082121      1.637141
  H      -4.859698      3.679003      3.200365
  H      -4.388508     -0.476809      3.669269
  H      -4.981802     -1.612720      1.001515
  H      -5.176510     -2.455381      2.537117
  H      -3.211747     -2.982505     -0.334514
  H      -3.099237     -1.275106      0.010013
  H      -0.970359     -2.229221     -0.995483
  H      -0.714247     -3.138058      0.488273
  H       0.484895     -1.208073      1.036696
  H      -0.530153     -0.151541      0.048228
  H      -2.132499      0.154225      1.739478
  H      -0.711198     -0.076281      2.744442
  H      -1.255751     -2.542152      2.885692
  H      -2.449083     -1.494759      3.648290
  H      -9.836674      1.296967      9.114255
  H      -9.643535      0.427240     10.655848
  H     -11.267695      0.742092     10.013152
  H     -10.848707     -0.792567      8.082755
  H     -10.615519     -1.656473      9.608037
  H      -8.121150     -1.267045      9.411757
  H      -8.394525     -0.476927      7.829512
  H      -8.762404     -4.616490      6.966486
  H      -6.817175     -5.880623      6.309833
  H      -5.918958     -4.364811      6.184681
  H      -8.191404     -6.780712      4.320470
  H      -9.134500     -5.450391      4.949026
  H      -9.831356     -6.175358      2.598463
  H      -8.308679     -5.518999      2.009058
  H      -9.621518     -3.604242      1.771483
  H     -10.715874     -4.039990      3.083038
  H      -9.348247     -3.102621      4.756554
  H      -8.984001     -2.025833      3.418628
  H      -6.879418     -2.674756      4.429151
  H      -6.984937     -3.411054      2.831647
  H      -2.675886      3.882684      6.425336
  H      -1.144013      3.437578      5.644175
  H      -1.327733      3.259383      7.407655
  H      -3.083926      1.470741      7.027010
  H      -2.887333      1.649291      5.283217
  H      -0.714646      0.739933      7.264051
  H      -0.465274      0.940637      5.505845
  H      -2.525834     -2.665415      5.445449
  H       0.114690     -3.925024      5.900547
  H      -0.664689     -4.088599      4.323454
  H      -2.663530     -4.297379      7.471490
  H      -2.531521     -6.047963      7.660841
  H      -0.387474     -3.932130      8.208232
  H      -1.133789     -5.042334      9.342561
  H       0.686874     -6.443361      8.994705
  H       1.254379     -5.450839      7.649470
  H      -0.878493     -7.655887      7.465292
  H       0.774324     -7.743626      6.856129
  H      -0.842421     -7.185822      5.025662
  H       0.399443     -5.975463      5.234359
  N      -4.437537     -3.092767      4.784616
  N      -4.677812     -2.080060      5.410174
  H      -5.491481     -2.138523      6.115077
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.891609032145
  N      -3.249734     -3.892669      2.214865
  C      -2.917624     -4.891192      1.179574
  C      -2.595778     -6.232304      1.809732
  N      -3.639582     -6.591909      2.798782
  C      -4.927744     -6.957399      2.178469
  C      -6.019594     -6.760823      3.199710
  N      -5.890882     -5.427242      3.823315
  Mo     -4.049373     -4.640001      3.865226
  N      -2.790502     -5.564856      5.117358
  C      -3.279929     -6.957603      5.202273
  C      -3.184030     -7.592425      3.810108
  H      -4.326200     -6.971488      5.547745
  H      -2.703417     -7.542073      5.933141
  H      -3.795777     -8.504391      3.747647
  H      -2.148001     -7.871673      3.579763
  H      -6.977928     -6.877717      2.682094
  H      -5.977252     -7.559263      3.966058
  H      -5.100292     -6.278102      1.334090
  H      -4.907144     -7.992998      1.798828
  H      -2.026900     -4.586947      0.612295
  H      -3.734214     -4.988114      0.440771
  H      -1.648137     -6.151941      2.358545
  H      -2.489169     -7.016039      1.039586
  C      -2.100599      3.436811      2.509556
  C      -3.319863      3.476688      1.588911
  C      -4.618069      3.067368      2.269028
  O      -4.548333      1.736315      2.852774
  C      -4.679431      0.700737      1.978965
  O      -4.881754      0.813977      0.774760
  N      -4.549644     -0.479757      2.650032
  C      -4.537371     -1.760345      1.991252
  C      -3.125258     -2.437877      1.815119
  C      -2.699634     -2.230217      0.335603
  C      -1.185825     -2.223304      0.118477
  C      -0.551458     -0.994425      0.805614
  C      -1.356950     -0.576090      2.051043
  C      -2.041499     -1.776672      2.708736
  C     -10.304836      0.457934      9.722972
  C     -10.253350     -0.876265      8.978865
  C      -8.841556     -1.203360      8.539274
  O      -8.867286     -2.521821      7.910867
  C      -7.752104     -2.896511      7.257020
  O      -6.755272     -2.167468      7.143239
  N      -7.883585     -4.150775      6.764129
  C      -6.878520     -4.833844      5.977156
  C      -7.139965     -4.857594      4.440488
  C      -8.404083     -5.717175      4.191684
  C      -9.057057     -5.439150      2.835372
  C      -9.653997     -4.016900      2.808165
  C      -8.901203     -3.077968      3.767575
  C      -7.416136     -3.437944      3.860800
  C      -1.827484      3.157659      6.443895
  C      -2.339014      1.730419      6.243773
  C      -1.198531      0.732393      6.296129
  O      -1.762110     -0.585541      6.079398
  C      -0.868998     -1.614564      6.015756
  O       0.339151     -1.512764      6.179635
  N      -1.547351     -2.772667      5.746443
  C      -0.861631     -3.991244      5.412756
  C      -1.550641     -5.285099      5.885768
  C      -1.962178     -5.164890      7.372791
  C      -0.761790     -4.968271      8.306879
  C       0.394361     -5.959726      8.023291
  C      -0.022917     -7.043786      7.025746
  C      -0.481235     -6.419684      5.703720
  H      -2.244073      4.081733      3.389145
  H      -1.198306      3.778574      1.981734
  H      -1.907194      2.417447      2.873837
  H      -3.162534      2.839667      0.706740
  H      -3.473556      4.500707      1.208479
  H      -5.462951      3.103385      1.567006
  H      -4.832116      3.712514      3.132295
  H      -4.388445     -0.440549      3.653380
  H      -4.994128     -1.615409      1.002201
  H      -5.187921     -2.439817      2.551644
  H      -3.219056     -2.941343     -0.322084
  H      -3.082564     -1.240205      0.043117
  H      -0.961649     -2.221712     -0.957863
  H      -0.730369     -3.141762      0.523119
  H       0.488901     -1.223426      1.087234
  H      -0.507226     -0.151636      0.095624
  H      -2.112617      0.170497      1.773053
  H      -0.700907     -0.084453      2.785889
  H      -1.284450     -2.543434      2.926777
  H      -2.473416     -1.479458      3.669663
  H      -9.935059      1.282693      9.093918
  H      -9.692727      0.431180     10.637895
  H     -11.335440      0.697984     10.016215
  H     -10.904761     -0.840803      8.093463
  H     -10.627638     -1.685639      9.622947
  H      -8.148187     -1.246111      9.394178
  H      -8.457581     -0.472217      7.812657
  H      -8.755106     -4.620920      6.985661
  H      -6.812955     -5.876169      6.328339
  H      -5.912913     -4.361950      6.189895
  H      -8.192520     -6.782873      4.352094
  H      -9.134340     -5.447285      4.970944
  H      -9.832950     -6.189208      2.625290
  H      -8.309997     -5.537970      2.031183
  H      -9.614348     -3.620379      1.782232
  H     -10.718122     -4.050465      3.087484
  H      -9.356445     -3.113947      4.768680
  H      -8.995320     -2.035020      3.431435
  H      -6.887478     -2.675111      4.442660
  H      -6.990342     -3.414071      2.846124
  H      -2.659681      3.874378      6.436320
  H      -1.124354      3.444332      5.645421
  H      -1.300451      3.266564      7.403477
  H      -3.077800      1.475364      7.021748
  H      -2.856608      1.641090      5.276912
  H      -0.691892      0.752032      7.274061
  H      -0.442241      0.934987      5.520442
  H      -2.510310     -2.652760      5.456239
  H       0.120407     -3.932051      5.899247
  H      -0.670137     -4.084297      4.323944
  H      -2.663704     -4.324664      7.473205
  H      -2.510830     -6.076754      7.650810
  H      -0.402428     -3.934611      8.222821
  H      -1.120166     -5.081836      9.338141
  H       0.743986     -6.421359      8.959457
  H       1.261077     -5.416761      7.607366
  H      -0.828266     -7.662624      7.457260
  H       0.816702     -7.727202      6.828540
  H      -0.844459     -7.201797      5.024588
  H       0.395231     -5.983128      5.198759
  N      -4.436184     -3.100273      4.793278
  N      -4.677971     -2.090739      5.422240
  H      -5.505772     -2.141011      6.113208
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.891865445973
  N      -3.247936     -3.881348      2.218914
  C      -2.925393     -4.872388      1.174878
  C      -2.599931     -6.218679      1.793009
  N      -3.634636     -6.585251      2.788364
  C      -4.926626     -6.951871      2.175879
  C      -6.012678     -6.760038      3.205612
  N      -5.890255     -5.422704      3.819621
  Mo     -4.046932     -4.639358      3.867275
  N      -2.792307     -5.572985      5.119130
  C      -3.280001     -6.965822      5.189042
  C      -3.171674     -7.588414      3.793252
  H      -4.328595     -6.984972      5.525473
  H      -2.708676     -7.553957      5.921455
  H      -3.772789     -8.506619      3.721397
  H      -2.131228     -7.853365      3.565410
  H      -6.975675     -6.886922      2.696666
  H      -5.958693     -7.554128      3.975125
  H      -5.107028     -6.270761      1.333856
  H      -4.906993     -7.986800      1.794176
  H      -2.038879     -4.568105      0.600282
  H      -3.748149     -4.962734      0.442704
  H      -1.647273     -6.141744      2.333449
  H      -2.500792     -6.996465      1.015627
  C      -2.094796      3.445645      2.492064
  C      -3.299944      3.468203      1.555319
  C      -4.608397      3.067132      2.221460
  O      -4.546578      1.740686      2.817730
  C      -4.691911      0.697084      1.956666
  O      -4.894261      0.798894      0.750946
  N      -4.578939     -0.476450      2.644289
  C      -4.559209     -1.762775      1.998432
  C      -3.140871     -2.425133      1.821580
  C      -2.716194     -2.211881      0.344996
  C      -1.202461     -2.209507      0.131172
  C      -0.567161     -0.982063      0.818941
  C      -1.370133     -0.560232      2.062457
  C      -2.064534     -1.757746      2.719136
  C     -10.320061      0.438296      9.730204
  C     -10.261255     -0.897635      8.989547
  C      -8.850563     -1.205249      8.531726
  O      -8.869961     -2.524210      7.908029
  C      -7.754931     -2.895678      7.251233
  O      -6.759321     -2.166363      7.138392
  N      -7.880832     -4.153679      6.762784
  C      -6.876717     -4.837582      5.974496
  C      -7.139291     -4.857249      4.437462
  C      -8.401285     -5.717979      4.184794
  C      -9.056751     -5.434219      2.831479
  C      -9.652590     -4.012055      2.810512
  C      -8.902416     -3.078328      3.775560
  C      -7.417482     -3.435642      3.863162
  C      -1.780368      3.151616      6.413579
  C      -2.296260      1.724148      6.243262
  C      -1.163672      0.718247      6.317743
  O      -1.736386     -0.594560      6.107947
  C      -0.853475     -1.627864      6.044470
  O       0.357027     -1.532602      6.205156
  N      -1.543812     -2.782197      5.784643
  C      -0.866999     -4.000764      5.431673
  C      -1.557161     -5.298043      5.897440
  C      -1.979565     -5.192958      7.385854
  C      -0.790370     -4.977563      8.330211
  C       0.392111     -5.929726      8.024299
  C      -0.002002     -7.028031      7.035939
  C      -0.484072     -6.428399      5.714960
  H      -2.253143      4.103550      3.360021
  H      -1.185835      3.782077      1.975286
  H      -1.905085      2.432074      2.870787
  H      -3.129677      2.817628      0.684062
  H      -3.449655      4.486007      1.159352
  H      -5.444305      3.094493      1.506386
  H      -4.835090      3.724101      3.076786
  H      -4.401486     -0.427347      3.645074
  H      -5.020620     -1.631108      1.012183
  H      -5.196471     -2.447982      2.566565
  H      -3.237350     -2.917989     -0.316605
  H      -3.097306     -1.219563      0.057433
  H      -0.974369     -2.208103     -0.944201
  H      -0.751928     -3.130789      0.536486
  H       0.471674     -1.211423      1.098958
  H      -0.523189     -0.139057      0.111101
  H      -2.120508      0.194487      1.784010
  H      -0.708880     -0.072185      2.795227
  H      -1.311167     -2.525507      2.946388
  H      -2.503572     -1.453673      3.675781
  H      -9.968481      1.264067      9.097208
  H      -9.698989      0.419561     10.635798
  H     -11.349078      0.668466     10.035791
  H     -10.930881     -0.876544      8.112276
  H     -10.611236     -1.712643      9.644534
  H      -8.143215     -1.238125      9.376262
  H      -8.485767     -0.471550      7.798991
  H      -8.749098     -4.628167      6.988932
  H      -6.814856     -5.880485      6.324362
  H      -5.907507     -4.369543      6.179855
  H      -8.187796     -6.783292      4.338136
  H      -9.129719     -5.455168      4.967048
  H      -9.833038     -6.183263      2.619496
  H      -8.311562     -5.530302      2.026313
  H      -9.609055     -3.610294      1.788198
  H     -10.715928     -4.046681      3.085585
  H      -9.355938     -3.123483      4.776145
  H      -9.000058     -2.033197      3.447677
  H      -6.888175     -2.673586      4.445589
  H      -6.995068     -3.408412      2.847777
  H      -2.610809      3.870195      6.398529
  H      -1.086380      3.422210      5.604443
  H      -1.246461      3.275485      7.367235
  H      -3.038289      1.489887      7.024951
  H      -2.811337      1.618993      5.273674
  H      -0.666011      0.742873      7.299102
  H      -0.400325      0.905097      5.545933
  H      -2.501678     -2.648496      5.482438
  H       0.119005     -3.948594      5.909365
  H      -0.689069     -4.085532      4.339033
  H      -2.698066     -4.368459      7.489461
  H      -2.512995     -6.118635      7.654689
  H      -0.460790     -3.925963      8.273391
  H      -1.148631     -5.129587      9.365460
  H       0.770379     -6.375525      8.952605
  H       1.228710     -5.363504      7.595662
  H      -0.786435     -7.661768      7.478435
  H       0.850955     -7.692937      6.835665
  H      -0.848610     -7.225161      5.058604
  H       0.378402     -5.995952      5.189047
  N      -4.434058     -3.103304      4.803606
  N      -4.671943     -2.097622      5.439372
  H      -5.504036     -2.143563      6.125114
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.892253844049
  N      -3.263711     -3.875485      2.221457
  C      -2.970510     -4.857124      1.161544
  C      -2.627936     -6.207299      1.763436
  N      -3.640984     -6.583173      2.777599
  C      -4.941534     -6.958799      2.186745
  C      -6.014863     -6.771113      3.231612
  N      -5.895323     -5.429281      3.831924
  Mo     -4.050871     -4.645502      3.870442
  N      -2.791801     -5.579055      5.117030
  C      -3.272715     -6.974302      5.175237
  C      -3.156476     -7.585016      3.774285
  H      -4.322242     -7.002911      5.508363
  H      -2.701169     -7.564055      5.906241
  H      -3.739578     -8.515006      3.696989
  H      -2.111098     -7.825810      3.542883
  H      -6.984357     -6.910662      2.737448
  H      -5.944607     -7.558659      4.005292
  H      -5.139525     -6.281461      1.345369
  H      -4.922750     -7.994317      1.807583
  H      -2.100765     -4.551499      0.562748
  H      -3.813714     -4.941160      0.452062
  H      -1.664321     -6.128956      2.284774
  H      -2.542136     -6.979366      0.978617
  C      -2.077325      3.450622      2.475556
  C      -3.272133      3.459599      1.522775
  C      -4.589587      3.074749      2.179807
  O      -4.544483      1.751332      2.782979
  C      -4.706096      0.701035      1.930102
  O      -4.906230      0.792460      0.723729
  N      -4.611979     -0.466696      2.630932
  C      -4.584658     -1.762449      2.004233
  C      -3.158661     -2.414526      1.840172
  C      -2.714224     -2.185886      0.372760
  C      -1.196127     -2.194312      0.180833
  C      -0.563628     -0.977227      0.885510
  C      -1.381109     -0.558273      2.120787
  C      -2.094763     -1.754408      2.759701
  C     -10.382291      0.412660      9.717245
  C     -10.299374     -0.931123      8.992730
  C      -8.887921     -1.211402      8.519988
  O      -8.885531     -2.537030      7.912981
  C      -7.768567     -2.897563      7.254051
  O      -6.786584     -2.151464      7.124165
  N      -7.881971     -4.161481      6.778430
  C      -6.877822     -4.841239      5.987324
  C      -7.142824     -4.860627      4.450093
  C      -8.409064     -5.714813      4.197824
  C      -9.058031     -5.433690      2.840469
  C      -9.642691     -4.005723      2.807052
  C      -8.896732     -3.074299      3.777308
  C      -7.412899     -3.437116      3.874565
  C      -1.721526      3.158705      6.379945
  C      -2.248720      1.733716      6.223348
  C      -1.124147      0.718815      6.310866
  O      -1.708537     -0.591662      6.113338
  C      -0.837249     -1.636461      6.054712
  O       0.374194     -1.554924      6.216415
  N      -1.538857     -2.783864      5.797745
  C      -0.870704     -4.004241      5.431893
  C      -1.556513     -5.303670      5.892996
  C      -1.972535     -5.201943      7.380340
  C      -0.779942     -4.983257      8.320903
  C       0.415496     -5.916359      8.006090
  C       0.025519     -7.021193      7.022686
  C      -0.480187     -6.430982      5.702587
  H      -2.245017      4.128529      3.328796
  H      -1.158961      3.770669      1.965239
  H      -1.895822      2.444123      2.877592
  H      -3.094668      2.791607      0.663501
  H      -3.415275      4.471466      1.109358
  H      -5.418881      3.104295      1.459416
  H      -4.814659      3.739308      3.028306
  H      -4.420814     -0.401980      3.627796
  H      -5.047124     -1.654939      1.015540
  H      -5.212960     -2.442660      2.587466
  H      -3.231836     -2.879532     -0.304326
  H      -3.085923     -1.187094      0.091790
  H      -0.950617     -2.188392     -0.891179
  H      -0.758985     -3.121410      0.588147
  H       0.469293     -1.214063      1.176959
  H      -0.505663     -0.130666      0.185860
  H      -2.122231      0.204531      1.837159
  H      -0.725554     -0.079041      2.864286
  H      -1.350240     -2.528490      2.994613
  H      -2.545991     -1.451219      3.711644
  H     -10.071636      1.242361      9.066451
  H      -9.737536      0.425194     10.610013
  H     -11.411558      0.613639     10.042102
  H     -10.983044     -0.937325      8.125468
  H     -10.618395     -1.746094      9.661602
  H      -8.168118     -1.217822      9.354018
  H      -8.550695     -0.478914      7.775959
  H      -8.745838     -4.641615      7.008662
  H      -6.812958     -5.883615      6.337459
  H      -5.908622     -4.370975      6.184780
  H      -8.202187     -6.781255      4.357190
  H      -9.138677     -5.444315      4.977063
  H      -9.839988     -6.177767      2.630916
  H      -8.310414     -5.541759      2.038288
  H      -9.582480     -3.607512      1.783332
  H     -10.710650     -4.030199      3.069024
  H      -9.357957     -3.117777      4.775294
  H      -8.989275     -2.028815      3.447848
  H      -6.883664     -2.676993      4.459774
  H      -6.984066     -3.411321      2.861206
  H      -2.548340      3.880317      6.364652
  H      -1.029713      3.418705      5.564154
  H      -1.181856      3.287607      7.328743
  H      -2.997313      1.514703      7.005793
  H      -2.762550      1.620805      5.251635
  H      -0.626511      0.749690      7.290486
  H      -0.361954      0.890803      5.538727
  H      -2.492409     -2.636909      5.488381
  H       0.118337     -3.958850      5.899943
  H      -0.704204     -4.081601      4.339781
  H      -2.694361     -4.379486      7.484135
  H      -2.500008     -6.129609      7.649607
  H      -0.464664     -3.930247      8.273023
  H      -1.132081     -5.147111      9.351375
  H       0.809736     -6.358589      8.931321
  H       1.242798     -5.335157      7.571232
  H      -0.746655     -7.666194      7.473610
  H       0.886249     -7.675300      6.816687
  H      -0.852271     -7.237042      5.059331
  H       0.372601     -5.996568      5.159397
  N      -4.433281     -3.114836      4.816907
  N      -4.662503     -2.110871      5.457163
  H      -5.498223     -2.152852      6.137057
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.892534082651
  N      -3.271628     -3.864050      2.231704
  C      -2.989639     -4.834269      1.161033
  C      -2.639034     -6.188234      1.749475
  N      -3.644103     -6.572886      2.765871
  C      -4.943235     -6.946099      2.175262
  C      -6.016618     -6.761652      3.214798
  N      -5.896278     -5.425175      3.832330
  Mo     -4.052610     -4.647079      3.873845
  N      -2.800529     -5.587161      5.117808
  C      -3.283249     -6.982563      5.160201
  C      -3.156710     -7.580271      3.753958
  H      -4.335875     -7.013785      5.485957
  H      -2.718176     -7.581121      5.889470
  H      -3.730628     -8.514653      3.664736
  H      -2.107688     -7.807278      3.525603
  H      -6.981349     -6.889985      2.711167
  H      -5.956178     -7.563245      3.977357
  H      -5.141058     -6.267328      1.337368
  H      -4.924275     -7.980668      1.792068
  H      -2.128379     -4.523256      0.554645
  H      -3.840621     -4.912488      0.460973
  H      -1.673025     -6.108917      2.266583
  H      -2.555805     -6.954419      0.958811
  C      -2.098917      3.448233      2.466325
  C      -3.271621      3.441981      1.482575
  C      -4.602535      3.084026      2.123066
  O      -4.575144      1.770075      2.748982
  C      -4.739703      0.706501      1.905647
  O      -4.938904      0.782709      0.700075
  N      -4.656170     -0.455080      2.619932
  C      -4.606383     -1.759628      2.011308
  C      -3.170293     -2.398369      1.865619
  C      -2.706602     -2.155317      0.407130
  C      -1.185604     -2.167155      0.236991
  C      -0.562082     -0.959304      0.958788
  C      -1.406732     -0.543545      2.179932
  C      -2.125454     -1.737913      2.803794
  C     -10.360713      0.430014      9.712036
  C     -10.288107     -0.926707      9.006088
  C      -8.887763     -1.206837      8.501553
  O      -8.887626     -2.544893      7.917322
  C      -7.772793     -2.905541      7.253643
  O      -6.796429     -2.154813      7.110552
  N      -7.883745     -4.171632      6.788246
  C      -6.882786     -4.849608      5.992208
  C      -7.146984     -4.867709      4.454070
  C      -8.405762     -5.731758      4.200017
  C      -9.048043     -5.466338      2.836038
  C      -9.641028     -4.042131      2.786812
  C      -8.918285     -3.103156      3.768289
  C      -7.430745     -3.447056      3.881187
  C      -1.657046      3.164128      6.343966
  C      -2.196366      1.742213      6.207558
  C      -1.083029      0.717568      6.312840
  O      -1.681202     -0.589483      6.126975
  C      -0.819510     -1.649541      6.088461
  O       0.390712     -1.583088      6.252966
  N      -1.536614     -2.790042      5.832826
  C      -0.878367     -4.012044      5.450657
  C      -1.565858     -5.317950      5.898405
  C      -1.978705     -5.232700      7.387836
  C      -0.785399     -5.003185      8.324234
  C       0.427965     -5.905270      7.990210
  C       0.046850     -7.018619      7.014810
  C      -0.488310     -6.444224      5.697456
  H      -2.280355      4.156911      3.289237
  H      -1.163725      3.737203      1.967191
  H      -1.937374      2.455666      2.915290
  H      -3.080838      2.749095      0.647644
  H      -3.401269      4.443711      1.034468
  H      -5.418541      3.111879      1.386826
  H      -4.834185      3.763105      2.955801
  H      -4.455451     -0.369202      3.612429
  H      -5.063072     -1.676737      1.012533
  H      -5.229938     -2.437522      2.606776
  H      -3.215368     -2.841914     -0.283058
  H      -3.074075     -1.152984      0.129479
  H      -0.923183     -2.155653     -0.830320
  H      -0.757690     -3.097965      0.644984
  H       0.465962     -1.203274      1.272091
  H      -0.483620     -0.109174      0.263965
  H      -2.146876      0.212153      1.885789
  H      -0.769615     -0.059731      2.932313
  H      -1.382719     -2.510292      3.044819
  H      -2.590015     -1.436871      3.749006
  H     -10.068571      1.249677      9.035172
  H      -9.697759      0.462931     10.589022
  H     -11.381112      0.632494     10.063581
  H     -10.986702     -0.951154      8.155402
  H     -10.590072     -1.731998      9.697511
  H      -8.150847     -1.186723      9.320531
  H      -8.572279     -0.484902      7.731500
  H      -8.746265     -4.651669      7.021007
  H      -6.817258     -5.892164      6.341135
  H      -5.913023     -4.379574      6.185896
  H      -8.192667     -6.796778      4.368774
  H      -9.142022     -5.459882      4.973976
  H      -9.824286     -6.216447      2.628599
  H      -8.294903     -5.577576      2.039051
  H      -9.563281     -3.647180      1.762061
  H     -10.714497     -4.070550      3.028797
  H      -9.389856     -3.153128      4.761985
  H      -9.021096     -2.058727      3.439466
  H      -6.917947     -2.682563      4.474027
  H      -6.993204     -3.413385      2.871873
  H      -2.477657      3.892472      6.318200
  H      -0.962519      3.406229      5.523078
  H      -1.117556      3.301109      7.292620
  H      -2.946275      1.539408      6.991065
  H      -2.710269      1.621405      5.239949
  H      -0.590144      0.755263      7.296214
  H      -0.313474      0.871589      5.542651
  H      -2.481932     -2.628278      5.507142
  H       0.115511     -3.976539      5.915289
  H      -0.719483     -4.074806      4.355113
  H      -2.712175     -4.421250      7.499827
  H      -2.489915     -6.170506      7.653020
  H      -0.493038     -3.946055      8.289362
  H      -1.128369     -5.187070      9.351734
  H       0.847071     -6.339026      8.907789
  H       1.234809     -5.304587      7.543730
  H      -0.708928     -7.676121      7.476611
  H       0.917254     -7.658985      6.802590
  H      -0.870992     -7.261747      5.074813
  H       0.350479     -6.012193      5.129376
  N      -4.435963     -3.125201      4.830274
  N      -4.662245     -2.116955      5.464676
  H      -5.504933     -2.150144      6.135001
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.893270228041
  N      -3.287389     -3.888865      2.191174
  C      -2.997071     -4.875968      1.136638
  C      -2.648619     -6.219408      1.751468
  N      -3.657747     -6.584864      2.773402
  C      -4.956237     -6.970440      2.184482
  C      -6.036241     -6.766539      3.218691
  N      -5.914595     -5.423276      3.815875
  Mo     -4.071247     -4.640063      3.847202
  N      -2.823759     -5.555224      5.117392
  C      -3.296957     -6.953560      5.178180
  C      -3.169241     -7.573489      3.781383
  H      -4.348188     -6.986719      5.505079
  H      -2.728706     -7.538592      5.915558
  H      -3.740229     -8.510854      3.707845
  H      -2.119365     -7.801026      3.557997
  H      -7.000887     -6.903267      2.716264
  H      -5.978297     -7.552290      3.997284
  H      -5.151166     -6.307701      1.331005
  H      -4.934358     -8.011922      1.820712
  H      -2.131824     -4.572730      0.531903
  H      -3.843551     -4.966099      0.431844
  H      -1.684618     -6.130638      2.271345
  H      -2.562021     -7.000850      0.975997
  C      -2.067089      3.423746      2.551386
  C      -3.167283      3.397946      1.490509
  C      -4.539903      3.046209      2.041093
  O      -4.561767      1.737084      2.674868
  C      -4.697581      0.674995      1.825999
  O      -4.837932      0.752467      0.612433
  N      -4.658604     -0.485019      2.544758
  C      -4.601997     -1.789257      1.938873
  C      -3.167272     -2.428942      1.815566
  C      -2.677977     -2.190123      0.363724
  C      -1.152924     -2.197327      0.222801
  C      -0.544459     -0.988199      0.957183
  C      -1.411085     -0.573359      2.163003
  C      -2.138753     -1.770047      2.772410
  C     -10.374831      0.347265      9.781016
  C     -10.301369     -1.008761      9.077034
  C      -8.906277     -1.276094      8.551834
  O      -8.904169     -2.608914      7.958158
  C      -7.791232     -2.955790      7.283958
  O      -6.815291     -2.201664      7.154362
  N      -7.901694     -4.214028      6.793896
  C      -6.899477     -4.874455      5.984708
  C      -7.163132     -4.863374      4.446288
  C      -8.429944     -5.712797      4.181582
  C      -9.081282     -5.413226      2.828870
  C      -9.661868     -3.983025      2.812964
  C      -8.920969     -3.069381      3.804285
  C      -7.436291     -3.430541      3.898609
  C      -1.628667      3.217068      6.355061
  C      -2.179450      1.799310      6.220978
  C      -1.081961      0.762108      6.362741
  O      -1.692944     -0.539053      6.186133
  C      -0.842080     -1.604045      6.139960
  O       0.371628     -1.544249      6.276516
  N      -1.568694     -2.739094      5.897268
  C      -0.921906     -3.949339      5.459486
  C      -1.587389     -5.270312      5.893096
  C      -1.987001     -5.209914      7.387004
  C      -0.786417     -4.973643      8.314096
  C       0.436991     -5.851230      7.956777
  C       0.063609     -6.957280      6.969932
  C      -0.494607     -6.374491      5.665966
  H      -2.303499      4.147833      3.346581
  H      -1.100535      3.705136      2.112367
  H      -1.938626      2.439404      3.025587
  H      -2.917265      2.692088      0.682860
  H      -3.264266      4.391457      1.019805
  H      -5.302443      3.069404      1.251194
  H      -4.826940      3.732008      2.849458
  H      -4.490299     -0.401187      3.544106
  H      -5.043496     -1.707605      0.935792
  H      -5.234704     -2.465901      2.525170
  H      -3.171509     -2.880723     -0.334044
  H      -3.042670     -1.190396      0.075590
  H      -0.869742     -2.186289     -0.840136
  H      -0.731000     -3.126455      0.639455
  H       0.476746     -1.231573      1.288706
  H      -0.453625     -0.138103      0.265498
  H      -2.146123      0.182821      1.855631
  H      -0.788598     -0.090902      2.930062
  H      -1.397888     -2.541306      3.025402
  H      -2.621201     -1.472821      3.710881
  H     -10.102076      1.167572      9.098652
  H      -9.695941      0.388024     10.645977
  H     -11.391346      0.540496     10.148609
  H     -11.013357     -1.040775      8.237880
  H     -10.585235     -1.814591      9.773097
  H      -8.157933     -1.253929      9.359007
  H      -8.607471     -0.548240      7.782785
  H      -8.764335     -4.700776      7.016927
  H      -6.832471     -5.923949      6.312061
  H      -5.931456     -4.407382      6.191273
  H      -8.224170     -6.782445      4.326212
  H      -9.158797     -5.452147      4.965863
  H      -9.866031     -6.152402      2.613432
  H      -8.336381     -5.514640      2.023115
  H      -9.590240     -3.569035      1.795578
  H     -10.733036     -4.006464      3.064793
  H      -9.384454     -3.132241      4.800798
  H      -9.015411     -2.018151      3.494919
  H      -6.911416     -2.681110      4.500736
  H      -7.005806     -3.384085      2.886860
  H      -2.437152      3.958353      6.294452
  H      -0.908578      3.440665      5.553775
  H      -1.116791      3.357065      7.319470
  H      -2.946787      1.611873      6.988353
  H      -2.671912      1.675399      5.241916
  H      -0.605263      0.805823      7.354466
  H      -0.296707      0.895741      5.602053
  H      -2.525255     -2.571631      5.612051
  H       0.087466     -3.922449      5.887494
  H      -0.800502     -3.980333      4.359167
  H      -2.731241     -4.411775      7.516330
  H      -2.482393     -6.157927      7.646468
  H      -0.509296     -3.911115      8.288812
  H      -1.115463     -5.176675      9.342629
  H       0.872107     -6.290515      8.865629
  H       1.230340     -5.230356      7.508960
  H      -0.677080     -7.633843      7.430496
  H       0.942126     -7.579010      6.739285
  H      -0.871265     -7.188914      5.036239
  H       0.330822     -5.920744      5.093683
  N      -4.460528     -3.092346      4.761378
  N      -4.682803     -2.065669      5.367529
  H      -5.524005     -2.081736      6.040118
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.893203185437
  N      -3.327015     -3.896026      2.192352
  C      -3.044828     -4.874134      1.123127
  C      -2.674484     -6.218592      1.724747
  N      -3.663755     -6.600449      2.764238
  C      -4.968858     -7.003382      2.196693
  C      -6.037285     -6.811953      3.251957
  N      -5.917902     -5.467374      3.842242
  Mo     -4.081005     -4.663159      3.855889
  N      -2.801518     -5.572043      5.104361
  C      -3.251580     -6.979577      5.162160
  C      -3.142658     -7.587848      3.758894
  H      -4.295050     -7.031010      5.510491
  H      -2.659236     -7.562117      5.881994
  H      -3.702190     -8.532742      3.691035
  H      -2.094506     -7.800265      3.513218
  H      -7.009579     -6.960237      2.766141
  H      -5.957907     -7.591167      4.034504
  H      -5.185950     -6.342449      1.344646
  H      -4.937771     -8.044029      1.831628
  H      -2.189428     -4.556798      0.509838
  H      -3.901195     -4.966729      0.428889
  H      -1.702775     -6.124769      2.228864
  H      -2.592894     -6.995324      0.944180
  C      -2.098760      3.411913      2.712632
  C      -3.152807      3.369609      1.612764
  C      -4.548301      3.016054      2.108587
  O      -4.596717      1.710698      2.746654
  C      -4.718036      0.654969      1.894508
  O      -4.824868      0.739334      0.677198
  N      -4.695620     -0.507685      2.607885
  C      -4.640914     -1.804028      1.987829
  C      -3.208017     -2.432630      1.840447
  C      -2.731885     -2.162239      0.390193
  C      -1.209593     -2.150605      0.239646
  C      -0.605965     -0.948240      0.997453
  C      -1.463549     -0.566126      2.216837
  C      -2.176181     -1.787584      2.805055
  C     -10.383715      0.583950      9.471085
  C     -10.281702     -0.831448      8.909208
  C      -8.904649     -1.090788      8.335230
  O      -8.873498     -2.470588      7.868156
  C      -7.776606     -2.838736      7.178284
  O      -6.832360     -2.069065      6.946975
  N      -7.864765     -4.136225      6.789687
  C      -6.866717     -4.825158      5.999841
  C      -7.164604     -4.898439      4.471687
  C      -8.425052     -5.776169      4.275825
  C      -9.115046     -5.545100      2.929368
  C      -9.717182     -4.125345      2.867780
  C      -8.963057     -3.159087      3.796160
  C      -7.472002     -3.495859      3.866132
  C      -1.620352      3.197056      6.484258
  C      -2.166542      1.779392      6.308177
  C      -1.070498      0.740916      6.461998
  O      -1.679308     -0.557773      6.265102
  C      -0.829398     -1.616247      6.184013
  O       0.386661     -1.554923      6.300573
  N      -1.558412     -2.749834      5.949267
  C      -0.921282     -3.938046      5.440060
  C      -1.550502     -5.280424      5.855432
  C      -1.905954     -5.266237      7.361562
  C      -0.679699     -5.031552      8.256924
  C       0.545692     -5.877322      7.835636
  C       0.159763     -6.964772      6.832235
  C      -0.448980     -6.358138      5.564091
  H      -2.366326      4.140139      3.492670
  H      -1.116510      3.697630      2.308721
  H      -1.989966      2.431406      3.192564
  H      -2.866790      2.659001      0.824403
  H      -3.227788      4.355846      1.130513
  H      -5.276265      3.030050      1.287458
  H      -4.873797      3.706852      2.898686
  H      -4.536781     -0.436426      3.609803
  H      -5.092530     -1.709108      0.994035
  H      -5.265058     -2.492324      2.568063
  H      -3.225282     -2.843878     -0.317354
  H      -3.105884     -1.161321      0.125209
  H      -0.934221     -2.114525     -0.824663
  H      -0.777423     -3.084994      0.633871
  H       0.417134     -1.189860      1.316068
  H      -0.527719     -0.081646      0.324749
  H      -2.204958      0.194734      1.930180
  H      -0.837921     -0.098305      2.993880
  H      -1.424757     -2.557264      3.036203
  H      -2.655490     -1.520609      3.753859
  H     -10.191560      1.337566      8.696768
  H      -9.658238      0.744191     10.283312
  H     -11.388053      0.769362      9.873882
  H     -11.038387     -0.981954      8.122172
  H     -10.485733     -1.569716      9.696796
  H      -8.115311     -0.962593      9.089696
  H      -8.682333     -0.429751      7.489729
  H      -8.707936     -4.628428      7.071957
  H      -6.769495     -5.853583      6.382492
  H      -5.905520     -4.326493      6.162120
  H      -8.201371     -6.834388      4.462549
  H      -9.137731     -5.490307      5.064650
  H      -9.893995     -6.304195      2.767429
  H      -8.390113     -5.670778      2.109399
  H      -9.680682     -3.755113      1.832812
  H     -10.779429     -4.153250      3.150890
  H      -9.398537     -3.184231      4.805867
  H      -9.080145     -2.123737      3.443679
  H      -6.943885     -2.712301      4.420289
  H      -7.067994     -3.489106      2.842767
  H      -2.425927      3.940154      6.408585
  H      -0.873360      3.435190      5.715535
  H      -1.141092      3.322088      7.465828
  H      -2.957679      1.579510      7.049013
  H      -2.630064      1.669933      5.310766
  H      -0.610654      0.774778      7.461262
  H      -0.272505      0.881880      5.716040
  H      -2.527982     -2.578972      5.719642
  H       0.106172     -3.912527      5.818369
  H      -0.851165     -3.930061      4.336006
  H      -2.659083     -4.485902      7.535556
  H      -2.377757     -6.228866      7.612379
  H      -0.420801     -3.961078      8.250438
  H      -0.970864     -5.270335      9.292033
  H       1.020089     -6.329855      8.719141
  H       1.310961     -5.229791      7.375265
  H      -0.553846     -7.665789      7.298407
  H       1.039868     -7.563306      6.555046
  H      -0.833444     -7.160027      4.924106
  H       0.349626     -5.876255      4.977534
  N      -4.477484     -3.124210      4.781172
  N      -4.702346     -2.103208      5.398554
  H      -5.514402     -2.147903      6.101839
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.894131541171
  N      -3.323970     -3.883303      2.188572
  C      -3.043705     -4.859038      1.119477
  C      -2.682591     -6.206158      1.719972
  N      -3.676551     -6.581970      2.755876
  C      -4.981060     -6.975298      2.182522
  C      -6.052919     -6.778502      3.231030
  N      -5.926726     -5.438597      3.829586
  Mo     -4.085776     -4.646581      3.849174
  N      -2.824474     -5.564368      5.106749
  C      -3.274544     -6.971431      5.155413
  C      -3.164966     -7.574554      3.749679
  H      -4.318592     -7.023628      5.501670
  H      -2.684040     -7.558962      5.873163
  H      -3.728232     -8.516694      3.676555
  H      -2.117045     -7.790135      3.506827
  H      -7.023199     -6.916074      2.738265
  H      -5.985043     -7.563421      4.009326
  H      -5.190042     -6.313287      1.330498
  H      -4.955171     -8.015748      1.816789
  H      -2.185820     -4.543763      0.509103
  H      -3.898469     -4.944477      0.423427
  H      -1.712095     -6.117443      2.227618
  H      -2.603779     -6.983301      0.939497
  C      -1.953509      3.426956      2.439843
  C      -3.028458      3.354419      1.358839
  C      -4.421405      3.055747      1.892760
  O      -4.487991      1.777168      2.582887
  C      -4.640172      0.689213      1.772182
  O      -4.752652      0.728024      0.553562
  N      -4.648725     -0.445974      2.529968
  C      -4.612185     -1.766876      1.960476
  C      -3.185647     -2.421802      1.833626
  C      -2.694379     -2.177079      0.384150
  C      -1.170002     -2.198373      0.245838
  C      -0.548626     -1.000629      0.992356
  C      -1.410500     -0.586024      2.199941
  C      -2.148247     -1.785141      2.797066
  C     -10.382164      0.417607      9.702323
  C     -10.286588     -0.975313      9.081572
  C      -8.912363     -1.215038      8.492216
  O      -8.887145     -2.573267      7.963072
  C      -7.789542     -2.910844      7.258753
  O      -6.841301     -2.134996      7.069880
  N      -7.878966     -4.189341      6.814690
  C      -6.879342     -4.847309      6.000246
  C      -7.172386     -4.878264      4.467837
  C      -8.430917     -5.751835      4.244762
  C      -9.111057     -5.493639      2.898014
  C      -9.711944     -4.072219      2.858577
  C      -8.965717     -3.124832      3.812968
  C      -7.474904     -3.463563      3.888847
  C      -1.721188      3.214600      6.586784
  C      -2.270022      1.799755      6.410239
  C      -1.169771      0.760744      6.519651
  O      -1.775969     -0.538886      6.316254
  C      -0.916769     -1.590055      6.206963
  O       0.298622     -1.519929      6.321864
  N      -1.634760     -2.734439      5.982089
  C      -0.979482     -3.911378      5.463921
  C      -1.583450     -5.268518      5.868794
  C      -1.948171     -5.268576      7.372138
  C      -0.730321     -5.017285      8.274215
  C       0.513900     -5.836222      7.855396
  C       0.152385     -6.927854      6.847969
  C      -0.465366     -6.331112      5.577813
  H      -2.191739      4.201500      3.184984
  H      -0.973036      3.667475      2.005910
  H      -1.855791      2.469973      2.970709
  H      -2.770340      2.598374      0.601150
  H      -3.093127      4.318290      0.828186
  H      -5.162335      3.055025      1.083267
  H      -4.716344      3.785268      2.658984
  H      -4.482970     -0.337436      3.527743
  H      -5.065349     -1.705662      0.962637
  H      -5.243999     -2.422783      2.569676
  H      -3.193619     -2.859724     -0.318059
  H      -3.049671     -1.173000      0.102575
  H      -0.885043     -2.181786     -0.816624
  H      -0.760192     -3.136351      0.655591
  H       0.467690     -1.259648      1.323422
  H      -0.445883     -0.145283      0.309191
  H      -2.135961      0.182401      1.898497
  H      -0.784042     -0.118722      2.974405
  H      -1.411003     -2.564984      3.035095
  H      -2.625319     -1.502297      3.743260
  H     -10.189917      1.202324      8.955988
  H      -9.653681      0.543569     10.517963
  H     -11.383555      0.589747     10.118472
  H     -11.044152     -1.091330      8.290551
  H     -10.492529     -1.745312      9.840288
  H      -8.121629     -1.121082      9.251259
  H      -8.687814     -0.517075      7.674324
  H      -8.722079     -4.692026      7.075371
  H      -6.780425     -5.887040      6.350137
  H      -5.919221     -4.352623      6.179465
  H      -8.207269     -6.814469      4.409748
  H      -9.149370     -5.483611      5.035375
  H      -9.889295     -6.248766      2.716226
  H      -8.380066     -5.604848      2.080862
  H      -9.664768     -3.681834      1.830801
  H     -10.777609     -4.104040      3.130789
  H      -9.410172     -3.169096      4.818666
  H      -9.079664     -2.082762      3.479785
  H      -6.951446     -2.691734      4.462058
  H      -7.063323     -3.436595      2.868451
  H      -2.527878      3.958901      6.539245
  H      -0.994367      3.461154      5.799799
  H      -1.217906      3.327516      7.558815
  H      -3.035916      1.589786      7.172717
  H      -2.763166      1.703455      5.427324
  H      -0.685597      0.780953      7.508375
  H      -0.390137      0.915052      5.757272
  H      -2.609589     -2.576859      5.755003
  H       0.049878     -3.871604      5.837263
  H      -0.914765     -3.892355      4.359766
  H      -2.715703     -4.501754      7.545516
  H      -2.404231     -6.239748      7.616905
  H      -0.491855     -3.944369      8.274803
  H      -1.022429     -5.266813      9.304241
  H       0.993725     -6.282709      8.738622
  H       1.268266     -5.171885      7.400707
  H      -0.550209     -7.643275      7.309982
  H       1.045201     -7.509511      6.573557
  H      -0.839635     -7.140808      4.941281
  H       0.325733     -5.839173      4.988537
  N      -4.466763     -3.105167      4.775173
  N      -4.676653     -2.078108      5.387640
  H      -5.502799     -2.108249      6.073351
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.893707245462
  N      -3.271658     -3.882144      2.211730
  C      -2.956857     -4.858497      1.153694
  C      -2.625012     -6.208182      1.762435
  N      -3.655091     -6.577720      2.763709
  C      -4.945911     -6.949483      2.149803
  C      -6.043075     -6.749806      3.167428
  N      -5.916861     -5.418672      3.790885
  Mo     -4.072378     -4.644436      3.852599
  N      -2.852710     -5.580860      5.136208
  C      -3.319636     -6.982461      5.171239
  C      -3.186211     -7.581553      3.765883
  H      -4.371427     -7.022924      5.497082
  H      -2.748348     -7.580145      5.896685
  H      -3.762863     -8.513700      3.675047
  H      -2.136534     -7.814590      3.547727
  H      -6.999625     -6.867032      2.645115
  H      -6.006096     -7.548606      3.934498
  H      -5.121966     -6.278101      1.299623
  H      -4.921535     -7.987136      1.775879
  H      -2.078840     -4.544678      0.572577
  H      -3.788448     -4.941442      0.430788
  H      -1.670933     -6.128501      2.300872
  H      -2.528516     -6.984658      0.983635
  C      -2.234081      3.469670      2.681415
  C      -3.150969      3.366683      1.463386
  C      -4.590725      3.016625      1.806294
  O      -4.690848      1.735149      2.488246
  C      -4.720286      0.637992      1.676789
  O      -4.735946      0.665521      0.452236
  N      -4.745003     -0.492603      2.442275
  C      -4.620339     -1.815015      1.887296
  C      -3.164487     -2.419223      1.846370
  C      -2.610082     -2.173742      0.420599
  C      -1.081863     -2.139500      0.359617
  C      -0.542540     -0.910274      1.119666
  C      -1.479695     -0.513168      2.276312
  C      -2.201554     -1.732279      2.850695
  C     -10.241496      0.328142      9.886045
  C     -10.191147     -1.036487      9.197571
  C      -8.826741     -1.289212      8.590709
  O      -8.847636     -2.619310      7.990511
  C      -7.753414     -2.967211      7.285354
  O      -6.768183     -2.228136      7.154962
  N      -7.886093     -4.218239      6.780750
  C      -6.896657     -4.880840      5.957013
  C      -7.163855     -4.856210      4.419192
  C      -8.433326     -5.698811      4.146012
  C      -9.086048     -5.383489      2.797750
  C      -9.657759     -3.950050      2.794290
  C      -8.906675     -3.046935      3.787440
  C      -7.425086     -3.419822      3.876216
  C      -1.554815      3.212456      6.195426
  C      -2.143893      1.806404      6.104568
  C      -1.080022      0.746173      6.309959
  O      -1.722318     -0.546188      6.182639
  C      -0.887412     -1.622574      6.146484
  O       0.329822     -1.570252      6.252429
  N      -1.628290     -2.763534      5.963842
  C      -0.985106     -3.968139      5.494786
  C      -1.624260     -5.302729      5.922257
  C      -2.024050     -5.263743      7.417910
  C      -0.823231     -5.010774      8.340520
  C       0.414163     -5.860581      7.963346
  C       0.052871     -6.972542      6.979311
  C      -0.527496     -6.400584      5.682019
  H      -2.598318      4.229417      3.389074
  H      -1.213778      3.748623      2.383957
  H      -2.173813      2.512100      3.220583
  H      -2.766056      2.623644      0.748031
  H      -3.177826      4.329951      0.925607
  H      -5.218168      2.990070      0.904246
  H      -5.013476      3.732490      2.526307
  H      -4.658767     -0.373188      3.448732
  H      -5.017715     -1.778858      0.862559
  H      -5.262624     -2.489689      2.464648
  H      -3.047214     -2.883700     -0.295166
  H      -2.988328     -1.187775      0.106948
  H      -0.744937     -2.123806     -0.686655
  H      -0.659158     -3.057573      0.801404
  H       0.465441     -1.128521      1.506486
  H      -0.435102     -0.059223      0.429126
  H      -2.215426      0.223595      1.928775
  H      -0.911675     -0.013346      3.074828
  H      -1.447618     -2.479831      3.130087
  H      -2.733774     -1.461378      3.770304
  H     -10.022545      1.140990      9.177121
  H      -9.512223      0.390467     10.705499
  H     -11.235934      0.514161     10.312734
  H     -10.952917     -1.091463      8.403952
  H     -10.419809     -1.836722      9.921130
  H      -8.032271     -1.261394      9.352976
  H      -8.580733     -0.554263      7.808374
  H      -8.749451     -4.699286      7.010359
  H      -6.837313     -5.934239      6.273274
  H      -5.923560     -4.425617      6.168848
  H      -8.231430     -6.770326      4.278452
  H      -9.159778     -5.443398      4.933623
  H      -9.875710     -6.116404      2.579403
  H      -8.344810     -5.483212      1.988810
  H      -9.588217     -3.529990      1.779778
  H     -10.727275     -3.968507      3.050381
  H      -9.367698     -3.110564      4.784467
  H      -8.993126     -1.993523      3.483750
  H      -6.894280     -2.676646      4.480090
  H      -6.996417     -3.373032      2.863556
  H      -2.336413      3.974358      6.073250
  H      -0.800147      3.379814      5.411875
  H      -1.072372      3.380325      7.170150
  H      -2.933506      1.672324      6.860723
  H      -2.615948      1.657009      5.121623
  H      -0.617181      0.822646      7.306679
  H      -0.278834      0.822215      5.557960
  H      -2.598792     -2.594746      5.717942
  H       0.038768     -3.934135      5.888270
  H      -0.898291     -3.983905      4.389976
  H      -2.782214     -4.480982      7.559097
  H      -2.501473     -6.221706      7.675269
  H      -0.567288     -3.941251      8.322520
  H      -1.141027     -5.234254      9.371732
  H       0.871289     -6.288859      8.864879
  H       1.183987     -5.223496      7.504412
  H      -0.672462     -7.659321      7.446416
  H       0.938502     -7.579730      6.738702
  H      -0.911752     -7.220234      5.065729
  H       0.284069     -5.948933      5.091298
  N      -4.457669     -3.100369      4.769022
  N      -4.671762     -2.067705      5.373160
  H      -5.527415     -2.079046      6.022419
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.894615099451
  N      -3.288314     -3.880108      2.210973
  C      -2.982782     -4.853049      1.146256
  C      -2.638712     -6.202692      1.749548
  N      -3.657672     -6.578770      2.760046
  C      -4.950644     -6.959901      2.155280
  C      -6.042658     -6.766267      3.180690
  N      -5.918578     -5.434227      3.799975
  Mo     -4.077975     -4.649091      3.854505
  N      -2.848543     -5.581035      5.133537
  C      -3.306378     -6.985643      5.166064
  C      -3.175492     -7.580776      3.758547
  H      -4.356008     -7.034379      5.497044
  H      -2.727550     -7.581232      5.886935
  H      -3.745820     -8.517125      3.669234
  H      -2.125152     -7.805618      3.534838
  H      -7.002086     -6.889491      2.664830
  H      -5.996955     -7.562568      3.949231
  H      -5.136978     -6.290653      1.304881
  H      -4.922008     -7.997707      1.782341
  H      -2.111489     -4.535676      0.557519
  H      -3.821478     -4.936444      0.431182
  H      -1.679977     -6.119010      2.279424
  H      -2.545448     -6.977726      0.968809
  C      -2.148931      3.488877      2.437535
  C      -3.166024      3.363240      1.304765
  C      -4.572916      3.029266      1.775673
  O      -4.626118      1.761694      2.488195
  C      -4.714600      0.650732      1.699723
  O      -4.797431      0.657557      0.477729
  N      -4.712012     -0.466867      2.484299
  C      -4.621866     -1.799740      1.946802
  C      -3.174134     -2.414366      1.857577
  C      -2.649743     -2.154018      0.422150
  C      -1.122458     -2.137910      0.326370
  C      -0.550713     -0.926487      1.090749
  C      -1.457469     -0.532256      2.272538
  C      -2.181861     -1.749559      2.848255
  C     -10.272015      0.388965      9.786117
  C     -10.200533     -0.995892      9.142295
  C      -8.840013     -1.238548      8.523005
  O      -8.841909     -2.586072      7.963269
  C      -7.748439     -2.940611      7.259425
  O      -6.774408     -2.192355      7.093303
  N      -7.875871     -4.204291      6.784764
  C      -6.888526     -4.875188      5.966204
  C      -7.164706     -4.870021      4.430647
  C      -8.435085     -5.716825      4.174737
  C      -9.099690     -5.414091      2.829221
  C      -9.673291     -3.981091      2.817590
  C      -8.915190     -3.068495      3.796566
  C      -7.432168     -3.439000      3.876495
  C      -1.616847      3.194385      6.452007
  C      -2.185440      1.781407      6.336386
  C      -1.095861      0.734682      6.463739
  O      -1.724177     -0.563084      6.322700
  C      -0.881151     -1.628651      6.221190
  O       0.339372     -1.567616      6.271813
  N      -1.619984     -2.768645      6.032690
  C      -0.988122     -3.954769      5.505024
  C      -1.612657     -5.301845      5.909829
  C      -1.992348     -5.294121      7.409653
  C      -0.780717     -5.045064      8.319889
  C       0.461756     -5.872832      7.912362
  C       0.098420     -6.971658      6.913642
  C      -0.508607     -6.383209      5.634405
  H      -2.448764      4.267066      3.156176
  H      -1.156336      3.754701      2.048418
  H      -2.047273      2.543819      2.990513
  H      -2.846023      2.601474      0.576556
  H      -3.234038      4.314078      0.749569
  H      -5.273651      2.989611      0.931171
  H      -4.928762      3.761699      2.513329
  H      -4.572212     -0.331100      3.482366
  H      -5.062835     -1.779041      0.940224
  H      -5.242071     -2.458711      2.564619
  H      -3.112175     -2.847437     -0.293659
  H      -3.022889     -1.159125      0.131318
  H      -0.808807     -2.111760     -0.727399
  H      -0.701508     -3.066952      0.745994
  H       0.461858     -1.163047      1.452412
  H      -0.446794     -0.068511      0.409513
  H      -2.190809      0.218421      1.950086
  H      -0.865829     -0.050643      3.065303
  H      -1.429747     -2.508884      3.100743
  H      -2.689149     -1.484984      3.783756
  H     -10.085768      1.183483      9.047344
  H      -9.528491      0.496098     10.590034
  H     -11.263662      0.564341     10.223737
  H     -10.972830     -1.093428      8.363498
  H     -10.400024     -1.776088      9.893901
  H      -8.035138     -1.171214      9.270950
  H      -8.622525     -0.522412      7.716826
  H      -8.735050     -4.686119      7.029687
  H      -6.822209     -5.923881      6.296485
  H      -5.917084     -4.411671      6.166109
  H      -8.230276     -6.786947      4.315015
  H      -9.155874     -5.455658      4.965955
  H      -9.890604     -6.149808      2.624615
  H      -8.365357     -5.520471      2.014582
  H      -9.612293     -3.569741      1.798629
  H     -10.741143     -3.998408      3.082548
  H      -9.368030     -3.123948      4.798185
  H      -9.005468     -2.017809      3.484102
  H      -6.897262     -2.689710      4.469709
  H      -7.011374     -3.400742      2.860108
  H      -2.415197      3.945698      6.384621
  H      -0.895053      3.400904      5.647224
  H      -1.100577      3.339011      7.413017
  H      -2.942122      1.607832      7.117918
  H      -2.694851      1.655247      5.367392
  H      -0.592965      0.787507      7.442214
  H      -0.329023      0.848255      5.681800
  H      -2.599481     -2.598842      5.830798
  H       0.046047     -3.929711      5.869086
  H      -0.933002     -3.935708      4.399457
  H      -2.756583     -4.521729      7.574038
  H      -2.456150     -6.261075      7.656181
  H      -0.537130     -3.973927      8.317092
  H      -1.081649     -5.289694      9.348714
  H       0.936873     -6.312419      8.800762
  H       1.219298     -5.216494      7.454008
  H      -0.612461     -7.676324      7.378408
  H       0.988023     -7.563213      6.649631
  H      -0.895392     -7.196589      5.009953
  H       0.289290     -5.911876      5.038323
  N      -4.473826     -3.109254      4.772070
  N      -4.693960     -2.078276      5.376677
  H      -5.537516     -2.104958      6.039781
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.894533181292
  N      -3.303244     -3.874669      2.208004
  C      -3.006427     -4.844486      1.137003
  C      -2.662127     -6.197373      1.733458
  N      -3.672578     -6.574213      2.753114
  C      -4.972348     -6.951292      2.160451
  C      -6.053192     -6.759214      3.199212
  N      -5.920063     -5.429760      3.820854
  Mo     -4.077061     -4.646136      3.858269
  N      -2.835580     -5.587597      5.119372
  C      -3.294591     -6.991830      5.153735
  C      -3.182659     -7.581962      3.742646
  H      -4.339663     -7.039975      5.498242
  H      -2.707004     -7.590921      5.864304
  H      -3.758655     -8.515123      3.656902
  H      -2.136146     -7.811540      3.505541
  H      -7.019026     -6.877525      2.692673
  H      -6.001981     -7.557432      3.965326
  H      -5.166397     -6.278650      1.313687
  H      -4.948705     -7.988036      1.783799
  H      -2.136311     -4.526065      0.546254
  H      -3.848685     -4.922681      0.425064
  H      -1.698506     -6.118585      2.255059
  H      -2.577750     -6.970550      0.949833
  C      -2.137052      3.478441      2.539928
  C      -3.122236      3.358853      1.380407
  C      -4.543720      3.033426      1.812563
  O      -4.621933      1.765726      2.521352
  C      -4.709755      0.659486      1.728670
  O      -4.781676      0.671816      0.505942
  N      -4.707230     -0.460969      2.508622
  C      -4.623584     -1.791495      1.965266
  C      -3.181321     -2.409064      1.861705
  C      -2.665042     -2.143317      0.424593
  C      -1.139076     -2.138741      0.319581
  C      -0.552147     -0.936805      1.089206
  C      -1.448676     -0.541202      2.277308
  C      -2.179034     -1.757009      2.851084
  C     -10.362974      0.467059      9.652135
  C     -10.269676     -0.939515      9.062462
  C      -8.904797     -1.183695      8.453730
  O      -8.886191     -2.547282      7.938194
  C      -7.786251     -2.895199      7.242922
  O      -6.832295     -2.126416      7.057787
  N      -7.881320     -4.172808      6.797651
  C      -6.877671     -4.834283      5.990647
  C      -7.167284     -4.872404      4.458710
  C      -8.418217     -5.757465      4.239640
  C      -9.106800     -5.506920      2.896166
  C      -9.721413     -4.092265      2.859342
  C      -8.976718     -3.136842      3.806716
  C      -7.483191     -3.463741      3.874061
  C      -1.567375      3.193543      6.488649
  C      -2.148567      1.785255      6.372131
  C      -1.065761      0.728599      6.475134
  O      -1.704118     -0.563692      6.328670
  C      -0.867008     -1.628050      6.189957
  O       0.354157     -1.570983      6.230466
  N      -1.609773     -2.768871      6.023357
  C      -0.983088     -3.950514      5.477633
  C      -1.591682     -5.305461      5.883181
  C      -1.952701     -5.313671      7.388271
  C      -0.732533     -5.053955      8.284667
  C       0.515118     -5.860432      7.851670
  C       0.153036     -6.958900      6.852471
  C      -0.480951     -6.373379      5.586104
  H      -2.449617      4.259550      3.249023
  H      -1.131961      3.736621      2.177858
  H      -2.059978      2.533557      3.095261
  H      -2.787068      2.594902      0.662718
  H      -3.166848      4.308642      0.822942
  H      -5.222066      2.998236      0.949800
  H      -4.915556      3.766839      2.541618
  H      -4.563912     -0.331205      3.506929
  H      -5.074913     -1.767260      0.964354
  H      -5.238243     -2.450967      2.587269
  H      -3.137298     -2.829213     -0.292370
  H      -3.032621     -1.144516      0.142135
  H      -0.831850     -2.107536     -0.735883
  H      -0.723940     -3.074537      0.729652
  H       0.459020     -1.185278      1.444572
  H      -0.443205     -0.075558      0.413008
  H      -2.176844      0.218729      1.962755
  H      -0.848436     -0.069929      3.070016
  H      -1.429205     -2.523093      3.093948
  H      -2.678025     -1.496224      3.791945
  H     -10.186852      1.234251      8.884637
  H      -9.623244      0.615590     10.452117
  H     -11.358061      0.644708     10.080704
  H     -11.039967     -1.078934      8.287572
  H     -10.457599     -1.692876      9.842970
  H      -8.101542     -1.079892      9.198328
  H      -8.695576     -0.493835      7.623443
  H      -8.726748     -4.672483      7.056665
  H      -6.778811     -5.872850      6.344434
  H      -5.918973     -4.337242      6.173819
  H      -8.183064     -6.817696      4.402427
  H      -9.135744     -5.496576      5.033626
  H      -9.878725     -6.269589      2.719533
  H      -8.379436     -5.612201      2.075306
  H      -9.686192     -3.703159      1.830943
  H     -10.784128     -4.134136      3.139763
  H      -9.414188     -3.181898      4.815277
  H      -9.100493     -2.096568      3.471869
  H      -6.963124     -2.685104      4.440232
  H      -7.078612     -3.438914      2.851333
  H      -2.359840      3.952355      6.433341
  H      -0.853467      3.398636      5.678083
  H      -1.039421      3.328980      7.444415
  H      -2.894577      1.612534      7.163386
  H      -2.673007      1.670086      5.409082
  H      -0.549236      0.767578      7.447189
  H      -0.308137      0.844735      5.683924
  H      -2.594083     -2.600962      5.845759
  H       0.057566     -3.921132      5.821491
  H      -0.947835     -3.923715      4.370923
  H      -2.725340     -4.554031      7.569580
  H      -2.400235     -6.289093      7.633841
  H      -0.504081     -3.977816      8.287129
  H      -1.015139     -5.312761      9.317244
  H       1.011177     -6.296742      8.729919
  H       1.254051     -5.190507      7.384175
  H      -0.540688     -7.675525      7.324059
  H       1.046357     -7.536172      6.571486
  H      -0.868350     -7.188529      4.965915
  H       0.301225     -5.891724      4.978185
  N      -4.446615     -3.109566      4.791152
  N      -4.645904     -2.079567      5.404661
  H      -5.442411     -2.123311      6.126157
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.895067832608
  N      -3.289982     -3.874383      2.210708
  C      -2.974548     -4.844844      1.146412
  C      -2.639608     -6.197008      1.749837
  N      -3.666156     -6.571974      2.753912
  C      -4.957974     -6.945853      2.141725
  C      -6.052649     -6.755091      3.165859
  N      -5.924930     -5.428411      3.794504
  Mo     -4.083768     -4.644176      3.851969
  N      -2.861216     -5.585609      5.130913
  C      -3.321140     -6.989219      5.161001
  C      -3.193145     -7.580310      3.751158
  H      -4.369833     -7.036565      5.494101
  H      -2.741156     -7.588275      5.877967
  H      -3.770742     -8.511823      3.658319
  H      -2.144340     -7.813305      3.528251
  H      -7.011889     -6.870516      2.646814
  H      -6.011921     -7.555928      3.929568
  H      -5.139037     -6.271368      1.293840
  H      -4.930654     -7.981857      1.763542
  H      -2.095539     -4.525822      0.569256
  H      -3.805230     -4.924458      0.421414
  H      -1.684116     -6.118077      2.286262
  H      -2.543736     -6.971241      0.968573
  C      -2.201079      3.498957      2.549045
  C      -3.133474      3.358658      1.347548
  C      -4.569580      3.026158      1.720407
  O      -4.664582      1.764647      2.437501
  C      -4.715749      0.647796      1.656225
  O      -4.757782      0.643529      0.432014
  N      -4.721825     -0.462012      2.451261
  C      -4.618403     -1.800450      1.930807
  C      -3.169909     -2.409198      1.860928
  C      -2.626804     -2.150715      0.432832
  C      -1.098705     -2.142586      0.357928
  C      -0.529860     -0.934564      1.130883
  C      -1.450737     -0.533107      2.298696
  C      -2.189695     -1.746592      2.865737
  C     -10.284834      0.403233      9.766377
  C     -10.206355     -0.991236      9.145562
  C      -8.852842     -1.227433      8.508836
  O      -8.851069     -2.578575      7.959954
  C      -7.758338     -2.927794      7.253162
  O      -6.789841     -2.173359      7.084637
  N      -7.876226     -4.194920      6.784002
  C      -6.883873     -4.859762      5.966128
  C      -7.172167     -4.872594      4.433057
  C      -8.431073     -5.742554      4.197303
  C      -9.116370     -5.461925      2.857757
  C      -9.715712     -4.039994      2.843177
  C      -8.960221     -3.106769      3.804376
  C      -7.470406     -3.452249      3.868010
  C      -1.545730      3.202921      6.437817
  C      -2.137749      1.798162      6.338533
  C      -1.062851      0.734421      6.447446
  O      -1.711097     -0.555228      6.318222
  C      -0.881160     -1.624938      6.175570
  O       0.340733     -1.572942      6.198696
  N      -1.629626     -2.765174      6.028783
  C      -1.008943     -3.953036      5.488430
  C      -1.622215     -5.303400      5.901111
  C      -1.992876     -5.300242      7.403284
  C      -0.777565     -5.036310      8.305103
  C       0.472220     -5.847064      7.886350
  C       0.114156     -6.953213      6.894021
  C      -0.513111     -6.377605      5.618858
  H      -2.550000      4.286988      3.233933
  H      -1.182620      3.759231      2.229157
  H      -2.142459      2.561105      3.119689
  H      -2.760813      2.588276      0.654321
  H      -3.161033      4.301728      0.776935
  H      -5.210211      2.976835      0.830181
  H      -4.977851      3.762745      2.426145
  H      -4.600324     -0.316963      3.450447
  H      -5.054962     -1.798479      0.922660
  H      -5.237524     -2.452826      2.555605
  H      -3.082390     -2.843451     -0.288400
  H      -2.993235     -1.155414      0.136070
  H      -0.770807     -2.117190     -0.691594
  H      -0.689263     -3.074640      0.782111
  H       0.474778     -1.178562      1.507888
  H      -0.409235     -0.077980      0.451055
  H      -2.173678      0.223714      1.965612
  H      -0.866671     -0.056474      3.100085
  H      -1.441919     -2.508476      3.126445
  H      -2.706507     -1.482324      3.796181
  H     -10.120655      1.186550      9.011590
  H      -9.529733      0.533405     10.555785
  H     -11.271487      0.574001     10.216800
  H     -10.989855     -1.111612      8.380899
  H     -10.384256     -1.760448      9.913189
  H      -8.037129     -1.146297      9.242921
  H      -8.654150     -0.517182      7.693060
  H      -8.729199     -4.684756      7.035940
  H      -6.800130     -5.904667      6.304815
  H      -5.918110     -4.379831      6.156627
  H      -8.205849     -6.807744      4.341811
  H      -9.147179     -5.488940      4.995036
  H      -9.896393     -6.213248      2.668369
  H      -8.389955     -5.561551      2.035257
  H      -9.676765     -3.635670      1.820540
  H     -10.778991     -4.074608      3.123569
  H      -9.398992     -3.160820      4.812063
  H      -9.071524     -2.060452      3.484130
  H      -6.940841     -2.688123      4.446055
  H      -7.064357     -3.417662      2.845860
  H      -2.332556      3.966943      6.374756
  H      -0.831315      3.392927      5.623306
  H      -1.015206      3.345404      7.391327
  H      -2.882068      1.638954      7.134309
  H      -2.666330      1.677189      5.379224
  H      -0.541111      0.780239      7.416405
  H      -0.308675      0.836132      5.651470
  H      -2.615794     -2.595991      5.859563
  H       0.032439     -3.925663      5.829726
  H      -0.975134     -3.932305      4.381755
  H      -2.765365     -4.537771      7.574180
  H      -2.443583     -6.272724      7.653298
  H      -0.548115     -3.961428      8.300884
  H      -1.066927     -5.287021      9.336567
  H       0.962928     -6.277075      8.770941
  H       1.214847     -5.180987      7.417981
  H      -0.583256     -7.665331      7.367468
  H       1.008545     -7.533759      6.622780
  H      -0.901576     -7.198299      5.005961
  H       0.272840     -5.904571      5.008672
  N      -4.467982     -3.107167      4.776776
  N      -4.677328     -2.075234      5.384419
  H      -5.509231     -2.108129      6.062308
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.894906200972
  N      -3.247246     -3.869218      2.249772
  C      -2.914769     -4.837445      1.189026
  C      -2.598350     -6.193656      1.792025
  N      -3.646996     -6.566540      2.772496
  C      -4.930297     -6.919056      2.131982
  C      -6.040876     -6.729297      3.136274
  N      -5.907638     -5.414472      3.792005
  Mo     -4.064302     -4.643985      3.876085
  N      -2.868275     -5.604443      5.164524
  C      -3.341982     -7.003251      5.181990
  C      -3.203489     -7.587554      3.769646
  H      -4.394802     -7.041713      5.504179
  H      -2.774006     -7.612108      5.900738
  H      -3.793761     -8.509421      3.662773
  H      -2.155477     -7.835833      3.559734
  H      -6.990387     -6.822883      2.596856
  H      -6.024513     -7.544873      3.885619
  H      -5.087453     -6.232325      1.290517
  H      -4.907218     -7.950628      1.741409
  H      -2.024376     -4.519295      0.630190
  H      -3.731745     -4.912060      0.448609
  H      -1.652838     -6.123923      2.346672
  H      -2.493147     -6.964559      1.008836
  C      -2.344754      3.532585      2.467103
  C      -3.273646      3.364450      1.265173
  C      -4.702249      3.006986      1.642055
  O      -4.764239      1.756385      2.382469
  C      -4.775413      0.620921      1.626055
  O      -4.826838      0.587541      0.402538
  N      -4.743839     -0.471374      2.445199
  C      -4.612927     -1.820205      1.955641
  C      -3.152078     -2.401483      1.895062
  C      -2.606990     -2.136342      0.469186
  C      -1.079456     -2.092898      0.401230
  C      -0.541413     -0.870368      1.173211
  C      -1.476967     -0.486488      2.335856
  C      -2.192067     -1.713688      2.901309
  C     -10.297214      0.313438      9.867383
  C     -10.222917     -1.060928      9.200659
  C      -8.864908     -1.287268      8.569760
  O      -8.871374     -2.618412      7.970456
  C      -7.767453     -2.968567      7.280625
  O      -6.778312     -2.232179      7.160284
  N      -7.903652     -4.215175      6.765543
  C      -6.907002     -4.879974      5.952594
  C      -7.155388     -4.843443      4.412628
  C      -8.433509     -5.667755      4.120594
  C      -9.078879     -5.323924      2.775560
  C      -9.632722     -3.883639      2.791299
  C      -8.867138     -3.001721      3.792851
  C      -7.391579     -3.399900      3.879287
  C      -1.452668      3.175519      6.264285
  C      -2.060600      1.774587      6.237513
  C      -0.993417      0.705902      6.365332
  O      -1.656609     -0.582064      6.306497
  C      -0.838378     -1.664259      6.181041
  O       0.383461     -1.618985      6.139353
  N      -1.600651     -2.800062      6.059880
  C      -0.996847     -3.999373      5.525329
  C      -1.631540     -5.338610      5.942797
  C      -2.013420     -5.323842      7.442305
  C      -0.801789     -5.069273      8.350897
  C       0.440452     -5.898194      7.944497
  C       0.073563     -7.007202      6.958890
  C      -0.538299     -6.433431      5.675365
  H      -2.708733      4.319530      3.144837
  H      -1.330655      3.808279      2.145915
  H      -2.269888      2.601254      3.047749
  H      -2.885656      2.593881      0.580334
  H      -3.318904      4.300776      0.682759
  H      -5.340867      2.927254      0.751698
  H      -5.128646      3.745641      2.335371
  H      -4.623671     -0.300959      3.440210
  H      -5.053948     -1.852176      0.948161
  H      -5.217211     -2.468996      2.600154
  H      -3.043003     -2.841964     -0.251248
  H      -2.995360     -1.151043      0.166321
  H      -0.748208     -2.061839     -0.646629
  H      -0.649891     -3.014283      0.829074
  H       0.467258     -1.091646      1.556909
  H      -0.435550     -0.012980      0.490389
  H      -2.213970      0.254263      1.999468
  H      -0.906425      0.001739      3.139561
  H      -1.428535     -2.457225      3.164596
  H      -2.717244     -1.459435      3.829147
  H     -10.117838      1.120326      9.139955
  H      -9.551307      0.411205     10.669135
  H     -11.287194      0.477872     10.312957
  H     -10.997900     -1.149287      8.423792
  H     -10.416035     -1.854262      9.941226
  H      -8.057014     -1.242651      9.316468
  H      -8.650940     -0.546770      7.783127
  H      -8.773396     -4.690999      6.981794
  H      -6.857554     -5.935957      6.262502
  H      -5.935359     -4.430669      6.182398
  H      -8.243047     -6.743431      4.235759
  H      -9.160533     -5.417539      4.909671
  H      -9.877342     -6.043675      2.545408
  H      -8.337621     -5.421338      1.966301
  H      -9.561475     -3.452458      1.781294
  H     -10.701924     -3.892115      3.050732
  H      -9.329668     -3.066320      4.789252
  H      -8.935780     -1.944363      3.498284
  H      -6.847925     -2.670430      4.490033
  H      -6.960869     -3.352465      2.867420
  H      -2.233783      3.943346      6.183297
  H      -0.751732      3.321967      5.427881
  H      -0.901706      3.354546      7.199941
  H      -2.788703      1.656359      7.055583
  H      -2.611599      1.619190      5.297608
  H      -0.448901      0.787995      7.319593
  H      -0.256943      0.765713      5.548953
  H      -2.589085     -2.624209      5.906629
  H       0.045400     -3.984132      5.868060
  H      -0.961776     -3.985806      4.417573
  H      -2.778290     -4.551558      7.604956
  H      -2.476842     -6.289909      7.693789
  H      -0.559936     -3.997746      8.341217
  H      -1.101096     -5.310224      9.381903
  H       0.921430     -6.326941      8.834166
  H       1.192619     -5.245488      7.475142
  H      -0.636618     -7.705181      7.433322
  H       0.961396     -7.602616      6.697773
  H      -0.938501     -7.254162      5.069614
  H       0.257451     -5.980170      5.063843
  N      -4.455131     -3.112029      4.803114
  N      -4.674256     -2.081758      5.411096
  H      -5.486817     -2.133340      6.110316
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.895368560658
  N      -3.249413     -3.854212      2.255331
  C      -2.909190     -4.816379      1.190743
  C      -2.599112     -6.177239      1.787458
  N      -3.652960     -6.554619      2.761491
  C      -4.935552     -6.901350      2.115117
  C      -6.047702     -6.719694      3.121326
  N      -5.915127     -5.409965      3.784745
  Mo     -4.071597     -4.637694      3.875801
  N      -2.878060     -5.609376      5.158818
  C      -3.352382     -7.007710      5.169324
  C      -3.214561     -7.583592      3.753404
  H      -4.404779     -7.047157      5.491443
  H      -2.784464     -7.620736      5.884428
  H      -3.808595     -8.502334      3.640112
  H      -2.167308     -7.835147      3.543345
  H      -6.998385     -6.810123      2.581824
  H      -6.030989     -7.538643      3.866331
  H      -5.091124     -6.207380      1.278385
  H      -4.912156     -7.929767      1.716445
  H      -2.013088     -4.495427      0.642093
  H      -3.719581     -4.884963      0.442266
  H      -1.656131     -6.113084      2.347143
  H      -2.491147     -6.943598      1.000056
  C      -2.337031      3.542709      2.468318
  C      -3.249689      3.368371      1.256079
  C      -4.685211      3.018345      1.614996
  O      -4.762351      1.773554      2.362691
  C      -4.766783      0.634365      1.613629
  O      -4.802880      0.593857      0.389639
  N      -4.739057     -0.452507      2.439609
  C      -4.607415     -1.804054      1.958997
  C      -3.148559     -2.385124      1.909976
  C      -2.587088     -2.111504      0.492200
  C      -1.058789     -2.067954      0.442890
  C      -0.528953     -0.850866      1.230013
  C      -1.476685     -0.474091      2.384341
  C      -2.199778     -1.705437      2.932656
  C     -10.289942      0.337553      9.833806
  C     -10.212282     -1.047335      9.191269
  C      -8.858953     -1.274763      8.550887
  O      -8.863545     -2.612768      7.970123
  C      -7.763328     -2.960617      7.274335
  O      -6.783986     -2.214474      7.135732
  N      -7.891525     -4.213770      6.771885
  C      -6.895314     -4.873195      5.954240
  C      -7.164650     -4.854723      4.417796
  C      -8.428191     -5.708940      4.149347
  C      -9.098357     -5.390891      2.810538
  C      -9.685624     -3.964141      2.823555
  C      -8.926263     -3.057201      3.806971
  C      -7.441108     -3.421596      3.875273
  C      -1.418642      3.172088      6.249680
  C      -2.038022      1.775889      6.232584
  C      -0.979094      0.698440      6.357199
  O      -1.651584     -0.584716      6.301358
  C      -0.841496     -1.668868      6.156395
  O       0.380722     -1.629638      6.112927
  N      -1.607130     -2.803309      6.052246
  C      -1.007232     -4.004160      5.515816
  C      -1.639631     -5.343931      5.934794
  C      -2.018232     -5.331899      7.434887
  C      -0.805023     -5.074772      8.341449
  C       0.439398     -5.897552      7.929797
  C       0.074067     -7.007296      6.944367
  C      -0.544885     -6.435760      5.663353
  H      -2.705579      4.337568      3.134735
  H      -1.317218      3.810511      2.159068
  H      -2.275897      2.615898      3.056040
  H      -2.854960      2.590607      0.582923
  H      -3.282112      4.299760      0.666582
  H      -5.311053      2.932978      0.716685
  H      -5.119540      3.763649      2.296245
  H      -4.625352     -0.277594      3.434599
  H      -5.044414     -1.842231      0.951302
  H      -5.213587     -2.448359      2.605003
  H      -3.014568     -2.812684     -0.237841
  H      -2.972072     -1.124689      0.190613
  H      -0.715126     -2.029532     -0.600999
  H      -0.634868     -2.992601      0.869143
  H       0.474105     -1.075630      1.623387
  H      -0.414736      0.010832      0.555089
  H      -2.208575      0.271794      2.045149
  H      -0.913832      0.005899      3.199079
  H      -1.439227     -2.451774      3.199825
  H      -2.735550     -1.457771      3.856596
  H     -10.125251      1.132499      9.091329
  H      -9.535286      0.454996     10.625217
  H     -11.276587      0.501974     10.286588
  H     -10.995674     -1.155089      8.424363
  H     -10.391205     -1.828472      9.947106
  H      -8.043241     -1.215421      9.287290
  H      -8.657181     -0.545549      7.752185
  H      -8.753235     -4.698346      7.002447
  H      -6.825503     -5.925187      6.273912
  H      -5.927839     -4.406162      6.166785
  H      -8.211937     -6.778948      4.269482
  H      -9.150175     -5.469499      4.946093
  H      -9.882676     -6.130941      2.596249
  H      -8.365130     -5.477361      1.992712
  H      -9.639687     -3.539196      1.809673
  H     -10.750141     -3.996010      3.099184
  H      -9.373199     -3.124025      4.810110
  H      -9.022583     -2.004060      3.504864
  H      -6.905814     -2.674220      4.470418
  H      -7.027115     -3.374117      2.856775
  H      -2.193541      3.946242      6.167793
  H      -0.720833      3.308779      5.410093
  H      -0.862204      3.351139      7.181899
  H      -2.761815      1.667579      7.055710
  H      -2.596109      1.621123      5.295388
  H      -0.429375      0.776228      7.308472
  H      -0.246406      0.752058      5.537278
  H      -2.596875     -2.627340      5.909567
  H       0.036091     -3.989102      5.852432
  H      -0.976714     -3.990411      4.408408
  H      -2.785398     -4.562750      7.600653
  H      -2.478329     -6.299853      7.685726
  H      -0.567373     -4.001552      8.333576
  H      -1.100469     -5.319971      9.373079
  H       0.925603     -6.324852      8.817680
  H       1.186884     -5.240605      7.458022
  H      -0.631285     -7.708915      7.420772
  H       0.963489     -7.598207      6.679308
  H      -0.945323     -7.258015      5.060311
  H       0.246717     -5.980669      5.047724
  N      -4.456505     -3.113498      4.818175
  N      -4.670481     -2.088516      5.437145
  H      -5.511469     -2.132175      6.103910
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.895478368189
  N      -3.250390     -3.842331      2.266073
  C      -2.890870     -4.800419      1.204435
  C      -2.590493     -6.163302      1.802004
  N      -3.656790     -6.542565      2.761485
  C      -4.932380     -6.883376      2.098106
  C      -6.055117     -6.708350      3.093816
  N      -5.927272     -5.405724      3.771855
  Mo     -4.086243     -4.629579      3.877677
  N      -2.903769     -5.605726      5.166646
  C      -3.378662     -7.003398      5.171517
  C      -3.231902     -7.576270      3.754535
  H      -4.433129     -7.042577      5.486568
  H      -2.815832     -7.618245      5.889086
  H      -3.829483     -8.491650      3.633349
  H      -2.184018     -7.832475      3.553119
  H      -7.000373     -6.792451      2.543902
  H      -6.047260     -7.533949      3.831610
  H      -5.077882     -6.182856      1.264900
  H      -4.905762     -7.908879      1.692011
  H      -1.984522     -4.476566      0.674217
  H      -3.686817     -4.866551      0.440411
  H      -1.654968     -6.101840      2.374381
  H      -2.472454     -6.927494      1.013905
  C      -2.343534      3.563941      2.424474
  C      -3.224382      3.364287      1.192641
  C      -4.668936      3.020908      1.521086
  O      -4.765158      1.790365      2.289345
  C      -4.757852      0.638455      1.559994
  O      -4.779712      0.576284      0.336806
  N      -4.735048     -0.433584      2.404974
  C      -4.599899     -1.794018      1.951325
  C      -3.141629     -2.373181      1.927633
  C      -2.550720     -2.095917      0.522888
  C      -1.021629     -2.057790      0.505941
  C      -0.503634     -0.846408      1.309116
  C      -1.474664     -0.469284      2.444134
  C      -2.214390     -1.698931      2.973041
  C     -10.267754      0.275727      9.903433
  C     -10.201908     -1.103274      9.247085
  C      -8.856316     -1.329354      8.590228
  O      -8.873861     -2.658433      7.990052
  C      -7.777691     -3.001506      7.285921
  O      -6.793168     -2.259691      7.160677
  N      -7.910649     -4.247945      6.768444
  C      -6.914801     -4.900828      5.945345
  C      -7.180531     -4.861762      4.408862
  C      -8.442034     -5.715129      4.126924
  C      -9.114977     -5.376597      2.794467
  C      -9.706346     -3.952158      2.831957
  C      -8.945654     -3.058360      3.826384
  C      -7.459883     -3.422191      3.885940
  C      -1.373811      3.179298      6.179800
  C      -2.005675      1.788667      6.192387
  C      -0.956600      0.703887      6.333428
  O      -1.640429     -0.574259      6.297567
  C      -0.842085     -1.663591      6.129184
  O       0.379517     -1.633268      6.065763
  N      -1.614635     -2.795881      6.060206
  C      -1.028881     -4.000816      5.516189
  C      -1.662938     -5.339096      5.939472
  C      -2.037032     -5.325967      7.440347
  C      -0.821937     -5.062969      8.343085
  C       0.426054     -5.876994      7.925436
  C       0.061971     -6.992645      6.946520
  C      -0.568741     -6.431088      5.666467
  H      -2.727334      4.374176      3.063057
  H      -1.315130      3.822616      2.136509
  H      -2.300246      2.650582      3.034598
  H      -2.812590      2.572712      0.546574
  H      -3.240818      4.282987      0.583010
  H      -5.271551      2.918199      0.608941
  H      -5.120550      3.778494      2.176499
  H      -4.629573     -0.240567      3.397059
  H      -5.029046     -1.853551      0.941072
  H      -5.210303     -2.425233      2.606607
  H      -2.964292     -2.793504     -0.218458
  H      -2.927163     -1.107430      0.215988
  H      -0.656057     -2.016124     -0.530382
  H      -0.610495     -2.986115      0.936628
  H       0.489399     -1.077401      1.723598
  H      -0.370574      0.017044      0.640176
  H      -2.195989      0.281117      2.092909
  H      -0.927086      0.004350      3.272650
  H      -1.462183     -2.448460      3.256323
  H      -2.769943     -1.450834      3.885006
  H     -10.108919      1.077002      9.166463
  H      -9.503872      0.383533     10.687353
  H     -11.248598      0.438945     10.369096
  H     -10.993446     -1.200976      8.487501
  H     -10.375912     -1.890706      9.997374
  H      -8.032988     -1.284305      9.318758
  H      -8.658299     -0.590451      7.799354
  H      -8.774777     -4.731921      6.991591
  H      -6.848423     -5.956959      6.251778
  H      -5.946562     -4.439108      6.165396
  H      -8.222294     -6.786369      4.228390
  H      -9.164166     -5.492043      4.928411
  H      -9.897358     -6.115327      2.568859
  H      -8.382589     -5.447013      1.974403
  H      -9.665582     -3.511501      1.824537
  H     -10.769746     -3.991452      3.111187
  H      -9.390258     -3.139638      4.829529
  H      -9.043768     -2.001209      3.539264
  H      -6.923396     -2.682255      4.489253
  H      -7.048902     -3.360793      2.867041
  H      -2.141812      3.958586      6.082699
  H      -0.676546      3.292347      5.336441
  H      -0.814508      3.372512      7.107465
  H      -2.727462      1.703303      7.019677
  H      -2.567944      1.620690      5.259585
  H      -0.404130      0.790932      7.282328
  H      -0.225270      0.738051      5.511306
  H      -2.606664     -2.618310      5.939158
  H       0.018466     -3.991602      5.839973
  H      -1.010769     -3.985191      4.408314
  H      -2.807244     -4.560228      7.607908
  H      -2.492286     -6.295838      7.693073
  H      -0.591259     -3.988378      8.335771
  H      -1.111853     -5.311662      9.375201
  H       0.921759     -6.297802      8.811272
  H       1.165273     -5.215655      7.446348
  H      -0.636344     -7.696748      7.429856
  H       0.953507     -7.579127      6.678668
  H      -0.972676     -7.259377      5.074199
  H       0.216295     -5.979069      5.039942
  N      -4.478422     -3.110534      4.824941
  N      -4.696509     -2.087522      5.445798
  H      -5.522718     -2.144868      6.130800
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.895613977484
  N      -3.220376     -3.832532      2.284041
  C      -2.846708     -4.785744      1.222325
  C      -2.566441     -6.155466      1.814760
  N      -3.649640     -6.532271      2.756218
  C      -4.921744     -6.849321      2.073673
  C      -6.053568     -6.678112      3.061141
  N      -5.916557     -5.390217      3.764422
  Mo     -4.071727     -4.625275      3.885511
  N      -2.908116     -5.625959      5.172303
  C      -3.394744     -7.018796      5.164452
  C      -3.248546     -7.582071      3.742723
  H      -4.450964     -7.049985      5.474179
  H      -2.840734     -7.643782      5.880120
  H      -3.862130     -8.485169      3.609473
  H      -2.204288     -7.856168      3.545692
  H      -6.994568     -6.741189      2.500656
  H      -6.062957     -7.515463      3.785104
  H      -5.050165     -6.133642      1.250151
  H      -4.902145     -7.868357      1.651368
  H      -1.927493     -4.462488      0.713959
  H      -3.627060     -4.841830      0.441367
  H      -1.638368     -6.107626      2.400355
  H      -2.443928     -6.914631      1.022449
  C      -2.419429      3.604678      2.365116
  C      -3.270877      3.362263      1.120359
  C      -4.716396      3.001196      1.427012
  O      -4.808623      1.786485      2.219995
  C      -4.780161      0.620021      1.515155
  O      -4.807249      0.530312      0.293731
  N      -4.727853     -0.431405      2.383446
  C      -4.584308     -1.803142      1.965969
  C      -3.121568     -2.362993      1.945772
  C      -2.526158     -2.081395      0.543983
  C      -0.997866     -2.026899      0.533900
  C      -0.496825     -0.809299      1.338243
  C      -1.476887     -0.440559      2.467986
  C      -2.208539     -1.677062      2.996064
  C     -10.226075      0.270345      9.942093
  C     -10.166746     -1.105831      9.280308
  C      -8.826273     -1.331665      8.613197
  O      -8.853779     -2.653654      7.998595
  C      -7.759035     -2.997318      7.292882
  O      -6.770241     -2.259353      7.175573
  N      -7.898687     -4.238423      6.764093
  C      -6.904142     -4.890956      5.939174
  C      -7.168794     -4.843706      4.402956
  C      -8.433989     -5.690657      4.115830
  C      -9.106892     -5.339038      2.786803
  C      -9.694918     -3.913748      2.837135
  C      -8.925795     -3.027967      3.832511
  C      -7.441675     -3.400724      3.886367
  C      -1.398274      3.149127      6.117265
  C      -2.028167      1.757582      6.162756
  C      -0.979336      0.681080      6.361647
  O      -1.657655     -0.601406      6.347468
  C      -0.858718     -1.687472      6.162110
  O       0.361332     -1.652252      6.069270
  N      -1.624994     -2.824329      6.111606
  C      -1.037478     -4.022405      5.552976
  C      -1.670969     -5.366970      5.954081
  C      -2.053661     -5.375240      7.451612
  C      -0.844847     -5.119586      8.365653
  C       0.411503     -5.918305      7.943440
  C       0.058790     -7.024366      6.949254
  C      -0.571989     -6.452161      5.672895
  H      -2.828112      4.423991      2.976472
  H      -1.388579      3.871952      2.092820
  H      -2.376350      2.706883      2.997274
  H      -2.832829      2.563554      0.500994
  H      -3.288702      4.266417      0.490263
  H      -5.298945      2.867295      0.506429
  H      -5.193492      3.765147      2.055665
  H      -4.619439     -0.213210      3.369298
  H      -5.024719     -1.898784      0.963563
  H      -5.179650     -2.420182      2.648292
  H      -2.927761     -2.784992     -0.198253
  H      -2.912358     -1.098500      0.232024
  H      -0.628605     -1.981396     -0.501025
  H      -0.578463     -2.950657      0.966393
  H       0.495753     -1.029364      1.758417
  H      -0.369308      0.054206      0.668608
  H      -2.203207      0.304126      2.114030
  H      -0.936065      0.036167      3.298834
  H      -1.450196     -2.417611      3.287902
  H      -2.772839     -1.431714      3.903012
  H     -10.074839      1.074761      9.207232
  H      -9.453444      0.375338     10.719142
  H     -11.202889      0.431051     10.417008
  H     -10.964204     -1.198972      8.526441
  H     -10.336440     -1.895329     10.027915
  H      -7.997669     -1.298733      9.335687
  H      -8.630338     -0.585756      7.829762
  H      -8.765975     -4.719277      6.982188
  H      -6.840859     -5.948794      6.240432
  H      -5.934736     -4.432724      6.162306
  H      -8.217241     -6.763281      4.207557
  H      -9.155117     -5.473038      4.919853
  H      -9.890979     -6.074140      2.554985
  H      -8.374506     -5.403594      1.966100
  H      -9.660172     -3.466791      1.832145
  H     -10.756703     -3.953014      3.123351
  H      -9.368398     -3.110167      4.836449
  H      -9.018324     -1.969162      3.549320
  H      -6.898424     -2.666170      4.490130
  H      -7.033459     -3.337393      2.866240
  H      -2.165321      3.921679      5.972539
  H      -0.679233      3.234149      5.288932
  H      -0.863445      3.377586      7.050822
  H      -2.769354      1.699398      6.975808
  H      -2.568626      1.555628      5.222129
  H      -0.447999      0.797248      7.319037
  H      -0.230708      0.694462      5.555736
  H      -2.620874     -2.655911      6.012730
  H       0.008864     -4.017627      5.877895
  H      -1.016498     -3.990566      4.445850
  H      -2.829174     -4.615979      7.625326
  H      -2.505727     -6.350751      7.686863
  H      -0.621780     -4.044154      8.375736
  H      -1.138854     -5.385914      9.390858
  H       0.907603     -6.346848      8.826350
  H       1.148121     -5.244148      7.475294
  H      -0.636754     -7.739551      7.420915
  H       0.955623     -7.601005      6.677631
  H      -0.972282     -7.277613      5.073379
  H       0.212065     -5.991101      5.050948
  N      -4.454591     -3.117625      4.853400
  N      -4.669146     -2.102518      5.487911
  H      -5.504985     -2.166344      6.161132
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.895750080353
  N      -3.196814     -3.806422      2.320333
  C      -2.797624     -4.754293      1.262886
  C      -2.540771     -6.130485      1.850850
  N      -3.645533     -6.506046      2.766519
  C      -4.908924     -6.800605      2.058650
  C      -6.054041     -6.636509      3.032122
  N      -5.914867     -5.364406      3.762877
  Mo     -4.069471     -4.606405      3.907226
  N      -2.925808     -5.629652      5.193202
  C      -3.418985     -7.018628      5.172389
  C      -3.271800     -7.571570      3.746374
  H      -4.476111     -7.045973      5.478174
  H      -2.869867     -7.652042      5.884678
  H      -3.901493     -8.461152      3.600055
  H      -2.231681     -7.864756      3.554968
  H      -6.987585     -6.679395      2.456959
  H      -6.082044     -7.486828      3.740358
  H      -5.018294     -6.069728      1.245673
  H      -4.891967     -7.812429      1.619241
  H      -1.862328     -4.430816      0.785322
  H      -3.554335     -4.801191      0.458844
  H      -1.624562     -6.095653      2.455625
  H      -2.407847     -6.884349      1.055050
  C      -2.441993      3.645399      2.234572
  C      -3.292717      3.362998      0.997668
  C      -4.736028      3.002821      1.315268
  O      -4.820293      1.811276      2.143627
  C      -4.785418      0.625123      1.472327
  O      -4.825992      0.499417      0.254289
  N      -4.710526     -0.399165      2.370318
  C      -4.565432     -1.783178      1.994379
  C      -3.101498     -2.335802      1.983735
  C      -2.497167     -2.050249      0.586612
  C      -0.969271     -1.980204      0.587599
  C      -0.484933     -0.759090      1.396346
  C      -1.475619     -0.400640      2.520282
  C      -2.201873     -1.643636      3.041562
  C     -10.281437      0.177492     10.023448
  C     -10.210960     -1.185050      9.334610
  C      -8.864733     -1.390858      8.672604
  O      -8.882654     -2.699077      8.027548
  C      -7.778895     -3.027532      7.328078
  O      -6.792144     -2.283745      7.230677
  N      -7.912673     -4.256287      6.769864
  C      -6.910800     -4.889741      5.938860
  C      -7.169825     -4.825053      4.401948
  C      -8.431296     -5.672392      4.098617
  C      -9.100931     -5.303356      2.772735
  C      -9.695817     -3.882253      2.843190
  C      -8.927278     -3.005054      3.847029
  C      -7.442982     -3.377738      3.898667
  C      -1.342608      3.121434      6.000218
  C      -1.978534      1.735441      6.093270
  C      -0.934008      0.661122      6.324333
  O      -1.615608     -0.619563      6.349873
  C      -0.828056     -1.710199      6.144917
  O       0.386020     -1.679223      5.989538
  N      -1.599493     -2.844568      6.126889
  C      -1.031226     -4.050761      5.564313
  C      -1.683482     -5.384966      5.970163
  C      -2.062068     -5.387439      7.469224
  C      -0.847836     -5.149664      8.380901
  C       0.395792     -5.964889      7.953444
  C       0.024010     -7.066818      6.961828
  C      -0.604254     -6.488693      5.687030
  H      -2.854908      4.480159      2.821843
  H      -1.413058      3.909720      1.954325
  H      -2.393787      2.766386      2.892689
  H      -2.850040      2.549328      0.400634
  H      -3.316094      4.249033      0.342279
  H      -5.318068      2.837433      0.399267
  H      -5.218088      3.782686      1.920807
  H      -4.602959     -0.151362      3.349483
  H      -5.010830     -1.910541      0.997892
  H      -5.155068     -2.381329      2.698276
  H      -2.884873     -2.758664     -0.158248
  H      -2.890933     -1.072226      0.269076
  H      -0.594029     -1.929340     -0.445073
  H      -0.543027     -2.900231      1.021085
  H       0.506791     -0.970453      1.823280
  H      -0.360803      0.106054      0.728099
  H      -2.205624      0.339509      2.164431
  H      -0.942789      0.076741      3.355822
  H      -1.439817     -2.377100      3.340807
  H      -2.776655     -1.402617      3.943517
  H     -10.128577      0.997158      9.305858
  H      -9.515341      0.270374     10.807911
  H     -11.262275      0.324330     10.494572
  H     -11.002619     -1.266989      8.573040
  H     -10.382394     -1.990328     10.065675
  H      -8.041467     -1.371991      9.402089
  H      -8.665806     -0.625817      7.908000
  H      -8.779127     -4.744624      6.974100
  H      -6.840952     -5.951192      6.225819
  H      -5.945383     -4.427570      6.172052
  H      -8.210225     -6.745323      4.173676
  H      -9.156028     -5.471239      4.903640
  H      -9.880153     -6.038621      2.525734
  H      -8.364446     -5.350873      1.954653
  H      -9.667725     -3.422877      1.843740
  H     -10.756065     -3.930985      3.133170
  H      -9.370920     -3.096118      4.849528
  H      -9.019582     -1.943793      3.573262
  H      -6.899715     -2.648461      4.508696
  H      -7.034353     -3.304553      2.879283
  H      -2.105598      3.892044      5.825287
  H      -0.621466      3.173246      5.171073
  H      -0.809140      3.380313      6.927087
  H      -2.717544      1.708094      6.909195
  H      -2.521544      1.505777      5.160765
  H      -0.402656      0.802912      7.278609
  H      -0.184746      0.648244      5.518762
  H      -2.598386     -2.676124      6.058710
  H       0.016770     -4.062370      5.883770
  H      -1.014613     -4.019293      4.456548
  H      -2.826937     -4.618277      7.646210
  H      -2.527314     -6.356902      7.704666
  H      -0.610290     -4.076859      8.391913
  H      -1.142708     -5.414271      9.407114
  H       0.889867     -6.399031      8.834313
  H       1.138724     -5.301257      7.481657
  H      -0.679554     -7.771204      7.437232
  H       0.911324     -7.656362      6.687089
  H      -1.022625     -7.310394      5.094539
  H       0.182793     -6.044014      5.057646
  N      -4.454397     -3.111471      4.894332
  N      -4.674690     -2.106188      5.542169
  H      -5.521028     -2.179268      6.200952
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.895909962137
  N      -3.192574     -3.800478      2.321166
  C      -2.787724     -4.747839      1.265923
  C      -2.539724     -6.125555      1.853432
  N      -3.649075     -6.497551      2.763513
  C      -4.911787     -6.783107      2.051761
  C      -6.058650     -6.619113      3.022402
  N      -5.915943     -5.353150      3.763930
  Mo     -4.069352     -4.598466      3.907347
  N      -2.932365     -5.628776      5.192258
  C      -3.426738     -7.016616      5.167482
  C      -3.283348     -7.567883      3.740194
  H      -4.484186     -7.042558      5.473039
  H      -2.878640     -7.652093      5.878826
  H      -3.920801     -8.451567      3.592289
  H      -2.245985     -7.869782      3.547611
  H      -6.990236     -6.652984      2.443514
  H      -6.093754     -7.474882      3.724252
  H      -5.016861     -6.047969      1.242204
  H      -4.898778     -7.792656      1.606837
  H      -1.846884     -4.426970      0.797909
  H      -3.536971     -4.791710      0.455125
  H      -1.625672     -6.095920      2.461855
  H      -2.406860     -6.878593      1.056829
  C      -2.447613      3.652154      2.153158
  C      -3.251851      3.333854      0.893643
  C      -4.705973      2.984217      1.169322
  O      -4.816956      1.814046      2.024528
  C      -4.781729      0.610977      1.382437
  O      -4.815449      0.454276      0.167949
  N      -4.710919     -0.389198      2.307229
  C      -4.561195     -1.783466      1.972379
  C      -3.095570     -2.329087      1.986353
  C      -2.469921     -2.038019      0.600600
  C      -0.942761     -1.958994      0.626475
  C      -0.478487     -0.736981      1.444727
  C      -1.488771     -0.385629      2.553089
  C      -2.219290     -1.632280      3.061165
  C     -10.251075      0.140747     10.087883
  C     -10.190132     -1.214300      9.383010
  C      -8.848007     -1.418336      8.712324
  O      -8.874666     -2.719042      8.051857
  C      -7.772183     -3.047756      7.350362
  O      -6.782021     -2.307838      7.258561
  N      -7.912912     -4.268997      6.778649
  C      -6.914494     -4.899513      5.941599
  C      -7.170228     -4.815686      4.405245
  C      -8.434415     -5.654280      4.089009
  C      -9.103286     -5.262413      2.769083
  C      -9.693676     -3.841007      2.861764
  C      -8.917827     -2.979741      3.874092
  C      -7.435667     -3.361596      3.918453
  C      -1.397154      3.112032      6.018145
  C      -2.019492      1.719260      6.106104
  C      -0.969284      0.660322      6.381547
  O      -1.634886     -0.629042      6.403793
  C      -0.842327     -1.710516      6.167360
  O       0.366094     -1.667512      5.975226
  N      -1.603603     -2.851910      6.160398
  C      -1.037306     -4.050126      5.577649
  C      -1.689594     -5.388363      5.969806
  C      -2.065696     -5.407477      7.470053
  C      -0.852033     -5.176436      8.384159
  C       0.396600     -5.974695      7.939805
  C       0.028431     -7.071471      6.941606
  C      -0.611480     -6.490030      5.674072
  H      -2.882799      4.503612      2.698381
  H      -1.408354      3.908440      1.904841
  H      -2.425048      2.793134      2.839373
  H      -2.788534      2.503481      0.336803
  H      -3.250971      4.200883      0.212583
  H      -5.256824      2.795196      0.238385
  H      -5.207166      3.780292      1.737826
  H      -4.612370     -0.112198      3.279468
  H      -4.998119     -1.941061      0.975938
  H      -5.153902     -2.363780      2.689055
  H      -2.840646     -2.747068     -0.151904
  H      -2.863874     -1.061963      0.276941
  H      -0.551506     -1.904068     -0.399798
  H      -0.518018     -2.877453      1.064692
  H       0.507573     -0.942908      1.887568
  H      -0.348866      0.130343      0.779942
  H      -2.216652      0.351671      2.187676
  H      -0.970700      0.093255      3.396537
  H      -1.460620     -2.361292      3.378868
  H      -2.814500     -1.391781      3.950362
  H     -10.099863      0.967996      9.378759
  H      -9.479990      0.221744     10.868156
  H     -11.228094      0.285911     10.567353
  H     -10.985904     -1.284237      8.624398
  H     -10.361449     -2.027309     10.106149
  H      -8.021426     -1.412210      9.438519
  H      -8.648438     -0.644838      7.955965
  H      -8.782601     -4.754040      6.976084
  H      -6.852004     -5.964532      6.216817
  H      -5.946207     -4.446615      6.179296
  H      -8.216610     -6.729033      4.146728
  H      -9.158608     -5.464596      4.897350
  H      -9.884221     -5.991451      2.509677
  H      -8.366430     -5.298276      1.950958
  H      -9.668856     -3.368406      1.868488
  H     -10.752616     -3.890670      3.156009
  H      -9.360251     -3.079595      4.876259
  H      -9.004408     -1.914920      3.612773
  H      -6.886459     -2.642277      4.535287
  H      -7.028475     -3.279034      2.899195
  H      -2.163573      3.870168      5.808434
  H      -0.648682      3.162865      5.213226
  H      -0.898350      3.388971      6.958725
  H      -2.785148      1.692253      6.897523
  H      -2.528735      1.473129      5.159246
  H      -0.470135      0.818881      7.350497
  H      -0.194940      0.648489      5.600916
  H      -2.605389     -2.693360      6.114676
  H       0.011746     -4.069121      5.894291
  H      -1.023732     -4.002841      4.470065
  H      -2.833545     -4.643582      7.656819
  H      -2.527162     -6.381465      7.694794
  H      -0.622878     -4.101899      8.414637
  H      -1.143216     -5.462165      9.406439
  H       0.901372     -6.411489      8.812640
  H       1.129200     -5.300075      7.469416
  H      -0.667266     -7.784292      7.415390
  H       0.918375     -7.652907      6.658011
  H      -1.034040     -7.311857      5.085011
  H       0.168449     -6.043204      5.037903
  N      -4.449645     -3.107233      4.902943
  N      -4.668696     -2.105087      5.555587
  H      -5.506353     -2.181112      6.225891
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.896039265460
  N      -3.180333     -3.783808      2.342414
  C      -2.767275     -4.723991      1.284845
  C      -2.529856     -6.107037      1.864805
  N      -3.647238     -6.480813      2.763445
  C      -4.906479     -6.752454      2.041696
  C      -6.058640     -6.593590      3.006101
  N      -5.913553     -5.339198      3.767239
  Mo     -4.066052     -4.589140      3.920008
  N      -2.938903     -5.633944      5.200263
  C      -3.437225     -7.019757      5.164365
  C      -3.295259     -7.562135      3.732842
  H      -4.495725     -7.043774      5.467229
  H      -2.892994     -7.662010      5.872344
  H      -3.942736     -8.437166      3.577497
  H      -2.261304     -7.875009      3.539753
  H      -6.985308     -6.612457      2.418933
  H      -6.105876     -7.459410      3.695175
  H      -5.004118     -6.008694      1.239163
  H      -4.896183     -7.757085      1.585494
  H      -1.819694     -4.402424      0.830366
  H      -3.507576     -4.759670      0.465487
  H      -1.620132     -6.086135      2.480138
  H      -2.394372     -6.854725      1.063603
  C      -2.463368      3.666493      2.031946
  C      -3.253981      3.310717      0.773569
  C      -4.710467      2.968963      1.045399
  O      -4.824308      1.822786      1.932248
  C      -4.793138      0.601321      1.323170
  O      -4.842481      0.410239      0.114379
  N      -4.709116     -0.371361      2.275836
  C      -4.553752     -1.775313      1.985728
  C      -3.084991     -2.311026      2.015637
  C      -2.442085     -2.013724      0.640102
  C      -0.915634     -1.935127      0.687559
  C      -0.462503     -0.716165      1.516006
  C      -1.489015     -0.366152      2.609817
  C      -2.228843     -1.612322      3.105926
  C     -10.240127      0.084401     10.173504
  C     -10.189621     -1.254405      9.437201
  C      -8.851983     -1.449277      8.755147
  O      -8.887123     -2.735579      8.067206
  C      -7.786937     -3.056030      7.358417
  O      -6.791536     -2.321312      7.283888
  N      -7.927898     -4.271669      6.775703
  C      -6.926159     -4.899331      5.940736
  C      -7.169919     -4.800723      4.403674
  C      -8.437683     -5.627212      4.070125
  C      -9.096580     -5.214347      2.751455
  C      -9.679147     -3.791004      2.859386
  C      -8.899164     -2.945211      3.882095
  C      -7.420552     -3.340369      3.928822
  C      -1.428053      3.088521      5.971338
  C      -2.038452      1.691036      6.073779
  C      -0.983775      0.649571      6.397288
  O      -1.634284     -0.647040      6.434887
  C      -0.843887     -1.721977      6.160552
  O       0.357297     -1.673055      5.928923
  N      -1.595557     -2.868903      6.184367
  C      -1.036180     -4.065682      5.591691
  C      -1.693276     -5.402996      5.977286
  C      -2.065311     -5.432020      7.478975
  C      -0.850442     -5.211452      8.394196
  C       0.399429     -6.000004      7.936720
  C       0.030710     -7.091360      6.933059
  C      -0.618074     -6.505514      5.671648
  H      -2.906333      4.533140      2.545548
  H      -1.421290      3.916422      1.787967
  H      -2.447939      2.828703      2.744160
  H      -2.784644      2.464726      0.246195
  H      -3.246800      4.157493      0.067268
  H      -5.253163      2.752695      0.115605
  H      -5.216642      3.780674      1.586798
  H      -4.607322     -0.061296      3.237501
  H      -4.989522     -1.967923      0.994456
  H      -5.142433     -2.335846      2.722139
  H      -2.800797     -2.720888     -0.119867
  H      -2.832233     -1.037449      0.312793
  H      -0.510289     -1.877407     -0.332938
  H      -0.497769     -2.855605      1.128582
  H       0.516798     -0.923475      1.973355
  H      -0.322505      0.153173      0.855477
  H      -2.211377      0.371263      2.234935
  H      -0.983101      0.112457      3.460427
  H      -1.476428     -2.339426      3.441871
  H      -2.842554     -1.369830      3.982213
  H     -10.091165      0.927270      9.482400
  H      -9.462891      0.144504     10.949422
  H     -11.212824      0.221997     10.663871
  H     -10.989509     -1.303151      8.681571
  H     -10.361098     -2.082902     10.142507
  H      -8.021918     -1.462127      9.477307
  H      -8.652647     -0.660421      8.014453
  H      -8.800662     -4.755227      6.962555
  H      -6.870072     -5.966879      6.207569
  H      -5.957700     -4.452539      6.187685
  H      -8.227150     -6.703985      4.115075
  H      -9.165618     -5.444210      4.876832
  H      -9.879680     -5.935396      2.476878
  H      -8.354279     -5.242894      1.937970
  H      -9.651275     -3.307978      1.871199
  H     -10.738519     -3.838182      3.152689
  H      -9.346400     -3.049738      4.881661
  H      -8.975286     -1.877454      3.629771
  H      -6.867131     -2.631445      4.554184
  H      -7.008207     -3.251842      2.912069
  H      -2.196594      3.832806      5.723642
  H      -0.657642      3.128865      5.186450
  H      -0.958084      3.392705      6.918132
  H      -2.824356      1.672839      6.845471
  H      -2.520312      1.419301      5.120123
  H      -0.511571      0.834248      7.375318
  H      -0.189798      0.629966      5.637502
  H      -2.599557     -2.720436      6.167476
  H       0.013748     -4.094739      5.905410
  H      -1.024516     -4.009865      4.484502
  H      -2.831935     -4.668804      7.673419
  H      -2.528078     -6.406946      7.696810
  H      -0.623896     -4.137130      8.440923
  H      -1.139386     -5.513345      9.412332
  H       0.911484     -6.440609      8.803353
  H       1.126365     -5.318500      7.467653
  H      -0.660313     -7.809533      7.405630
  H       0.921249     -7.668222      6.641887
  H      -1.045470     -7.326358      5.085300
  H       0.157055     -6.058168      5.029888
  N      -4.447388     -3.108715      4.932745
  N      -4.670906     -2.115820      5.596742
  H      -5.513788     -2.197155      6.259750
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.896120383928
  N      -3.183325     -3.775575      2.332772
  C      -2.775829     -4.713913      1.272702
  C      -2.538112     -6.097840      1.851205
  N      -3.653173     -6.471191      2.752599
  C      -4.913294     -6.743341      2.033560
  C      -6.063958     -6.584089      2.999258
  N      -5.917813     -5.330535      3.761465
  Mo     -4.070020     -4.579695      3.910770
  N      -2.944652     -5.623629      5.192438
  C      -3.441999     -7.010012      5.154047
  C      -3.301063     -7.552718      3.722104
  H      -4.501017     -7.034965      5.455400
  H      -2.898613     -7.652294      5.862271
  H      -3.950977     -8.426355      3.568868
  H      -2.268319     -7.868130      3.526786
  H      -6.990531     -6.601386      2.412178
  H      -6.112447     -7.450830      3.687023
  H      -5.013664     -6.001294      1.229680
  H      -4.903966     -7.748404      1.578109
  H      -1.828898     -4.393588      0.815086
  H      -3.519765     -4.747007      0.456267
  H      -1.626502     -6.078095      2.463901
  H      -2.405853     -6.845170      1.049099
  C      -2.421883      3.675318      1.970785
  C      -3.202915      3.310709      0.708665
  C      -4.662990      2.977520      0.971548
  O      -4.787358      1.839924      1.868297
  C      -4.767830      0.611008      1.270780
  O      -4.825919      0.408405      0.064555
  N      -4.689755     -0.351961      2.234143
  C      -4.540009     -1.760607      1.965707
  C      -3.074079     -2.302967      2.013093
  C      -2.408137     -2.010437      0.648324
  C      -0.881484     -1.960997      0.719655
  C      -0.419701     -0.752361      1.557442
  C      -1.459124     -0.381861      2.632260
  C      -2.231156     -1.612019      3.118626
  C     -10.203975      0.047106     10.241095
  C     -10.159493     -1.281212      9.485605
  C      -8.827609     -1.465847      8.789702
  O      -8.864580     -2.746999      8.092432
  C      -7.770638     -3.059859      7.370752
  O      -6.778907     -2.320520      7.287544
  N      -7.913112     -4.274049      6.785579
  C      -6.917366     -4.896228      5.939600
  C      -7.172243     -4.795029      4.404438
  C      -8.441475     -5.621790      4.078106
  C      -9.109838     -5.206786      2.764732
  C      -9.693887     -3.784591      2.880010
  C      -8.905781     -2.938775      3.896769
  C      -7.426774     -3.333979      3.932908
  C      -1.535657      3.083520      5.951289
  C      -2.121789      1.676682      6.069422
  C      -1.054025      0.661895      6.435528
  O      -1.677593     -0.646732      6.491765
  C      -0.880584     -1.708924      6.185957
  O       0.312420     -1.644715      5.918484
  N      -1.615141     -2.865506      6.220204
  C      -1.050350     -4.050653      5.609618
  C      -1.700650     -5.396209      5.974540
  C      -2.074289     -5.448248      7.475191
  C      -0.863123     -5.236036      8.397479
  C       0.394663     -6.005195      7.929728
  C       0.037223     -7.084586      6.909181
  C      -0.616056     -6.486283      5.655340
  H      -2.867564      4.548359      2.471331
  H      -1.376743      3.919637      1.734073
  H      -2.415698      2.844903      2.690867
  H      -2.732680      2.457841      0.193074
  H      -3.186036      4.151041     -0.005232
  H      -5.199268      2.754592      0.039952
  H      -5.168823      3.796719      1.501187
  H      -4.584200     -0.026912      3.190308
  H      -4.969710     -1.967591      0.974684
  H      -5.134314     -2.306941      2.708571
  H      -2.766908     -2.709600     -0.119029
  H      -2.776010     -1.026867      0.317391
  H      -0.458400     -1.910268     -0.294075
  H      -0.489289     -2.890305      1.166185
  H       0.547047     -0.978171      2.032285
  H      -0.251263      0.114569      0.900418
  H      -2.161433      0.366907      2.242222
  H      -0.959933      0.091177      3.489370
  H      -1.499435     -2.348697      3.477970
  H      -2.861796     -1.353749      3.978616
  H     -10.064739      0.900072      9.560189
  H      -9.417177      0.097607     11.008498
  H     -11.171092      0.175651     10.744790
  H     -10.965996     -1.320050      8.736797
  H     -10.324041     -2.119344     10.180615
  H      -7.991454     -1.481734      9.504663
  H      -8.637205     -0.670440      8.054017
  H      -8.782766     -4.761070      6.978038
  H      -6.856574     -5.964172      6.203619
  H      -5.947916     -4.448022      6.178862
  H      -8.229973     -6.698557      4.119515
  H      -9.164301     -5.441509      4.890146
  H      -9.893418     -5.928309      2.492745
  H      -8.372326     -5.231690      1.946595
  H      -9.676564     -3.300424      1.892037
  H     -10.750373     -3.834184      3.183760
  H      -9.345744     -3.043301      4.899610
  H      -8.983686     -1.870985      3.644972
  H      -6.869163     -2.625506      4.555033
  H      -7.021354     -3.244310      2.913519
  H      -2.313165      3.808302      5.675022
  H      -0.750686      3.122819      5.180756
  H      -1.089547      3.414976      6.900446
  H      -2.923263      1.658048      6.824748
  H      -2.578483      1.377293      5.111750
  H      -0.607204      0.876893      7.419458
  H      -0.243890      0.641056      5.693350
  H      -2.621824     -2.733931      6.228128
  H      -0.000695     -4.083367      5.923737
  H      -1.037165     -3.976578      4.504040
  H      -2.845238     -4.691773      7.678648
  H      -2.532950     -6.428120      7.678272
  H      -0.644920     -4.161673      8.467284
  H      -1.152785     -5.560677      9.407550
  H       0.910373     -6.454211      8.790374
  H       1.116218     -5.309135      7.472251
  H      -0.647758     -7.816473      7.370085
  H       0.933575     -7.648690      6.610806
  H      -1.036288     -7.302588      5.057591
  H       0.155961     -6.023667      5.020062
  N      -4.453765     -3.099610      4.925204
  N      -4.681749     -2.110728      5.591441
  H      -5.518540     -2.197256      6.261542
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.896201688134
  N      -3.168796     -3.751030      2.345094
  C      -2.768484     -4.681313      1.275597
  C      -2.536560     -6.071056      1.841490
  N      -3.653901     -6.447377      2.738875
  C      -4.914391     -6.708695      2.016738
  C      -6.065789     -6.552488      2.982357
  N      -5.916562     -5.305744      3.754973
  Mo     -4.064557     -4.564396      3.913285
  N      -2.946163     -5.623432      5.188362
  C      -3.449829     -7.007813      5.136328
  C      -3.307202     -7.538193      3.700247
  H      -4.509878     -7.031158      5.434281
  H      -2.911205     -7.659008      5.839900
  H      -3.960120     -8.408285      3.539343
  H      -2.275325     -7.855639      3.503216
  H      -6.991508     -6.560751      2.393473
  H      -6.119625     -7.424775      3.662281
  H      -5.011806     -5.961040      1.217548
  H      -4.908459     -7.710481      1.553926
  H      -1.821581     -4.362597      0.816681
  H      -3.516347     -4.703300      0.461986
  H      -1.625042     -6.060376      2.454456
  H      -2.407710     -6.811850      1.032800
  C      -2.424510      3.678909      1.840067
  C      -3.196266      3.291624      0.579256
  C      -4.658840      2.961869      0.835902
  O      -4.787545      1.844069      1.755972
  C      -4.761522      0.601343      1.188814
  O      -4.802948      0.370403     -0.012883
  N      -4.695642     -0.337797      2.176946
  C      -4.532103     -1.749919      1.944347
  C      -3.063527     -2.277140      2.034767
  C      -2.358816     -1.975635      0.692912
  C      -0.835085     -1.930786      0.815042
  C      -0.397590     -0.726566      1.672739
  C      -1.472737     -0.353096      2.710126
  C      -2.264617     -1.580522      3.169390
  C     -10.160433      0.000018     10.315028
  C     -10.129040     -1.315622      9.537419
  C      -8.801086     -1.498278      8.833436
  O      -8.845763     -2.772182      8.125060
  C      -7.754446     -3.080411      7.398762
  O      -6.765774     -2.337813      7.315279
  N      -7.900855     -4.286423      6.797707
  C      -6.909361     -4.898725      5.939365
  C      -7.169976     -4.778515      4.406549
  C      -8.439314     -5.602316      4.074905
  C      -9.111518     -5.173343      2.768114
  C      -9.697284     -3.753495      2.901578
  C      -8.906243     -2.917672      3.924330
  C      -7.426887     -3.312043      3.952148
  C      -1.591588      3.053237      5.894438
  C      -2.161266      1.640260      6.020351
  C      -1.095938      0.650780      6.455943
  O      -1.700596     -0.665387      6.519940
  C      -0.897644     -1.718285      6.201090
  O       0.292477     -1.643356      5.923644
  N      -1.621623     -2.881013      6.238491
  C      -1.048177     -4.063356      5.631113
  C      -1.704968     -5.410419      5.979299
  C      -2.085988     -5.477927      7.477425
  C      -0.879423     -5.280809      8.409219
  C       0.380047     -6.043355      7.935929
  C       0.025808     -7.112178      6.903285
  C      -0.622535     -6.500813      5.653502
  H      -2.874748      4.559969      2.322508
  H      -1.377984      3.920824      1.606751
  H      -2.423018      2.860421      2.573104
  H      -2.721763      2.429711      0.082973
  H      -3.172920      4.118629     -0.149430
  H      -5.185994      2.717700     -0.095510
  H      -5.170985      3.791407      1.343131
  H      -4.599464      0.012183      3.125096
  H      -4.937914     -1.982191      0.949384
  H      -5.135828     -2.285429      2.687516
  H      -2.694175     -2.669555     -0.089632
  H      -2.714885     -0.989670      0.356665
  H      -0.377520     -1.878823     -0.183514
  H      -0.462627     -2.863223      1.272277
  H       0.550365     -0.957717      2.180853
  H      -0.202330      0.141636      1.024997
  H      -2.158598      0.398158      2.293977
  H      -1.002551      0.119578      3.584576
  H      -1.549334     -2.315526      3.562555
  H      -2.929796     -1.317773      4.001887
  H     -10.020564      0.863340      9.648185
  H      -9.367578      0.032004     11.077276
  H     -11.123365      0.126041     10.827218
  H     -10.939847     -1.336787      8.792095
  H     -10.295539     -2.163966     10.219028
  H      -7.961893     -1.524607      9.544462
  H      -8.610126     -0.697213      8.104812
  H      -8.769798     -4.775835      6.987596
  H      -6.848958     -5.969824      6.190228
  H      -5.937845     -4.455475      6.179662
  H      -8.227320     -6.679280      4.103993
  H      -9.159907     -5.431442      4.890804
  H      -9.894749     -5.892687      2.489322
  H      -8.375861     -5.187663      1.947971
  H      -9.685599     -3.258552      1.919012
  H     -10.752066     -3.808610      3.209877
  H      -9.343006     -3.033207      4.927245
  H      -8.985683     -1.847340      3.683975
  H      -6.868788     -2.610007      4.580667
  H      -7.023896     -3.210736      2.932982
  H      -2.368475      3.760125      5.573736
  H      -0.778126      3.088214      5.154180
  H      -1.186875      3.411523      6.852147
  H      -2.994773      1.625482      6.740760
  H      -2.571146      1.311401      5.051542
  H      -0.697877      0.897185      7.453183
  H      -0.253342      0.623024      5.751432
  H      -2.628793     -2.758059      6.250054
  H      -0.003462     -4.100057      5.960106
  H      -1.017945     -3.984365      4.526552
  H      -2.855509     -4.721281      7.685525
  H      -2.549406     -6.458158      7.667783
  H      -0.660434     -4.207659      8.499367
  H      -1.174645     -5.623170      9.412232
  H       0.894518     -6.500472      8.793086
  H       1.101800     -5.341764      7.487367
  H      -0.660939     -7.848310      7.354634
  H       0.922704     -7.673680      6.601994
  H      -1.043332     -7.310218      5.046718
  H       0.152502     -6.034699      5.024755
  N      -4.445186     -3.089405      4.939338
  N      -4.673104     -2.107984      5.616001
  H      -5.510577     -2.195300      6.286153
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.896248137625
  N      -3.162421     -3.760370      2.333425
  C      -2.778362     -4.698610      1.263871
  C      -2.540950     -6.084807      1.835104
  N      -3.652609     -6.456050      2.742397
  C      -4.916148     -6.725969      2.028606
  C      -6.063590     -6.559574      2.997610
  N      -5.910935     -5.304027      3.754174
  Mo     -4.055891     -4.565713      3.906680
  N      -2.930108     -5.615129      5.184777
  C      -3.435399     -7.000598      5.142675
  C      -3.297781     -7.538911      3.710225
  H      -4.493628     -7.023156      5.446277
  H      -2.892715     -7.648650      5.846037
  H      -3.948071     -8.412723      3.558884
  H      -2.265756     -7.853714      3.509568
  H      -6.991996     -6.573493      2.412609
  H      -6.115172     -7.424019      3.687307
  H      -5.017254     -5.987843      1.221041
  H      -4.910711     -7.732988      1.577372
  H      -1.838776     -4.385162      0.788034
  H      -3.539254     -4.723913      0.462224
  H      -1.625337     -6.069595      2.441735
  H      -2.417821     -6.830751      1.030284
  C      -2.460615      3.689251      1.858820
  C      -3.251038      3.317702      0.605145
  C      -4.704217      2.962251      0.880919
  O      -4.807420      1.830208      1.786355
  C      -4.768208      0.596671      1.201745
  O      -4.796152      0.384605     -0.003854
  N      -4.704308     -0.357773      2.175474
  C      -4.530930     -1.763159      1.916366
  C      -3.061205     -2.288708      2.010469
  C      -2.357894     -2.000310      0.664411
  C      -0.833179     -1.971382      0.785875
  C      -0.384081     -0.763039      1.631591
  C      -1.461491     -0.363449      2.656480
  C      -2.262837     -1.576407      3.135520
  C     -10.131077      0.033481     10.314775
  C     -10.118134     -1.271508      9.519080
  C      -8.787161     -1.470112      8.824896
  O      -8.842160     -2.741446      8.113322
  C      -7.753210     -3.052336      7.385803
  O      -6.761818     -2.313545      7.305593
  N      -7.900935     -4.259383      6.786763
  C      -6.906440     -4.876853      5.934990
  C      -7.164545     -4.770689      4.400638
  C      -8.431877     -5.599571      4.075843
  C      -9.098922     -5.189308      2.760734
  C      -9.688046     -3.769069      2.874134
  C      -8.903491     -2.919651      3.890600
  C      -7.423170     -3.309260      3.930204
  C      -1.613285      3.060332      5.986225
  C      -2.173664      1.641113      6.071872
  C      -1.108382      0.650083      6.504113
  O      -1.702912     -0.670906      6.531880
  C      -0.891556     -1.713305      6.202605
  O       0.306129     -1.632906      5.961441
  N      -1.613357     -2.877022      6.211307
  C      -1.025608     -4.063113      5.627594
  C      -1.689947     -5.405976      5.977412
  C      -2.075814     -5.464635      7.474245
  C      -0.868814     -5.279337      8.407695
  C       0.378944     -6.067988      7.946352
  C       0.012710     -7.130197      6.910636
  C      -0.614364     -6.504237      5.657948
  H      -2.912312      4.553600      2.369804
  H      -1.422926      3.951252      1.609495
  H      -2.433650      2.854915      2.572821
  H      -2.774610      2.472594      0.082591
  H      -3.250903      4.159694     -0.106467
  H      -5.242474      2.725287     -0.045910
  H      -5.219305      3.776824      1.408418
  H      -4.613669     -0.024882      3.130629
  H      -4.925950     -1.975231      0.913141
  H      -5.138626     -2.317365      2.642478
  H      -2.702480     -2.694895     -0.113418
  H      -2.703930     -1.012104      0.324582
  H      -0.373350     -1.935933     -0.212560
  H      -0.472874     -2.902396      1.255091
  H       0.557973     -1.000045      2.147906
  H      -0.174176      0.094320      0.974300
  H      -2.139184      0.384995      2.219876
  H      -0.993038      0.122758      3.524498
  H      -1.555999     -2.308973      3.546752
  H      -2.929987     -1.293760      3.959944
  H      -9.966840      0.903020      9.661493
  H      -9.344927      0.038147     11.084818
  H     -11.096348      0.172015     10.819269
  H     -10.922182     -1.267045      8.766436
  H     -10.306988     -2.125766     10.187112
  H      -7.954847     -1.509342      9.543490
  H      -8.578571     -0.670368      8.099705
  H      -8.769899     -4.748356      6.978177
  H      -6.844966     -5.945851      6.194785
  H      -5.936173     -4.430746      6.176662
  H      -8.219805     -6.675996      4.121416
  H      -9.155450     -5.416142      4.886298
  H      -9.880042     -5.913465      2.488409
  H      -8.360176     -5.213570      1.943440
  H      -9.673427     -3.285883      1.885763
  H     -10.744026     -3.823010      3.178800
  H      -9.343984     -3.025349      4.893072
  H      -8.984713     -1.852304      3.637880
  H      -6.872108     -2.599371      4.555164
  H      -7.013983     -3.217291      2.912556
  H      -2.391105      3.771263      5.676190
  H      -0.793441      3.119206      5.254857
  H      -1.219798      3.396094      6.957134
  H      -3.016201      1.602340      6.780449
  H      -2.567961      1.331902      5.090426
  H      -0.731527      0.880838      7.513355
  H      -0.251961      0.640785      5.814747
  H      -2.620427     -2.757114      6.206599
  H       0.012533     -4.096749      5.977039
  H      -0.972191     -3.996222      4.523209
  H      -2.835564     -4.696928      7.677693
  H      -2.552732     -6.437389      7.668568
  H      -0.630702     -4.209597      8.489452
  H      -1.173279     -5.607613      9.412321
  H       0.876413     -6.534419      8.808865
  H       1.118664     -5.381044      7.502878
  H      -0.689912     -7.854819      7.356672
  H       0.901890     -7.706403      6.614596
  H      -1.036309     -7.302455      5.036317
  H       0.174256     -6.040889      5.044008
  N      -4.436990     -3.079457      4.919505
  N      -4.664830     -2.095136      5.592146
  H      -5.501598     -2.176178      6.264526
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.896398384089
  N      -3.162899     -3.757087      2.338994
  C      -2.778411     -4.696740      1.269339
  C      -2.546777     -6.083908      1.839708
  N      -3.661488     -6.453378      2.744007
  C      -4.924030     -6.721744      2.026559
  C      -6.073656     -6.554291      2.993415
  N      -5.918717     -5.299859      3.750839
  Mo     -4.063819     -4.563587      3.907143
  N      -2.939335     -5.612748      5.186096
  C      -3.443893     -6.998856      5.144068
  C      -3.308114     -7.536521      3.711557
  H      -4.500936     -7.022335      5.450894
  H      -2.898217     -7.647310      5.845127
  H      -3.958437     -8.410169      3.559364
  H      -2.276118     -7.851435      3.511077
  H      -7.001717     -6.565644      2.407223
  H      -6.127697     -7.419056      3.682650
  H      -5.021153     -5.982885      1.219240
  H      -4.918491     -7.728609      1.575114
  H      -1.836357     -4.386523      0.798062
  H      -3.535620     -4.718552      0.464353
  H      -1.633041     -6.071099      2.449220
  H      -2.422644     -6.829627      1.034838
  C      -2.437120      3.685096      1.850571
  C      -3.176994      3.298570      0.570487
  C      -4.640719      2.949271      0.791951
  O      -4.780666      1.831074      1.707978
  C      -4.729569      0.590397      1.142400
  O      -4.724439      0.359828     -0.060130
  N      -4.693361     -0.348777      2.131838
  C      -4.524679     -1.758941      1.896218
  C      -3.058175     -2.284687      2.016491
  C      -2.331632     -1.994484      0.683352
  C      -0.808627     -1.980068      0.831404
  C      -0.364651     -0.776445      1.686143
  C      -1.462475     -0.362870      2.683217
  C      -2.281445     -1.567564      3.153980
  C     -10.115222     -0.010116     10.392182
  C     -10.104904     -1.302813      9.576382
  C      -8.782078     -1.482231      8.861525
  O      -8.838374     -2.743757      8.131366
  C      -7.754305     -3.046357      7.391593
  O      -6.759761     -2.310002      7.315548
  N      -7.905678     -4.249818      6.785692
  C      -6.911863     -4.866846      5.932576
  C      -7.170400     -4.762396      4.398136
  C      -8.439782     -5.589341      4.075308
  C      -9.108745     -5.178217      2.761565
  C      -9.695680     -3.757392      2.876557
  C      -8.906832     -2.909168      3.890565
  C      -7.427103     -3.301478      3.926398
  C      -1.683599      3.056304      5.952549
  C      -2.231294      1.635499      6.077771
  C      -1.150119      0.659582      6.504276
  O      -1.731544     -0.666873      6.569255
  C      -0.922915     -1.702620      6.213712
  O       0.262182     -1.607439      5.920796
  N      -1.633263     -2.874269      6.233229
  C      -1.044667     -4.050193      5.627027
  C      -1.695700     -5.401399      5.971013
  C      -2.068657     -5.473247      7.469970
  C      -0.854309     -5.281801      8.392633
  C       0.395856     -6.056183      7.913239
  C       0.027636     -7.117245      6.877031
  C      -0.617133     -6.490629      5.634016
  H      -2.904544      4.558308      2.331476
  H      -1.389255      3.939611      1.639913
  H      -2.443055      2.860033      2.577363
  H      -2.681883      2.444968      0.079743
  H      -3.145441      4.130373     -0.152350
  H      -5.141445      2.699752     -0.152615
  H      -5.176180      3.771213      1.286988
  H      -4.614191     -0.003273      3.083436
  H      -4.908815     -1.984798      0.891610
  H      -5.142642     -2.300128      2.624176
  H      -2.670614     -2.680293     -0.104202
  H      -2.664344     -1.001204      0.344673
  H      -0.329559     -1.948315     -0.158062
  H      -0.466688     -2.914284      1.307261
  H       0.561557     -1.024052      2.225802
  H      -0.128541      0.076847      1.032732
  H      -2.124598      0.387640      2.225487
  H      -1.010047      0.125413      3.558401
  H      -1.590130     -2.301498      3.588337
  H      -2.963856     -1.272584      3.961210
  H      -9.965055      0.870394      9.750106
  H      -9.318884     -0.012336     11.151423
  H     -11.074323      0.114688     10.911775
  H     -10.919026     -1.292371      8.834625
  H     -10.279316     -2.168614     10.234038
  H      -7.940145     -1.526022      9.568629
  H      -8.588991     -0.669750      8.146114
  H      -8.773670     -4.739651      6.979229
  H      -6.849808     -5.935999      6.192124
  H      -5.941816     -4.420041      6.174577
  H      -8.229392     -6.666157      4.120591
  H      -9.161496     -5.404092      4.887085
  H      -9.891529     -5.901286      2.491168
  H      -8.372018     -5.203645      1.942674
  H      -9.683345     -3.274241      1.888160
  H     -10.750839     -3.809950      3.184290
  H      -9.344444     -3.013652      4.894533
  H      -8.986782     -1.841802      3.637662
  H      -6.873199     -2.591958      4.549340
  H      -7.019950     -3.211695      2.907650
  H      -2.473776      3.756447      5.649498
  H      -0.883285      3.107728      5.199336
  H      -1.268092      3.411762      6.907308
  H      -3.056838      1.604591      6.806219
  H      -2.645943      1.305266      5.111658
  H      -0.753910      0.912140      7.500774
  H      -0.308577      0.643282      5.796934
  H      -2.642100     -2.765168      6.260042
  H      -0.001387     -4.078717      5.961712
  H      -1.006918     -3.972944      4.521916
  H      -2.833986     -4.714309      7.685745
  H      -2.534397     -6.451787      7.662669
  H      -0.625540     -4.210192      8.477925
  H      -1.145295     -5.618843      9.398642
  H       0.907503     -6.521347      8.767706
  H       1.123422     -5.360437      7.464251
  H      -0.664261     -7.849443      7.327209
  H       0.918335     -7.684772      6.568967
  H      -1.041459     -7.288618      5.013727
  H       0.161252     -6.019592      5.013086
  N      -4.450466     -3.080476      4.920684
  N      -4.684429     -2.099962      5.595247
  H      -5.526045     -2.190796      6.260076
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.896461506220
  N      -3.153203     -3.740929      2.347530
  C      -2.766218     -4.678967      1.277120
  C      -2.544341     -6.068944      1.844539
  N      -3.666350     -6.436949      2.739983
  C      -4.924246     -6.697964      2.012529
  C      -6.078628     -6.531886      2.972624
  N      -5.923773     -5.282443      3.738897
  Mo     -4.068247     -4.549862      3.905961
  N      -2.951895     -5.605245      5.186117
  C      -3.461509     -6.989382      5.139610
  C      -3.324389     -7.524913      3.706078
  H      -4.519388     -7.008986      5.443986
  H      -2.919902     -7.641444      5.840550
  H      -3.980202     -8.393541      3.548849
  H      -2.294016     -7.846819      3.508936
  H      -7.002922     -6.536658      2.380876
  H      -6.139319     -7.401084      3.656109
  H      -5.013360     -5.954958      1.208314
  H      -4.918735     -7.702779      1.556561
  H      -1.818746     -4.371377      0.814714
  H      -3.516829     -4.693939      0.466003
  H      -1.634766     -6.061617      2.460417
  H      -2.417333     -6.812415      1.038091
  C      -2.439873      3.704599      1.776994
  C      -3.158654      3.301043      0.489817
  C      -4.623755      2.948440      0.693941
  O      -4.771617      1.842915      1.624092
  C      -4.710582      0.593573      1.077600
  O      -4.702777      0.343256     -0.120930
  N      -4.680756     -0.329389      2.082566
  C      -4.510841     -1.745436      1.876359
  C      -3.045797     -2.268943      2.024867
  C      -2.290681     -1.986237      0.706691
  C      -0.771090     -1.996870      0.886347
  C      -0.327086     -0.797912      1.747213
  C      -1.445855     -0.357305      2.708702
  C      -2.293095     -1.544422      3.174519
  C     -10.084052     -0.085787     10.474057
  C     -10.083828     -1.364758      9.636382
  C      -8.767256     -1.535420      8.908038
  O      -8.830506     -2.786967      8.160754
  C      -7.748570     -3.084242      7.415731
  O      -6.754595     -2.346705      7.340758
  N      -7.907313     -4.275262      6.788891
  C      -6.915961     -4.881734      5.925848
  C      -7.175422     -4.753797      4.393916
  C      -8.446200     -5.575045      4.060357
  C      -9.117968     -5.142241      2.754905
  C      -9.704620     -3.723699      2.895045
  C      -8.911373     -2.891704      3.919212
  C      -7.431872     -3.286097      3.944814
  C      -1.710678      3.042863      5.891507
  C      -2.250583      1.621240      6.038368
  C      -1.171033      0.664061      6.510515
  O      -1.741278     -0.666847      6.591830
  C      -0.935284     -1.699965      6.220420
  O       0.245002     -1.603049      5.908409
  N      -1.643237     -2.872436      6.244338
  C      -1.053808     -4.047851      5.638963
  C      -1.710243     -5.397771      5.975888
  C      -2.088203     -5.473742      7.473655
  C      -0.877193     -5.284065      8.401170
  C       0.375889     -6.054853      7.923106
  C       0.011959     -7.114384      6.883978
  C      -0.630290     -6.486143      5.640267
  H      -2.917411      4.581449      2.240627
  H      -1.389609      3.959931      1.579480
  H      -2.454281      2.888430      2.513908
  H      -2.652891      2.443788      0.016396
  H      -3.119724      4.124613     -0.242353
  H      -5.108725      2.682786     -0.254535
  H      -5.170559      3.775055      1.168617
  H      -4.607472      0.033605      3.027839
  H      -4.885055     -1.992571      0.872509
  H      -5.136053     -2.270764      2.610517
  H      -2.625059     -2.665161     -0.088767
  H      -2.602487     -0.987975      0.363842
  H      -0.269537     -1.977053     -0.092110
  H      -0.456777     -2.934986      1.373361
  H       0.577705     -1.060394      2.315933
  H      -0.054810      0.046667      1.096169
  H      -2.085311      0.394342      2.222818
  H      -1.010155      0.137693      3.587677
  H      -1.626032     -2.280056      3.641964
  H      -2.993770     -1.226430      3.957025
  H      -9.937071      0.805159      9.845295
  H      -9.281502     -0.102656     11.226348
  H     -11.038165      0.032482     11.004249
  H     -10.903515     -1.340127      8.901456
  H     -10.255212     -2.241118     10.281164
  H      -7.919908     -1.589516      9.608148
  H      -8.578886     -0.713034      8.202007
  H      -8.775622     -4.766038      6.978024
  H      -6.855435     -5.954828      6.169291
  H      -5.945099     -4.440277      6.173455
  H      -8.236478     -6.652581      4.087860
  H      -9.166211     -5.402488      4.876576
  H      -9.901177     -5.860778      2.473968
  H      -8.382903     -5.153616      1.934290
  H      -9.696694     -3.224863      1.914363
  H     -10.758488     -3.781406      3.206483
  H      -9.345704     -3.010612      4.923030
  H      -8.990890     -1.820587      3.682646
  H      -6.875361     -2.586361      4.576728
  H      -7.027215     -3.181450      2.926536
  H      -2.499980      3.729933      5.557924
  H      -0.896595      3.083140      5.152088
  H      -1.315717      3.422825      6.845604
  H      -3.091275      1.600625      6.749635
  H      -2.642310      1.265621      5.071479
  H      -0.800996      0.941323      7.510697
  H      -0.312955      0.640304      5.824040
  H      -2.652066     -2.767808      6.281338
  H      -0.012527     -4.081158      5.980428
  H      -1.007748     -3.968278      4.533925
  H      -2.855150     -4.716461      7.689553
  H      -2.553594     -6.453187      7.662249
  H      -0.650586     -4.212647      8.491068
  H      -1.170979     -5.624915      9.404902
  H       0.886481     -6.520722      8.777674
  H       1.103126     -5.356955      7.477382
  H      -0.680165     -7.848312      7.330808
  H       0.904307     -7.680330      6.577460
  H      -1.052740     -7.283346      5.018459
  H       0.149202     -6.013767      5.021519
  N      -4.459177     -3.071341      4.924961
  N      -4.697774     -2.095802      5.604791
  H      -5.530802     -2.197477      6.280093
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.896510547725
  N      -3.160742     -3.742880      2.343821
  C      -2.786966     -4.678108      1.266327
  C      -2.557363     -6.068675      1.829281
  N      -3.669889     -6.440337      2.735338
  C      -4.932846     -6.706299      2.018366
  C      -6.080770     -6.540488      2.986183
  N      -5.924146     -5.287741      3.746832
  Mo     -4.067968     -4.554841      3.904836
  N      -2.942766     -5.608096      5.179183
  C      -3.448659     -6.993470      5.133123
  C      -3.316496     -7.527140      3.698564
  H      -4.504995     -7.016231      5.442876
  H      -2.902048     -7.644737      5.830927
  H      -3.967407     -8.399857      3.543674
  H      -2.284955     -7.841939      3.496295
  H      -7.008790     -6.549789      2.400708
  H      -6.134439     -7.407904      3.672638
  H      -5.029703     -5.965277      1.213173
  H      -4.927949     -7.712161      1.564764
  H      -1.844972     -4.369438      0.792651
  H      -3.547417     -4.691193      0.464402
  H      -1.641818     -6.060149      2.436350
  H      -2.436653     -6.810562      1.020475
  C      -2.448504      3.677622      1.802424
  C      -3.144187      3.276811      0.501912
  C      -4.615448      2.934161      0.677145
  O      -4.786318      1.829699      1.604564
  C      -4.725200      0.579271      1.060519
  O      -4.700905      0.326611     -0.137272
  N      -4.710200     -0.341960      2.067735
  C      -4.530971     -1.757918      1.866720
  C      -3.062480     -2.270907      2.023222
  C      -2.299846     -1.980476      0.711625
  C      -0.781880     -1.989092      0.903592
  C      -0.346314     -0.792412      1.773175
  C      -1.474876     -0.354733      2.724109
  C      -2.322377     -1.544690      3.180735
  C     -10.105055     -0.054230     10.440807
  C     -10.092760     -1.344774      9.621298
  C      -8.778966     -1.507664      8.886271
  O      -8.832013     -2.769289      8.155397
  C      -7.749192     -3.068062      7.411926
  O      -6.758589     -2.326783      7.328473
  N      -7.905063     -4.263737      6.793363
  C      -6.913160     -4.873210      5.933140
  C      -7.174155     -4.753837      4.400786
  C      -8.447585     -5.573863      4.073432
  C      -9.116967     -5.150228      2.763727
  C      -9.698276     -3.728016      2.890439
  C      -8.906241     -2.891402      3.911612
  C      -7.427512     -3.288223      3.942980
  C      -1.694048      3.041134      5.930146
  C      -2.235716      1.619941      6.075330
  C      -1.156231      0.659380      6.540122
  O      -1.728008     -0.671255      6.616148
  C      -0.925567     -1.702089      6.231263
  O       0.254532     -1.604307      5.918929
  N      -1.634406     -2.874141      6.249834
  C      -1.048642     -4.044231      5.630664
  C      -1.699031     -5.397765      5.964955
  C      -2.068942     -5.481181      7.464794
  C      -0.854271     -5.286691      8.386674
  C       0.401549     -6.046210      7.897904
  C       0.038633     -7.106172      6.858926
  C      -0.616356     -6.480736      5.620281
  H      -2.928540      4.559052      2.254498
  H      -1.392328      3.924213      1.625970
  H      -2.483991      2.863217      2.540596
  H      -2.634518      2.415428      0.040237
  H      -3.085697      4.098741     -0.230688
  H      -5.083181      2.671126     -0.280661
  H      -5.166713      3.764420      1.140524
  H      -4.643493      0.023361      3.012580
  H      -4.899760     -2.010909      0.862390
  H      -5.155461     -2.284579      2.600664
  H      -2.628311     -2.655363     -0.089961
  H      -2.611910     -0.981147      0.372792
  H      -0.271772     -1.966144     -0.070279
  H      -0.471699     -2.928494      1.390966
  H       0.551344     -1.057838      2.351540
  H      -0.065707      0.054558      1.128746
  H      -2.112542      0.394202      2.232550
  H      -1.048637      0.142518      3.606965
  H      -1.657350     -2.279301      3.652194
  H      -3.029963     -1.229584      3.958400
  H      -9.974812      0.829501      9.798612
  H      -9.297405     -0.049199     11.187677
  H     -11.057052      0.058369     10.975985
  H     -10.917872     -1.341839      8.891877
  H     -10.247441     -2.214274     10.279426
  H      -7.926130     -1.541474      9.580928
  H      -8.606490     -0.692064      8.168510
  H      -8.771152     -4.756337      6.987910
  H      -6.850790     -5.944782      6.182562
  H      -5.942843     -4.428575      6.176504
  H      -8.241772     -6.651707      4.110672
  H      -9.167407     -5.391633      4.887612
  H      -9.902765     -5.868346      2.488965
  H      -8.381453     -5.172054      1.943722
  H      -9.683519     -3.236602      1.906138
  H     -10.753773     -3.778710      3.197233
  H      -9.342946     -3.003633      4.915039
  H      -8.983500     -1.821550      3.668588
  H      -6.871003     -2.585496      4.571716
  H      -7.020614     -3.190260      2.924957
  H      -2.484464      3.730778      5.604492
  H      -0.885315      3.082818      5.185033
  H      -1.291950      3.416848      6.882840
  H      -3.073894      1.598887      6.789612
  H      -2.631541      1.267564      5.109372
  H      -0.783259      0.930653      7.540752
  H      -0.300192      0.637777      5.851175
  H      -2.642915     -2.767801      6.291452
  H      -0.004274     -4.076987      5.962449
  H      -1.013083     -3.957524      4.525967
  H      -2.839670     -4.729844      7.687322
  H      -2.526732     -6.464375      7.652733
  H      -0.635152     -4.213854      8.480065
  H      -1.139823     -5.634101      9.390812
  H       0.921732     -6.510053      8.747684
  H       1.120056     -5.341731      7.449015
  H      -0.645328     -7.845746      7.308790
  H       0.932887     -7.665490      6.545880
  H      -1.039832     -7.280344      5.002678
  H       0.155540     -6.004608      4.994970
  N      -4.453392     -3.075563      4.924062
  N      -4.685827     -2.098758      5.604368
  H      -5.520170     -2.195044      6.278414
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.896543958134
  N      -3.157792     -3.741887      2.348194
  C      -2.789249     -4.677026      1.268233
  C      -2.559971     -6.068404      1.829452
  N      -3.671323     -6.440444      2.736915
  C      -4.934804     -6.706408      2.020615
  C      -6.081865     -6.540090      2.989389
  N      -5.923948     -5.286912      3.748843
  Mo     -4.067124     -4.555162      3.907426
  N      -2.940079     -5.609942      5.179294
  C      -3.445441     -6.995186      5.134067
  C      -3.316803     -7.528188      3.698906
  H      -4.500903     -7.018224      5.447005
  H      -2.896517     -7.646410      5.830088
  H      -3.968690     -8.400183      3.544457
  H      -2.285818     -7.844000      3.494903
  H      -7.010560     -6.549722      2.405026
  H      -6.134711     -7.406794      3.676733
  H      -5.031807     -5.965067      1.215598
  H      -4.930069     -7.712257      1.567043
  H      -1.847554     -4.369568      0.792897
  H      -3.551368     -4.687428      0.467918
  H      -1.643352     -6.061279      2.434914
  H      -2.441029     -6.809503      1.019689
  C      -2.454860      3.678051      1.797363
  C      -3.137736      3.270653      0.492454
  C      -4.610395      2.927188      0.655378
  O      -4.789927      1.827138      1.586775
  C      -4.723958      0.574217      1.048937
  O      -4.692550      0.315917     -0.147492
  N      -4.712400     -0.342616      2.060131
  C      -4.530964     -1.759802      1.866546
  C      -3.062316     -2.269983      2.025921
  C      -2.296522     -1.979645      0.715981
  C      -0.779512     -1.988542      0.912563
  C      -0.346169     -0.791250      1.783213
  C      -1.479774     -0.350144      2.725805
  C      -2.326416     -1.539767      3.184164
  C     -10.090556     -0.048364     10.447446
  C     -10.082910     -1.339360      9.628831
  C      -8.772411     -1.503991      8.888362
  O      -8.831537     -2.764009      8.155615
  C      -7.750794     -3.064573      7.410315
  O      -6.754788     -2.330006      7.334319
  N      -7.910469     -4.258647      6.789586
  C      -6.917377     -4.871934      5.933299
  C      -7.174277     -4.751207      4.400563
  C      -8.448161     -5.569052      4.069242
  C      -9.112875     -5.143806      2.757599
  C      -9.691963     -3.720445      2.882735
  C      -8.902018     -2.885630      3.906876
  C      -7.424075     -3.284936      3.942705
  C      -1.720635      3.035566      5.937736
  C      -2.256203      1.612583      6.089923
  C      -1.169790      0.657247      6.549956
  O      -1.734537     -0.676444      6.627109
  C      -0.930089     -1.702924      6.234875
  O       0.249273     -1.601205      5.920577
  N      -1.636230     -2.876120      6.249141
  C      -1.048342     -4.043959      5.628593
  C      -1.695616     -5.398867      5.963024
  C      -2.062531     -5.485333      7.463697
  C      -0.845922     -5.292572      8.383534
  C       0.408252     -6.053447      7.892481
  C       0.043078     -7.110115      6.850816
  C      -0.613166     -6.481022      5.614547
  H      -2.939000      4.561839      2.240316
  H      -1.396834      3.923414      1.629957
  H      -2.497744      2.867619      2.539043
  H      -2.622574      2.408031      0.039437
  H      -3.073277      4.089439     -0.243026
  H      -5.068642      2.658657     -0.305478
  H      -5.167110      3.759439      1.108407
  H      -4.652049      0.026321      3.004034
  H      -4.900596     -2.018175      0.864014
  H      -5.154464     -2.282951      2.603714
  H      -2.624080     -2.653623     -0.086755
  H      -2.607520     -0.980020      0.377308
  H      -0.266069     -1.967367     -0.059519
  H      -0.472475     -2.927556      1.402668
  H       0.545517     -1.059418      2.369259
  H      -0.057513      0.054193      1.140425
  H      -2.117779      0.393905      2.227259
  H      -1.058767      0.153524      3.607609
  H      -1.661610     -2.272427      3.658865
  H      -3.035802     -1.223325      3.959201
  H      -9.960965      0.834635      9.804299
  H      -9.280604     -0.043918     11.191940
  H     -11.040785      0.066055     10.985379
  H     -10.911060     -1.335827      8.902797
  H     -10.235842     -2.208232     10.287887
  H      -7.916557     -1.540419      9.578950
  H      -8.601661     -0.688028      8.170744
  H      -8.778296     -4.748671      6.982997
  H      -6.858391     -5.943631      6.182985
  H      -5.946835     -4.429658      6.179741
  H      -8.244197     -6.647287      4.106829
  H      -9.169991     -5.385607      4.881225
  H      -9.899132     -5.860524      2.480475
  H      -8.374981     -5.166821      1.939748
  H      -9.672590     -3.228630      1.898712
  H     -10.748695     -3.769144      3.185523
  H      -9.341998     -2.997632      4.908871
  H      -8.976774     -1.815513      3.664157
  H      -6.868262     -2.583169      4.573123
  H      -7.014015     -3.187206      2.925946
  H      -2.515611      3.721655      5.615607
  H      -0.917307      3.078424      5.186963
  H      -1.313499      3.415042      6.886695
  H      -3.089848      1.590376      6.809546
  H      -2.656901      1.256163      5.127250
  H      -0.794181      0.928743      7.549362
  H      -0.316505      0.640755      5.857468
  H      -2.644668     -2.772959      6.293830
  H      -0.003401     -4.074280      5.958214
  H      -1.015130     -3.956110      4.524061
  H      -2.833112     -4.734904      7.689589
  H      -2.519519     -6.469107      7.650493
  H      -0.625594     -4.219889      8.476113
  H      -1.129946     -5.639341      9.388277
  H       0.927836     -6.520529      8.740971
  H       1.127942     -5.349076      7.445035
  H      -0.640998     -7.850283      7.299448
  H       0.936448     -7.669386      6.535248
  H      -1.037955     -7.279152      4.995456
  H       0.157969     -6.003556      4.989352
  N      -4.450137     -3.077216      4.929012
  N      -4.679867     -2.101435      5.612383
  H      -5.513919     -2.197635      6.286916
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.896572724262
  N      -3.150574     -3.733279      2.357826
  C      -2.785266     -4.667569      1.275183
  C      -2.560886     -6.061228      1.832633
  N      -3.674447     -6.433413      2.737306
  C      -4.937118     -6.695421      2.017758
  C      -6.084971     -6.529661      2.985829
  N      -5.925051     -5.278643      3.748282
  Mo     -4.067308     -4.550020      3.911391
  N      -2.941431     -5.610698      5.179737
  C      -3.448352     -6.994846      5.132869
  C      -3.323504     -7.525013      3.696280
  H      -4.503075     -7.016975      5.448386
  H      -2.898428     -7.648112      5.826176
  H      -3.979345     -8.393578      3.539908
  H      -2.294053     -7.845282      3.491091
  H      -7.013437     -6.536488      2.401049
  H      -6.139373     -7.397564      3.671486
  H      -5.031346     -5.951306      1.214862
  H      -4.932966     -7.699968      1.561391
  H      -1.841495     -4.362475      0.802480
  H      -3.545936     -4.672047      0.473604
  H      -1.644972     -6.058552      2.439140
  H      -2.442674     -6.800124      1.020744
  C      -2.483143      3.689184      1.762863
  C      -3.132492      3.260879      0.447721
  C      -4.606593      2.910319      0.580564
  O      -4.801566      1.822577      1.523352
  C      -4.719872      0.562707      1.004235
  O      -4.672699      0.287492     -0.187879
  N      -4.715836     -0.339744      2.028159
  C      -4.527971     -1.759476      1.857470
  C      -3.059612     -2.261570      2.032238
  C      -2.279728     -1.971846      0.730411
  C      -0.765540     -1.983113      0.945801
  C      -0.340655     -0.785604      1.821087
  C      -1.489657     -0.335422      2.739514
  C      -2.340785     -1.522258      3.195978
  C     -10.087429     -0.064686     10.471581
  C     -10.079099     -1.354868      9.651761
  C      -8.771564     -1.514305      8.904882
  O      -8.832342     -2.771002      8.166644
  C      -7.751324     -3.069941      7.421359
  O      -6.752228     -2.338775      7.353872
  N      -7.914584     -4.258084      6.789945
  C      -6.919989     -4.869632      5.933811
  C      -7.175009     -4.743068      4.401292
  C      -8.449682     -5.557910      4.065678
  C      -9.111426     -5.127677      2.754127
  C      -9.688620     -3.703809      2.882472
  C      -8.899746     -2.873460      3.910968
  C      -7.422441     -3.274966      3.948214
  C      -1.723692      3.021090      5.931952
  C      -2.257957      1.600472      6.109562
  C      -1.166935      0.651402      6.571839
  O      -1.726441     -0.683949      6.662200
  C      -0.929023     -1.707065      6.247681
  O       0.245599     -1.602927      5.916412
  N      -1.633961     -2.880663      6.262686
  C      -1.049979     -4.044909      5.631830
  C      -1.695706     -5.401588      5.961708
  C      -2.058825     -5.495894      7.462966
  C      -0.839945     -5.306597      8.380489
  C       0.412716     -6.066451      7.884039
  C       0.045323     -7.117413      6.837296
  C      -0.614072     -6.482327      5.605736
  H      -2.980717      4.577502      2.181283
  H      -1.422124      3.935670      1.617907
  H      -2.541533      2.889197      2.514739
  H      -2.601254      2.395964      0.018113
  H      -3.055739      4.070667     -0.296484
  H      -5.040583      2.624996     -0.386714
  H      -5.179117      3.745503      1.007509
  H      -4.670444      0.041915      2.967872
  H      -4.894065     -2.034924      0.858206
  H      -5.152015     -2.272069      2.601435
  H      -2.599962     -2.644469     -0.076223
  H      -2.586029     -0.971891      0.388755
  H      -0.239447     -1.965478     -0.019524
  H      -0.468376     -2.921858      1.442501
  H       0.535391     -1.059885      2.427564
  H      -0.031287      0.056061      1.183130
  H      -2.122408      0.401128      2.223061
  H      -1.083568      0.179404      3.621907
  H      -1.681382     -2.250839      3.683911
  H      -3.060400     -1.201153      3.959255
  H      -9.962100      0.819180      9.828740
  H      -9.275319     -0.058582     11.213766
  H     -11.036305      0.046818     11.012547
  H     -10.910499     -1.353244      8.929450
  H     -10.226254     -2.224911     10.310511
  H      -7.912249     -1.551884      9.590922
  H      -8.606137     -0.695093      8.189569
  H      -8.782860     -4.748210      6.981142
  H      -6.861673     -5.942221      6.179760
  H      -5.949852     -4.428286      6.183743
  H      -8.247375     -6.636582      4.100388
  H      -9.172436     -5.375544      4.877032
  H      -9.898187     -5.842493      2.473561
  H      -8.372030     -5.149302      1.937567
  H      -9.666094     -3.208814      1.900095
  H     -10.746180     -3.751787      3.182480
  H      -9.341823     -2.988112      4.911771
  H      -8.972554     -1.802439      3.671622
  H      -6.866472     -2.575842      4.581438
  H      -7.010783     -3.174471      2.932383
  H      -2.521460      3.703141      5.607866
  H      -0.928307      3.052829      5.172279
  H      -1.306888      3.413679      6.871393
  H      -3.084554      1.588737      6.837253
  H      -2.667659      1.230536      5.155895
  H      -0.787149      0.930485      7.567475
  H      -0.317055      0.632167      5.874994
  H      -2.642037     -2.780730      6.322519
  H      -0.002983     -4.077140      5.954543
  H      -1.023262     -3.950360      4.527654
  H      -2.829829     -4.747835      7.695142
  H      -2.514077     -6.481205      7.645744
  H      -0.619207     -4.234137      8.474981
  H      -1.121496     -5.655685      9.385050
  H       0.932700     -6.538640      8.729519
  H       1.132599     -5.360345      7.439340
  H      -0.637736     -7.860057      7.283415
  H       0.938037     -7.674887      6.516833
  H      -1.041120     -7.277865      4.984590
  H       0.155179     -6.002385      4.980198
  N      -4.449107     -3.077057      4.939656
  N      -4.677738     -2.105844      5.629924
  H      -5.512932     -2.206547      6.302321
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.896601156605
  N      -3.145432     -3.720952      2.366498
  C      -2.788096     -4.651747      1.277822
  C      -2.566697     -6.048986      1.827649
  N      -3.679184     -6.423625      2.732480
  C      -4.942769     -6.681846      2.013232
  C      -6.089049     -6.517707      2.983164
  N      -5.926817     -5.268752      3.748801
  Mo     -4.067526     -4.544050      3.914244
  N      -2.940939     -5.611673      5.176419
  C      -3.448576     -6.995144      5.125384
  C      -3.328427     -7.519859      3.686182
  H      -4.502570     -7.018015      5.443636
  H      -2.897267     -7.651444      5.814649
  H      -3.987125     -8.385863      3.527911
  H      -2.300404     -7.842359      3.477323
  H      -7.018263     -6.522107      2.399675
  H      -6.143350     -7.387447      3.666573
  H      -5.037243     -5.934860      1.213064
  H      -4.939979     -7.684795      1.553378
  H      -1.844085     -4.348805      0.804113
  H      -3.550979     -4.648075      0.478423
  H      -1.649293     -6.051898      2.431829
  H      -2.452039     -6.783743      1.011481
  C      -2.484124      3.692658      1.699781
  C      -3.104672      3.239443      0.379190
  C      -4.581517      2.891832      0.487279
  O      -4.796158      1.822368      1.446774
  C      -4.708797      0.552644      0.952133
  O      -4.649392      0.254980     -0.233935
  N      -4.714927     -0.330302      1.992731
  C      -4.523719     -1.753172      1.852436
  C      -3.056308     -2.248352      2.043845
  C      -2.258063     -1.954446      0.754474
  C      -0.747845     -1.974610      0.993462
  C      -0.330676     -0.783700      1.882088
  C      -1.496492     -0.323621      2.772888
  C      -2.358177     -1.506659      3.218976
  C     -10.072823     -0.085978     10.506999
  C     -10.065950     -1.374886      9.685106
  C      -8.763788     -1.528135      8.927508
  O      -8.827585     -2.781678      8.184200
  C      -7.747805     -3.078900      7.436627
  O      -6.746685     -2.350342      7.374178
  N      -7.915561     -4.261037      6.794971
  C      -6.921455     -4.871013      5.936894
  C      -7.175471     -4.733992      4.405250
  C      -8.453005     -5.541526      4.063995
  C      -9.111058     -5.101553      2.753789
  C      -9.682018     -3.675706      2.888659
  C      -8.893035     -2.855122      3.924844
  C      -7.417273     -3.261884      3.962488
  C      -1.778490      2.999093      5.916401
  C      -2.298791      1.577224      6.123905
  C      -1.195307      0.645995      6.593877
  O      -1.736890     -0.695849      6.697310
  C      -0.939183     -1.710421      6.262301
  O       0.230227     -1.597464      5.915347
  N      -1.637278     -2.887653      6.276517
  C      -1.052401     -4.045816      5.635701
  C      -1.694268     -5.405839      5.957873
  C      -2.053857     -5.512235      7.459401
  C      -0.833794     -5.325140      8.375626
  C       0.420414     -6.076859      7.870885
  C       0.055076     -7.121804      6.817564
  C      -0.611102     -6.482123      5.592210
  H      -2.988726      4.590649      2.087775
  H      -1.419205      3.933126      1.574620
  H      -2.562477      2.908501      2.466346
  H      -2.564321      2.366919     -0.022785
  H      -3.011890      4.035358     -0.378123
  H      -4.995732      2.587757     -0.483040
  H      -5.162318      3.735540      0.885477
  H      -4.681857      0.069620      2.925291
  H      -4.887244     -2.050560      0.858345
  H      -5.148346     -2.250278      2.606719
  H      -2.570248     -2.620299     -0.060594
  H      -2.555159     -0.951403      0.414127
  H      -0.206077     -1.956364      0.036994
  H      -0.465333     -2.917445      1.491405
  H       0.524499     -1.071664      2.511784
  H       0.006671      0.056281      1.256246
  H      -2.119203      0.409699      2.239352
  H      -1.106757      0.198232      3.658302
  H      -1.708226     -2.234895      3.719560
  H      -3.091195     -1.182621      3.968097
  H      -9.954361      0.799162      9.864664
  H      -9.256229     -0.078379     11.244019
  H     -11.018448      0.021921     11.054375
  H     -10.903015     -1.375223      8.969296
  H     -10.204565     -2.246665     10.343584
  H      -7.898855     -1.566247      9.606318
  H      -8.606359     -0.705515      8.214086
  H      -8.784181     -4.751018      6.984837
  H      -6.866009     -5.945072      6.176934
  H      -5.950352     -4.433379      6.189409
  H      -8.255514     -6.621230      4.093536
  H      -9.175880     -5.360043      4.875423
  H      -9.900529     -5.811407      2.468383
  H      -8.370516     -5.122185      1.938262
  H      -9.653415     -3.174953      1.909387
  H     -10.740877     -3.720377      3.184385
  H      -9.337923     -2.975250      4.923799
  H      -8.961746     -1.782240      3.692767
  H      -6.859739     -2.569067      4.601419
  H      -7.003549     -3.155822      2.948092
  H      -2.585177      3.668719      5.588463
  H      -0.991133      3.023780      5.148164
  H      -1.355707      3.411703      6.844472
  H      -3.120013      1.571343      6.857728
  H      -2.712206      1.186306      5.180190
  H      -0.818504      0.937773      7.586880
  H      -0.345951      0.631287      5.896327
  H      -2.645209     -2.795212      6.347747
  H      -0.003908     -4.078507      5.954057
  H      -1.030459     -3.942690      4.532147
  H      -2.827296     -4.769055      7.699063
  H      -2.504837     -6.500707      7.635757
  H      -0.616807     -4.252351      8.476998
  H      -1.111876     -5.682049      9.378639
  H       0.943726     -6.553381      8.711668
  H       1.136652     -5.364923      7.430170
  H      -0.623173     -7.870748      7.260386
  H       0.949398     -7.672996      6.490825
  H      -1.038710     -7.276082      4.969586
  H       0.153773     -5.997192      4.965400
  N      -4.447176     -3.077386      4.951768
  N      -4.673707     -2.112211      5.651055
  H      -5.509220     -2.215903      6.322365
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.896628002030
  N      -3.140833     -3.703438      2.376507
  C      -2.784461     -4.629871      1.284020
  C      -2.567589     -6.030574      1.826785
  N      -3.682088     -6.407729      2.727930
  C      -4.945193     -6.660090      2.005938
  C      -6.092233     -6.499051      2.975604
  N      -5.929108     -5.254230      3.747775
  Mo     -4.068809     -4.532797      3.918496
  N      -2.945502     -5.609025      5.176516
  C      -3.453795     -6.991769      5.118146
  C      -3.334716     -7.509591      3.676170
  H      -4.508001     -7.015989      5.435663
  H      -2.903240     -7.652020      5.804149
  H      -3.996928     -8.372222      3.514167
  H      -2.308102     -7.835107      3.465284
  H      -7.020914     -6.499123      2.391194
  H      -6.148876     -7.371969      3.654755
  H      -5.038186     -5.908966      1.209400
  H      -4.943547     -7.660528      1.540673
  H      -1.838472     -4.327569      0.813629
  H      -3.546119     -4.619242      0.483451
  H      -1.650770     -6.039292      2.431752
  H      -2.453785     -6.761003      1.006561
  C      -2.482487      3.702393      1.602805
  C      -3.076857      3.210457      0.283741
  C      -4.555858      2.866801      0.373300
  O      -4.787476      1.822358      1.355954
  C      -4.698498      0.540361      0.893272
  O      -4.633924      0.213308     -0.284692
  N      -4.709509     -0.315765      1.955658
  C      -4.518361     -1.741586      1.853015
  C      -3.051804     -2.230316      2.057352
  C      -2.239830     -1.933702      0.777681
  C      -0.732639     -1.956752      1.034411
  C      -0.324007     -0.771266      1.934724
  C      -1.502135     -0.305725      2.805388
  C      -2.370195     -1.487891      3.241722
  C     -10.062802     -0.127809     10.559709
  C     -10.056904     -1.410950      9.728830
  C      -8.759323     -1.554281      8.961440
  O      -8.825295     -2.800713      8.206280
  C      -7.747185     -3.091539      7.453677
  O      -6.745416     -2.363468      7.396419
  N      -7.917093     -4.267403      6.800965
  C      -6.923590     -4.871933      5.938355
  C      -7.177580     -4.723181      4.407694
  C      -8.455543     -5.526471      4.059883
  C      -9.111109     -5.077260      2.751535
  C      -9.679943     -3.651264      2.894353
  C      -8.892872     -2.839123      3.938632
  C      -7.417528     -3.247269      3.976324
  C      -1.807394      2.978454      5.907717
  C      -2.321485      1.557739      6.137807
  C      -1.214468      0.639855      6.626147
  O      -1.744221     -0.705966      6.737518
  C      -0.947748     -1.714462      6.286272
  O       0.215677     -1.594242      5.921964
  N      -1.639889     -2.894929      6.302897
  C      -1.057143     -4.046819      5.648316
  C      -1.698289     -5.409430      5.959156
  C      -2.056165     -5.529349      7.459941
  C      -0.835596     -5.348453      8.376614
  C       0.419829     -6.092131      7.863433
  C       0.056104     -7.129022      6.801711
  C      -0.615476     -6.482346      5.582957
  H      -2.993258      4.613054      1.951115
  H      -1.414524      3.936639      1.493178
  H      -2.579377      2.942285      2.391432
  H      -2.529120      2.326777     -0.082448
  H      -2.968988      3.984525     -0.493978
  H      -4.953507      2.537904     -0.595762
  H      -5.142309      3.721077      0.739347
  H      -4.685109      0.108616      2.877582
  H      -4.883211     -2.066112      0.867779
  H      -5.141411     -2.218025      2.622030
  H      -2.542936     -2.597196     -0.042595
  H      -2.531635     -0.929942      0.435527
  H      -0.180034     -1.934387      0.084261
  H      -0.457493     -2.903075      1.530268
  H       0.515069     -1.069097      2.581480
  H       0.033312      0.068515      1.319864
  H      -2.117914      0.426210      2.261450
  H      -1.124170      0.219658      3.693698
  H      -1.724599     -2.215001      3.749441
  H      -3.114442     -1.165743      3.980836
  H      -9.951001      0.762153      9.922799
  H      -9.241804     -0.122663     11.291914
  H     -11.005444     -0.026665     11.113498
  H     -10.898707     -1.409179      9.018615
  H     -10.188066     -2.287782     10.382080
  H      -7.889827     -1.597086      9.634050
  H      -8.608389     -0.724329      8.255150
  H      -8.785144     -4.759187      6.988781
  H      -6.868712     -5.947646      6.170941
  H      -5.952053     -4.436696      6.193172
  H      -8.259678     -6.606668      4.082756
  H      -9.179190     -5.349323      4.871594
  H      -9.901252     -5.783999      2.460366
  H      -8.369223     -5.093957      1.937134
  H      -9.647193     -3.143942      1.918588
  H     -10.739842     -3.695974      3.186381
  H      -9.340518     -2.966534      4.935488
  H      -8.960285     -1.764470      3.714452
  H      -6.860446     -2.560054      4.621533
  H      -7.002000     -3.133708      2.963449
  H      -2.616219      3.638792      5.566408
  H      -1.017874      2.993277      5.141396
  H      -1.389024      3.408885      6.829705
  H      -3.145298      1.560046      6.868685
  H      -2.729579      1.148664      5.199465
  H      -0.849374      0.943027      7.620073
  H      -0.358743      0.626680      5.936479
  H      -2.647519     -2.809071      6.386969
  H      -0.007323     -4.083854      5.962010
  H      -1.039604     -3.931698      4.545891
  H      -2.830654     -4.789583      7.706886
  H      -2.505394     -6.520037      7.627852
  H      -0.620849     -4.276267      8.488214
  H      -1.111967     -5.715609      9.376307
  H       0.945500     -6.574961      8.699191
  H       1.133625     -5.374069      7.428524
  H      -0.618316     -7.884412      7.239607
  H       0.951766     -7.674066      6.468420
  H      -1.044823     -7.273318      4.957713
  H       0.146000     -5.992731      4.955606
  N      -4.447043     -3.072987      4.966223
  N      -4.671905     -2.114412      5.674645
  H      -5.506522     -2.221639      6.346247
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.896665455332
  N      -3.141964     -3.696891      2.381303
  C      -2.783662     -4.620768      1.287931
  C      -2.567845     -6.022887      1.827175
  N      -3.682911     -6.401844      2.726745
  C      -4.946423     -6.650720      2.004746
  C      -6.093295     -6.491656      2.974990
  N      -5.929661     -5.249221      3.751042
  Mo     -4.068747     -4.529640      3.922891
  N      -2.945664     -5.609399      5.178084
  C      -3.454906     -6.992029      5.115549
  C      -3.336257     -7.506092      3.672171
  H      -4.509378     -7.017138      5.432038
  H      -2.905331     -7.654945      5.799701
  H      -3.999825     -8.367609      3.509290
  H      -2.310376     -7.832173      3.459042
  H      -7.021787     -6.488881      2.390232
  H      -6.151504     -7.366701      3.651301
  H      -5.039589     -5.897499      1.210248
  H      -4.946088     -7.649706      1.536290
  H      -1.837469     -4.317663      0.818601
  H      -3.545269     -4.608352      0.487146
  H      -1.651279     -6.033878      2.432448
  H      -2.454282     -6.751156      1.004954
  C      -2.466233      3.704791      1.525541
  C      -3.072367      3.187875      0.221033
  C      -4.552260      2.853632      0.328533
  O      -4.779388      1.824230      1.327722
  C      -4.698384      0.535799      0.881245
  O      -4.645395      0.193882     -0.293078
  N      -4.702855     -0.306701      1.954488
  C      -4.515478     -1.733299      1.865577
  C      -3.049052     -2.223313      2.066771
  C      -2.237749     -1.924130      0.787583
  C      -0.729991     -1.945847      1.042696
  C      -0.321737     -0.765743      1.950337
  C      -1.499454     -0.301888      2.822187
  C      -2.366916     -1.486385      3.253627
  C     -10.067833     -0.136772     10.569862
  C     -10.061811     -1.417567      9.735308
  C      -8.761735     -1.561514      8.972255
  O      -8.827297     -2.805759      8.213210
  C      -7.747915     -3.096187      7.461907
  O      -6.747313     -2.366577      7.403262
  N      -7.918208     -4.270566      6.806551
  C      -6.925856     -4.873600      5.941737
  C      -7.177969     -4.718569      4.411216
  C      -8.456715     -5.517600      4.058458
  C      -9.108596     -5.063122      2.750087
  C      -9.673892     -3.635938      2.895593
  C      -8.888913     -2.829812      3.946066
  C      -7.414278     -3.240008      3.986222
  C      -1.831728      2.973845      5.942131
  C      -2.341697      1.551086      6.167954
  C      -1.230788      0.633822      6.648749
  O      -1.754423     -0.714606      6.752261
  C      -0.954551     -1.717365      6.294228
  O       0.205846     -1.589261      5.923398
  N      -1.639691     -2.902114      6.313582
  C      -1.056789     -4.049992      5.651252
  C      -1.695897     -5.414456      5.958500
  C      -2.049013     -5.540397      7.459657
  C      -0.825803     -5.362008      8.373153
  C       0.429158     -6.100954      7.852175
  C       0.064005     -7.134313      6.787606
  C      -0.613790     -6.484726      5.574037
  H      -2.971145      4.625014      1.856568
  H      -1.398156      3.932119      1.403602
  H      -2.561196      2.962114      2.331111
  H      -2.531849      2.294117     -0.130969
  H      -2.966408      3.945592     -0.572933
  H      -4.960670      2.512934     -0.631888
  H      -5.130311      3.716266      0.688537
  H      -4.674823      0.129684      2.870692
  H      -4.886305     -2.067628      0.885683
  H      -5.134611     -2.201072      2.643240
  H      -2.538983     -2.587361     -0.033574
  H      -2.529542     -0.920456      0.445861
  H      -0.179841     -1.914618      0.091353
  H      -0.450648     -2.895640      1.529545
  H       0.515472     -1.068547      2.597436
  H       0.038496      0.076805      1.340955
  H      -2.114886      0.433644      2.282182
  H      -1.120298      0.218978      3.712686
  H      -1.717783     -2.214576      3.755708
  H      -3.112403     -1.171020      3.994769
  H      -9.951390      0.754719      9.935901
  H      -9.249671     -0.135799     11.305132
  H     -11.012324     -0.034821     11.120314
  H     -10.900969     -1.411965      9.022002
  H     -10.197224     -2.295986     10.385716
  H      -7.895028     -1.608725      9.648295
  H      -8.605876     -0.729457      8.269536
  H      -8.786852     -4.762072      6.992330
  H      -6.873778     -5.950231      6.170754
  H      -5.953224     -4.441816      6.198349
  H      -8.263569     -6.598362      4.078595
  H      -9.181574     -5.341240      4.869301
  H      -9.900140     -5.766769      2.455293
  H      -8.365220     -5.079693      1.937098
  H      -9.635570     -3.125347      1.921762
  H     -10.735068     -3.678558      3.183189
  H      -9.340131     -2.961486      4.940771
  H      -8.954302     -1.754053      3.726673
  H      -6.858388     -2.557167      4.636906
  H      -6.995444     -3.122209      2.975169
  H      -2.643168      3.634002      5.606804
  H      -1.044299      2.993363      5.173727
  H      -1.411157      3.401436      6.864498
  H      -3.162950      1.548164      6.901742
  H      -2.752283      1.144978      5.229491
  H      -0.866376      0.932316      7.644383
  H      -0.375256      0.628958      5.958663
  H      -2.647358     -2.821889      6.403584
  H      -0.005719     -4.087580      5.961082
  H      -1.043624     -3.929238      4.549294
  H      -2.823007     -4.801679      7.711431
  H      -2.497347     -6.531854      7.625381
  H      -0.611974     -4.290161      8.489936
  H      -1.098584     -5.734933      9.371836
  H       0.958561     -6.586489      8.683906
  H       1.140060     -5.379620      7.418296
  H      -0.606457     -7.893397      7.225168
  H       0.959866     -7.675493      6.448570
  H      -1.044511     -7.273857      4.947773
  H       0.144238     -5.991761      4.945120
  N      -4.445968     -3.072623      4.975579
  N      -4.669804     -2.117602      5.688467
  H      -5.505846     -2.224028      6.358223
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.896712498236
  N      -3.142653     -3.679389      2.388969
  C      -2.785791     -4.598769      1.291843
  C      -2.570900     -6.003364      1.823808
  N      -3.685649     -6.385591      2.722037
  C      -4.950198     -6.629518      2.001134
  C      -6.096085     -6.473220      2.972773
  N      -5.931618     -5.233511      3.753263
  Mo     -4.068801     -4.518670      3.928118
  N      -2.945219     -5.603681      5.178158
  C      -3.457052     -6.985989      5.107895
  C      -3.338788     -7.493547      3.662524
  H      -4.511820     -7.011767      5.423119
  H      -2.909182     -7.653901      5.788604
  H      -4.003011     -8.354418      3.497995
  H      -2.313535     -7.818690      3.445620
  H      -7.024409     -6.466625      2.387895
  H      -6.156196     -7.351240      3.645095
  H      -5.044016     -5.873697      1.209264
  H      -4.951992     -7.626673      1.528635
  H      -1.840840     -4.295199      0.820690
  H      -3.550175     -4.582332      0.493452
  H      -1.654116     -6.018123      2.428689
  H      -2.458699     -6.727664      0.997900
  C      -2.422843      3.691082      1.347703
  C      -3.055731      3.133259      0.072358
  C      -4.538213      2.824176      0.213759
  O      -4.760715      1.824709      1.243382
  C      -4.695690      0.524207      0.830805
  O      -4.653954      0.151787     -0.334682
  N      -4.697243     -0.290321      1.925812
  C      -4.513384     -1.718080      1.866800
  C      -3.047446     -2.205080      2.080445
  C      -2.223441     -1.900862      0.811426
  C      -0.717786     -1.925431      1.082081
  C      -0.318042     -0.754139      2.005039
  C      -1.507129     -0.285450      2.858342
  C      -2.382277     -1.468847      3.276834
  C     -10.066117     -0.179578     10.625994
  C     -10.064494     -1.446145      9.769891
  C      -8.764128     -1.582321      9.005948
  O      -8.830804     -2.816764      8.231084
  C      -7.752963     -3.097954      7.473930
  O      -6.754383     -2.365243      7.417822
  N      -7.920677     -4.269581      6.813309
  C      -6.928598     -4.867005      5.944425
  C      -7.179807     -4.704385      4.414407
  C      -8.459102     -5.499583      4.057158
  C      -9.107851     -5.040654      2.748724
  C      -9.669935     -3.612227      2.896476
  C      -8.888557     -2.812616      3.954437
  C      -7.414066     -3.222782      3.997381
  C      -1.870983      2.965073      6.018872
  C      -2.372956      1.537227      6.228436
  C      -1.260534      0.624374      6.713843
  O      -1.771625     -0.729341      6.800236
  C      -0.966953     -1.719655      6.323795
  O       0.187895     -1.576341      5.941973
  N      -1.640621     -2.911343      6.339022
  C      -1.054638     -4.050092      5.662904
  C      -1.692276     -5.418778      5.956697
  C      -2.038762     -5.561001      7.457469
  C      -0.811698     -5.391531      8.367575
  C       0.442749     -6.120302      7.831236
  C       0.074607     -7.143722      6.758127
  C      -0.611806     -6.483577      5.555159
  H      -2.911853      4.629771      1.649318
  H      -1.354232      3.900309      1.200934
  H      -2.514796      2.980898      2.182801
  H      -2.533621      2.218826     -0.253142
  H      -2.950622      3.859248     -0.750887
  H      -4.967782      2.463903     -0.730008
  H      -5.097134      3.704299      0.561471
  H      -4.664296      0.170165      2.829938
  H      -4.882472     -2.072570      0.893267
  H      -5.132392     -2.170382      2.653902
  H      -2.514479     -2.560713     -0.016026
  H      -2.508930     -0.895666      0.469954
  H      -0.159339     -1.883414      0.135929
  H      -0.442044     -2.880634      1.559858
  H       0.504852     -1.066333      2.666023
  H       0.059600      0.089390      1.407582
  H      -2.110902      0.453704      2.309454
  H      -1.138270      0.232602      3.755159
  H      -1.739190     -2.196276      3.787934
  H      -3.140424     -1.155446      4.006202
  H      -9.946050      0.722170     10.007237
  H      -9.247930     -0.194475     11.361142
  H     -11.010388     -0.083329     11.177799
  H     -10.902932     -1.425578      9.056153
  H     -10.203572     -2.334834     10.405442
  H      -7.898612     -1.640637      9.682918
  H      -8.605149     -0.741085      8.315010
  H      -8.788199     -4.763945      6.996676
  H      -6.877228     -5.944774      6.168384
  H      -5.955459     -4.437469      6.202912
  H      -8.268742     -6.580928      4.075341
  H      -9.185002     -5.323437      4.867187
  H      -9.900854     -5.741397      2.450908
  H      -8.363447     -5.057467      1.936712
  H      -9.624662     -3.098035      1.924829
  H     -10.732763     -3.652799      3.178317
  H      -9.343557     -2.950777      4.946591
  H      -8.953538     -1.735562      3.741294
  H      -6.861516     -2.544583      4.655381
  H      -6.990881     -3.098947      2.988911
  H      -2.684605      3.623428      5.685425
  H      -1.077885      2.996349      5.256560
  H      -1.458815      3.387010      6.947731
  H      -3.201102      1.522266      6.954386
  H      -2.772059      1.135359      5.283613
  H      -0.912988      0.918446      7.716911
  H      -0.395407      0.633270      6.035867
  H      -2.648064     -2.840990      6.438956
  H      -0.003447     -4.089879      5.972381
  H      -1.041621     -3.917412      4.562376
  H      -2.811767     -4.824888      7.719840
  H      -2.486248     -6.553998      7.615520
  H      -0.599184     -4.321284      8.498855
  H      -1.079239     -5.779076      9.361970
  H       0.978454     -6.613213      8.654635
  H       1.149010     -5.391846      7.401551
  H      -0.590331     -7.909794      7.191956
  H       0.970384     -7.678206      6.408254
  H      -1.045205     -7.266343      4.923002
  H       0.141788     -5.982878      4.926760
  N      -4.446387     -3.066005      4.988631
  N      -4.671603     -2.119019      5.710237
  H      -5.510012     -2.227324      6.377069
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.896762416941
  N      -3.142517     -3.671442      2.401629
  C      -2.782761     -4.586285      1.301588
  C      -2.567678     -5.992839      1.828028
  N      -3.682964     -6.379094      2.723731
  C      -4.947319     -6.618562      2.001487
  C      -6.093348     -6.466554      2.973301
  N      -5.929168     -5.229950      3.758906
  Mo     -4.065748     -4.517798      3.938529
  N      -2.941101     -5.607503      5.183419
  C      -3.454408     -6.989169      5.106882
  C      -3.336802     -7.491045      3.659530
  H      -4.509013     -7.014856      5.422428
  H      -2.907030     -7.660804      5.784591
  H      -4.001208     -8.351219      3.491831
  H      -2.311782     -7.815482      3.440750
  H      -7.021196     -6.457307      2.387899
  H      -6.154028     -7.347591      3.641668
  H      -5.040074     -5.858712      1.213368
  H      -4.949903     -7.613475      1.524165
  H      -1.837592     -4.279803      0.832621
  H      -3.546045     -4.568002      0.502158
  H      -1.651755     -6.009803      2.434249
  H      -2.454114     -6.713677      0.999328
  C      -2.401850      3.674789      1.213920
  C      -3.097703      3.098212     -0.019747
  C      -4.576433      2.812556      0.192598
  O      -4.766822      1.828231      1.243277
  C      -4.718438      0.522677      0.846258
  O      -4.707992      0.135160     -0.315183
  N      -4.696401     -0.279017      1.950758
  C      -4.517425     -1.707974      1.899167
  C      -3.049143     -2.196178      2.098215
  C      -2.235955     -1.885346      0.824012
  C      -0.727492     -1.902692      1.080070
  C      -0.325052     -0.735483      2.007602
  C      -1.509263     -0.274153      2.871856
  C      -2.375394     -1.463561      3.292025
  C     -10.100808     -0.172416     10.599710
  C     -10.092500     -1.441132      9.746865
  C      -8.784065     -1.582217      8.997863
  O      -8.845842     -2.817851      8.224570
  C      -7.763175     -3.100963      7.475025
  O      -6.764134     -2.368273      7.423150
  N      -7.927835     -4.272778      6.814550
  C      -6.933488     -4.869319      5.947785
  C      -7.178480     -4.700993      4.417488
  C      -8.457902     -5.492956      4.052702
  C      -9.101605     -5.028942      2.743431
  C      -9.660528     -3.599209      2.892599
  C      -8.883512     -2.805916      3.958168
  C      -7.409501     -3.217255      4.005528
  C      -1.843068      2.964080      6.105380
  C      -2.351597      1.535294      6.290598
  C      -1.242640      0.609232      6.757972
  O      -1.760802     -0.742673      6.824895
  C      -0.957067     -1.731090      6.343044
  O       0.197538     -1.586142      5.961162
  N      -1.631150     -2.922746      6.353640
  C      -1.048155     -4.057048      5.667669
  C      -1.684683     -5.427702      5.957249
  C      -2.023626     -5.577766      7.458820
  C      -0.791756     -5.411406      8.363436
  C       0.461148     -6.134696      7.815668
  C       0.087673     -7.154454      6.740885
  C      -0.606790     -6.490178      5.544548
  H      -2.865939      4.625679      1.516597
  H      -1.338699      3.867847      1.014428
  H      -2.463939      2.983846      2.067622
  H      -2.603195      2.169015     -0.346280
  H      -3.018344      3.804210     -0.862963
  H      -5.052474      2.447425     -0.726693
  H      -5.107062      3.704388      0.554516
  H      -4.643689      0.190946      2.848977
  H      -4.898921     -2.067456      0.932396
  H      -5.126982     -2.155292      2.696340
  H      -2.529851     -2.543870     -0.003530
  H      -2.527440     -0.880100      0.488197
  H      -0.180341     -1.847858      0.127980
  H      -0.439606     -2.860281      1.545141
  H       0.503283     -1.048035      2.661357
  H       0.046075      0.112096      1.411724
  H      -2.118158      0.466373      2.331290
  H      -1.134216      0.238255      3.769521
  H      -1.723247     -2.190250      3.793156
  H      -3.127800     -1.158049      4.030273
  H      -9.971680      0.727497      9.980128
  H      -9.290974     -0.187268     11.344097
  H     -11.051115     -0.072613     11.140376
  H     -10.922832     -1.420425      9.023681
  H     -10.240794     -2.327884     10.383001
  H      -7.926403     -1.642014      9.684733
  H      -8.614880     -0.742626      8.307408
  H      -8.797239     -4.765876      6.992212
  H      -6.885655     -5.947947      6.168489
  H      -5.960419     -4.443054      6.211529
  H      -8.269561     -6.574706      4.068251
  H      -9.186389     -5.318069      4.860652
  H      -9.895622     -5.726899      2.441735
  H      -8.355206     -5.045834      1.933320
  H      -9.607007     -3.081576      1.923193
  H     -10.725305     -3.637265      3.167277
  H      -9.343020     -2.949306      4.947464
  H      -8.947180     -1.727701      3.750443
  H      -6.860006     -2.542608      4.669777
  H      -6.981380     -3.089311      2.999782
  H      -2.654560      3.632441      5.787329
  H      -1.051852      3.005532      5.341557
  H      -1.425671      3.367008      7.040328
  H      -3.178087      1.511738      7.018371
  H      -2.755286      1.151550      5.339933
  H      -0.890261      0.886616      7.764148
  H      -0.379716      0.624757      6.077467
  H      -2.638166     -2.852097      6.457813
  H       0.004269     -4.097663      5.972574
  H      -1.040211     -3.918331      4.567881
  H      -2.795955     -4.843700      7.728661
  H      -2.469313     -6.571896      7.614654
  H      -0.580422     -4.341676      8.499782
  H      -1.052877     -5.805365      9.356990
  H       1.003350     -6.629955      8.633402
  H       1.162920     -5.402919      7.384481
  H      -0.573284     -7.923036      7.176007
  H       0.982043     -7.686442      6.383499
  H      -1.044028     -7.270623      4.912298
  H       0.142582     -5.986695      4.913196
  N      -4.442519     -3.069596      5.005961
  N      -4.667204     -2.127737      5.734040
  H      -5.510131     -2.236700      6.395922
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.896864509706
  N      -3.138334     -3.660952      2.417531
  C      -2.780429     -4.570751      1.311657
  C      -2.569543     -5.980862      1.830222
  N      -3.686351     -6.369879      2.722994
  C      -4.950618     -6.602279      1.997750
  C      -6.097053     -6.452908      2.969476
  N      -5.929636     -5.220911      3.761542
  Mo     -4.064385     -4.515152      3.947641
  N      -2.938726     -5.612649      5.184537
  C      -3.453763     -6.993116      5.102561
  C      -3.342569     -7.488173      3.652304
  H      -4.506694     -7.017891      5.423641
  H      -2.903892     -7.668923      5.774331
  H      -4.009904     -8.345215      3.480942
  H      -2.319041     -7.815276      3.430114
  H      -7.024662     -6.438446      2.383816
  H      -6.159606     -7.337243      3.633278
  H      -5.039597     -5.837129      1.214213
  H      -4.955002     -7.594535      1.514906
  H      -1.833363     -4.263797      0.846594
  H      -3.541557     -4.545277      0.510534
  H      -1.654510     -6.003553      2.437637
  H      -2.456314     -6.697247      0.997691
  C      -2.403968      3.650455      1.069091
  C      -3.122769      3.050031     -0.139169
  C      -4.599686      2.777566      0.102821
  O      -4.780437      1.815503      1.176059
  C      -4.729200      0.502631      0.807548
  O      -4.723025      0.089165     -0.345111
  N      -4.701277     -0.275775      1.928795
  C      -4.519232     -1.705795      1.903150
  C      -3.050563     -2.185496      2.116716
  C      -2.223638     -1.868642      0.853025
  C      -0.718327     -1.884374      1.126498
  C      -0.327630     -0.720764      2.064946
  C      -1.526075     -0.257686      2.908118
  C      -2.395172     -1.448012      3.318775
  C     -10.105794     -0.163824     10.592541
  C     -10.096587     -1.435312      9.744056
  C      -8.785078     -1.582183      9.001602
  O      -8.848721     -2.817822      8.228729
  C      -7.763681     -3.106014      7.484937
  O      -6.759105     -2.379937      7.442646
  N      -7.933020     -4.272639      6.816823
  C      -6.938391     -4.869513      5.950257
  C      -7.178078     -4.690707      4.420451
  C      -8.460140     -5.475455      4.047100
  C      -9.097776     -5.001891      2.738255
  C      -9.649571     -3.569604      2.891767
  C      -8.874282     -2.786538      3.965763
  C      -7.402033     -3.203859      4.016146
  C      -1.854636      2.955131      6.215520
  C      -2.358407      1.522497      6.383551
  C      -1.242153      0.591674      6.822875
  O      -1.757217     -0.762226      6.876850
  C      -0.960089     -1.740960      6.365530
  O       0.188020     -1.587704      5.967054
  N      -1.630041     -2.934705      6.370650
  C      -1.049786     -4.058997      5.666498
  C      -1.677637     -5.435165      5.949834
  C      -2.002184     -5.600824      7.453178
  C      -0.762501     -5.436049      8.348116
  C       0.489308     -6.146710      7.781291
  C       0.110120     -7.160049      6.702354
  C      -0.600218     -6.490246      5.518126
  H      -2.856353      4.611104      1.358374
  H      -1.343124      3.831897      0.847276
  H      -2.455666      2.979663      1.939145
  H      -2.639091      2.109826     -0.449563
  H      -3.051374      3.734304     -1.000585
  H      -5.092001      2.397893     -0.802038
  H      -5.120325      3.678935      0.455224
  H      -4.646867      0.211045      2.817845
  H      -4.896707     -2.081227      0.941285
  H      -5.129914     -2.141806      2.705705
  H      -2.507580     -2.522980      0.018748
  H      -2.512313     -0.861954      0.519345
  H      -0.160975     -1.823757      0.180771
  H      -0.435411     -2.843920      1.590174
  H       0.485905     -1.038572      2.734167
  H       0.059067      0.126429      1.478547
  H      -2.126620      0.479530      2.354499
  H      -1.165685      0.256779      3.810866
  H      -1.748976     -2.171950      3.831392
  H      -3.156809     -1.141502      4.046569
  H      -9.971158      0.733527      9.970696
  H      -9.299874     -0.178074     11.341146
  H     -11.058680     -0.059741     11.127835
  H     -10.923504     -1.414791      9.016823
  H     -10.250293     -2.319551     10.382219
  H      -7.930717     -1.644368      9.692167
  H      -8.609939     -0.744159      8.310814
  H      -8.806028     -4.761573      6.988378
  H      -6.896460     -5.949708      6.164402
  H      -5.964429     -4.449484      6.220408
  H      -8.276433     -6.557998      4.057440
  H      -9.190440     -5.301576      4.853488
  H      -9.894634     -5.694547      2.431802
  H      -8.349565     -5.019294      1.929848
  H      -9.586616     -3.046926      1.925676
  H     -10.716247     -3.602573      3.159366
  H      -9.337925     -2.935035      4.952283
  H      -8.933392     -1.706695      3.765156
  H      -6.852611     -2.534851      4.686413
  H      -6.969572     -3.071885      3.012924
  H      -2.671434      3.627571      5.920499
  H      -1.074543      3.011435      5.441501
  H      -1.424611      3.342538      7.151285
  H      -3.175864      1.486091      7.120921
  H      -2.773074      1.152768      5.431943
  H      -0.877353      0.854553      7.828446
  H      -0.388282      0.619046      6.131366
  H      -2.635236     -2.869895      6.494553
  H       0.005979     -4.096697      5.959295
  H      -1.054720     -3.910186      4.568103
  H      -2.776410     -4.874377      7.737544
  H      -2.440432     -6.599036      7.604159
  H      -0.556490     -4.366101      8.491870
  H      -1.011217     -5.840851      9.340626
  H       1.043321     -6.644881      8.589278
  H       1.181560     -5.407119      7.348243
  H      -0.542450     -7.935034      7.138330
  H       1.003359     -7.684945      6.331915
  H      -1.042321     -7.268704      4.886668
  H       0.139797     -5.980117      4.881200
  N      -4.437618     -3.073620      5.025074
  N      -4.659858     -2.139166      5.763381
  H      -5.505405     -2.253378      6.422298
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.896962644967
  N      -3.134566     -3.651148      2.433223
  C      -2.778656     -4.555988      1.321448
  C      -2.571753     -5.969489      1.832342
  N      -3.689947     -6.361249      2.722379
  C      -4.954132     -6.586881      1.994178
  C      -6.100963     -6.440088      2.965840
  N      -5.930244     -5.212603      3.764075
  Mo     -4.063282     -4.513087      3.956471
  N      -2.936147     -5.617848      5.185280
  C      -3.452607     -6.997201      5.098350
  C      -3.348213     -7.485668      3.645302
  H      -4.503632     -7.021143      5.425588
  H      -2.899744     -7.676866      5.764025
  H      -4.018228     -8.339750      3.470430
  H      -2.326113     -7.815217      3.419679
  H      -7.028422     -6.420650      2.380084
  H      -6.165112     -7.327550      3.625272
  H      -5.039263     -5.816537      1.215173
  H      -4.960160     -7.576549      1.506035
  H      -1.829726     -4.248517      0.860272
  H      -3.537543     -4.523464      0.518649
  H      -1.657605     -5.997650      2.440906
  H      -2.458742     -6.681556      0.996163
  C      -2.405389      3.620103      0.931392
  C      -3.146533      2.999602     -0.252259
  C      -4.621559      2.741693      0.017389
  O      -4.793933      1.800871      1.111105
  C      -4.739223      0.481849      0.769742
  O      -4.735836      0.043765     -0.373985
  N      -4.706884     -0.274104      1.906473
  C      -4.522013     -1.704836      1.905603
  C      -3.053141     -2.175628      2.134545
  C      -2.212081     -1.852676      0.881882
  C      -0.710302     -1.866581      1.173520
  C      -0.332125     -0.706193      2.122551
  C      -1.545053     -0.241384      2.943514
  C      -2.416966     -1.432629      3.344688
  C     -10.109260     -0.151228     10.581737
  C     -10.099347     -1.426458      9.739142
  C      -8.784906     -1.580062      9.003302
  O      -8.850779     -2.816404      8.232039
  C      -7.763497     -3.110717      7.494346
  O      -6.753014     -2.391961      7.461615
  N      -7.938078     -4.272073      6.818770
  C      -6.943329     -4.869822      5.952561
  C      -7.177689     -4.680893      4.423304
  C      -8.462452     -5.458462      4.041643
  C      -9.094055     -4.975650      2.733233
  C      -9.638607     -3.540775      2.890784
  C      -8.864944     -2.767711      3.972784
  C      -7.394524     -3.191173      4.026127
  C      -1.867397      2.945808      6.328321
  C      -2.366039      1.509386      6.478831
  C      -1.241859      0.574156      6.886960
  O      -1.753931     -0.781618      6.928338
  C      -0.964321     -1.749909      6.386772
  O       0.176785     -1.587830      5.971378
  N      -1.629964     -2.945790      6.386328
  C      -1.052401     -4.059502      5.663797
  C      -1.670354     -5.441550      5.941366
  C      -1.979533     -5.622779      7.446431
  C      -0.731716     -5.458476      8.330928
  C       0.518817     -6.155843      7.744710
  C       0.133746     -7.163171      6.662120
  C      -0.593194     -6.488512      5.490399
  H      -2.845298      4.590036      1.208695
  H      -1.346961      3.788830      0.688585
  H      -2.447503      2.967986      1.815792
  H      -2.674046      2.048984     -0.547278
  H      -3.082166      3.663173     -1.130020
  H      -5.129437      2.349645     -0.873651
  H      -5.132094      3.652148      0.360787
  H      -4.651171      0.228276      2.786701
  H      -4.894525     -2.095102      0.948191
  H      -5.134726     -2.130252      2.712259
  H      -2.485693     -2.502712      0.040834
  H      -2.498092     -0.844553      0.550451
  H      -0.142257     -1.800605      0.234620
  H      -0.432690     -2.827810      1.636446
  H       0.465956     -1.028879      2.807409
  H       0.070121      0.140381      1.545855
  H      -2.136684      0.492026      2.376165
  H      -1.200145      0.275529      3.851202
  H      -1.777378     -2.153593      3.869546
  H      -3.187813     -1.124600      4.061463
  H      -9.969121      0.742772      9.956607
  H      -9.307209     -0.163983     11.334484
  H     -11.064639     -0.042201     11.111574
  H     -10.922918     -1.406939      9.007936
  H     -10.258476     -2.307392     10.380328
  H      -7.933779     -1.643999      9.697466
  H      -8.603846     -0.744392      8.311294
  H      -8.814864     -4.756347      6.984373
  H      -6.907515     -5.951488      6.160299
  H      -5.968477     -4.456217      6.229114
  H      -8.283370     -6.541740      4.046967
  H      -9.194503     -5.285348      4.846443
  H      -9.893788     -5.663034      2.422358
  H      -8.344146     -4.993849      1.926433
  H      -9.566248     -3.013401      1.927949
  H     -10.707081     -3.568418      3.151410
  H      -9.332566     -2.920909      4.956596
  H      -8.919445     -1.686359      3.778990
  H      -6.845071     -2.527565      4.702031
  H      -6.957814     -3.055630      3.025375
  H      -2.689864      3.621968      6.058649
  H      -1.100275      3.018028      5.543002
  H      -1.422903      3.316974      7.263881
  H      -3.172827      1.459275      7.227053
  H      -2.793527      1.154350      5.527184
  H      -0.862264      0.822068      7.890770
  H      -0.398876      0.613868      6.182751
  H      -2.632852     -2.887344      6.530706
  H       0.006763     -4.093054      5.943685
  H      -1.071183     -3.900990      4.567008
  H      -2.755846     -4.904695      7.745658
  H      -2.409527     -6.625297      7.592813
  H      -0.531564     -4.388191      8.481558
  H      -0.967130     -5.873798      9.322482
  H       1.085228     -6.656266      8.542649
  H       1.200836     -5.408243      7.309379
  H      -0.509916     -7.944640      7.099275
  H       1.025700     -7.680637      6.278409
  H      -1.040047     -7.265395      4.860159
  H       0.136820     -5.971470      4.847652
  N      -4.432952     -3.078121      5.043494
  N      -4.652695     -2.150948      5.791747
  H      -5.500797     -2.270691      6.447768
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.897044056391
  N      -3.129272     -3.640399      2.450363
  C      -2.774595     -4.540370      1.332797
  C      -2.573117     -5.957496      1.836348
  N      -3.693888     -6.351417      2.722487
  C      -4.957044     -6.569737      1.989319
  C      -6.105194     -6.425387      2.959762
  N      -5.930928     -5.203293      3.765305
  Mo     -4.062358     -4.509922      3.965213
  N      -2.933922     -5.622462      5.185554
  C      -3.451390     -7.000566      5.094893
  C      -3.355865     -7.482701      3.638907
  H      -4.499785     -7.023382      5.430483
  H      -2.894093     -7.683401      5.753832
  H      -4.029867     -8.332566      3.460095
  H      -2.335747     -7.816626      3.410078
  H      -7.032028     -6.400259      2.373280
  H      -6.171418     -7.316277      3.614293
  H      -5.036595     -5.793627      1.215341
  H      -4.964270     -7.556599      1.495608
  H      -1.822340     -4.232637      0.878372
  H      -3.528876     -4.499811      0.526332
  H      -1.660585     -5.991552      2.447051
  H      -2.459562     -6.665481      0.996862
  C      -2.408325      3.576003      0.800404
  C      -3.173202      2.949021     -0.363405
  C      -4.645998      2.705740     -0.067879
  O      -4.812116      1.784086      1.043686
  C      -4.750883      0.460031      0.727740
  O      -4.746098     -0.001249     -0.406982
  N      -4.714458     -0.274478      1.878633
  C      -4.524792     -1.705352      1.902770
  C      -3.056382     -2.164953      2.152091
  C      -2.198076     -1.836743      0.912474
  C      -0.700980     -1.851625      1.225946
  C      -0.335623     -0.693119      2.183675
  C      -1.564024     -0.224456      2.979135
  C      -2.443036     -1.413743      3.370373
  C     -10.111685     -0.137840     10.569134
  C     -10.101284     -1.417945      9.734192
  C      -8.784157     -1.579331      9.004828
  O      -8.852848     -2.816856      8.235951
  C      -7.763312     -3.117981      7.504991
  O      -6.745379     -2.408895      7.485675
  N      -7.943613     -4.272696      6.819965
  C      -6.948136     -4.870519      5.954104
  C      -7.177462     -4.670623      4.425726
  C      -8.465128     -5.441235      4.035991
  C      -9.092219     -4.947688      2.729443
  C      -9.630247     -3.510907      2.893602
  C      -8.856209     -2.748174      3.982320
  C      -7.387700     -3.178399      4.035847
  C      -1.877645      2.935727      6.442028
  C      -2.369693      1.494450      6.566768
  C      -1.239526      0.556825      6.952184
  O      -1.748863     -0.800759      6.979155
  C      -0.967429     -1.758259      6.407889
  O       0.167764     -1.589036      5.978423
  N      -1.631194     -2.954461      6.398023
  C      -1.055706     -4.057970      5.659511
  C      -1.663305     -5.445567      5.931461
  C      -1.956421     -5.642890      7.438088
  C      -0.700526     -5.478727      8.312043
  C       0.548567     -6.162146      7.706466
  C       0.157531     -7.163432      6.620344
  C      -0.585999     -6.483982      5.461425
  H      -2.833491      4.552803      1.076846
  H      -1.352680      3.732348      0.537691
  H      -2.440532      2.933363      1.691723
  H      -2.713324      1.990197     -0.651376
  H      -3.115616      3.599082     -1.251426
  H      -5.168859      2.304755     -0.946422
  H      -5.146707      3.624172      0.268161
  H      -4.656848      0.241851      2.750587
  H      -4.888033     -2.109312      0.947978
  H      -5.142681     -2.121591      2.710230
  H      -2.461268     -2.481127      0.063875
  H      -2.479711     -0.826302      0.583869
  H      -0.119207     -1.784551      0.295653
  H      -0.433051     -2.813904      1.692232
  H       0.445709     -1.019800      2.885291
  H       0.083066      0.151212      1.615611
  H      -2.143647      0.504704      2.395011
  H      -1.236633      0.295757      3.891464
  H      -1.816366     -2.131829      3.913934
  H      -3.224404     -1.098140      4.072088
  H      -9.966587      0.751984      9.939439
  H      -9.313141     -0.147767     11.325627
  H     -11.069275     -0.023430     11.093858
  H     -10.921671     -1.400366      8.999230
  H     -10.265849     -2.294690     10.379540
  H      -7.935971     -1.644307      9.702188
  H      -8.597408     -0.746885      8.310480
  H      -8.824696     -4.751678      6.978245
  H      -6.917549     -5.953728      6.154373
  H      -5.972955     -4.462679      6.237742
  H      -8.289835     -6.525032      4.034397
  H      -9.198345     -5.270590      4.840119
  H      -9.894597     -5.629982      2.414132
  H      -8.341349     -4.965011      1.923512
  H      -9.551025     -2.978020      1.934376
  H     -10.699879     -3.534150      3.149599
  H      -9.325849     -2.905909      4.964380
  H      -8.906044     -1.665328      3.795651
  H      -6.836387     -2.519820      4.715593
  H      -6.948854     -3.039777      3.036638
  H      -2.704087      3.613650      6.189182
  H      -1.115213      3.027527      5.654472
  H      -1.430208      3.289887      7.382760
  H      -3.172861      1.427332      7.317430
  H      -2.799830      1.155365      5.610181
  H      -0.851269      0.790489      7.956017
  H      -0.403622      0.608667      6.240309
  H      -2.631285     -2.901685      6.562150
  H       0.006448     -4.086838      5.927636
  H      -1.087091     -3.890806      4.564380
  H      -2.735369     -4.934533      7.753079
  H      -2.377109     -6.650180      7.579080
  H      -0.506800     -4.408042      8.469402
  H      -0.922257     -5.904582      9.302363
  H       1.127808     -6.664123      8.494156
  H       1.219668     -5.406296      7.268473
  H      -0.477744     -7.951021      7.058428
  H       1.047821     -7.673813      6.223576
  H      -1.037708     -7.259884      4.833115
  H       0.133668     -5.960086      4.812752
  N      -4.428907     -3.082022      5.062161
  N      -4.646646     -2.162257      5.820470
  H      -5.496166     -2.289801      6.474677
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.897097664415
  N      -3.127349     -3.637705      2.452405
  C      -2.773267     -4.538071      1.335363
  C      -2.575176     -5.955834      1.838795
  N      -3.697939     -6.348365      2.723077
  C      -4.959586     -6.565917      1.986908
  C      -6.109032     -6.420518      2.955526
  N      -5.934719     -5.199226      3.762339
  Mo     -4.065813     -4.506382      3.964273
  N      -2.938408     -5.619868      5.184749
  C      -3.454652     -6.998474      5.095906
  C      -3.362469     -7.480626      3.639298
  H      -4.502138     -7.022269      5.434622
  H      -2.894793     -7.680305      5.753445
  H      -4.038746     -8.328622      3.460279
  H      -2.343400     -7.817358      3.410097
  H      -7.035109     -6.394430      2.368055
  H      -6.176225     -7.311695      3.609560
  H      -5.036877     -5.789573      1.213209
  H      -4.966210     -7.552683      1.493290
  H      -1.818727     -4.232166      0.884514
  H      -3.525045     -4.494254      0.526661
  H      -1.663484     -5.991103      2.450497
  H      -2.461440     -6.664251      0.999665
  C      -2.404788      3.563960      0.793440
  C      -3.158165      2.943610     -0.381328
  C      -4.633068      2.696575     -0.101300
  O      -4.811250      1.778130      1.011089
  C      -4.739475      0.452943      0.699349
  O      -4.718711     -0.010494     -0.434087
  N      -4.716596     -0.279328      1.851857
  C      -4.522575     -1.708639      1.881333
  C      -3.057071     -2.162674      2.149895
  C      -2.184733     -1.837374      0.919296
  C      -0.691547     -1.857684      1.251154
  C      -0.333402     -0.697025      2.208480
  C      -1.570247     -0.221631      2.986711
  C      -2.460081     -1.404985      3.371612
  C     -10.098622     -0.149134     10.588068
  C     -10.091034     -1.428729      9.752027
  C      -8.776932     -1.588850      9.016788
  O      -8.848292     -2.825086      8.245489
  C      -7.760677     -3.125571      7.511410
  O      -6.739986     -2.420466      7.495815
  N      -7.944466     -4.276650      6.821173
  C      -6.950439     -4.872439      5.952328
  C      -7.181393     -4.667963      4.424834
  C      -8.469198     -5.437842      4.034570
  C      -9.098033     -4.940891      2.730236
  C      -9.636629     -3.505050      2.899127
  C      -8.860844     -2.744484      3.988303
  C      -7.392423     -3.175420      4.038088
  C      -1.888835      2.938732      6.453118
  C      -2.376148      1.495000      6.569229
  C      -1.244803      0.560293      6.959165
  O      -1.751191     -0.798505      6.987704
  C      -0.970615     -1.754715      6.413032
  O       0.164716     -1.585399      5.984001
  N      -1.636530     -2.949613      6.396832
  C      -1.061578     -4.052773      5.657453
  C      -1.666144     -5.441199      5.928303
  C      -1.955190     -5.642033      7.434952
  C      -0.698011     -5.476769      8.306324
  C       0.551096     -6.156508      7.697278
  C       0.160123     -7.156795      6.610400
  C      -0.587429     -6.477061      5.454427
  H      -2.833896      4.537823      1.074375
  H      -1.347062      3.724002      0.541612
  H      -2.443233      2.914078      1.679465
  H      -2.693812      1.987174     -0.670740
  H      -3.094006      3.598396     -1.265569
  H      -5.145037      2.292262     -0.984713
  H      -5.140340      3.614446      0.226350
  H      -4.665090      0.238012      2.723533
  H      -4.872129     -2.113838      0.921331
  H      -5.150061     -2.125863      2.681129
  H      -2.441187     -2.480572      0.067966
  H      -2.460610     -0.825881      0.588078
  H      -0.097039     -1.798756      0.328424
  H      -0.435178     -2.819110      1.726854
  H       0.438858     -1.023858      2.920466
  H       0.094254      0.143808      1.642052
  H      -2.141013      0.505422      2.390359
  H      -1.254102      0.303264      3.899993
  H      -1.847963     -2.121799      3.932150
  H      -3.251178     -1.078738      4.058850
  H      -9.957129      0.741424      9.958123
  H      -9.296606     -0.158936     11.340960
  H     -11.053788     -0.035848     11.117487
  H     -10.914415     -1.410994      9.020636
  H     -10.252581     -2.306142     10.397447
  H      -7.925631     -1.654450      9.710284
  H      -8.593569     -0.755260      8.322669
  H      -8.826327     -4.754465      6.978309
  H      -6.919496     -5.956242      6.148974
  H      -5.975066     -4.465166      6.236168
  H      -8.292948     -6.521530      4.029310
  H      -9.201711     -5.270223      4.840169
  H      -9.900422     -5.622759      2.414076
  H      -8.347964     -4.955677      1.923467
  H      -9.559432     -2.969742      1.940995
  H     -10.705893     -3.529531      3.156943
  H      -9.328681     -2.903997      4.971162
  H      -8.910569     -1.661250      3.804036
  H      -6.838785     -2.517576      4.716453
  H      -6.956399     -3.035682      3.037780
  H      -2.715709      3.614005      6.194594
  H      -1.120210      3.036490      5.672029
  H      -1.451408      3.291474      7.399065
  H      -3.184205      1.422458      7.313971
  H      -2.797930      1.157597      5.608241
  H      -0.859312      0.795452      7.963687
  H      -0.407880      0.612265      6.248632
  H      -2.636353     -2.897065      6.563161
  H       0.001553     -4.081387      5.923283
  H      -1.095525     -3.884060      4.562577
  H      -2.735732     -4.936845      7.753746
  H      -2.372423     -6.650926      7.574209
  H      -0.506220     -4.406091      8.464623
  H      -0.917063     -5.904365      9.296133
  H       1.133463     -6.658030      8.482930
  H       1.219171     -5.398158      7.258575
  H      -0.473610     -7.946138      7.048204
  H       1.050428     -7.665318      6.211257
  H      -1.039614     -7.253635      4.827263
  H       0.129339     -5.951034      4.804213
  N      -4.432869     -3.078402      5.061054
  N      -4.650687     -2.158592      5.819142
  H      -5.497010     -2.288344      6.476685
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.897152275958
  N      -3.122121     -3.628255      2.465054
  C      -2.767023     -4.527788      1.347857
  C      -2.578918     -5.948027      1.848195
  N      -3.707242     -6.338011      2.726639
  C      -4.966432     -6.548327      1.983668
  C      -6.118889     -6.402343      2.948937
  N      -5.940921     -5.187088      3.763781
  Mo     -4.070768     -4.497934      3.969823
  N      -2.944816     -5.617055      5.185970
  C      -3.459453     -6.996088      5.098215
  C      -3.378863     -7.475269      3.639211
  H      -4.503950     -7.021972      5.446046
  H      -2.892803     -7.678306      5.749298
  H      -4.063364     -8.316518      3.460266
  H      -2.363863     -7.821087      3.405430
  H      -7.043204     -6.368291      2.358992
  H      -6.191781     -7.296859      3.597812
  H      -5.037276     -5.768135      1.213282
  H      -4.974181     -7.532929      1.486022
  H      -1.806548     -4.225860      0.906719
  H      -3.511878     -4.475397      0.533255
  H      -1.669746     -5.989000      2.463144
  H      -2.464979     -6.655375      1.008200
  C      -2.395295      3.525666      0.730566
  C      -3.124099      2.899847     -0.456719
  C      -4.604459      2.654262     -0.207701
  O      -4.810902      1.753644      0.914198
  C      -4.722246      0.423689      0.624686
  O      -4.672086     -0.056066     -0.500776
  N      -4.723828     -0.291236      1.787966
  C      -4.520733     -1.718018      1.842707
  C      -3.060259     -2.154310      2.155245
  C      -2.154662     -1.830546      0.948571
  C      -0.672224     -1.857822      1.325241
  C      -0.337289     -0.695845      2.289157
  C      -1.596669     -0.207969      3.021729
  C      -2.508703     -1.380539      3.387654
  C     -10.081102     -0.165403     10.626258
  C     -10.076068     -1.443067      9.787138
  C      -8.766067     -1.598694      9.043725
  O      -8.840607     -2.831619      8.266656
  C      -7.754906     -3.132486      7.529608
  O      -6.729565     -2.433695      7.518188
  N      -7.946996     -4.275516      6.828033
  C      -6.956066     -4.869014      5.954280
  C      -7.186440     -4.654270      4.428082
  C      -8.476369     -5.417552      4.032393
  C      -9.102686     -4.910706      2.730764
  C      -9.636786     -3.474342      2.907973
  C      -8.858006     -2.722059      4.001007
  C      -7.391497     -3.159826      4.047867
  C      -1.939514      2.931131      6.508439
  C      -2.409544      1.480022      6.603854
  C      -1.271296      0.556437      7.000992
  O      -1.763019     -0.808002      7.027379
  C      -0.986577     -1.751009      6.426120
  O       0.141061     -1.569436      5.982102
  N      -1.645131     -2.949618      6.404024
  C      -1.072011     -4.043707      5.649606
  C      -1.664503     -5.437303      5.915959
  C      -1.932308     -5.653644      7.424001
  C      -0.665074     -5.488673      8.280437
  C       0.579965     -6.154764      7.649056
  C       0.181036     -7.148142      6.558906
  C      -0.586906     -6.463948      5.419057
  H      -2.830883      4.499491      1.001322
  H      -1.332908      3.686476      0.499791
  H      -2.449796      2.877511      1.617292
  H      -2.652911      1.942302     -0.731258
  H      -3.042248      3.549244     -1.343533
  H      -5.094658      2.236014     -1.096968
  H      -5.121103      3.576208      0.092844
  H      -4.683144      0.238402      2.652903
  H      -4.841989     -2.137207      0.878439
  H      -5.166000     -2.130549      2.631522
  H      -2.389865     -2.471094      0.089369
  H      -2.419085     -0.817854      0.611858
  H      -0.048491     -1.807695      0.421544
  H      -0.438107     -2.819014      1.813597
  H       0.408857     -1.024528      3.027769
  H       0.113896      0.139628      1.733215
  H      -2.144041      0.513835      2.396919
  H      -1.310629      0.326602      3.938988
  H      -1.931117     -2.091075      3.990249
  H      -3.325670     -1.033511      4.034836
  H      -9.946185      0.726985      9.997266
  H      -9.273897     -0.174936     11.373588
  H     -11.032787     -0.055726     11.162667
  H     -10.903716     -1.425196      9.060760
  H     -10.232285     -2.322315     10.431458
  H      -7.910507     -1.666186      9.731661
  H      -8.588217     -0.761793      8.351992
  H      -8.831564     -4.749518      6.981490
  H      -6.927695     -5.954214      6.143306
  H      -5.979783     -4.465683      6.240626
  H      -8.302704     -6.501647      4.019777
  H      -9.209187     -5.253602      4.838544
  H      -9.907071     -5.588090      2.410097
  H      -8.351850     -4.923435      1.924644
  H      -9.558234     -2.934040      1.952712
  H     -10.706105     -3.496901      3.165928
  H      -9.326129     -2.884328      4.983371
  H      -8.902921     -1.637728      3.822253
  H      -6.832963     -2.506308      4.726269
  H      -6.956896     -3.018743      3.046980
  H      -2.770249      3.597422      6.238956
  H      -1.158172      3.046308      5.742354
  H      -1.525129      3.281316      7.465610
  H      -3.226923      1.390448      7.336191
  H      -2.812658      1.146289      5.633544
  H      -0.894730      0.793853      8.008335
  H      -0.431146      0.616522      6.294921
  H      -2.642018     -2.908315      6.591390
  H      -0.005207     -4.068617      5.901350
  H      -1.121157     -3.865171      4.556684
  H      -2.713976     -4.957875      7.760699
  H      -2.340138     -6.667003      7.558509
  H      -0.477595     -4.418393      8.445953
  H      -0.869133     -5.926747      9.268706
  H       1.176867     -6.658302      8.422404
  H       1.236242     -5.387770      7.207266
  H      -0.442992     -7.944718      6.997945
  H       1.068672     -7.648472      6.143902
  H      -1.045516     -7.239509      4.795023
  H       0.116472     -5.929722      4.760949
  N      -4.437019     -3.073171      5.071351
  N      -4.654937     -2.157598      5.833737
  H      -5.498372     -2.293151      6.493093
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.897183930419
  N      -3.118475     -3.629349      2.464097
  C      -2.759987     -4.533702      1.352263
  C      -2.581189     -5.953241      1.857253
  N      -3.715669     -6.336084      2.731182
  C      -4.971975     -6.542713      1.982179
  C      -6.127682     -6.392068      2.942910
  N      -5.947942     -5.178074      3.759192
  Mo     -4.076410     -4.491649      3.966878
  N      -2.952606     -5.609466      5.186124
  C      -3.466705     -6.989243      5.105078
  C      -3.395061     -7.473049      3.646646
  H      -4.508841     -7.014939      5.459883
  H      -2.895252     -7.669209      5.754176
  H      -4.086931     -8.308966      3.471568
  H      -2.383675     -7.828293      3.411234
  H      -7.049978     -6.354216      2.350031
  H      -6.205536     -7.286683      3.591044
  H      -5.036269     -5.762421      1.211389
  H      -4.980575     -7.527646      1.485323
  H      -1.794271     -4.237255      0.918571
  H      -3.498066     -4.478752      0.531649
  H      -1.675043     -5.995878      2.476470
  H      -2.466207     -6.664098      1.020415
  C      -2.390667      3.501142      0.705285
  C      -3.106873      2.886971     -0.495633
  C      -4.589101      2.636239     -0.265651
  O      -4.812185      1.734725      0.852368
  C      -4.702920      0.405382      0.564395
  O      -4.618081     -0.071528     -0.560035
  N      -4.734413     -0.312122      1.725727
  C      -4.516347     -1.736555      1.780068
  C      -3.062075     -2.157967      2.141145
  C      -2.124960     -1.842240      0.956315
  C      -0.653709     -1.875344      1.373965
  C      -0.338995     -0.709237      2.339212
  C      -1.615677     -0.208153      3.032122
  C      -2.553870     -1.365424      3.379872
  C     -10.058835     -0.182026     10.660314
  C     -10.058521     -1.456306      9.815963
  C      -8.754124     -1.606775      9.061880
  O      -8.832483     -2.836670      8.280368
  C      -7.750781     -3.132718      7.535920
  O      -6.725182     -2.434723      7.524522
  N      -7.945346     -4.272971      6.830315
  C      -6.956971     -4.862802      5.951370
  C      -7.192627     -4.645815      4.426302
  C      -8.482885     -5.410012      4.033777
  C      -9.114374     -4.901824      2.735305
  C      -9.649540     -3.466532      2.917177
  C      -8.866777     -2.714897      4.008002
  C      -7.399841     -3.151983      4.047199
  C      -1.950906      2.940959      6.585600
  C      -2.415606      1.485555      6.626148
  C      -1.286379      0.557219      7.037108
  O      -1.780009     -0.806782      7.043156
  C      -0.995209     -1.745716      6.446777
  O       0.139249     -1.561848      6.021932
  N      -1.657096     -2.941764      6.401300
  C      -1.081479     -4.031215      5.642811
  C      -1.666628     -5.427686      5.907418
  C      -1.920340     -5.650632      7.416484
  C      -0.646389     -5.482600      8.262055
  C       0.595560     -6.141976      7.617815
  C       0.191015     -7.133505      6.528179
  C      -0.589304     -6.448358      5.397358
  H      -2.834333      4.467723      0.988447
  H      -1.327838      3.672495      0.484440
  H      -2.446104      2.839215      1.581781
  H      -2.630044      1.934071     -0.776384
  H      -3.018973      3.545736     -1.375019
  H      -5.065869      2.218089     -1.162290
  H      -5.112471      3.556569      0.028299
  H      -4.703898      0.214777      2.592913
  H      -4.797228     -2.151533      0.801556
  H      -5.185094     -2.163930      2.541502
  H      -2.340293     -2.484617      0.093294
  H      -2.377791     -0.829683      0.610395
  H      -0.003616     -1.835756      0.488504
  H      -0.439773     -2.835110      1.874528
  H       0.388139     -1.034382      3.097721
  H       0.127769      0.120651      1.787637
  H      -2.137165      0.510997      2.382450
  H      -1.356184      0.333962      3.952736
  H      -2.020202     -2.068146      4.029764
  H      -3.394725     -0.989812      3.980271
  H      -9.931741      0.713170     10.033655
  H      -9.244785     -0.192865     11.400119
  H     -11.005701     -0.076698     11.206024
  H     -10.891793     -1.436903      9.096185
  H     -10.208436     -2.338353     10.458025
  H      -7.893170     -1.675727      9.742890
  H      -8.582797     -0.767055      8.371729
  H      -8.830231     -4.746590      6.983262
  H      -6.925832     -5.948460      6.137216
  H      -5.980455     -4.458056      6.235373
  H      -8.307421     -6.493763      4.018327
  H      -9.213339     -5.249062      4.842749
  H      -9.919339     -5.579461      2.416620
  H      -8.366402     -4.912912      1.926472
  H      -9.575899     -2.924616      1.962420
  H     -10.717707     -3.490943      3.179719
  H      -9.330157     -2.878882      4.992375
  H      -8.913050     -1.630346      3.831178
  H      -6.836884     -2.497454      4.720780
  H      -6.971690     -3.011695      3.043260
  H      -2.774447      3.609337      6.299572
  H      -1.140917      3.080643      5.854073
  H      -1.577261      3.268395      7.567233
  H      -3.256078      1.372792      7.328434
  H      -2.784135      1.176260      5.634402
  H      -0.929375      0.785150      8.053704
  H      -0.433090      0.621540      6.347114
  H      -2.654578     -2.900851      6.583625
  H      -0.013672     -4.052137      5.890994
  H      -1.135558     -3.848912      4.550720
  H      -2.702733     -4.960550      7.763241
  H      -2.321305     -6.666741      7.550823
  H      -0.461151     -4.412168      8.429099
  H      -0.840715     -5.924375      9.250654
  H       1.202151     -6.644400      8.384269
  H       1.243993     -5.370860      7.171600
  H      -0.427567     -7.933104      6.969564
  H       1.076440     -7.630328      6.104402
  H      -1.051310     -7.223770      4.775695
  H       0.105706     -5.908942      4.734551
  N      -4.443359     -3.060068      5.060470
  N      -4.662951     -2.140376      5.817194
  H      -5.498397     -2.278323      6.485581
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.897232930249
  N      -3.120261     -3.624613      2.467972
  C      -2.762512     -4.527683      1.354274
  C      -2.583657     -5.947904      1.857126
  N      -3.717760     -6.332099      2.730772
  C      -4.974357     -6.536369      1.981829
  C      -6.129615     -6.388149      2.943271
  N      -5.949115     -5.175889      3.761844
  Mo     -4.077805     -4.489728      3.969870
  N      -2.953362     -5.609237      5.186920
  C      -3.466664     -6.988893      5.103416
  C      -3.397513     -7.470786      3.644157
  H      -4.508179     -7.015529      5.459836
  H      -2.893805     -7.670032      5.750269
  H      -4.091232     -8.305180      3.469286
  H      -2.387223     -7.827726      3.406462
  H      -7.052075     -6.348724      2.350737
  H      -6.207744     -7.284163      3.589385
  H      -5.038524     -5.753834      1.213174
  H      -4.983620     -7.519974      1.482185
  H      -1.797075     -4.231081      0.919897
  H      -3.501045     -4.471768      0.534250
  H      -1.677369     -5.991891      2.476170
  H      -2.468924     -6.657083      1.018854
  C      -2.383901      3.499496      0.687434
  C      -3.080133      2.864719     -0.514584
  C      -4.566272      2.618792     -0.304562
  O      -4.805760      1.727271      0.818234
  C      -4.700178      0.395162      0.542832
  O      -4.612267     -0.093131     -0.576537
  N      -4.739072     -0.310876      1.711173
  C      -4.522284     -1.735946      1.781450
  C      -3.066862     -2.153191      2.145095
  C      -2.128897     -1.835398      0.961637
  C      -0.658172     -1.868440      1.379848
  C      -0.344951     -0.706659      2.351279
  C      -1.623600     -0.202037      3.037303
  C      -2.564224     -1.357122      3.384734
  C     -10.059577     -0.189672     10.669604
  C     -10.057287     -1.464783      9.826623
  C      -8.755504     -1.610622      9.067196
  O      -8.834169     -2.839705      8.284876
  C      -7.752318     -3.135484      7.540579
  O      -6.727361     -2.436502      7.528342
  N      -7.947997     -4.274101      6.832716
  C      -6.959559     -4.864037      5.953933
  C      -7.193548     -4.644031      4.429092
  C      -8.484344     -5.406272      4.033733
  C      -9.114593     -4.894779      2.735784
  C      -9.647722     -3.458797      2.919643
  C      -8.866010     -2.711028      4.013614
  C      -7.399245     -3.148806      4.053495
  C      -1.956319      2.936794      6.596578
  C      -2.422050      1.481860      6.641112
  C      -1.293571      0.553850      7.055116
  O      -1.785706     -0.810921      7.059798
  C      -1.002684     -1.746618      6.455461
  O       0.129421     -1.559644      6.025488
  N      -1.660979     -2.944674      6.411741
  C      -1.086364     -4.028168      5.643669
  C      -1.666200     -5.427731      5.905352
  C      -1.913974     -5.656794      7.414706
  C      -0.637184     -5.485782      8.255964
  C       0.605332     -6.137533      7.604537
  C       0.200511     -7.127772      6.513772
  C      -0.588553     -6.443871      5.387787
  H      -2.831691      4.471436      0.944489
  H      -1.317278      3.666043      0.481529
  H      -2.455145      2.854473      1.575144
  H      -2.599514      1.907068     -0.771347
  H      -2.976994      3.509191     -1.402846
  H      -5.030609      2.192883     -1.204063
  H      -5.091849      3.542814     -0.026850
  H      -4.709282      0.225560      2.572441
  H      -4.805625     -2.163776      0.809638
  H      -5.189063     -2.153158      2.550121
  H      -2.343017     -2.476835      0.097564
  H      -2.381805     -0.822809      0.616322
  H      -0.007989     -1.822738      0.494727
  H      -0.442928     -2.831021      1.873851
  H       0.374891     -1.037416      3.114003
  H       0.129600      0.123101      1.806114
  H      -2.141488      0.516877      2.384978
  H      -1.366466      0.341403      3.957876
  H      -2.034000     -2.057584      4.040293
  H      -3.407690     -0.979048      3.978727
  H      -9.938620      0.705299     10.041587
  H      -9.242737     -0.196173     11.406440
  H     -11.004838     -0.087734     11.218728
  H     -10.893645     -1.449588      9.110202
  H     -10.200762     -2.346737     10.470129
  H      -7.891580     -1.677965      9.744515
  H      -8.589487     -0.769611      8.377379
  H      -8.833029     -4.747548      6.985295
  H      -6.930204     -5.950058      6.138157
  H      -5.982661     -4.461228      6.239114
  H      -8.310243     -6.490206      4.016339
  H      -9.215115     -5.246105      4.842484
  H      -9.920452     -5.570661      2.415619
  H      -8.366487     -4.905576      1.927114
  H      -9.571039     -2.914802      1.966322
  H     -10.716460     -3.481863      3.179847
  H      -9.330819     -2.877953      4.996704
  H      -8.911834     -1.625907      3.839981
  H      -6.837179     -2.496594      4.730049
  H      -6.969374     -3.005832      3.050664
  H      -2.779051      3.604651      6.307066
  H      -1.144817      3.073421      5.866259
  H      -1.584018      3.267585      7.577559
  H      -3.263179      1.371653      7.343181
  H      -2.790629      1.170241      5.649944
  H      -0.939350      0.782126      8.072531
  H      -0.438407      0.619045      6.367650
  H      -2.657640     -2.907799      6.599738
  H      -0.017249     -4.046060      5.885312
  H      -1.147789     -3.840720      4.552977
  H      -2.697758     -4.971068      7.766504
  H      -2.310138     -6.674916      7.547871
  H      -0.456185     -4.415057      8.425718
  H      -0.825414     -5.931475      9.244037
  H       1.217114     -6.639905      8.366924
  H       1.248869     -5.362348      7.158445
  H      -0.411759     -7.931641      6.955790
  H       1.086561     -7.618987      6.084711
  H      -1.051562     -7.220323      4.768149
  H       0.100551     -5.901331      4.721299
  N      -4.444297     -3.061114      5.066981
  N      -4.663744     -2.143672      5.826611
  H      -5.500896     -2.283265      6.492965
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.897270773178
  N      -3.120943     -3.624640      2.471292
  C      -2.757101     -4.530819      1.361145
  C      -2.582919     -5.950233      1.867343
  N      -3.721664     -6.331599      2.736073
  C      -4.976444     -6.531183      1.983148
  C      -6.133761     -6.383229      2.942105
  N      -5.952140     -5.173137      3.763655
  Mo     -4.081102     -4.487907      3.973118
  N      -2.955997     -5.606751      5.189882
  C      -3.469814     -6.986158      5.109383
  C      -3.407623     -7.471001      3.650661
  H      -4.509661     -7.011603      5.470438
  H      -2.894075     -7.667164      5.754017
  H      -4.108724     -8.299948      3.479806
  H      -2.401302     -7.837216      3.409990
  H      -7.054748     -6.340164      2.347474
  H      -6.215715     -7.280409      3.585950
  H      -5.036453     -5.746225      1.216533
  H      -4.986803     -7.513478      1.480705
  H      -1.789171     -4.236205      0.931043
  H      -3.490851     -4.476497      0.536895
  H      -1.679929     -5.995217      2.491226
  H      -2.465008     -6.660461      1.030399
  C      -2.383160      3.490356      0.663891
  C      -3.063868      2.841034     -0.539294
  C      -4.553094      2.598912     -0.345850
  O      -4.806430      1.710942      0.776942
  C      -4.698539      0.378199      0.508493
  O      -4.598539     -0.115636     -0.607569
  N      -4.749444     -0.322327      1.680212
  C      -4.525733     -1.747056      1.759739
  C      -3.071087     -2.155040      2.142107
  C      -2.121518     -1.837418      0.967589
  C      -0.654692     -1.867866      1.398684
  C      -0.351884     -0.712322      2.381688
  C      -1.638865     -0.200217      3.045147
  C      -2.589391     -1.348821      3.384492
  C     -10.053714     -0.194853     10.687448
  C     -10.053382     -1.467233      9.840489
  C      -8.755078     -1.608946      9.074271
  O      -8.837935     -2.833868      8.286200
  C      -7.757042     -3.129845      7.540559
  O      -6.730626     -2.432996      7.529889
  N      -7.955299     -4.266408      6.830169
  C      -6.966238     -4.858917      5.953749
  C      -7.196932     -4.639755      4.428315
  C      -8.487877     -5.401356      4.030802
  C      -9.116321     -4.889696      2.731864
  C      -9.648031     -3.452832      2.914160
  C      -8.867833     -2.706150      4.009601
  C      -7.401106     -3.144007      4.052059
  C      -1.956176      2.937531      6.651946
  C      -2.423925      1.482919      6.677973
  C      -1.298945      0.549285      7.088046
  O      -1.792252     -0.815095      7.078389
  C      -1.011186     -1.743776      6.460509
  O       0.117412     -1.550225      6.024135
  N      -1.665937     -2.943659      6.412578
  C      -1.093075     -4.020128      5.632960
  C      -1.663987     -5.423475      5.898201
  C      -1.897086     -5.655014      7.409746
  C      -0.612395     -5.479610      8.238518
  C       0.625190     -6.131300      7.576995
  C       0.211924     -7.119669      6.487558
  C      -0.588361     -6.435241      5.369556
  H      -2.834890      4.465332      0.901948
  H      -1.314224      3.654904      0.468743
  H      -2.465482      2.857597      1.559203
  H      -2.580847      1.880190     -0.778789
  H      -2.947998      3.475894     -1.432861
  H      -5.007864      2.170869     -1.249250
  H      -5.079244      3.525154     -0.077031
  H      -4.728995      0.218951      2.538734
  H      -4.796699     -2.183035      0.788734
  H      -5.197775     -2.163315      2.524170
  H      -2.325782     -2.480638      0.102421
  H      -2.372246     -0.826061      0.617914
  H       0.002276     -1.811760      0.519054
  H      -0.439142     -2.834425      1.884150
  H       0.350516     -1.051208      3.156730
  H       0.139166      0.116310      1.849529
  H      -2.143167      0.519003      2.382843
  H      -1.393895      0.345251      3.968280
  H      -2.076247     -2.043227      4.060406
  H      -3.443828     -0.961572      3.955392
  H      -9.936132      0.702118     10.061864
  H      -9.234144     -0.202574     11.421228
  H     -10.997049     -0.095715     11.240388
  H     -10.893132     -1.450915      9.127881
  H     -10.192559     -2.351383     10.481798
  H      -7.888056     -1.680092      9.747201
  H      -8.592366     -0.764202      8.388335
  H      -8.841065     -4.738598      6.982360
  H      -6.939161     -5.944913      6.138889
  H      -5.989138     -4.457977      6.240791
  H      -8.314896     -6.485407      4.014028
  H      -9.219605     -5.240290      4.838397
  H      -9.922714     -5.564794      2.411352
  H      -8.367855     -4.901750      1.923627
  H      -9.568569     -2.909013      1.961022
  H     -10.717301     -3.474520      3.172059
  H      -9.334308     -2.874028      4.991571
  H      -8.913572     -1.620879      3.836643
  H      -6.840993     -2.492351      4.730608
  H      -6.968562     -3.000636      3.050444
  H      -2.775040      3.609133      6.360120
  H      -1.136433      3.079972      5.932196
  H      -1.593777      3.258954      7.639782
  H      -3.268739      1.365866      7.374591
  H      -2.788432      1.183199      5.681598
  H      -0.949110      0.768301      8.109017
  H      -0.440324      0.619846      6.405383
  H      -2.661190     -2.912661      6.609079
  H      -0.021536     -4.030943      5.863045
  H      -1.167427     -3.830008      4.543526
  H      -2.679326     -4.972017      7.769672
  H      -2.288417     -6.674412      7.547290
  H      -0.431603     -4.408049      8.403711
  H      -0.790289     -5.922880      9.229771
  H       1.241645     -6.635861      8.334160
  H       1.266652     -5.356218      7.128113
  H      -0.394673     -7.925411      6.933401
  H       1.095146     -7.608198      6.049652
  H      -1.055045     -7.211254      4.752076
  H       0.093648     -5.889616      4.698248
  N      -4.447386     -3.058822      5.069758
  N      -4.668313     -2.142045      5.829980
  H      -5.506946     -2.282996      6.494989
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.897288704970
  N      -3.125145     -3.625786      2.467900
  C      -2.767247     -4.531715      1.355867
  C      -2.588547     -5.950770      1.861451
  N      -3.723148     -6.334126      2.734631
  C      -4.980016     -6.537121      1.986363
  C      -6.134413     -6.389684      2.948566
  N      -5.953594     -5.176437      3.765920
  Mo     -4.082557     -4.489899      3.971711
  N      -2.953083     -5.605723      5.187706
  C      -3.464402     -6.986246      5.108104
  C      -3.403908     -7.471794      3.649468
  H      -4.503728     -7.014050      5.470719
  H      -2.886203     -7.665846      5.752025
  H      -4.103736     -8.302441      3.481323
  H      -2.397528     -7.836060      3.406169
  H      -7.057295     -6.350778      2.356671
  H      -6.212107     -7.285287      3.595099
  H      -5.044196     -5.753417      1.218967
  H      -4.990300     -7.520139      1.485299
  H      -1.802406     -4.236682      0.919146
  H      -3.506346     -4.478311      0.536228
  H      -1.682924     -5.994013      2.481517
  H      -2.472809     -6.660671      1.023905
  C      -2.377621      3.491941      0.677325
  C      -3.055879      2.843571     -0.527861
  C      -4.545768      2.602462     -0.337965
  O      -4.801342      1.710998      0.781506
  C      -4.696212      0.379044      0.508679
  O      -4.592950     -0.111105     -0.608645
  N      -4.757523     -0.325438      1.677719
  C      -4.531809     -1.749577      1.754404
  C      -3.076941     -2.156213      2.138601
  C      -2.128170     -1.837897      0.964179
  C      -0.660790     -1.872302      1.392351
  C      -0.354629     -0.722944      2.381748
  C      -1.640147     -0.204461      3.042186
  C      -2.596344     -1.348609      3.380563
  C     -10.062823     -0.189276     10.679510
  C     -10.058640     -1.465676      9.838639
  C      -8.763349     -1.603155      9.066419
  O      -8.843305     -2.831489      8.283584
  C      -7.762063     -3.126613      7.538183
  O      -6.738083     -2.426652      7.525326
  N      -7.957225     -4.265788      6.831120
  C      -6.967050     -4.859118      5.956393
  C      -7.198441     -4.643322      4.430575
  C      -8.489144     -5.406175      4.035397
  C      -9.118403     -4.898155      2.735426
  C      -9.649659     -3.460514      2.913701
  C      -8.871197     -2.712021      4.008977
  C      -7.404056     -3.147976      4.052784
  C      -1.940251      2.940908      6.661023
  C      -2.412339      1.487540      6.679417
  C      -1.292818      0.549503      7.094491
  O      -1.790187     -0.813200      7.077412
  C      -1.005138     -1.743861      6.467569
  O       0.129584     -1.554151      6.045712
  N      -1.665170     -2.940598      6.409267
  C      -1.091713     -4.017084      5.630183
  C      -1.660975     -5.421380      5.895909
  C      -1.893185     -5.653057      7.407424
  C      -0.608515     -5.472452      8.234799
  C       0.630193     -6.121919      7.572961
  C       0.218650     -7.112661      6.485146
  C      -0.584464     -6.432051      5.367189
  H      -2.829978      4.466990      0.913885
  H      -1.308089      3.656297      0.484954
  H      -2.462613      2.859240      1.572475
  H      -2.573272      1.882546     -0.767410
  H      -2.937335      3.479271     -1.420488
  H      -4.999626      2.177835     -1.243445
  H      -5.070944      3.528614     -0.066570
  H      -4.738247      0.213811      2.537481
  H      -4.799986     -2.184312      0.781911
  H      -5.204253     -2.168545      2.516979
  H      -2.335091     -2.478991      0.098011
  H      -2.377608     -0.825227      0.617177
  H      -0.005781     -1.810824      0.511655
  H      -0.444657     -2.842500      1.870605
  H       0.341443     -1.070414      3.158743
  H       0.144951      0.104639      1.856013
  H      -2.140265      0.517815      2.379503
  H      -1.393531      0.340102      3.965436
  H      -2.087771     -2.043013      4.059620
  H      -3.451650     -0.957640      3.947752
  H      -9.953465      0.705415     10.049254
  H      -9.240031     -0.188609     11.409652
  H     -11.004273     -0.093087     11.236160
  H     -10.902192     -1.458042      9.130293
  H     -10.188736     -2.347741     10.484777
  H      -7.892506     -1.666887      9.735155
  H      -8.608736     -0.760182      8.376488
  H      -8.841209     -4.740423      6.985907
  H      -6.938881     -5.944591      6.144305
  H      -5.990053     -4.456587      6.241663
  H      -8.316112     -6.490278      4.021635
  H      -9.220423     -5.242827      4.842962
  H      -9.925244     -5.573976      2.417587
  H      -8.370755     -4.912836      1.926496
  H      -9.567831     -2.918739      1.959611
  H     -10.719442     -3.480907      3.169466
  H      -9.338086     -2.879941      4.990795
  H      -8.918401     -1.626943      3.835199
  H      -6.845448     -2.495269      4.731581
  H      -6.970803     -3.004945      3.051491
  H      -2.755323      3.615316      6.365449
  H      -1.114680      3.083059      5.947836
  H      -1.584043      3.258887      7.652112
  H      -3.262477      1.370780      7.369890
  H      -2.771287      1.191796      5.679628
  H      -0.949368      0.764828      8.118342
  H      -0.429500      0.619303      6.417962
  H      -2.662326     -2.904300      6.593672
  H      -0.020006     -4.025718      5.860288
  H      -1.166974     -3.827663      4.540661
  H      -2.677119     -4.971956      7.767329
  H      -2.281137     -6.673612      7.546058
  H      -0.430671     -4.400057      8.398016
  H      -0.784161     -5.914230      9.227257
  H       1.248031     -6.624630      8.330103
  H       1.269788     -5.345985      7.123239
  H      -0.385211     -7.919497      6.932693
  H       1.102809     -7.599339      6.047010
  H      -1.050411     -7.210262      4.751981
  H       0.095460     -5.886480      4.693779
  N      -4.449888     -3.059774      5.066689
  N      -4.671629     -2.142055      5.825526
  H      -5.510276     -2.281447      6.490833
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.897310547370
  N      -3.129010     -3.624798      2.467995
  C      -2.773129     -4.530988      1.355725
  C      -2.592976     -5.949849      1.861474
  N      -3.726689     -6.334366      2.735283
  C      -4.983827     -6.539422      1.987969
  C      -6.137612     -6.391949      2.950846
  N      -5.958004     -5.176789      3.766029
  Mo     -4.087203     -4.489599      3.971508
  N      -2.953799     -5.602691      5.186622
  C      -3.461994     -6.984501      5.109210
  C      -3.405325     -7.471065      3.650549
  H      -4.500083     -7.014751      5.475293
  H      -2.879820     -7.662159      5.751512
  H      -4.106386     -8.301242      3.485226
  H      -2.400160     -7.836812      3.404456
  H      -7.061081     -6.355822      2.359825
  H      -6.213070     -7.286344      3.599304
  H      -5.049399     -5.756329      1.220128
  H      -4.993441     -7.522819      1.487701
  H      -1.809066     -4.235693      0.917492
  H      -3.513419     -4.477843      0.537038
  H      -1.687000     -5.992079      2.480973
  H      -2.476805     -6.659750      1.023947
  C      -2.365833      3.478361      0.665905
  C      -3.045568      2.833440     -0.540324
  C      -4.536411      2.597386     -0.351583
  O      -4.795957      1.705819      0.766786
  C      -4.693036      0.373923      0.493783
  O      -4.580693     -0.115651     -0.622816
  N      -4.766277     -0.331268      1.661960
  C      -4.536360     -1.753959      1.740881
  C      -3.083203     -2.156127      2.136033
  C      -2.128176     -1.838249      0.966870
  C      -0.662288     -1.874534      1.399912
  C      -0.359087     -0.733447      2.400519
  C      -1.647981     -0.204961      3.045282
  C      -2.612579     -1.343490      3.378429
  C     -10.067277     -0.191593     10.681115
  C     -10.060470     -1.471473      9.845614
  C      -8.769571     -1.604014      9.065069
  O      -8.848300     -2.834232      8.284905
  C      -7.767318     -3.128816      7.538854
  O      -6.743569     -2.428533      7.526265
  N      -7.962079     -4.267636      6.831228
  C      -6.971352     -4.860674      5.956830
  C      -7.203212     -4.644865      4.431115
  C      -8.493664     -5.408100      4.036270
  C      -9.123125     -4.901297      2.735986
  C      -9.653621     -3.463026      2.912206
  C      -8.877235     -2.714601      4.008871
  C      -7.409893     -3.149360      4.054221
  C      -1.922179      2.946767      6.692869
  C      -2.399568      1.494997      6.699820
  C      -1.285098      0.550455      7.113564
  O      -1.787576     -0.810190      7.087277
  C      -1.001895     -1.741127      6.478790
  O       0.137549     -1.554587      6.068655
  N      -1.668629     -2.933564      6.406183
  C      -1.096271     -4.008508      5.624155
  C      -1.659926     -5.415045      5.891015
  C      -1.885646     -5.649181      7.402873
  C      -0.598327     -5.462852      8.224444
  C       0.639418     -6.110819      7.559191
  C       0.226528     -7.101286      6.471621
  C      -0.582336     -6.421864      5.357453
  H      -2.814658      4.455134      0.902210
  H      -1.295469      3.638519      0.474685
  H      -2.454325      2.845669      1.560880
  H      -2.566729      1.870590     -0.780175
  H      -2.923431      3.468968     -1.432574
  H      -4.991546      2.175951     -1.257896
  H      -5.058179      3.525031     -0.078640
  H      -4.752986      0.208034      2.521856
  H      -4.796163     -2.189622      0.766289
  H      -5.212765     -2.174874      2.498960
  H      -2.332326     -2.478390      0.099247
  H      -2.375150     -0.824901      0.620073
  H      -0.005544     -1.804203      0.521183
  H      -0.445994     -2.848865      1.869832
  H       0.319879     -1.093558      3.186994
  H       0.158694      0.091311      1.888397
  H      -2.137906      0.518472      2.375799
  H      -1.406737      0.340890      3.969272
  H      -2.113428     -2.035696      4.066139
  H      -3.472665     -0.947592      3.935579
  H      -9.966825      0.701092     10.046445
  H      -9.240381     -0.182901     11.406533
  H     -11.006086     -0.098543     11.242742
  H     -10.908764     -1.472139      9.142976
  H     -10.180473     -2.351727     10.496201
  H      -7.893870     -1.661609      9.727913
  H      -8.624200     -0.761635      8.372322
  H      -8.844555     -4.744319      6.988389
  H      -6.942442     -5.946031      6.145130
  H      -5.994474     -4.457583      6.241866
  H      -8.320414     -6.492195      4.023293
  H      -9.224932     -5.244104      4.843744
  H      -9.930427     -5.577262      2.419624
  H      -8.376022     -4.917449      1.926563
  H      -9.568506     -2.921876      1.958022
  H     -10.724139     -3.482008      3.165012
  H      -9.344994     -2.883757      4.990147
  H      -8.925348     -1.629444      3.835868
  H      -6.852935     -2.496763      4.734552
  H      -6.975317     -3.005182      3.053747
  H      -2.732896      3.625791      6.395954
  H      -1.091390      3.089970      5.985919
  H      -1.571235      3.257877      7.688023
  H      -3.252876      1.376962      7.386117
  H      -2.755759      1.206970      5.696818
  H      -0.944437      0.758740      8.139823
  H      -0.419379      0.620524      6.440160
  H      -2.667040     -2.892287      6.582642
  H      -0.023314     -4.012628      5.849086
  H      -1.177719     -3.819079      4.535062
  H      -2.670992     -4.971733      7.766760
  H      -2.268160     -6.671669      7.542339
  H      -0.423093     -4.389419      8.383289
  H      -0.768439     -5.901541      9.219175
  H       1.259081     -6.614210      8.314402
  H       1.277534     -5.333910      7.109009
  H      -0.373859     -7.910043      6.920537
  H       1.110403     -7.585263      6.029939
  H      -1.048413     -7.201010      4.743388
  H       0.093632     -5.873871      4.681999
  N      -4.455903     -3.059196      5.065678
  N      -4.678848     -2.141583      5.824169
  H      -5.515840     -2.282038      6.491512
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.897329907956
  N      -3.135036     -3.623532      2.468942
  C      -2.783503     -4.530143      1.355550
  C      -2.602318     -5.949089      1.860992
  N      -3.734647     -6.334806      2.736085
  C      -4.992546     -6.541936      1.990351
  C      -6.145303     -6.393467      2.954419
  N      -5.965920     -5.176073      3.766808
  Mo     -4.094949     -4.489476      3.971374
  N      -2.955233     -5.599154      5.183834
  C      -3.458776     -6.982708      5.110304
  C      -3.410341     -7.470642      3.651463
  H      -4.494324     -7.016307      5.483454
  H      -2.869631     -7.657457      5.749217
  H      -4.114322     -8.299247      3.490867
  H      -2.407674     -7.839856      3.400214
  H      -7.069764     -6.360159      2.364781
  H      -6.218341     -7.286171      3.605512
  H      -5.059456     -5.759552      1.221839
  H      -5.002057     -7.525831      1.491188
  H      -1.820144     -4.235313      0.915534
  H      -3.525200     -4.476387      0.538132
  H      -1.695562     -5.990728      2.479268
  H      -2.486307     -6.658806      1.023269
  C      -2.355260      3.466607      0.624936
  C      -3.031540      2.817698     -0.580907
  C      -4.522810      2.581549     -0.395093
  O      -4.785171      1.694126      0.725858
  C      -4.680997      0.361458      0.458774
  O      -4.558569     -0.132490     -0.654707
  N      -4.774770     -0.339829      1.628231
  C      -4.540967     -1.760747      1.718004
  C      -3.091964     -2.155814      2.134444
  C      -2.122596     -1.835633      0.978041
  C      -0.660811     -1.877967      1.423681
  C      -0.365172     -0.756067      2.449712
  C      -1.661041     -0.208528      3.062128
  C      -2.642225     -1.337067      3.380661
  C     -10.069966     -0.198155     10.692610
  C     -10.059297     -1.482362      9.863975
  C      -8.777325     -1.604260      9.067040
  O      -8.854715     -2.836288      8.289407
  C      -7.774674     -3.130127      7.541624
  O      -6.750311     -2.430450      7.530009
  N      -7.970374     -4.267383      6.831855
  C      -6.979171     -4.860807      5.957993
  C      -7.210849     -4.644234      4.432391
  C      -8.501555     -5.406406      4.036827
  C      -9.128175     -4.901525      2.734596
  C      -9.655501     -3.461290      2.905566
  C      -8.883713     -2.713615      4.005756
  C      -7.416668     -3.148289      4.056599
  C      -1.901103      2.949714      6.754298
  C      -2.383930      1.499680      6.742655
  C      -1.276399      0.547116      7.156806
  O      -1.784296     -0.811113      7.112745
  C      -0.999315     -1.738963      6.498938
  O       0.145989     -1.555413      6.104135
  N      -1.675702     -2.924351      6.402036
  C      -1.105546     -3.994680      5.612367
  C      -1.658211     -5.405185      5.880730
  C      -1.871438     -5.643811      7.393432
  C      -0.579165     -5.446861      8.204298
  C       0.657244     -6.089970      7.531545
  C       0.242300     -7.080691      6.444905
  C      -0.578800     -6.404962      5.337840
  H      -2.803779      4.444799      0.855968
  H      -1.284051      3.624867      0.436777
  H      -2.447517      2.837564      1.522099
  H      -2.552603      1.853661     -0.815622
  H      -2.905923      3.449139     -1.475436
  H      -4.975835      2.157580     -1.301320
  H      -5.045668      3.509725     -0.125728
  H      -4.771561      0.203280      2.485886
  H      -4.786730     -2.201879      0.742101
  H      -5.225309     -2.180251      2.469938
  H      -2.319995     -2.470345      0.104862
  H      -2.363323     -0.819733      0.634546
  H       0.001238     -1.789163      0.550720
  H      -0.446469     -2.861046      1.875828
  H       0.276584     -1.143336      3.254391
  H       0.189915      0.063001      1.968839
  H      -2.128783      0.517961      2.379831
  H      -1.431973      0.338117      3.988868
  H      -2.161801     -2.027340      4.083102
  H      -3.510963     -0.933334      3.919044
  H      -9.986874      0.692068     10.052088
  H      -9.234665     -0.176418     11.407994
  H     -11.003024     -0.112180     11.264840
  H     -10.916804     -1.496548      9.172698
  H     -10.160274     -2.360514     10.520584
  H      -7.892358     -1.651966      9.718042
  H      -8.649601     -0.761802      8.370912
  H      -8.850686     -4.746768      6.993009
  H      -6.950472     -5.946109      6.146413
  H      -6.002166     -4.458042      6.243244
  H      -8.329501     -6.490704      4.025892
  H      -9.233777     -5.239893      4.842886
  H      -9.936628     -5.576776      2.419645
  H      -8.380327     -4.921813      1.925923
  H      -9.562044     -2.921758      1.951243
  H     -10.727712     -3.476084      3.151164
  H      -9.354946     -2.883756      4.985266
  H      -8.931526     -1.628325      3.833550
  H      -6.862928     -2.496442      4.740353
  H      -6.977671     -3.002778      3.058311
  H      -2.705712      3.634332      6.453742
  H      -1.061501      3.095904      6.058484
  H      -1.560784      3.250871      7.756117
  H      -3.243802      1.378468      7.420247
  H      -2.732574      1.222633      5.733809
  H      -0.943811      0.743617      8.187971
  H      -0.405102      0.620186      6.491111
  H      -2.675533     -2.875757      6.568817
  H      -0.030385     -3.990558      5.826478
  H      -1.199624     -3.804278      4.524409
  H      -2.659380     -4.973436      7.764910
  H      -2.243776     -6.669912      7.534173
  H      -0.409888     -4.371427      8.356546
  H      -0.738321     -5.881465      9.202711
  H       1.282025     -6.593216      8.282586
  H       1.290661     -5.310310      7.079690
  H      -0.350406     -7.893346      6.896968
  H       1.125757     -7.558972      5.996311
  H      -1.045537     -7.186918      4.727601
  H       0.088516     -5.853053      4.657047
  N      -4.464113     -3.059721      5.066082
  N      -4.687733     -2.143416      5.825753
  H      -5.523392     -2.285312      6.494751
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.897338140941
  N      -3.138834     -3.621305      2.466136
  C      -2.784412     -4.527814      1.353873
  C      -2.601118     -5.946206      1.860304
  N      -3.733664     -6.333131      2.734619
  C      -4.990793     -6.542491      1.988296
  C      -6.144594     -6.394792      2.951451
  N      -5.967438     -5.177108      3.763811
  Mo     -4.097688     -4.487800      3.969068
  N      -2.958107     -5.596020      5.182873
  C      -3.460180     -6.980026      5.109307
  C      -3.408617     -7.468186      3.650762
  H      -4.496485     -7.014655      5.480144
  H      -2.871743     -7.653761      5.749821
  H      -4.111231     -8.297844      3.489528
  H      -2.405086     -7.835991      3.400981
  H      -7.068555     -6.362721      2.360917
  H      -6.217309     -7.287286      3.602916
  H      -5.058553     -5.761103      1.218771
  H      -4.998755     -7.526795      1.489961
  H      -1.821361     -4.231059      0.914595
  H      -3.525590     -4.476415      0.535863
  H      -1.694764     -5.985980      2.479309
  H      -2.483333     -6.656287      1.023117
  C      -2.339374      3.461503      0.634296
  C      -3.023207      2.820918     -0.571836
  C      -4.514969      2.591969     -0.381649
  O      -4.777670      1.703995      0.738610
  C      -4.684457      0.371046      0.468048
  O      -4.565597     -0.120997     -0.646653
  N      -4.772046     -0.331647      1.636938
  C      -4.542137     -1.753005      1.724767
  C      -3.092353     -2.153226      2.133029
  C      -2.128545     -1.835490      0.970984
  C      -0.663474     -1.877913      1.406326
  C      -0.360456     -0.760075      2.434733
  C      -1.651904     -0.209334      3.054037
  C      -2.631727     -1.337900      3.377172
  C     -10.066369     -0.220730     10.709436
  C     -10.058017     -1.501195      9.874897
  C      -8.777711     -1.619675      9.074829
  O      -8.856010     -2.848773      8.292501
  C      -7.776658     -3.140158      7.542782
  O      -6.752779     -2.439574      7.531036
  N      -7.972434     -4.276031      6.830826
  C      -6.981315     -4.867247      5.955423
  C      -7.213057     -4.647746      4.430223
  C      -8.502723     -5.410288      4.032706
  C      -9.128585     -4.903728      2.730788
  C      -9.657645     -3.464460      2.903914
  C      -8.887369     -2.717737      4.005909
  C      -7.419953     -3.151118      4.057744
  C      -1.888865      2.957414      6.720002
  C      -2.377035      1.509190      6.720573
  C      -1.272282      0.555588      7.139946
  O      -1.783692     -0.801483      7.101272
  C      -0.999412     -1.734068      6.493799
  O       0.148355     -1.555684      6.103955
  N      -1.679513     -2.917310      6.396860
  C      -1.108151     -3.991945      5.614093
  C      -1.663888     -5.400517      5.884915
  C      -1.885206     -5.632814      7.397406
  C      -0.596616     -5.435982      8.213966
  C       0.641652     -6.085632      7.551141
  C       0.230309     -7.078139      6.464659
  C      -0.582656     -6.403346      5.351010
  H      -2.780661      4.441965      0.869792
  H      -1.267683      3.613140      0.443984
  H      -2.433625      2.829878      1.529486
  H      -2.550409      1.854924     -0.811457
  H      -2.897063      3.454642     -1.464723
  H      -4.973035      2.171675     -1.286959
  H      -5.032458      3.522117     -0.108941
  H      -4.767051      0.210757      2.495124
  H      -4.794298     -2.192734      0.749792
  H      -5.224211     -2.170655      2.479709
  H      -2.331306     -2.471575      0.099992
  H      -2.370367     -0.819939      0.627104
  H      -0.008817     -1.785064      0.528168
  H      -0.444255     -2.861972      1.853553
  H       0.280666     -1.153564      3.237106
  H       0.198378      0.057673      1.956041
  H      -2.121889      0.519254      2.375640
  H      -1.415947      0.335470      3.980060
  H      -2.142383     -2.030527      4.071304
  H      -3.495535     -0.937953      3.926128
  H      -9.984433      0.672451     10.072683
  H      -9.229284     -0.202569     11.422907
  H     -10.998059     -0.137079     11.284247
  H     -10.916902     -1.512012      9.185430
  H     -10.157882     -2.382251     10.527803
  H      -7.891470     -1.669593      9.723944
  H      -8.651576     -0.774428      8.381646
  H      -8.851864     -4.756896      6.992490
  H      -6.952195     -5.952892      6.141803
  H      -6.004462     -4.464678      6.241541
  H      -8.329572     -6.494420      4.019834
  H      -9.235668     -5.245991      4.838610
  H      -9.935903     -5.579328      2.413696
  H      -8.379680     -4.921610      1.923010
  H      -9.564376     -2.923203      1.950510
  H     -10.729993     -3.480904      3.149001
  H      -9.359484     -2.889524      4.984770
  H      -8.935796     -1.632245      3.835174
  H      -6.868167     -2.500507      4.744161
  H      -6.979297     -3.002465      3.060583
  H      -2.691399      3.642968      6.415808
  H      -1.050334      3.094631      6.021059
  H      -1.545219      3.264829      7.718895
  H      -3.235920      1.396329      7.400551
  H      -2.728310      1.225773      5.714530
  H      -0.940038      0.755867      8.170588
  H      -0.400085      0.623414      6.474714
  H      -2.680495     -2.863779      6.555859
  H      -0.033921     -3.988908      5.832631
  H      -1.196918     -3.805681      4.525003
  H      -2.673064     -4.958579      7.762005
  H      -2.261320     -6.657282      7.539906
  H      -0.425086     -4.360408      8.361830
  H      -0.762298     -5.865044      9.213501
  H       1.259687     -6.589176      8.307666
  H       1.280949     -5.309389      7.101250
  H      -0.367120     -7.888115      6.915549
  H       1.115160     -7.559741      6.022453
  H      -1.046697     -7.185672      4.739145
  H       0.090067     -5.853988      4.673357
  N      -4.469537     -3.059295      5.064603
  N      -4.695068     -2.143482      5.824257
  H      -5.530131     -2.287170      6.493462
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.897346590436
  N      -3.139712     -3.615756      2.468149
  C      -2.784428     -4.521624      1.355429
  C      -2.602829     -5.940451      1.860951
  N      -3.736540     -6.326953      2.733970
  C      -4.992816     -6.534746      1.985709
  C      -6.147796     -6.387473      2.947587
  N      -5.970047     -5.171818      3.762502
  Mo     -4.100333     -4.482806      3.969175
  N      -2.961930     -5.592457      5.182225
  C      -3.463402     -6.976546      5.107944
  C      -3.412964     -7.463372      3.648959
  H      -4.499208     -7.011764      5.480087
  H      -2.873959     -7.650619      5.747215
  H      -4.116207     -8.292228      3.486612
  H      -2.409588     -7.831713      3.399174
  H      -7.070913     -6.352875      2.355834
  H      -6.222474     -7.281287      3.597012
  H      -5.058785     -5.752626      1.216724
  H      -5.000717     -7.518633      1.486547
  H      -1.820206     -4.225220      0.918345
  H      -3.524034     -4.468733      0.536159
  H      -1.697047     -5.981205      2.480832
  H      -2.484921     -6.650305      1.023639
  C      -2.321255      3.443650      0.608753
  C      -2.996083      2.800495     -0.601016
  C      -4.490292      2.577269     -0.424166
  O      -4.767019      1.698619      0.700024
  C      -4.675056      0.363263      0.440229
  O      -4.548964     -0.137536     -0.669773
  N      -4.769523     -0.330191      1.613961
  C      -4.541636     -1.751590      1.713199
  C      -3.094399     -2.147911      2.133692
  C      -2.121854     -1.831189      0.978674
  C      -0.660352     -1.876493      1.425578
  C      -0.363301     -0.760629      2.457930
  C      -1.659220     -0.204096      3.062817
  C      -2.646077     -1.328306      3.379627
  C     -10.052074     -0.244521     10.739460
  C     -10.047167     -1.520239      9.897581
  C      -8.770237     -1.633722      9.091578
  O      -8.851017     -2.859133      8.303801
  C      -7.773556     -3.148316      7.550708
  O      -6.749312     -2.448074      7.538413
  N      -7.972435     -4.280638      6.833878
  C      -6.982971     -4.869345      5.955003
  C      -7.215087     -4.643364      4.430892
  C      -8.505459     -5.403429      4.030594
  C      -9.130845     -4.891191      2.730611
  C      -9.659242     -3.452489      2.909832
  C      -8.887940     -2.710642      4.014393
  C      -7.420755     -3.145322      4.064060
  C      -1.910882      2.957763      6.725269
  C      -2.393745      1.507743      6.723122
  C      -1.288534      0.558019      7.150364
  O      -1.795341     -0.801064      7.112969
  C      -1.011702     -1.729762      6.498544
  O       0.133955     -1.547261      6.104328
  N      -1.688252     -2.914966      6.401535
  C      -1.115095     -3.985990      5.615207
  C      -1.667246     -5.396376      5.882931
  C      -1.885430     -5.633040      7.395312
  C      -0.595560     -5.437129      8.210416
  C       0.643161     -6.080636      7.542472
  C       0.232047     -7.071384      6.454238
  C      -0.585407     -6.395881      5.343913
  H      -2.761348      4.426131      0.837915
  H      -1.247458      3.591517      0.427412
  H      -2.424964      2.814979      1.504971
  H      -2.523925      1.831989     -0.831635
  H      -2.859867      3.429613     -1.495695
  H      -4.939858      2.151078     -1.330970
  H      -5.008457      3.510712     -0.164573
  H      -4.764108      0.218550      2.468104
  H      -4.786785     -2.197661      0.739500
  H      -5.229179     -2.164470      2.465940
  H      -2.318760     -2.466416      0.105697
  H      -2.359978     -0.815211      0.633480
  H       0.001280     -1.784425      0.552590
  H      -0.446982     -2.861248      1.873776
  H       0.266953     -1.157141      3.267271
  H       0.204747      0.054711      1.985924
  H      -2.119205      0.523308      2.376602
  H      -1.431533      0.343153      3.989429
  H      -2.168433     -2.018835      4.084058
  H      -3.514377     -0.921741      3.916362
  H      -9.974497      0.652321     10.107320
  H      -9.210916     -0.229702     11.448302
  H     -10.980588     -0.165033     11.319970
  H     -10.909013     -1.527439      9.211830
  H     -10.144040     -2.404905     10.545955
  H      -7.881280     -1.686001      9.736731
  H      -8.647748     -0.785189      8.401742
  H      -8.852567     -4.760676      6.994151
  H      -6.955080     -5.955880      6.136400
  H      -6.005592     -4.468966      6.242416
  H      -8.332974     -6.487607      4.013198
  H      -9.238248     -5.242138      4.837255
  H      -9.938431     -5.565043      2.410488
  H      -8.381570     -4.906164      1.923121
  H      -9.566468     -2.907271      1.958621
  H     -10.731438     -3.469564      3.155624
  H      -9.359738     -2.885682      4.992833
  H      -8.935460     -1.624451      3.847844
  H      -6.868427     -2.497482      4.752502
  H      -6.980142     -2.993149      3.067328
  H      -2.713908      3.640284      6.415463
  H      -1.068596      3.098161      6.031508
  H      -1.574944      3.266450      7.726367
  H      -3.256817      1.392156      7.397224
  H      -2.736803      1.222742      5.714781
  H      -0.962330      0.761625      8.182225
  H      -0.413101      0.626470      6.489413
  H      -2.688757     -2.864777      6.565175
  H      -0.040721     -3.981278      5.832381
  H      -1.205333     -3.796932      4.526766
  H      -2.673612     -4.960986      7.763091
  H      -2.260014     -6.658363      7.535546
  H      -0.426105     -4.361986      8.363225
  H      -0.758584     -5.871467      9.208002
  H       1.265325     -6.583777      8.295936
  H       1.278366     -5.300804      7.092740
  H      -0.362442     -7.884020      6.904206
  H       1.117114     -7.549747      6.008942
  H      -1.049846     -7.178058      4.732036
  H       0.083996     -5.843632      4.665249
  N      -4.472437     -3.055948      5.066815
  N      -4.698549     -2.141859      5.828294
  H      -5.532297     -2.289237      6.498300
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.897356952919
  N      -3.139126     -3.618053      2.466105
  C      -2.783876     -4.524023      1.353307
  C      -2.601809     -5.942645      1.859149
  N      -3.735049     -6.328827      2.732998
  C      -4.991645     -6.537260      1.985459
  C      -6.146475     -6.389304      2.947451
  N      -5.968744     -5.172937      3.761215
  Mo     -4.098947     -4.484390      3.967725
  N      -2.962153     -5.594302      5.181783
  C      -3.464948     -6.977906      5.107057
  C      -3.410995     -7.464774      3.648424
  H      -4.501761     -7.012010      5.476603
  H      -2.877909     -7.652421      5.748106
  H      -4.112132     -8.295168      3.484713
  H      -2.406189     -7.830657      3.400733
  H      -7.069555     -6.355101      2.355607
  H      -6.221232     -7.282693      3.597464
  H      -5.057936     -5.756071      1.215564
  H      -4.999711     -7.521690      1.487335
  H      -1.820096     -4.227598      0.915399
  H      -3.524122     -4.471873      0.534583
  H      -1.695696     -5.983109      2.478602
  H      -2.484440     -6.652812      1.022051
  C      -2.334644      3.462105      0.606104
  C      -3.011445      2.814275     -0.599971
  C      -4.503600      2.582611     -0.416196
  O      -4.770149      1.703276      0.710055
  C      -4.674363      0.368221      0.449926
  O      -4.556478     -0.132151     -0.661262
  N      -4.762968     -0.326111      1.623547
  C      -4.537862     -1.748485      1.719349
  C      -3.090289     -2.149510      2.134445
  C      -2.120362     -1.831347      0.977497
  C      -0.657471     -1.876862      1.419889
  C      -0.357363     -0.764221      2.454996
  C      -1.651321     -0.209237      3.065341
  C      -2.635773     -1.335624      3.381744
  C     -10.049012     -0.246587     10.741553
  C     -10.044748     -1.521045      9.897741
  C      -8.768482     -1.633071      9.090538
  O      -8.849438     -2.857788      8.301727
  C      -7.772399     -3.146777      7.547958
  O      -6.747846     -2.446994      7.535465
  N      -7.971442     -4.279638      6.831873
  C      -6.982081     -4.869090      5.953365
  C      -7.213546     -4.643359      4.429126
  C      -8.504086     -5.402879      4.028425
  C      -9.127157     -4.891565      2.726930
  C      -9.655322     -3.452630      2.904385
  C      -8.885597     -2.710562      4.009837
  C      -7.418474     -3.145167      4.062231
  C      -1.905275      2.957083      6.709387
  C      -2.390746      1.507917      6.715303
  C      -1.285827      0.557980      7.142850
  O      -1.794089     -0.800721      7.108544
  C      -1.010559     -1.731611      6.497241
  O       0.135198     -1.550247      6.102700
  N      -1.687836     -2.916756      6.402596
  C      -1.114647     -3.989262      5.618323
  C      -1.669541     -5.398719      5.886228
  C      -1.893421     -5.632866      7.398345
  C      -0.606171     -5.438635      8.218073
  C       0.634120     -6.083437      7.554329
  C       0.225652     -7.075251      6.466068
  C      -0.587194     -6.400210      5.352073
  H      -2.778932      4.442261      0.836927
  H      -1.262485      3.615830      0.419697
  H      -2.430773      2.833280      1.502942
  H      -2.534673      1.848434     -0.832063
  H      -2.883166      3.443598     -1.495649
  H      -4.954332      2.152369     -1.320543
  H      -5.026417      3.513311     -0.155880
  H      -4.756573      0.221481      2.478386
  H      -4.787074     -2.191964      0.745549
  H      -5.224238     -2.161336      2.473018
  H      -2.319295     -2.465219      0.104028
  H      -2.359247     -0.814889      0.634347
  H       0.000825     -1.781552      0.544774
  H      -0.441734     -2.862687      1.864466
  H       0.274022     -1.164020      3.261871
  H       0.210682      0.052297      1.984962
  H      -2.113264      0.520523      2.383038
  H      -1.420582      0.334882      3.993115
  H      -2.151498     -2.029728      4.078341
  H      -3.501139     -0.933903      3.926462
  H      -9.972453      0.651166     10.110723
  H      -9.206978     -0.232674     11.449348
  H     -10.976829     -0.168181     11.323305
  H     -10.907299     -1.527342      9.212774
  H     -10.140882     -2.406670     10.544899
  H      -7.878949     -1.685663      9.734889
  H      -8.646979     -0.783848      8.401487
  H      -8.851723     -4.759336      6.992208
  H      -6.955186     -5.955624      6.134916
  H      -6.004479     -4.469291      6.240965
  H      -8.332489     -6.487197      4.012526
  H      -9.237632     -5.240088      4.834070
  H      -9.934409     -5.565331      2.405787
  H      -8.376327     -4.907388      1.920931
  H      -9.561003     -2.907875      1.953093
  H     -10.727853     -3.469320      3.148619
  H      -9.359029     -2.885149      4.987546
  H      -8.932677     -1.624412      3.842831
  H      -6.868121     -2.497548      4.752364
  H      -6.975497     -2.992311      3.066664
  H      -2.708768      3.639789      6.401319
  H      -1.066533      3.093285      6.010534
  H      -1.563409      3.268989      7.707409
  H      -3.251942      1.396808      7.392688
  H      -2.737415      1.218977      5.709299
  H      -0.957912      0.763324      8.173751
  H      -0.411201      0.624357      6.480718
  H      -2.688708     -2.864027      6.563715
  H      -0.040811     -3.986061      5.838000
  H      -1.201999     -3.801167      4.529459
  H      -2.681407     -4.958366      7.761927
  H      -2.271001     -6.657122      7.538506
  H      -0.435901     -4.363690      8.371913
  H      -0.773246     -5.873253      9.215011
  H       1.253991     -6.585762      8.310153
  H       1.270815     -5.304482      7.105430
  H      -0.371065     -7.886682      6.915111
  H       1.111698     -7.555092      6.024307
  H      -1.050142     -7.182413      4.739191
  H       0.085172     -5.849428      4.675243
  N      -4.469823     -3.057403      5.065286
  N      -4.694669     -2.142733      5.826662
  H      -5.529300     -2.288815      6.495725
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.897360260621
  N      -3.142260     -3.617190      2.465355
  C      -2.787731     -4.523248      1.352368
  C      -2.604436     -5.941727      1.858305
  N      -3.736835     -6.328626      2.732929
  C      -4.993741     -6.538211      1.986231
  C      -6.148051     -6.390692      2.948848
  N      -5.970775     -5.173656      3.761696
  Mo     -4.101328     -4.484072      3.967362
  N      -2.962802     -5.592723      5.180924
  C      -3.464460     -6.976741      5.107134
  C      -3.411443     -7.464074      3.648530
  H      -4.500889     -7.011659      5.477650
  H      -2.876227     -7.650499      5.747865
  H      -4.112350     -8.294839      3.485708
  H      -2.406722     -7.829620      3.400100
  H      -7.071530     -6.357619      2.357543
  H      -6.221680     -7.283727      3.599473
  H      -5.061083     -5.757323      1.216134
  H      -5.001488     -7.522819      1.488453
  H      -1.824522     -4.226555      0.913481
  H      -3.528712     -4.471555      0.534281
  H      -1.697937     -5.981434      2.477216
  H      -2.487046     -6.651928      1.021224
  C      -2.328878      3.456470      0.602780
  C      -3.005886      2.809831     -0.603837
  C      -4.498712      2.581287     -0.421611
  O      -4.768469      1.702516      0.704349
  C      -4.674938      0.367286      0.444396
  O      -4.554665     -0.133338     -0.666419
  N      -4.766891     -0.326782      1.617965
  C      -4.540992     -1.748904      1.714529
  C      -3.093997     -2.148798      2.132839
  C      -2.122252     -1.830251      0.977592
  C      -0.659588     -1.877818      1.420416
  C      -0.359361     -0.771158      2.462175
  C      -1.653548     -0.210581      3.066361
  C      -2.642392     -1.333711      3.380374
  C     -10.050945     -0.252177     10.746230
  C     -10.045686     -1.527469      9.903658
  C      -8.772219     -1.636137      9.091535
  O      -8.852923     -2.861053      8.302987
  C      -7.775823     -3.149679      7.549213
  O      -6.751044     -2.450322      7.537928
  N      -7.974903     -4.281817      6.831962
  C      -6.984990     -4.871110      5.953927
  C      -7.215695     -4.644530      4.429644
  C      -8.505913     -5.403713      4.027475
  C      -9.126484     -4.892753      2.724660
  C      -9.654358     -3.453472      2.900485
  C      -8.887499     -2.711916      4.008195
  C      -7.420343     -3.145912      4.064029
  C      -1.893366      2.960003      6.719000
  C      -2.381906      1.511890      6.720705
  C      -1.279841      0.558777      7.148524
  O      -1.790720     -0.798792      7.109104
  C      -1.007377     -1.730054      6.498056
  O       0.140285     -1.550808      6.108095
  N      -1.687832     -2.913032      6.398767
  C      -1.115916     -3.985861      5.614142
  C      -1.669764     -5.395391      5.884360
  C      -1.892540     -5.627411      7.396882
  C      -0.604958     -5.430242      8.215291
  C       0.635415     -6.075438      7.552137
  C       0.227071     -7.069326      6.465766
  C      -0.586937     -6.396822      5.351168
  H      -2.771470      4.437589      0.832895
  H      -1.256272      3.607983      0.417340
  H      -2.427082      2.828085      1.499722
  H      -2.530921      1.842934     -0.835391
  H      -2.875436      3.438827     -1.499461
  H      -4.949316      2.151927     -1.326438
  H      -5.019769      3.513122     -0.161905
  H      -4.761991      0.221074      2.472658
  H      -4.787775     -2.192638      0.740222
  H      -5.228709     -2.162123      2.466774
  H      -2.320970     -2.462623      0.103003
  H      -2.359927     -0.813057      0.635747
  H      -0.001623     -1.777019      0.545649
  H      -0.443309     -2.866290      1.858879
  H       0.262976     -1.178803      3.272222
  H       0.217929      0.043474      2.000332
  H      -2.110365      0.520558      2.381917
  H      -1.424175      0.333420      3.994523
  H      -2.161927     -2.027580      4.079748
  H      -3.509009     -0.929660      3.921460
  H      -9.979567      0.645209     10.114211
  H      -9.206438     -0.234805     11.450995
  H     -10.976890     -0.176146     11.331278
  H     -10.910863     -1.537215      9.222053
  H     -10.136378     -2.412823     10.552014
  H      -7.880012     -1.686187      9.732357
  H      -8.655813     -0.786627      8.401883
  H      -8.854887     -4.762031      6.992373
  H      -6.958348     -5.957703      6.135096
  H      -6.007465     -4.471473      6.242094
  H      -8.334717     -6.488118      4.012350
  H      -9.240577     -5.240211      4.831951
  H      -9.933402     -5.566347      2.402325
  H      -8.374136     -4.909252      1.920075
  H      -9.556849     -2.908731      1.949501
  H     -10.727625     -3.469489      3.141530
  H      -9.363146     -2.887433      4.984683
  H      -8.934643     -1.625653      3.841906
  H      -6.872604     -2.498941      4.756876
  H      -6.974415     -2.991313      3.070075
  H      -2.694710      3.645018      6.410441
  H      -1.052661      3.095857      6.022435
  H      -1.553223      3.269140      7.718504
  H      -3.244728      1.401092      7.396055
  H      -2.727162      1.225971      5.713272
  H      -0.954200      0.760553      8.180877
  H      -0.403406      0.625313      6.488823
  H      -2.689177     -2.856803      6.555617
  H      -0.041668     -3.981545      5.831870
  H      -1.205436     -3.798767      4.525235
  H      -2.680891     -4.952941      7.759746
  H      -2.268938     -6.651814      7.539033
  H      -0.435561     -4.354801      8.366512
  H      -0.770939     -5.862637      9.213361
  H       1.255752     -6.576328      8.308532
  H       1.271608     -5.296892      7.101814
  H      -0.368832     -7.880428      6.916538
  H       1.113244     -7.549236      6.024329
  H      -1.049544     -7.180494      4.739965
  H       0.084548     -5.846645      4.672945
  N      -4.472913     -3.057662      5.065382
  N      -4.698064     -2.143290      5.827175
  H      -5.532215     -2.290170      6.496567
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.897363559555
  N      -3.143944     -3.615914      2.465050
  C      -2.789850     -4.521729      1.351694
  C      -2.605586     -5.940194      1.857358
  N      -3.737322     -6.327672      2.732601
  C      -4.994408     -6.538136      1.986426
  C      -6.148430     -6.391133      2.949421
  N      -5.971633     -5.173656      3.761634
  Mo     -4.102484     -4.483255      3.967162
  N      -2.963780     -5.591557      5.180722
  C      -3.464911     -6.975723      5.106783
  C      -3.410868     -7.462889      3.648143
  H      -4.501471     -7.011060      5.476851
  H      -2.876735     -7.649284      5.747785
  H      -4.110480     -8.294658      3.484878
  H      -2.405462     -7.826796      3.400169
  H      -7.072083     -6.358908      2.358385
  H      -6.221268     -7.284011      3.600350
  H      -5.062534     -5.757484      1.216174
  H      -5.001778     -7.522886      1.488909
  H      -1.827091     -4.224680      0.912105
  H      -3.531455     -4.470140      0.534157
  H      -1.698777     -5.979469      2.475843
  H      -2.488313     -6.650318      1.020195
  C      -2.325384      3.451435      0.598073
  C      -3.003527      2.806182     -0.608655
  C      -4.496782      2.580237     -0.426854
  O      -4.768819      1.702509      0.699419
  C      -4.675741      0.367031      0.440455
  O      -4.554321     -0.134358     -0.669903
  N      -4.768282     -0.326220      1.614450
  C      -4.542211     -1.748299      1.711176
  C      -3.095768     -2.147648      2.131847
  C      -2.122868     -1.829594      0.977530
  C      -0.660282     -1.877713      1.420557
  C      -0.360085     -0.774082      2.465622
  C      -1.654352     -0.210353      3.066350
  C      -2.645895     -1.331434      3.379323
  C     -10.051178     -0.258819     10.751142
  C     -10.045166     -1.534407      9.909026
  C      -8.773723     -1.640434      9.093357
  O      -8.854256     -2.865260      8.304643
  C      -7.777086     -3.153620      7.550866
  O      -6.751852     -2.455028      7.540775
  N      -7.976573     -4.284875      6.832221
  C      -6.986441     -4.873713      5.954151
  C      -7.216507     -4.644962      4.430100
  C      -8.506804     -5.402869      4.025960
  C      -9.124607     -4.890627      2.722318
  C      -9.652083     -3.451228      2.898360
  C      -8.887479     -2.711509      4.008776
  C      -7.420418     -3.145444      4.067454
  C      -1.886646      2.962537      6.722252
  C      -2.377151      1.515092      6.722065
  C      -1.276581      0.560146      7.149614
  O      -1.789107     -0.796731      7.108275
  C      -1.005798     -1.728795      6.498300
  O       0.142838     -1.551014      6.110602
  N      -1.687866     -2.910809      6.397861
  C      -1.117000     -3.984071      5.613072
  C      -1.670922     -5.393571      5.884357
  C      -1.894436     -5.624291      7.396908
  C      -0.607279     -5.427133      8.216019
  C       0.633469     -6.072131      7.553506
  C       0.225591     -7.067066      6.467956
  C      -0.587847     -6.395399      5.352461
  H      -2.766868      4.432895      0.828912
  H      -1.252708      3.601918      0.412248
  H      -2.423816      2.822658      1.494727
  H      -2.530063      1.838624     -0.840505
  H      -2.872207      3.435364     -1.504046
  H      -4.947556      2.151017     -1.331660
  H      -5.016312      3.513149     -0.168086
  H      -4.763747      0.221947      2.468930
  H      -4.787031     -2.191595      0.736190
  H      -5.231278     -2.162061      2.461874
  H      -2.321185     -2.461753      0.102676
  H      -2.360101     -0.812247      0.635796
  H      -0.002697     -1.773883      0.545830
  H      -0.443250     -2.867491      1.855705
  H       0.257517     -1.185502      3.277436
  H       0.221950      0.039502      2.007985
  H      -2.108180      0.521349      2.380401
  H      -1.425867      0.333973      3.994538
  H      -2.167926     -2.024891      4.080744
  H      -3.513343     -0.925565      3.917812
  H      -9.983908      0.638521     10.118581
  H      -9.204698     -0.239014     11.453490
  H     -10.975619     -0.184903     11.338837
  H     -10.912205     -1.546330      9.229836
  H     -10.132024     -2.419766     10.557890
  H      -7.879619     -1.688848      9.731607
  H      -8.661010     -0.790547      8.403527
  H      -8.856879     -4.764813      6.991667
  H      -6.960351     -5.960527      6.134036
  H      -6.008893     -4.474604      6.243072
  H      -8.336532     -6.487420      4.010676
  H      -9.242470     -5.239060      4.829458
  H      -9.931159     -5.563514      2.397605
  H      -8.370473     -4.906763      1.919387
  H      -9.552030     -2.905417      1.948252
  H     -10.725924     -3.466937      3.136893
  H      -9.365177     -2.888643      4.984000
  H      -8.934266     -1.624958      3.844226
  H      -6.875332     -2.500084      4.763907
  H      -6.971424     -2.987890      3.075396
  H      -2.687091      3.648974      6.414506
  H      -1.045678      3.098195      6.025968
  H      -1.546190      3.269970      7.722189
  H      -3.240530      1.404702      7.396756
  H      -2.722184      1.230794      5.714058
  H      -0.951488      0.760237      8.182487
  H      -0.399562      0.626361      6.490661
  H      -2.689477     -2.852103      6.552160
  H      -0.042615     -3.979810      5.830118
  H      -1.207180     -3.797244      4.524164
  H      -2.682682     -4.949035      7.758545
  H      -2.271405     -6.648388      7.539672
  H      -0.437920     -4.351780      8.367672
  H      -0.773855     -5.859929      9.213788
  H       1.254076     -6.571980      8.310392
  H       1.269280     -5.293607      7.102539
  H      -0.370619     -7.877718      6.919188
  H       1.111921     -7.547443      6.027335
  H      -1.050046     -7.179526      4.741528
  H       0.083989     -5.845662      4.674213
  N      -4.474476     -3.057721      5.066021
  N      -4.699574     -2.143818      5.828559
  H      -5.533008     -2.292120      6.498255
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.897366939852
  N      -3.145180     -3.614458      2.463864
  C      -2.791978     -4.520197      1.350048
  C      -2.606884     -5.938640      1.855445
  N      -3.737833     -6.326411      2.731604
  C      -4.995127     -6.538097      1.986063
  C      -6.148878     -6.391185      2.949349
  N      -5.972629     -5.172795      3.760178
  Mo     -4.103703     -4.481810      3.965906
  N      -2.965927     -5.589837      5.180354
  C      -3.466856     -6.974022      5.105956
  C      -3.410164     -7.461094      3.647414
  H      -4.503971     -7.009433      5.474422
  H      -2.879694     -7.647514      5.747986
  H      -4.107392     -8.294649      3.483036
  H      -2.403376     -7.822150      3.400980
  H      -7.072721     -6.360234      2.358573
  H      -6.220867     -7.283561      3.601071
  H      -5.064057     -5.758035      1.215294
  H      -5.002053     -7.523221      1.489282
  H      -1.829689     -4.223110      0.909551
  H      -3.534401     -4.468481      0.533251
  H      -1.699651     -5.977544      2.473341
  H      -2.490006     -6.648788      1.018257
  C      -2.322403      3.445464      0.592034
  C      -3.000834      2.801902     -0.615459
  C      -4.494643      2.578557     -0.435235
  O      -4.769915      1.702380      0.691489
  C      -4.675834      0.366559      0.434458
  O      -4.552820     -0.136229     -0.675095
  N      -4.768195     -0.325155      1.609349
  C      -4.542494     -1.747295      1.706678
  C      -3.096820     -2.146237      2.130143
  C      -2.122315     -1.828006      0.977356
  C      -0.660053     -1.877092      1.421266
  C      -0.360410     -0.776845      2.470095
  C      -1.655084     -0.210216      3.066869
  C      -2.649383     -1.329349      3.378138
  C     -10.045084     -0.269747     10.761122
  C     -10.039716     -1.544996      9.918507
  C      -8.771115     -1.648436      9.098072
  O      -8.853065     -2.872240      8.307950
  C      -7.776171     -3.160787      7.553820
  O      -6.749427     -2.464551      7.545989
  N      -7.977674     -4.289856      6.832151
  C      -6.987964     -4.878213      5.953344
  C      -7.217258     -4.644968      4.429861
  C      -8.507665     -5.400518      4.022168
  C      -9.120671     -4.885596      2.717327
  C      -9.647663     -3.446165      2.894380
  C      -8.886799     -2.709824      4.009495
  C      -7.419936     -3.143800      4.072860
  C      -1.882604      2.966038      6.721341
  C      -2.374895      1.519194      6.721282
  C      -1.275230      0.563002      7.148283
  O      -1.789134     -0.793309      7.106507
  C      -1.005621     -1.726640      6.498643
  O       0.143844     -1.550351      6.112881
  N      -1.689039     -2.907997      6.398245
  C      -1.119261     -3.981995      5.613618
  C      -1.673974     -5.391315      5.885536
  C      -1.900252     -5.620394      7.397853
  C      -0.614564     -5.424234      8.219610
  C       0.627376     -6.068381      7.558702
  C       0.221153     -7.064737      6.473885
  C      -0.590250     -6.393923      5.356407
  H      -2.763393      4.426902      0.823947
  H      -1.249658      3.595564      0.406314
  H      -2.421071      2.815777      1.488053
  H      -2.528576      1.833853     -0.847650
  H      -2.868223      3.431675     -1.510273
  H      -4.944822      2.149117     -1.340236
  H      -5.012840      3.512660     -0.178208
  H      -4.764005      0.223712      2.463349
  H      -4.785235     -2.190096      0.730951
  H      -5.233278     -2.161319      2.455686
  H      -2.319897     -2.459222      0.101671
  H      -2.358929     -0.810231      0.636405
  H      -0.002424     -1.770024      0.546938
  H      -0.442636     -2.868356      1.852817
  H       0.252258     -1.191976      3.283789
  H       0.226301      0.035907      2.017048
  H      -2.105784      0.521882      2.379164
  H      -1.428122      0.334590      3.995159
  H      -2.174378     -2.022688      4.081632
  H      -3.517926     -0.921746      3.913629
  H      -9.982274      0.627969     10.128621
  H      -9.195895     -0.248314     11.460168
  H     -10.967346     -0.198044     11.352506
  H     -10.909222     -1.558104      9.242496
  H     -10.122636     -2.430807     10.567260
  H      -7.874573     -1.696454      9.732857
  H      -8.662166     -0.797558      8.408815
  H      -8.859123     -4.768349      6.989569
  H      -6.963348     -5.965486      6.130611
  H      -6.010048     -4.480696      6.243403
  H      -8.338977     -6.485319      4.006239
  H      -9.245022     -5.236413      4.824050
  H      -9.926459     -5.557225      2.388154
  H      -8.363411     -4.900613      1.917300
  H      -9.543585     -2.898226      1.945929
  H     -10.722407     -3.461594      3.128863
  H      -9.367962     -2.889769      4.982548
  H      -8.932881     -1.622768      3.848068
  H      -6.879322     -2.501490      4.775554
  H      -6.965828     -2.980921      3.084066
  H      -2.682822      3.653565      6.415457
  H      -1.042712      3.101094      6.023641
  H      -1.539964      3.272557      7.720816
  H      -3.238065      1.409778      7.396402
  H      -2.720808      1.235441      5.713409
  H      -0.949809      0.762297      8.181212
  H      -0.398222      0.628583      6.489239
  H      -2.690954     -2.846584      6.549698
  H      -0.044909     -3.978471      5.830786
  H      -1.209190     -3.795246      4.524683
  H      -2.688496     -4.943829      7.757060
  H      -2.278673     -6.643927      7.540729
  H      -0.445271     -4.349199      8.373305
  H      -0.783179     -5.858825      9.216237
  H       1.248146     -6.566485      8.316620
  H       1.262549     -5.289584      7.107240
  H      -0.376014     -7.874719      6.925093
  H       1.108054     -7.545848      6.035210
  H      -1.051423     -7.178432      4.745193
  H       0.082937     -5.844846      4.678973
  N      -4.475791     -3.057057      5.065406
  N      -4.700182     -2.143490      5.828805
  H      -5.532041     -2.293656      6.499573
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.897369483325
  N      -3.145770     -3.613273      2.463288
  C      -2.793141     -4.518901      1.349097
  C      -2.607550     -5.937377      1.854156
  N      -3.738008     -6.325416      2.730856
  C      -4.995470     -6.537881      1.985788
  C      -6.149093     -6.390909      2.949251
  N      -5.973255     -5.171751      3.758964
  Mo     -4.104421     -4.480683      3.965190
  N      -2.967600     -5.588842      5.180271
  C      -3.468517     -6.972959      5.105227
  C      -3.409446     -7.459779      3.646780
  H      -4.506186     -7.008264      5.472109
  H      -2.882429     -7.646553      5.748158
  H      -4.104657     -8.294804      3.481297
  H      -2.401489     -7.818456      3.401712
  H      -7.073022     -6.360967      2.358597
  H      -6.220539     -7.282819      3.601701
  H      -5.064913     -5.758163      1.214695
  H      -5.002095     -7.523227      1.489455
  H      -1.831120     -4.221651      0.908115
  H      -3.536051     -4.466997      0.532763
  H      -1.700062     -5.976149      2.471711
  H      -2.490875     -6.647407      1.016853
  C      -2.322349      3.443084      0.583889
  C      -3.001116      2.799749     -0.623534
  C      -4.495088      2.577298     -0.443478
  O      -4.771584      1.702371      0.683937
  C      -4.674916      0.366374      0.428900
  O      -4.550898     -0.137761     -0.679929
  N      -4.766614     -0.323902      1.604687
  C      -4.541670     -1.746123      1.703012
  C      -3.096861     -2.145244      2.129187
  C      -2.120829     -1.827657      0.977597
  C      -0.658898     -1.876977      1.422481
  C      -0.360015     -0.778489      2.473435
  C      -1.655069     -0.209923      3.067304
  C      -2.651215     -1.327715      3.377572
  C     -10.039977     -0.279242     10.769385
  C     -10.035143     -1.554191      9.926372
  C      -8.768484     -1.655941      9.102719
  O      -8.851873     -2.878574      8.310965
  C      -7.775050     -3.167617      7.556801
  O      -6.746666     -2.473873      7.551256
  N      -7.978640     -4.294515      6.832183
  C      -6.989285     -4.882617      5.952850
  C      -7.217564     -4.644651      4.430001
  C      -8.508383     -5.397145      4.018513
  C      -9.116111     -4.879022      2.712511
  C      -9.642088     -3.439403      2.890797
  C      -8.884902     -2.706977      4.010881
  C      -7.418458     -3.141613      4.079306
  C      -1.881083      2.968525      6.719585
  C      -2.374478      1.522041      6.720748
  C      -1.274666      0.565189      7.145799
  O      -1.789525     -0.790737      7.104580
  C      -1.005746     -1.725326      6.499002
  O       0.144293     -1.550215      6.114551
  N      -1.689953     -2.906385      6.399296
  C      -1.120935     -3.980976      5.614840
  C      -1.676546     -5.390049      5.887013
  C      -1.905568     -5.617851      7.399087
  C      -0.621229     -5.423346      8.223475
  C       0.621565     -6.067152      7.564002
  C       0.216520     -7.064363      6.479544
  C      -0.592412     -6.393526      5.360322
  H      -2.763838      4.424125      0.816504
  H      -1.249839      3.593947      0.397413
  H      -2.419946      2.813001      1.479733
  H      -2.529173      1.831642     -0.855923
  H      -2.868423      3.429779     -1.518149
  H      -4.945239      2.147386     -1.348285
  H      -5.012668      3.512006     -0.187425
  H      -4.763499      0.225735      2.458178
  H      -4.782637     -2.188603      0.726728
  H      -5.234145     -2.159981      2.450567
  H      -2.317671     -2.458899      0.101735
  H      -2.356926     -0.809839      0.636414
  H      -0.001107     -1.767917      0.548509
  H      -0.441120     -2.869015      1.851988
  H       0.249472     -1.195486      3.288549
  H       0.229577      0.033646      2.023043
  H      -2.103741      0.522114      2.378198
  H      -1.429276      0.335515      3.995526
  H      -2.178507     -2.020863      4.082796
  H      -3.520599     -0.918794      3.910710
  H      -9.980114      0.618730     10.136995
  H      -9.188994     -0.256759     11.466203
  H     -10.960774     -0.209013     11.363227
  H     -10.906301     -1.567955      9.252485
  H     -10.115515     -2.440344     10.574959
  H      -7.870317     -1.704308      9.735106
  H      -8.661808     -0.804071      8.414310
  H      -8.861467     -4.771238      6.987253
  H      -6.966172     -5.970333      6.127598
  H      -6.011053     -4.486692      6.244247
  H      -8.341875     -6.482256      4.001847
  H      -9.247450     -5.232409      4.818690
  H      -9.921287     -5.549019      2.378552
  H      -8.355589     -4.892944      1.915547
  H      -9.533579     -2.889238      1.944144
  H     -10.717753     -3.454127      3.121018
  H      -9.369824     -2.889606      4.981612
  H      -8.929763     -1.619385      3.852720
  H      -6.882512     -2.502997      4.788889
  H      -6.958701     -2.973010      3.094168
  H      -2.681692      3.656750      6.416304
  H      -1.043153      3.103083      6.019464
  H      -1.535188      3.274605      7.718078
  H      -3.236374      1.413401      7.397614
  H      -2.722688      1.238394      5.713643
  H      -0.947456      0.764168      8.178231
  H      -0.398658      0.630408      6.485347
  H      -2.692083     -2.843229      6.548778
  H      -0.046682     -3.978252      5.832432
  H      -1.210304     -3.794208      4.525863
  H      -2.693596     -4.939989      7.756296
  H      -2.285695     -6.640786      7.541781
  H      -0.451559     -4.348661      8.379266
  H      -0.791974     -5.859778      9.218972
  H       1.242170     -6.564074      8.322828
  H       1.256511     -5.288321      7.112281
  H      -0.381987     -7.873521      6.930448
  H       1.103739     -7.546465      6.042620
  H      -1.052760     -7.177846      4.748251
  H       0.082537     -5.845045      4.684198
  N      -4.476346     -3.057033      5.065816
  N      -4.699984     -2.144269      5.830582
  H      -5.530268     -2.296812      6.502253
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.897372215471
  N      -3.145660     -3.613050      2.462775
  C      -2.793227     -4.518988      1.348737
  C      -2.607739     -5.937379      1.854018
  N      -3.738228     -6.325256      2.730729
  C      -4.995609     -6.538099      1.985659
  C      -6.149392     -6.390585      2.948850
  N      -5.973866     -5.170748      3.757600
  Mo     -4.104982     -4.480055      3.964493
  N      -2.968891     -5.588063      5.180395
  C      -3.469974     -6.972107      5.105365
  C      -3.409623     -7.459223      3.647126
  H      -4.508003     -7.007105      5.471270
  H      -2.884621     -7.645633      5.749040
  H      -4.104076     -8.294821      3.481305
  H      -2.401192     -7.817161      3.402934
  H      -7.073225     -6.361269      2.358021
  H      -6.220836     -7.281980      3.602025
  H      -5.064988     -5.758729      1.214200
  H      -5.002124     -7.523662      1.489780
  H      -1.831161     -4.221940      0.907749
  H      -3.536142     -4.467088      0.532407
  H      -1.700279     -5.976055      2.471626
  H      -2.490990     -6.647517      1.016820
  C      -2.322148      3.441523      0.581368
  C      -3.000636      2.798582     -0.626461
  C      -4.494764      2.576684     -0.446955
  O      -4.772054      1.701985      0.680398
  C      -4.674031      0.365983      0.426039
  O      -4.548995     -0.138573     -0.682474
  N      -4.765368     -0.323745      1.602161
  C      -4.541033     -1.745942      1.701352
  C      -3.096568     -2.145120      2.128562
  C      -2.119789     -1.827250      0.977684
  C      -0.658207     -1.876927      1.423633
  C      -0.360082     -0.778357      2.474702
  C      -1.655557     -0.209905      3.067841
  C      -2.651920     -1.327681      3.377390
  C     -10.033677     -0.285264     10.775695
  C     -10.030832     -1.559102      9.931003
  C      -8.764419     -1.661670      9.107072
  O      -8.850181     -2.882556      8.312901
  C      -7.773516     -3.172567      7.558798
  O      -6.743329     -2.481510      7.555486
  N      -7.979414     -4.297398      6.831584
  C      -6.990697     -4.885743      5.951725
  C      -7.218076     -4.644275      4.429333
  C      -8.508925     -5.394828      4.014906
  C      -9.112945     -4.874504      2.708098
  C      -9.638413     -3.434822      2.887205
  C      -8.884011     -2.704942      4.010775
  C      -7.417861     -3.139979      4.082923
  C      -1.882905      2.970359      6.715546
  C      -2.376251      1.523866      6.718965
  C      -1.275421      0.567332      7.142028
  O      -1.790393     -0.788572      7.102491
  C      -1.006679     -1.723924      6.498087
  O       0.143339     -1.549252      6.113433
  N      -1.690931     -2.905113      6.399658
  C      -1.122089     -3.980347      5.615874
  C      -1.678432     -5.389110      5.888202
  C      -1.909176     -5.616102      7.400131
  C      -0.625677     -5.422285      8.226048
  C       0.617632     -6.066160      7.567680
  C       0.213312     -7.063990      6.483515
  C      -0.594060     -6.393228      5.363120
  H      -2.763797      4.422463      0.814132
  H      -1.249620      3.592518      0.395118
  H      -2.419857      2.811218      1.477060
  H      -2.528940      1.830365     -0.858887
  H      -2.867349      3.428780     -1.520871
  H      -4.944900      2.147130     -1.351942
  H      -5.011950      3.511619     -0.190895
  H      -4.763113      0.226352      2.455347
  H      -4.781552     -2.188729      0.725074
  H      -5.234040     -2.159286      2.448724
  H      -2.316214     -2.458129      0.101489
  H      -2.355543     -0.809285      0.636687
  H       0.000284     -1.767998      0.550172
  H      -0.440984     -2.868989      1.853360
  H       0.249229     -1.194997      3.290122
  H       0.229442      0.033854      2.024340
  H      -2.104015      0.521974      2.378445
  H      -1.430388      0.335644      3.996153
  H      -2.180045     -2.020956      4.083034
  H      -3.521737     -0.918696      3.909812
  H      -9.972629      0.613445     10.144456
  H      -9.182563     -0.264868     11.472419
  H     -10.954281     -0.214502     11.369776
  H     -10.902062     -1.570654      9.257163
  H     -10.112495     -2.446005     10.578415
  H      -7.866271     -1.712890      9.739249
  H      -8.656247     -0.808658      8.420278
  H      -8.863598     -4.772218      6.984730
  H      -6.969139     -5.973774      6.124694
  H      -6.012030     -4.491497      6.244102
  H      -8.343704     -6.480129      3.997586
  H      -9.249326     -5.229882      4.813816
  H      -9.917604     -5.543466      2.370839
  H      -8.350176     -4.887586      1.913257
  H      -9.526763     -2.883155      1.941791
  H     -10.714744     -3.449121      3.114318
  H      -9.371694     -2.889232      4.979847
  H      -8.928032     -1.617016      3.854672
  H      -6.885175     -2.503890      4.797151
  H      -6.954169     -2.967524      3.100336
  H      -2.684332      3.658438      6.414110
  H      -1.046891      3.104478      6.013042
  H      -1.534240      3.277037      7.712895
  H      -3.236481      1.415710      7.398026
  H      -2.726960      1.239451      5.712968
  H      -0.945905      0.766968      8.173599
  H      -0.400865      0.632321      6.479617
  H      -2.693116     -2.841767      6.548911
  H      -0.047964     -3.978216      5.834103
  H      -1.210694     -3.793859      4.526781
  H      -2.697220     -4.937694      7.756257
  H      -2.290100     -6.638761      7.542723
  H      -0.455819     -4.347745      8.382584
  H      -0.797684     -5.859310      9.221066
  H       1.237974     -6.562370      8.327180
  H       1.252570     -5.287436      7.115754
  H      -0.386010     -7.872604      6.934316
  H       1.100732     -7.546747      6.047728
  H      -1.053942     -7.177446      4.750579
  H       0.082059     -5.845216      4.687802
  N      -4.476852     -3.056694      5.065329
  N      -4.700080     -2.144326      5.830749
  H      -5.529240     -2.298150      6.503266
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.897379441933
  N      -3.145507     -3.611861      2.462527
  C      -2.793137     -4.518840      1.349173
  C      -2.608527     -5.937043      1.855149
  N      -3.739727     -6.324571      2.731012
  C      -4.996623     -6.537920      1.985405
  C      -6.151300     -6.388373      2.947277
  N      -5.976839     -5.166340      3.753069
  Mo     -4.107603     -4.477987      3.963209
  N      -2.973119     -5.585823      5.180930
  C      -3.474680     -6.969611      5.106294
  C      -3.411605     -7.457626      3.648660
  H      -4.513563     -7.003607      5.469917
  H      -2.891107     -7.642882      5.751844
  H      -4.104769     -8.294182      3.482199
  H      -2.402325     -7.814598      3.406525
  H      -7.074486     -6.360851      2.355413
  H      -6.223254     -7.278020      3.602852
  H      -5.065148     -5.759311      1.213035
  H      -5.003024     -7.523975      1.490578
  H      -1.830514     -4.222316      0.909010
  H      -3.535353     -4.466882      0.532235
  H      -1.701572     -5.975668      2.473525
  H      -2.490946     -6.647314      1.018182
  C      -2.322760      3.438447      0.565120
  C      -2.998318      2.792959     -0.643051
  C      -4.492919      2.571737     -0.466177
  O      -4.772972      1.699029      0.661915
  C      -4.668690      0.362876      0.411662
  O      -4.538232     -0.144325     -0.695000
  N      -4.761083     -0.323840      1.589424
  C      -4.538554     -1.745711      1.693918
  C      -3.095892     -2.144584      2.127455
  C      -2.114745     -1.826761      0.980164
  C      -0.655123     -1.877014      1.432200
  C      -0.361328     -0.777074      2.483169
  C      -1.659140     -0.208735      3.071546
  C      -2.656446     -1.326474      3.377834
  C     -10.013551     -0.308723     10.798526
  C     -10.017667     -1.578471      9.947758
  C      -8.750964     -1.685019      9.124780
  O      -8.845548     -2.898864      8.320957
  C      -7.769122     -3.192822      7.567719
  O      -6.731903     -2.512413      7.573582
  N      -7.983826     -4.309178      6.829892
  C      -6.997250     -4.898343      5.948238
  C      -7.220553     -4.642249      4.427876
  C      -8.512080     -5.383825      4.001378
  C      -9.100805     -4.853825      2.691641
  C      -9.622810     -3.413414      2.874384
  C      -8.879627     -2.695080      4.012542
  C      -7.415092     -3.132711      4.099850
  C      -1.889439      2.976640      6.704526
  C      -2.382679      1.530177      6.716147
  C      -1.277396      0.574261      7.128623
  O      -1.793288     -0.781358      7.094886
  C      -1.009904     -1.719476      6.494743
  O       0.140244     -1.546515      6.109810
  N      -1.694592     -2.900801      6.399911
  C      -1.126239     -3.978039      5.618286
  C      -1.684379     -5.385844      5.891668
  C      -1.919756     -5.610083      7.403339
  C      -0.638421     -5.417780      8.233153
  C       0.605971     -6.062937      7.578239
  C       0.203178     -7.062681      6.495211
  C      -0.599392     -6.391971      5.371352
  H      -2.765763      4.419473      0.794928
  H      -1.250017      3.589950      0.380598
  H      -2.421717      2.809988      1.461974
  H      -2.526395      1.824145     -0.872351
  H      -2.862360      3.421225     -1.538379
  H      -4.942088      2.141968     -1.371563
  H      -5.009895      3.507231     -0.211564
  H      -4.765039      0.228768      2.440992
  H      -4.776059     -2.191147      0.718078
  H      -5.234329     -2.156326      2.440269
  H      -2.308447     -2.457429      0.103215
  H      -2.348855     -0.808710      0.638360
  H       0.007260     -1.769399      0.561548
  H      -0.440603     -2.868643      1.864216
  H       0.246025     -1.191967      3.300880
  H       0.228750      0.034985      2.033147
  H      -2.105927      0.522255      2.380260
  H      -1.437315      0.337474      4.000295
  H      -2.188177     -2.019662      4.085955
  H      -3.528431     -0.917293      3.906656
  H      -9.945987      0.592516     10.171591
  H      -9.163332     -0.296798     11.496512
  H     -10.934510     -0.235001     11.391704
  H     -10.888051     -1.581311      9.272716
  H     -10.105807     -2.467967     10.590772
  H      -7.853988     -1.748048      9.757508
  H      -8.635262     -0.827599      8.444623
  H      -8.873355     -4.776457      6.975099
  H      -6.981910     -5.987627      6.113839
  H      -6.017025     -4.510830      6.245084
  H      -8.353001     -6.469963      3.981058
  H      -9.257654     -5.217626      4.795244
  H      -9.904024     -5.517783      2.341317
  H      -8.329263     -4.864245      1.905236
  H      -9.497314     -2.855457      1.934419
  H     -10.701856     -3.424767      3.088269
  H      -9.378759     -2.886161      4.974591
  H      -8.919566     -1.605734      3.865348
  H      -6.895696     -2.507865      4.833384
  H      -6.935065     -2.944274      3.128274
  H      -2.693960      3.664469      6.410854
  H      -1.061226      3.109315      5.992574
  H      -1.529656      3.285032      7.697411
  H      -3.235221      1.423396      7.405016
  H      -2.744772      1.243748      5.714843
  H      -0.936993      0.775284      8.156402
  H      -0.409666      0.638944      6.457152
  H      -2.696877     -2.837180      6.548958
  H      -0.052419     -3.977141      5.837933
  H      -1.213102     -3.792860      4.528807
  H      -2.707835     -4.930278      7.756638
  H      -2.302735     -6.631997      7.546010
  H      -0.467737     -4.343450      8.390442
  H      -0.813836     -5.855266      9.227422
  H       1.225200     -6.557193      8.339881
  H       1.241298     -5.285097      7.125375
  H      -0.398781     -7.869302      6.946019
  H       1.090893     -7.547814      6.062712
  H      -1.058020     -7.175677      4.757272
  H       0.080428     -5.845465      4.698607
  N      -4.479079     -3.056847      5.066330
  N      -4.700841     -2.147247      5.835692
  H      -5.525302     -2.307496      6.511533
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.897382499919
  N      -3.145571     -3.612387      2.463465
  C      -2.792766     -4.519577      1.350471
  C      -2.608223     -5.937702      1.856809
  N      -3.739739     -6.325298      2.732191
  C      -4.996448     -6.538437      1.986256
  C      -6.151432     -6.388433      2.947655
  N      -5.977172     -5.166102      3.753099
  Mo     -4.107809     -4.478567      3.964105
  N      -2.972702     -5.586149      5.181594
  C      -3.474397     -6.969895      5.107563
  C      -3.412059     -7.458309      3.649998
  H      -4.513164     -7.003750      5.471583
  H      -2.890627     -7.642968      5.753122
  H      -4.106036     -8.294296      3.484064
  H      -2.403227     -7.816319      3.407488
  H      -7.074326     -6.360904      2.355311
  H      -6.223854     -7.277835      3.603511
  H      -5.064559     -5.759913      1.213776
  H      -5.003040     -7.524530      1.491499
  H      -1.830003     -4.223010      0.910634
  H      -3.534641     -4.468001      0.533198
  H      -1.701500     -5.976180      2.475528
  H      -2.490216     -6.648032      1.019940
  C      -2.324068      3.439224      0.566106
  C      -3.000909      2.793494     -0.641212
  C      -4.495275      2.572157     -0.462521
  O      -4.773727      1.698791      0.665474
  C      -4.670074      0.362753      0.414325
  O      -4.540414     -0.143865     -0.692711
  N      -4.761921     -0.324558      1.591748
  C      -4.539344     -1.746339      1.696001
  C      -3.096355     -2.145129      2.128490
  C      -2.115834     -1.827136      0.980637
  C      -0.656209     -1.877027      1.432653
  C      -0.362379     -0.774835      2.481120
  C      -1.660139     -0.208448      3.071823
  C      -2.656146     -1.327248      3.378637
  C     -10.015167     -0.309227     10.796987
  C     -10.020358     -1.578090      9.944879
  C      -8.751255     -1.687684      9.126009
  O      -8.846955     -2.900356      8.320547
  C      -7.770055     -3.195463      7.568428
  O      -6.731599     -2.516929      7.576258
  N      -7.985694     -4.310792      6.829319
  C      -6.999142     -4.900299      5.947881
  C      -7.220994     -4.642125      4.427696
  C      -8.512486     -5.382286      3.998794
  C      -9.098345     -4.850990      2.688316
  C      -9.619516     -3.410270      2.871062
  C      -8.878569     -2.693621      4.011692
  C      -7.414414     -3.131828      4.102126
  C      -1.887038      2.977706      6.701197
  C      -2.380381      1.531304      6.713892
  C      -1.274132      0.575100      7.123146
  O      -1.790834     -0.780235      7.090554
  C      -1.007919     -1.719422      6.491491
  O       0.142260     -1.547383      6.106113
  N      -1.692965     -2.900591      6.398211
  C      -1.124943     -3.978861      5.617793
  C      -1.683836     -5.386122      5.892120
  C      -1.919070     -5.609409      7.403962
  C      -0.637509     -5.416628      8.233275
  C       0.606474     -6.063185      7.578905
  C       0.203096     -7.063390      6.496512
  C      -0.599286     -6.393036      5.372299
  H      -2.766475      4.420525      0.795917
  H      -1.251406      3.590235      0.380708
  H      -2.422568      2.811118      1.463264
  H      -2.529356      1.824515     -0.870644
  H      -2.865719      3.421293     -1.536978
  H      -4.945695      2.142959     -1.367555
  H      -5.012020      3.507432     -0.206629
  H      -4.766280      0.227824      2.443459
  H      -4.777584     -2.192199      0.720521
  H      -5.234410     -2.156820      2.443089
  H      -2.309794     -2.458050      0.103940
  H      -2.350259     -0.809211      0.638653
  H       0.006567     -1.771687      0.562034
  H      -0.442313     -2.867721      1.867187
  H       0.248271     -1.187074      3.297725
  H       0.224490      0.037854      2.028019
  H      -2.108536      0.522666      2.381730
  H      -1.437540      0.337163      4.000690
  H      -2.186617     -2.020516      4.085844
  H      -3.527797     -0.918990      3.908790
  H      -9.942568      0.592448     10.171221
  H      -9.167319     -0.300741     11.497908
  H     -10.937921     -0.233176     11.387074
  H     -10.888476     -1.577638      9.266929
  H     -10.113383     -2.467951     10.586708
  H      -7.856598     -1.754314      9.761678
  H      -8.630519     -0.829825      8.447286
  H      -8.876294     -4.776593      6.972664
  H      -6.985059     -5.989745      6.112498
  H      -6.018756     -4.513989      6.245834
  H      -8.354433     -6.468573      3.978167
  H      -9.259184     -5.215792      4.791547
  H      -9.901470     -5.514072      2.336126
  H      -8.325321     -4.861591      1.903359
  H      -9.491211     -2.851542      1.931922
  H     -10.699103     -3.420772      3.082260
  H      -9.379934     -2.885362      4.972465
  H      -8.917634     -1.604088      3.865567
  H      -6.897320     -2.508687      4.838741
  H      -6.931359     -2.941071      3.132523
  H      -2.692065      3.665563      6.409000
  H      -1.060202      3.110275      5.987603
  H      -1.525322      3.286137      7.693362
  H      -3.231094      1.424497      7.405026
  H      -2.745159      1.245013      5.713488
  H      -0.930510      0.776050      8.149892
  H      -0.408342      0.639628      6.449177
  H      -2.695130     -2.837012      6.548131
  H      -0.051168     -3.978387      5.837680
  H      -1.211464     -3.794592      4.528130
  H      -2.707022     -4.929382      7.757142
  H      -2.302103     -6.631213      7.547296
  H      -0.466388     -4.342147      8.389015
  H      -0.812873     -5.852529      9.228228
  H       1.225263     -6.557432      8.340909
  H       1.242401     -5.286105      7.125571
  H      -0.399131     -7.869493      6.947896
  H       1.090563     -7.549174      6.064225
  H      -1.058279     -7.176922      4.758716
  H       0.080738     -5.847204      4.699207
  N      -4.479322     -3.057984      5.067923
  N      -4.701103     -2.149248      5.838295
  H      -5.525312     -2.310360      6.514154
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.897389887179
  N      -3.147502     -3.611885      2.466638
  C      -2.793660     -4.519570      1.354381
  C      -2.609563     -5.937608      1.861378
  N      -3.742222     -6.325652      2.735030
  C      -4.998202     -6.538117      1.987681
  C      -6.154333     -6.386647      2.947409
  N      -5.980867     -5.163187      3.751543
  Mo     -4.111065     -4.478844      3.966261
  N      -2.973317     -5.585465      5.182309
  C      -3.474863     -6.969276      5.110461
  C      -3.415699     -7.458755      3.652975
  H      -4.512889     -7.003235      5.476751
  H      -2.889616     -7.641574      5.755442
  H      -4.112347     -8.292831      3.488766
  H      -2.408365     -7.820037      3.408914
  H      -7.076172     -6.359329      2.353403
  H      -6.228123     -7.275199      3.604255
  H      -5.064709     -5.759909      1.214771
  H      -5.005291     -7.524411      1.493302
  H      -1.830369     -4.223000      0.915639
  H      -3.534402     -4.468636      0.536042
  H      -1.703709     -5.975836      2.481352
  H      -2.490140     -6.647956      1.024705
  C      -2.323480      3.435808      0.555715
  C      -2.997196      2.785605     -0.650845
  C      -4.491950      2.564673     -0.475097
  O      -4.772622      1.693628      0.654218
  C      -4.669127      0.357063      0.405940
  O      -4.534969     -0.151712     -0.699614
  N      -4.766594     -0.328192      1.584086
  C      -4.542167     -1.749241      1.692322
  C      -3.100071     -2.145037      2.130550
  C      -2.115737     -1.826673      0.985845
  C      -0.658162     -1.875348      1.444239
  C      -0.369135     -0.770360      2.491134
  C      -1.669623     -0.205479      3.077688
  C      -2.665328     -1.325409      3.381251
  C     -10.015513     -0.322667     10.802942
  C     -10.024192     -1.588801      9.946782
  C      -8.750369     -1.705194      9.136242
  O      -8.850482     -2.913477      8.324781
  C      -7.772781     -3.211504      7.575084
  O      -6.729777     -2.540084      7.590414
  N      -7.992883     -4.321250      6.828780
  C      -7.006974     -4.910370      5.946374
  C      -7.224483     -4.640772      4.427668
  C      -8.516582     -5.373928      3.989220
  C      -9.091591     -4.835195      2.677033
  C      -9.608472     -3.393234      2.862386
  C      -8.876383     -2.686333      4.014462
  C      -7.413688     -3.126827      4.115705
  C      -1.875801      2.983999      6.700296
  C      -2.372349      1.538770      6.716138
  C      -1.264244      0.579091      7.111941
  O      -1.785623     -0.774558      7.081428
  C      -1.004180     -1.717293      6.486011
  O       0.147213     -1.548805      6.102505
  N      -1.692118     -2.896768      6.393277
  C      -1.125600     -3.976907      5.614367
  C      -1.684124     -5.383768      5.891785
  C      -1.917630     -5.604782      7.404243
  C      -0.635003     -5.408617      8.230979
  C       0.608108     -6.058158      7.577676
  C       0.203628     -7.059776      6.496951
  C      -0.599893     -6.391365      5.372397
  H      -2.764979      4.418779      0.780028
  H      -1.249921      3.584377      0.373489
  H      -2.426048      2.811525      1.455096
  H      -2.525455      1.815341     -0.874510
  H      -2.859005      3.408908     -1.549263
  H      -4.940172      2.133409     -1.380247
  H      -5.009883      3.500193     -0.222570
  H      -4.777250      0.225840      2.434681
  H      -4.776742     -2.198641      0.717601
  H      -5.238699     -2.158772      2.438538
  H      -2.306175     -2.458054      0.108718
  H      -2.349746     -0.809067      0.642697
  H       0.008980     -1.772719      0.576679
  H      -0.446862     -2.864745      1.883071
  H       0.240226     -1.180315      3.309855
  H       0.217360      0.042536      2.037915
  H      -2.116079      0.525870      2.386615
  H      -1.450295      0.339576      4.007638
  H      -2.196808     -2.017685      4.090079
  H      -3.539011     -0.918425      3.909112
  H      -9.931223      0.580341     10.180557
  H      -9.172882     -0.322982     11.510182
  H     -10.941983     -0.241179     11.386446
  H     -10.887539     -1.579955      9.262841
  H     -10.128295     -2.479897     10.585182
  H      -7.860663     -1.782082      9.777704
  H      -8.617893     -0.845315      8.462268
  H      -8.887035     -4.782167      6.965605
  H      -6.997891     -6.000811      6.104535
  H      -6.025727     -4.529451      6.248822
  H      -8.363224     -6.460816      3.965677
  H      -9.266970     -5.206975      4.778395
  H      -9.894914     -5.493774      2.316935
  H      -8.313157     -4.845841      1.897414
  H      -9.468185     -2.829557      1.927900
  H     -10.690204     -3.399955      3.062434
  H      -9.386204     -2.883667      4.969725
  H      -8.912381     -1.595678      3.875786
  H      -6.906062     -2.512227      4.865981
  H      -6.918883     -2.924405      3.154578
  H      -2.681576      3.673764      6.414715
  H      -1.054518      3.115218      5.980051
  H      -1.505551      3.291038      7.689720
  H      -3.215959      1.432973      7.416051
  H      -2.748162      1.254622      5.719191
  H      -0.908560      0.777319      8.135144
  H      -0.405581      0.642728      6.428793
  H      -2.694099     -2.830970      6.543763
  H      -0.051486     -3.975625      5.832467
  H      -1.214028     -3.794875      4.524483
  H      -2.705824     -4.925032      7.757459
  H      -2.299306     -6.626781      7.549825
  H      -0.463815     -4.333363      8.381261
  H      -0.808919     -5.839301      9.228434
  H       1.226141     -6.552195      8.340426
  H       1.245118     -5.282666      7.123149
  H      -0.398084     -7.865273      6.950088
  H       1.090757     -7.546188      6.064658
  H      -1.059409     -7.176409      4.760630
  H       0.079285     -5.846476      4.697678
  N      -4.482518     -3.061222      5.073570
  N      -4.703958     -2.156368      5.848713
  H      -5.525558     -2.322899      6.526039
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.897705059801
  N      -3.149750     -3.582169      2.464402
  C      -2.793032     -4.488825      1.353440
  C      -2.610533     -5.907391      1.858978
  N      -3.744749     -6.294926      2.730258
  C      -4.999567     -6.505542      1.981606
  C      -6.156341     -6.355258      2.940046
  N      -5.985379     -5.132764      3.746728
  Mo     -4.115276     -4.448583      3.963877
  N      -2.980179     -5.558448      5.180376
  C      -3.483997     -6.941434      5.105009
  C      -3.422132     -7.429307      3.647320
  H      -4.523739     -6.975456      5.466567
  H      -2.902822     -7.615875      5.751216
  H      -4.122781     -8.260064      3.482601
  H      -2.416417     -7.794605      3.403034
  H      -7.076829     -6.326549      2.344195
  H      -6.232471     -7.245300      3.594651
  H      -5.066574     -5.727152      1.209137
  H      -5.006862     -7.491043      1.485685
  H      -1.829540     -4.192205      0.915199
  H      -3.534159     -4.437544      0.535274
  H      -1.704800     -5.948323      2.478882
  H      -2.492309     -6.616340      1.020872
  C      -2.191471      3.320999      0.309793
  C      -2.963254      2.684037     -0.844533
  C      -4.454087      2.538934     -0.580370
  O      -4.708494      1.707654      0.584313
  C      -4.667635      0.362035      0.366557
  O      -4.584798     -0.177795     -0.729250
  N      -4.740189     -0.289206      1.565274
  C      -4.535889     -1.709411      1.706938
  C      -3.092832     -2.114234      2.132220
  C      -2.116617     -1.800355      0.979400
  C      -0.656472     -1.851412      1.429329
  C      -0.359287     -0.736207      2.461822
  C      -1.653780     -0.178379      3.069705
  C      -2.643797     -1.301463      3.380978
  C     -10.063772     -0.450943     10.895276
  C     -10.070445     -1.687232      9.996224
  C      -8.785008     -1.788070      9.202087
  O      -8.878913     -2.971515      8.353886
  C      -7.798506     -3.241776      7.597642
  O      -6.762102     -2.560959      7.629007
  N      -8.003152     -4.343856      6.835886
  C      -7.009944     -4.910084      5.946668
  C      -7.230205     -4.623187      4.431512
  C      -8.520014     -5.356814      3.988929
  C      -9.102872     -4.804673      2.685814
  C      -9.626785     -3.368200      2.892091
  C      -8.893800     -2.672135      4.050455
  C      -7.428427     -3.106194      4.140299
  C      -1.875054      2.994881      6.819146
  C      -2.368964      1.548932      6.793558
  C      -1.264053      0.581712      7.180220
  O      -1.786546     -0.770251      7.121939
  C      -1.000711     -1.707692      6.523800
  O       0.148653     -1.532986      6.136761
  N      -1.688574     -2.885800      6.418433
  C      -1.123497     -3.960734      5.631620
  C      -1.691166     -5.366088      5.894517
  C      -1.929451     -5.596312      7.404478
  C      -0.649133     -5.408375      8.236090
  C       0.595439     -6.053598      7.581419
  C       0.194433     -7.047759      6.492597
  C      -0.607559     -6.372418      5.371156
  H      -2.573904      4.327320      0.539101
  H      -1.124232      3.415451      0.065330
  H      -2.272053      2.716688      1.225369
  H      -2.551224      1.689227     -1.078823
  H      -2.849121      3.286817     -1.760374
  H      -4.973241      2.109093     -1.447372
  H      -4.912187      3.503657     -0.321886
  H      -4.717615      0.289008      2.399233
  H      -4.791644     -2.181563      0.747931
  H      -5.225747     -2.089019      2.474997
  H      -2.313826     -2.435081      0.106325
  H      -2.349626     -0.783409      0.633333
  H       0.007298     -1.760096      0.557906
  H      -0.445522     -2.837301      1.876960
  H       0.272059     -1.133773      3.270290
  H       0.208549      0.079359      1.989859
  H      -2.113323      0.555068      2.389041
  H      -1.423681      0.364716      3.997668
  H      -2.163492     -1.996772      4.078849
  H      -3.512951     -0.900050      3.921209
  H      -9.962051      0.472143     10.305361
  H      -9.231845     -0.483517     11.614418
  H     -10.998081     -0.380751     11.467653
  H     -10.922659     -1.647372      9.299744
  H     -10.192329     -2.598410     10.602560
  H      -7.906340     -1.890979      9.855365
  H      -8.634904     -0.909005      8.557064
  H      -8.893973     -4.814386      6.960835
  H      -6.990086     -6.002273      6.091167
  H      -6.032415     -4.523306      6.253596
  H      -8.361910     -6.442692      3.951646
  H      -9.268255     -5.203550      4.783123
  H      -9.904181     -5.462610      2.320136
  H      -8.327381     -4.801158      1.903233
  H      -9.494101     -2.791753      1.964229
  H     -10.707580     -3.383906      3.097104
  H      -9.399481     -2.883485      5.005077
  H      -8.935516     -1.580075      3.925058
  H      -6.920249     -2.499043      4.896021
  H      -6.939284     -2.888983      3.179450
  H      -2.678664      3.690120      6.541059
  H      -1.044131      3.144750      6.113382
  H      -1.518206      3.278020      7.820576
  H      -3.220620      1.424422      7.480711
  H      -2.732167      1.287928      5.785692
  H      -0.917364      0.761786      8.209977
  H      -0.398885      0.657843      6.506886
  H      -2.690274     -2.823049      6.570035
  H      -0.050242     -3.969722      5.855108
  H      -1.205333     -3.766803      4.543227
  H      -2.716872     -4.916226      7.759182
  H      -2.314314     -6.618140      7.542062
  H      -0.476859     -4.335073      8.396924
  H      -0.827085     -5.847211      9.228970
  H       1.211252     -6.553346      8.342238
  H       1.234113     -5.274863      7.134642
  H      -0.406637     -7.857989      6.938468
  H       1.083295     -7.529416      6.058399
  H      -1.065991     -7.152721      4.752846
  H       0.073275     -5.822933      4.701696
  N      -4.487144     -3.031361      5.072318
  N      -4.708389     -2.127216      5.848139
  H      -5.524549     -2.293644      6.531840
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.897137036007
  N      -3.167853     -3.531055      2.481961
  C      -2.802610     -4.413044      1.355487
  C      -2.606547     -5.840047      1.831366
  N      -3.733771     -6.254272      2.699346
  C      -4.988335     -6.469951      1.953518
  C      -6.142966     -6.349141      2.918283
  N      -5.986543     -5.134547      3.739576
  Mo     -4.123652     -4.432522      3.966957
  N      -2.979629     -5.554989      5.163668
  C      -3.471495     -6.940781      5.061459
  C      -3.398434     -7.400656      3.595972
  H      -4.513376     -6.993592      5.414502
  H      -2.888888     -7.622900      5.697984
  H      -4.091841     -8.234876      3.417311
  H      -2.389186     -7.750531      3.345059
  H      -7.064311     -6.322158      2.323902
  H      -6.209678     -7.249954      3.559089
  H      -5.072036     -5.683572      1.191208
  H      -4.984792     -7.448172      1.443517
  H      -1.844336     -4.100493      0.917609
  H      -3.550326     -4.352585      0.543492
  H      -1.696767     -5.887382      2.444748
  H      -2.488661     -6.530545      0.977903
  C      -2.047904      3.109927      0.107023
  C      -2.951150      2.548415     -0.991331
  C      -4.426009      2.528027     -0.621644
  O      -4.655677      1.733936      0.572462
  C      -4.706070      0.384013      0.382223
  O      -4.690587     -0.181260     -0.703522
  N      -4.748052     -0.235289      1.598492
  C      -4.559187     -1.652971      1.766794
  C      -3.113583     -2.054698      2.182154
  C      -2.142214     -1.706945      1.035766
  C      -0.681640     -1.748465      1.485396
  C      -0.402384     -0.645435      2.534158
  C      -1.703372     -0.122957      3.160370
  C      -2.674778     -1.268458      3.449383
  C     -10.015398     -0.386715     10.868246
  C     -10.026005     -1.631501      9.980578
  C      -8.757355     -1.722962      9.158799
  O      -8.847274     -2.922966      8.333169
  C      -7.783194     -3.182734      7.549546
  O      -6.768662     -2.470223      7.522960
  N      -7.973443     -4.320664      6.837985
  C      -6.986998     -4.892157      5.945878
  C      -7.237443     -4.645563      4.428521
  C      -8.515044     -5.417251      4.020510
  C      -9.130043     -4.904741      2.716089
  C      -9.686115     -3.478107      2.904606
  C      -8.953440     -2.742911      4.039511
  C      -7.476388     -3.139488      4.113522
  C      -1.897369      2.972934      6.969568
  C      -2.381681      1.526843      6.871045
  C      -1.285657      0.551243      7.261203
  O      -1.802432     -0.799107      7.154039
  C      -1.000956     -1.723925      6.556532
  O       0.146402     -1.533076      6.172224
  N      -1.681171     -2.904885      6.432348
  C      -1.113299     -3.970329      5.634806
  C      -1.687765     -5.376264      5.878476
  C      -1.925089     -5.622717      7.385189
  C      -0.645111     -5.448330      8.219377
  C       0.601123     -6.077690      7.553335
  C       0.204516     -7.059823      6.452166
  C      -0.604503     -6.375585      5.341311
  H      -2.333364      4.140574      0.367497
  H      -0.997042      3.122737     -0.213765
  H      -2.110116      2.502744      1.023872
  H      -2.640188      1.526836     -1.263718
  H      -2.857660      3.152792     -1.909031
  H      -5.039133      2.130105     -1.441012
  H      -4.784477      3.529833     -0.346985
  H      -4.682201      0.364380      2.414519
  H      -4.827047     -2.142467      0.818929
  H      -5.243964     -2.012411      2.549774
  H      -2.329088     -2.329280      0.151998
  H      -2.385598     -0.686560      0.706763
  H      -0.018658     -1.632463      0.616133
  H      -0.453848     -2.739721      1.913601
  H       0.245198     -1.041909      3.330933
  H       0.142709      0.190785      2.071672
  H      -2.181750      0.617356      2.499144
  H      -1.480081      0.408773      4.095957
  H      -2.176651     -1.971972      4.126506
  H      -3.552890     -0.897920      3.998349
  H      -9.941131      0.532598     10.267634
  H      -9.165703     -0.401416     11.567100
  H     -10.936204     -0.324425     11.463003
  H     -10.893931     -1.609370      9.303260
  H     -10.121769     -2.538525     10.598207
  H      -7.863431     -1.801121      9.795090
  H      -8.635368     -0.851079      8.498153
  H      -8.850781     -4.806236      6.995541
  H      -6.942888     -5.979537      6.118785
  H      -6.011499     -4.478115      6.222497
  H      -8.332150     -6.499834      4.002394
  H      -9.255096     -5.266675      4.823109
  H      -9.920273     -5.587971      2.373470
  H      -8.365837     -4.897162      1.922497
  H      -9.583258     -2.915924      1.964206
  H     -10.762782     -3.518175      3.128119
  H      -9.440879     -2.949239      5.004882
  H      -9.023700     -1.654799      3.894647
  H      -6.968693     -2.506328      4.847023
  H      -7.010727     -2.930977      3.138877
  H      -2.696586      3.674917      6.696226
  H      -1.043984      3.154177      6.298243
  H      -1.574114      3.217002      7.992543
  H      -3.255473      1.371406      7.523508
  H      -2.708272      1.302169      5.842672
  H      -0.972154      0.704270      8.305968
  H      -0.399698      0.647849      6.618661
  H      -2.683820     -2.847225      6.575872
  H      -0.041087     -3.989880      5.864613
  H      -1.187417     -3.759458      4.548976
  H      -2.710175     -4.942214      7.744906
  H      -2.313447     -6.644514      7.511077
  H      -0.473310     -4.379487      8.404591
  H      -0.824121     -5.908720      9.201777
  H       1.221209     -6.584288      8.306147
  H       1.235393     -5.289195      7.117127
  H      -0.389351     -7.881230      6.887859
  H       1.096026     -7.528791      6.009358
  H      -1.061344     -7.149237      4.714009
  H       0.072379     -5.814760      4.676992
  N      -4.511507     -3.042448      5.104881
  N      -4.742633     -2.156132      5.898438
  H      -5.544990     -2.346143      6.587955
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.897945213950
  N      -3.153152     -3.537822      2.487858
  C      -2.785641     -4.426991      1.367357
  C      -2.603288     -5.853528      1.850184
  N      -3.739452     -6.255293      2.712404
  C      -4.993154     -6.456471      1.959974
  C      -6.152120     -6.323350      2.918721
  N      -5.984720     -5.114662      3.746767
  Mo     -4.116756     -4.428063      3.974080
  N      -2.980935     -5.554818      5.173928
  C      -3.483567     -6.937209      5.077545
  C      -3.418543     -7.403243      3.612961
  H      -4.524889     -6.979882      5.433460
  H      -2.904945     -7.621690      5.715227
  H      -4.122316     -8.229308      3.437605
  H      -2.414070     -7.766998      3.362376
  H      -7.070389     -6.282824      2.319883
  H      -6.233129     -7.225386      3.556018
  H      -5.063278     -5.668170      1.197953
  H      -4.998353     -7.434197      1.448828
  H      -1.822487     -4.122134      0.934712
  H      -3.527070     -4.365739      0.549744
  H      -1.697940     -5.906067      2.469698
  H      -2.485600     -6.548005      0.999930
  C      -2.107750      3.150602      0.045756
  C      -2.961886      2.538610     -1.064027
  C      -4.443583      2.467958     -0.728034
  O      -4.674636      1.689450      0.476888
  C      -4.678894      0.335298      0.311569
  O      -4.645914     -0.248069     -0.764204
  N      -4.745397     -0.265497      1.536593
  C      -4.544398     -1.679043      1.729481
  C      -3.103132     -2.064311      2.177477
  C      -2.110286     -1.719730      1.048461
  C      -0.659374     -1.746881      1.529570
  C      -0.408477     -0.633993      2.575681
  C      -1.725164     -0.114587      3.169652
  C      -2.695393     -1.264034      3.447178
  C     -10.058409     -0.498955     10.939216
  C     -10.071709     -1.717720     10.016458
  C      -8.779978     -1.819221      9.232801
  O      -8.874185     -2.992567      8.370586
  C      -7.794323     -3.254648      7.609879
  O      -6.766682     -2.561216      7.628159
  N      -7.996336     -4.357164      6.847428
  C      -7.007356     -4.914792      5.948825
  C      -7.230975     -4.615591      4.435748
  C      -8.520737     -5.344312      3.987934
  C      -9.103697     -4.780678      2.689786
  C      -9.625725     -3.345307      2.908855
  C      -8.892443     -2.659826      4.073949
  C      -7.427138     -3.095724      4.159197
  C      -1.857748      2.986197      6.957308
  C      -2.356417      1.546205      6.842798
  C      -1.272819      0.555681      7.229480
  O      -1.804478     -0.787591      7.109159
  C      -1.006889     -1.716455      6.512986
  O       0.150917     -1.538764      6.154502
  N      -1.688256     -2.897404      6.398008
  C      -1.112324     -3.975785      5.624220
  C      -1.688609     -5.377983      5.886217
  C      -1.925934     -5.607635      7.396167
  C      -0.643821     -5.432209      8.227364
  C       0.597729     -6.077021      7.567307
  C       0.193945     -7.066811      6.475678
  C      -0.611871     -6.389230      5.358253
  H      -2.436654      4.174002      0.282176
  H      -1.050438      3.196871     -0.249812
  H      -2.170660      2.556523      0.970306
  H      -2.606924      1.525451     -1.310959
  H      -2.868073      3.131290     -1.989216
  H      -5.021179      2.031433     -1.553719
  H      -4.846153      3.460504     -0.482893
  H      -4.706100      0.346999      2.345148
  H      -4.788965     -2.183528      0.783828
  H      -5.241365     -2.035334      2.503540
  H      -2.274109     -2.350912      0.166236
  H      -2.353358     -0.703702      0.706482
  H       0.021203     -1.633592      0.673640
  H      -0.435005     -2.732945      1.970653
  H       0.223265     -1.020970      3.389343
  H       0.142335      0.201705      2.119048
  H      -2.192240      0.618016      2.492294
  H      -1.524552      0.425126      4.106271
  H      -2.206960     -1.958515      4.141070
  H      -3.586917     -0.894535      3.974296
  H      -9.941166      0.434156     10.367956
  H      -9.232787     -0.555315     11.664231
  H     -10.996338     -0.428922     11.505651
  H     -10.916553     -1.653952      9.312949
  H     -10.210368     -2.638686     10.604364
  H      -7.909097     -1.938730      9.894062
  H      -8.614869     -0.932968      8.601705
  H      -8.886262     -4.829594      6.971005
  H      -6.986989     -6.008071      6.085105
  H      -6.028328     -4.530381      6.253725
  H      -8.363917     -6.430097      3.941602
  H      -9.268654     -5.197987      4.783707
  H      -9.906011     -5.433904      2.317947
  H      -8.328220     -4.771775      1.907237
  H      -9.493350     -2.761017      1.985911
  H     -10.706430     -3.362867      3.114700
  H      -9.399602     -2.879536      5.025811
  H      -8.933201     -1.566744      3.957892
  H      -6.915087     -2.496145      4.918153
  H      -6.940362     -2.872204      3.198075
  H      -2.647573      3.698971      6.684473
  H      -0.998368      3.164381      6.293360
  H      -1.538983      3.217862      7.984600
  H      -3.235282      1.393774      7.489005
  H      -2.679586      1.334383      5.810576
  H      -0.960983      0.696859      8.276502
  H      -0.383928      0.646957      6.589976
  H      -2.692427     -2.836387      6.530386
  H      -0.042157     -3.989682      5.862039
  H      -1.178965     -3.783596      4.534482
  H      -2.706604     -4.919273      7.750056
  H      -2.319913     -6.625853      7.533406
  H      -0.465144     -4.362140      8.400074
  H      -0.824482     -5.880220      9.215536
  H       1.213903     -6.581215      8.324950
  H       1.237906     -5.297673      7.123685
  H      -0.404655     -7.879953      6.919956
  H       1.082177     -7.545669      6.037037
  H      -1.074718     -7.167277      4.740787
  H       0.067237     -5.840509      4.686199
  N      -4.492047     -3.029374      5.105566
  N      -4.714927     -2.137935      5.895425
  H      -5.552557     -2.295624      6.550088
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.897785197799
  N      -3.155256     -3.574451      2.475969
  C      -2.807260     -4.473043      1.356066
  C      -2.617897     -5.895231      1.849546
  N      -3.742440     -6.290125      2.729284
  C      -5.004336     -6.496273      1.991562
  C      -6.153857     -6.350293      2.959575
  N      -5.974916     -5.133675      3.772774
  Mo     -4.103194     -4.452212      3.979784
  N      -2.950179     -5.567202      5.174621
  C      -3.451211     -6.950927      5.096275
  C      -3.408874     -7.430736      3.634726
  H      -4.486663     -6.990776      5.469327
  H      -2.861677     -7.628037      5.732018
  H      -4.115615     -8.257502      3.476707
  H      -2.408589     -7.798708      3.372622
  H      -7.077821     -6.313239      2.368691
  H      -6.230902     -7.244596      3.607988
  H      -5.078340     -5.714238      1.223132
  H      -5.017297     -7.478926      1.489805
  H      -1.848879     -4.172235      0.909724
  H      -3.557038     -4.418560      0.545820
  H      -1.705368     -5.941602      2.458892
  H      -2.509442     -6.597359      1.004385
  C      -2.209728      3.251984      0.093878
  C      -3.054373      2.610627     -1.004919
  C      -4.528323      2.484136     -0.649406
  O      -4.724709      1.690635      0.553585
  C      -4.709917      0.338402      0.373823
  O      -4.696642     -0.232334     -0.709225
  N      -4.752861     -0.280060      1.591789
  C      -4.552592     -1.698009      1.760542
  C      -3.100284     -2.104153      2.154386
  C      -2.143047     -1.787011      0.986595
  C      -0.677213     -1.848381      1.415168
  C      -0.358730     -0.732560      2.439424
  C      -1.640402     -0.177257      3.075779
  C      -2.627291     -1.300388      3.399346
  C     -10.114750     -0.343875     10.794915
  C     -10.119557     -1.589734      9.909309
  C      -8.808762     -1.731519      9.164626
  O      -8.898774     -2.926181      8.332693
  C      -7.807885     -3.215237      7.598746
  O      -6.772917     -2.532820      7.625155
  N      -8.009615     -4.325435      6.847651
  C      -7.014192     -4.900427      5.966909
  C      -7.218572     -4.613813      4.448637
  C      -8.509112     -5.336304      3.991699
  C      -9.068485     -4.783276      2.678617
  C      -9.579039     -3.339830      2.871351
  C      -8.857662     -2.647587      4.039063
  C      -7.397998     -3.094867      4.152907
  C      -1.921188      2.956530      7.127967
  C      -2.400272      1.508889      7.028644
  C      -1.276018      0.533559      7.330595
  O      -1.791214     -0.817325      7.222339
  C      -0.999985     -1.727453      6.589969
  O       0.145672     -1.529786      6.203179
  N      -1.675210     -2.909675      6.457333
  C      -1.106894     -3.957903      5.637803
  C      -1.654044     -5.376449      5.876072
  C      -1.870428     -5.641594      7.383932
  C      -0.582092     -5.456388      8.203924
  C       0.662675     -6.069082      7.519585
  C       0.262322     -7.043820      6.413380
  C      -0.565989     -6.358441      5.317099
  H      -2.568761      4.264150      0.334703
  H      -1.157923      3.333067     -0.213880
  H      -2.242405      2.657790      1.017969
  H      -2.666943      1.610258     -1.253743
  H      -2.991095      3.204480     -1.931689
  H      -5.099736      2.033193     -1.471891
  H      -4.963530      3.460275     -0.394942
  H      -4.693025      0.320562      2.408394
  H      -4.836313     -2.190265      0.820248
  H      -5.223758     -2.057319      2.555383
  H      -2.355931     -2.416950      0.113978
  H      -2.374534     -0.766489      0.650407
  H      -0.024050     -1.763951      0.534982
  H      -0.467655     -2.835067      1.861461
  H       0.293249     -1.127495      3.232429
  H       0.194494      0.084816      1.953253
  H      -2.110328      0.562474      2.408811
  H      -1.391764      0.361185      4.001858
  H      -2.132108     -2.000327      4.082573
  H      -3.487096     -0.902678      3.956164
  H      -9.968447      0.569446     10.199541
  H      -9.310748     -0.388796     11.544522
  H     -11.067173     -0.244052     11.331920
  H     -10.944249     -1.536569      9.181189
  H     -10.286962     -2.490437     10.520279
  H      -7.957273     -1.844573      9.851651
  H      -8.613881     -0.866634      8.512941
  H      -8.905676     -4.788064      6.964317
  H      -7.004936     -5.992422      6.113714
  H      -6.036012     -4.520890      6.280719
  H      -8.361362     -6.424001      3.959987
  H      -9.266162     -5.173394      4.775294
  H      -9.872239     -5.433697      2.304996
  H      -8.282486     -4.792820      1.906580
  H      -9.424779     -2.768220      1.943947
  H     -10.663067     -3.342556      3.058933
  H      -9.380194     -2.851265      4.986011
  H      -8.887025     -1.555520      3.909915
  H      -6.896496     -2.491998      4.916409
  H      -6.891160     -2.882557      3.199963
  H      -2.738893      3.657231      6.911649
  H      -1.109572      3.157567      6.412981
  H      -1.542894      3.183902      8.135802
  H      -3.232237      1.333134      7.728631
  H      -2.786813      1.303374      6.016267
  H      -0.897436      0.666316      8.356562
  H      -0.433603      0.649426      6.634334
  H      -2.675915     -2.863735      6.622353
  H      -0.031352     -3.959760      5.848394
  H      -1.205121     -3.738578      4.555564
  H      -2.660529     -4.977414      7.761624
  H      -2.242320     -6.670424      7.504660
  H      -0.421298     -4.385141      8.389663
  H      -0.742430     -5.921459      9.188105
  H       1.293984     -6.578433      8.261180
  H       1.286200     -5.271907      7.084306
  H      -0.318885     -7.873968      6.848658
  H       1.153115     -7.500530      5.956813
  H      -1.023102     -7.133547      4.691461
  H       0.096256     -5.787034      4.647192
  N      -4.464129     -3.047479      5.107930
  N      -4.676338     -2.154187      5.898394
  H      -5.482864     -2.328530      6.589225
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.898214453126
  N      -3.164170     -3.539491      2.489543
  C      -2.796133     -4.433052      1.371932
  C      -2.610752     -5.857233      1.860801
  N      -3.745514     -6.258459      2.724703
  C      -4.999055     -6.464074      1.973307
  C      -6.157739     -6.327902      2.931934
  N      -5.991385     -5.114592      3.753198
  Mo     -4.124114     -4.427078      3.979915
  N      -2.978826     -5.545749      5.179212
  C      -3.479125     -6.929077      5.091658
  C      -3.421239     -7.402638      3.628868
  H      -4.518220     -6.971300      5.454214
  H      -2.895328     -7.608878      5.729757
  H      -4.125966     -8.229115      3.460273
  H      -2.418081     -7.768700      3.375664
  H      -7.076264     -6.292073      2.333247
  H      -6.236782     -7.226059      3.574880
  H      -5.069160     -5.678277      1.208410
  H      -5.003595     -7.443924      1.466075
  H      -1.832616     -4.127823      0.940084
  H      -3.535249     -4.376926      0.552023
  H      -1.705678     -5.905314      2.481021
  H      -2.490686     -6.554767      1.013400
  C      -2.150783      3.180480      0.001061
  C      -2.971347      2.529313     -1.110653
  C      -4.456864      2.430952     -0.797479
  O      -4.698793      1.670409      0.417821
  C      -4.685085      0.314090      0.273686
  O      -4.623067     -0.284316     -0.792554
  N      -4.760551     -0.272943      1.505697
  C      -4.554229     -1.684318      1.714047
  C      -3.114761     -2.068234      2.170799
  C      -2.113937     -1.735446      1.045058
  C      -0.666661     -1.776559      1.535524
  C      -0.408705     -0.661778      2.578275
  C      -1.723610     -0.123289      3.158729
  C      -2.709234     -1.259413      3.436366
  C     -10.078381     -0.471228     10.908075
  C     -10.091807     -1.694974      9.992213
  C      -8.792681     -1.811813      9.223094
  O      -8.890650     -2.985944      8.362954
  C      -7.808724     -3.256231      7.607975
  O      -6.771087     -2.578436      7.641025
  N      -8.015149     -4.357319      6.844409
  C      -7.024680     -4.920476      5.950986
  C      -7.238353     -4.613215      4.438522
  C      -8.527059     -5.334721      3.976346
  C      -9.091748     -4.765650      2.672499
  C      -9.609892     -3.328318      2.888073
  C      -8.891472     -2.651099      4.066385
  C      -7.428652     -3.090094      4.172009
  C      -1.851263      2.976634      7.086345
  C      -2.341344      1.532709      6.986105
  C      -1.225592      0.548919      7.289674
  O      -1.754742     -0.796707      7.188298
  C      -0.972818     -1.720316      6.564384
  O       0.171457     -1.535299      6.167820
  N      -1.662569     -2.895264      6.440957
  C      -1.112777     -3.956481      5.625919
  C      -1.679519     -5.364631      5.878105
  C      -1.896318     -5.612284      7.388769
  C      -0.604229     -5.437719      8.205077
  C       0.631247     -6.070668      7.522765
  C       0.216372     -7.051351      6.427163
  C      -0.606048     -6.366181      5.326335
  H      -2.504795      4.200925      0.212570
  H      -1.089678      3.243701     -0.277436
  H      -2.217506      2.603719      0.934894
  H      -2.590542      1.519635     -1.330778
  H      -2.873368      3.106190     -2.045139
  H      -5.009806      1.967265     -1.625409
  H      -4.885425      3.418866     -0.579444
  H      -4.732286      0.348580      2.308189
  H      -4.796580     -2.197745      0.773227
  H      -5.252314     -2.034521      2.489325
  H      -2.279971     -2.366872      0.163449
  H      -2.345004     -0.717477      0.700764
  H       0.021189     -1.676563      0.683804
  H      -0.459576     -2.762762      1.984107
  H       0.211193     -1.052625      3.398781
  H       0.156536      0.164271      2.121537
  H      -2.174288      0.611622      2.473096
  H      -1.523140      0.417310      4.095424
  H      -2.235564     -1.952969      4.141067
  H      -3.600093     -0.874926      3.952707
  H      -9.946477      0.457249     10.332955
  H      -9.261838     -0.530165     11.642993
  H     -11.022207     -0.389735     11.463079
  H     -10.928413     -1.627958      9.279028
  H     -10.245071     -2.611322     10.583431
  H      -7.929845     -1.937826      9.893552
  H      -8.612399     -0.929474      8.590799
  H      -8.910561     -4.821427      6.960018
  H      -7.011859     -6.014183      6.084169
  H      -6.045293     -4.542032      6.263056
  H      -8.375440     -6.421268      3.930210
  H      -9.282413     -5.185174      4.764408
  H      -9.892343     -5.414641      2.289710
  H      -8.306674     -4.758582      1.899526
  H      -9.459595     -2.741401      1.969599
  H     -10.693700     -3.340142      3.076647
  H      -9.411844     -2.874053      5.010418
  H      -8.928141     -1.557257      3.955618
  H      -6.933226     -2.498921      4.948281
  H      -6.922847     -2.855334      3.224066
  H      -2.663384      3.683945      6.870535
  H      -1.037244      3.171517      6.372261
  H      -1.471890      3.200472      8.094629
  H      -3.175656      1.362614      7.684922
  H      -2.727969      1.329901      5.973868
  H      -0.844743      0.682463      8.314732
  H      -0.382946      0.654121      6.592046
  H      -2.661933     -2.834941      6.607609
  H      -0.036245     -3.972761      5.831788
  H      -1.212455     -3.743533      4.542572
  H      -2.676241     -4.933117      7.760958
  H      -2.282270     -6.634476      7.520218
  H      -0.428962     -4.367745      8.384191
  H      -0.769047     -5.895258      9.191995
  H       1.259237     -6.579667      8.267385
  H       1.262243     -5.284716      7.077901
  H      -0.373875     -7.870112      6.871870
  H       1.100323     -7.523189      5.972673
  H      -1.075042     -7.140870      4.708977
  H       0.062081     -5.809902      4.649532
  N      -4.500703     -3.030549      5.112795
  N      -4.722335     -2.142860      5.907530
  H      -5.546819     -2.314256      6.575135
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.898048474297
  N      -3.165603     -3.514628      2.495933
  C      -2.800426     -4.397506      1.369281
  C      -2.619370     -5.828057      1.840482
  N      -3.752935     -6.235879      2.702975
  C      -5.010374     -6.430049      1.955748
  C      -6.164430     -6.300089      2.920957
  N      -5.992946     -5.093854      3.752153
  Mo     -4.121880     -4.416927      3.979731
  N      -2.971656     -5.551459      5.158220
  C      -3.473920     -6.933579      5.060407
  C      -3.429096     -7.391485      3.592253
  H      -4.510750     -6.979505      5.429059
  H      -2.887094     -7.621299      5.686955
  H      -4.141915     -8.210617      3.421259
  H      -2.431227     -7.762276      3.326216
  H      -7.084486     -6.256076      2.325407
  H      -6.244529     -7.204210      3.555436
  H      -5.082987     -5.637428      1.198520
  H      -5.020375     -7.404762      1.438919
  H      -1.837184     -4.091123      0.938165
  H      -3.542020     -4.330164      0.552295
  H      -1.712190     -5.887412      2.456496
  H      -2.505258     -6.515524      0.984032
  C      -2.079980      3.055796     -0.133769
  C      -2.931572      2.419063     -1.231503
  C      -4.416297      2.373591     -0.904991
  O      -4.664192      1.645394      0.327680
  C      -4.674590      0.286187      0.216265
  O      -4.615929     -0.339364     -0.834482
  N      -4.759915     -0.267531      1.462722
  C      -4.556212     -1.672619      1.705630
  C      -3.122454     -2.040360      2.188999
  C      -2.103921     -1.684839      1.086608
  C      -0.667085     -1.712267      1.607954
  C      -0.446720     -0.601207      2.662814
  C      -1.780279     -0.085608      3.222858
  C      -2.755957     -1.237421      3.469669
  C     -10.088165     -0.519541     10.950618
  C     -10.095004     -1.735228     10.023749
  C      -8.793661     -1.840707      9.256654
  O      -8.883721     -3.009606      8.388045
  C      -7.802380     -3.266370      7.626955
  O      -6.771943     -2.577698      7.654617
  N      -8.002510     -4.366802      6.860461
  C      -7.012994     -4.916828      5.958054
  C      -7.236288     -4.598357      4.449455
  C      -8.528100     -5.315268      3.990635
  C      -9.095366     -4.740860      2.690501
  C      -9.610883     -3.303839      2.913687
  C      -8.893217     -2.635244      4.097476
  C      -7.429578     -3.072581      4.200340
  C      -1.843544      2.977386      7.187474
  C      -2.350035      1.546969      7.007308
  C      -1.258303      0.534280      7.300062
  O      -1.804931     -0.797577      7.130591
  C      -1.008624     -1.715762      6.516552
  O       0.153957     -1.535627      6.175363
  N      -1.690763     -2.893817      6.378085
  C      -1.110530     -3.964579      5.596834
  C      -1.673580     -5.372588      5.859054
  C      -1.894480     -5.609000      7.370644
  C      -0.605356     -5.425516      8.189212
  C       0.634349     -6.059335      7.515360
  C       0.227250     -7.048755      6.424717
  C      -0.596274     -6.375777      5.317258
  H      -2.400176      4.089054      0.069463
  H      -1.019932      3.082511     -0.421844
  H      -2.156692      2.490283      0.807711
  H      -2.585120      1.395434     -1.445311
  H      -2.825738      2.983330     -2.172962
  H      -4.990818      1.909502     -1.717641
  H      -4.812698      3.378199     -0.702465
  H      -4.734300      0.374801      2.248487
  H      -4.783467     -2.206863      0.772039
  H      -5.264235     -2.008690      2.478515
  H      -2.242988     -2.310008      0.196353
  H      -2.340001     -0.666412      0.746740
  H       0.038054     -1.597622      0.772330
  H      -0.456266     -2.699386      2.053723
  H       0.164573     -0.988403      3.491940
  H       0.113574      0.236826      2.222259
  H      -2.228564      0.650491      2.536170
  H      -1.606296      0.449832      4.167671
  H      -2.285559     -1.929435      4.178596
  H      -3.665279     -0.871730      3.968545
  H      -9.958326      0.414777     10.383977
  H      -9.272953     -0.582263     11.686813
  H     -11.033404     -0.446414     11.504413
  H     -10.930031     -1.664963      9.309206
  H     -10.246349     -2.657405     10.606639
  H      -7.932256     -1.968532      9.928854
  H      -8.615171     -0.952237      8.632303
  H      -8.895020     -4.836577      6.974819
  H      -6.992935     -6.011354      6.083200
  H      -6.034076     -4.534072      6.266957
  H      -8.379482     -6.402026      3.940925
  H      -9.280179     -5.166740      4.782279
  H      -9.898102     -5.386925      2.307263
  H      -8.312082     -4.732483      1.915644
  H      -9.458739     -2.711544      1.998850
  H     -10.695021     -3.315141      3.101048
  H      -9.413647     -2.866138      5.039804
  H      -8.931241     -1.540606      3.995321
  H      -6.937391     -2.489642      4.984444
  H      -6.922727     -2.825225      3.256095
  H      -2.638479      3.705580      6.977490
  H      -1.002863      3.190945      6.510079
  H      -1.495274      3.150943      8.216669
  H      -3.207742      1.358194      7.672233
  H      -2.707290      1.394612      5.976345
  H      -0.904101      0.621420      8.339655
  H      -0.394669      0.654026      6.631333
  H      -2.695503     -2.835463      6.509585
  H      -0.038706     -3.969915      5.827837
  H      -1.186335     -3.769295      4.508315
  H      -2.676702     -4.927705      7.734509
  H      -2.278883     -6.630624      7.508998
  H      -0.433086     -4.354575      8.362389
  H      -0.772549     -5.876762      9.178260
  H       1.260898     -6.562019      8.265467
  H       1.265183     -5.274221      7.068518
  H      -0.359897     -7.868006      6.873044
  H       1.114915     -7.518859      5.975509
  H      -1.061338     -7.157108      4.705880
  H       0.070657     -5.822466      4.636690
  N      -4.481476     -3.037234      5.138530
  N      -4.689941     -2.163600      5.952009
  H      -5.492199     -2.353010      6.639573
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.898447274796
  N      -3.167899     -3.515911      2.499766
  C      -2.799145     -4.401142      1.376015
  C      -2.615693     -5.830009      1.851998
  N      -3.750825     -6.238012      2.711944
  C      -5.005110     -6.435175      1.959851
  C      -6.162930     -6.304826      2.920210
  N      -5.994541     -5.097895      3.750656
  Mo     -4.126005     -4.416956      3.983325
  N      -2.973026     -5.544611      5.166272
  C      -3.472833     -6.927753      5.072153
  C      -3.427713     -7.390890      3.605112
  H      -4.509411     -6.974042      5.441501
  H      -2.884650     -7.612153      5.701123
  H      -4.140984     -8.209990      3.436504
  H      -2.430039     -7.763655      3.340614
  H      -7.081068     -6.261947      2.321336
  H      -6.244464     -7.208031      3.555693
  H      -5.075014     -5.643619      1.201134
  H      -5.012241     -7.410812      1.444601
  H      -1.835005     -4.093667      0.947275
  H      -3.537708     -4.337808      0.556026
  H      -1.710372     -5.885716      2.471040
  H      -2.497329     -6.519622      0.997873
  C      -2.117637      3.074029     -0.197685
  C      -2.983003      2.421929     -1.274845
  C      -4.461013      2.363286     -0.920179
  O      -4.681860      1.641681      0.322167
  C      -4.685947      0.281810      0.219344
  O      -4.647950     -0.349792     -0.828788
  N      -4.761952     -0.265445      1.469412
  C      -4.560447     -1.670538      1.716909
  C      -3.123293     -2.043059      2.187203
  C      -2.111756     -1.699813      1.074352
  C      -0.671190     -1.738497      1.583754
  C      -0.431379     -0.623967      2.630520
  C      -1.756015     -0.093046      3.197324
  C      -2.739657     -1.234844      3.459200
  C     -10.092924     -0.496644     10.915849
  C     -10.103343     -1.715944      9.993888
  C      -8.794709     -1.839735      9.242117
  O      -8.889260     -3.010752      8.377222
  C      -7.803989     -3.280941      7.626805
  O      -6.767468     -2.601771      7.660849
  N      -8.012036     -4.375510      6.854041
  C      -7.024396     -4.929565      5.952074
  C      -7.239089     -4.602058      4.443930
  C      -8.530789     -5.311956      3.973533
  C      -9.087925     -4.729239      2.672657
  C      -9.597577     -3.290342      2.898320
  C      -8.884878     -2.630053      4.089574
  C      -7.423946     -3.074269      4.200372
  C      -1.819623      2.969885      7.283431
  C      -2.327046      1.539884      7.102954
  C      -1.227065      0.526834      7.363110
  O      -1.776518     -0.804290      7.196802
  C      -0.987328     -1.721181      6.571833
  O       0.170356     -1.539527      6.214755
  N      -1.678393     -2.891939      6.419281
  C      -1.112980     -3.951677      5.612966
  C      -1.672956     -5.363402      5.863853
  C      -1.887230     -5.613754      7.374258
  C      -0.595598     -5.430651      8.189068
  C       0.643827     -6.055337      7.506132
  C       0.235855     -7.037089      6.408981
  C      -0.594629     -6.358652      5.310016
  H      -2.443134      4.105715      0.004964
  H      -1.063338      3.108313     -0.505462
  H      -2.171907      2.514480      0.748175
  H      -2.630493      1.400358     -1.487755
  H      -2.899903      2.980581     -2.221855
  H      -5.045045      1.887482     -1.719261
  H      -4.864350      3.365226     -0.718504
  H      -4.725832      0.380670      2.251836
  H      -4.801263     -2.208664      0.789268
  H      -5.260847     -1.999431      2.499804
  H      -2.264381     -2.326801      0.187553
  H      -2.341811     -0.680436      0.733493
  H       0.028396     -1.635751      0.741983
  H      -0.467682     -2.725167      2.033879
  H       0.181736     -1.012960      3.457228
  H       0.133975      0.206073      2.181262
  H      -2.201791      0.643745      2.509843
  H      -1.569585      0.445163      4.138200
  H      -2.269095     -1.926030      4.168504
  H      -3.641058     -0.858200      3.963505
  H      -9.945445      0.433609     10.347076
  H      -9.287212     -0.565845     11.661823
  H     -11.043660     -0.410031     11.458153
  H     -10.929324     -1.638895      9.269524
  H     -10.272210     -2.633831     10.578590
  H      -7.942404     -1.975046      9.924350
  H      -8.598849     -0.956136      8.616196
  H      -8.909752     -4.836843      6.962052
  H      -7.014280     -6.024848      6.071557
  H      -6.043530     -4.556991      6.266919
  H      -8.385919     -6.399059      3.919303
  H      -9.287035     -5.164270      4.761217
  H      -9.891747     -5.369953      2.282772
  H      -8.300474     -4.722069      1.902026
  H      -9.435748     -2.695005      1.987158
  H     -10.683053     -3.296452      3.077744
  H      -9.412257     -2.862607      5.027509
  H      -8.917520     -1.534800      3.991959
  H      -6.934626     -2.497037      4.990820
  H      -6.909085     -2.824522      3.261064
  H      -2.620030      3.697959      7.094767
  H      -0.993787      3.190351      6.590387
  H      -1.450738      3.136599      8.306545
  H      -3.169537      1.343849      7.785003
  H      -2.706927      1.395504      6.078418
  H      -0.847627      0.607172      8.394347
  H      -0.380096      0.652191      6.674250
  H      -2.680744     -2.830903      6.566362
  H      -0.038213     -3.960681      5.829154
  H      -1.203734     -3.740823      4.528424
  H      -2.671033     -4.939267      7.747098
  H      -2.266484     -6.638381      7.505433
  H      -0.427138     -4.359866      8.368135
  H      -0.756832     -5.888508      9.176202
  H       1.274114     -6.562587      8.250025
  H       1.271059     -5.264923      7.063714
  H      -0.346593     -7.861895      6.853049
  H       1.123460     -7.500368      5.952686
  H      -1.059809     -7.137548      4.695481
  H       0.067119     -5.798294      4.630147
  N      -4.498043     -3.037289      5.138192
  N      -4.715537     -2.164652      5.950541
  H      -5.541400     -2.343845      6.612990
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.898472405067
  N      -3.178617     -3.512153      2.513615
  C      -2.808071     -4.396698      1.389157
  C      -2.622055     -5.825323      1.865005
  N      -3.755753     -6.236052      2.725436
  C      -5.009806     -6.436119      1.973414
  C      -6.168015     -6.307548      2.933830
  N      -6.000980     -5.100547      3.763929
  Mo     -4.133886     -4.415677      3.996828
  N      -2.975430     -5.539642      5.177479
  C      -3.473041     -6.923258      5.085945
  C      -3.428402     -7.387640      3.619185
  H      -4.508723     -6.970213      5.457685
  H      -2.882048     -7.605701      5.714599
  H      -4.138020     -8.209879      3.451147
  H      -2.429039     -7.756528      3.354955
  H      -7.086733     -6.266502      2.335444
  H      -6.247595     -7.210324      3.570166
  H      -5.080391     -5.644046      1.215016
  H      -5.014729     -7.411775      1.458147
  H      -1.843382     -4.087322      0.962812
  H      -3.544459     -4.334055      0.567307
  H      -1.716861     -5.879223      2.484453
  H      -2.501601     -6.514603      1.010950
  C      -2.155532      3.093771     -0.192728
  C      -2.987822      2.422208     -1.283360
  C      -4.471730      2.340704     -0.957430
  O      -4.710269      1.627773      0.287164
  C      -4.690591      0.267458      0.197981
  O      -4.622226     -0.373118     -0.843133
  N      -4.777583     -0.271118      1.451707
  C      -4.570029     -1.674235      1.709463
  C      -3.137663     -2.040170      2.200746
  C      -2.108208     -1.692956      1.105733
  C      -0.676616     -1.734438      1.639805
  C      -0.453233     -0.625734      2.696969
  C      -1.787054     -0.091057      3.237340
  C      -2.777787     -1.230834      3.479804
  C     -10.153529     -0.514371     10.905687
  C     -10.159110     -1.732332      9.982218
  C      -8.843117     -1.860788      9.244194
  O      -8.935562     -3.027133      8.373464
  C      -7.843082     -3.298454      7.634294
  O      -6.800699     -2.629992      7.692112
  N      -8.047397     -4.386533      6.851615
  C      -7.050906     -4.939412      5.958488
  C      -7.248405     -4.603040      4.449895
  C      -8.536454     -5.306656      3.960874
  C      -9.072092     -4.718882      2.653312
  C      -9.579843     -3.278583      2.874415
  C      -8.883377     -2.624230      4.078121
  C      -7.425816     -3.073194      4.211209
  C      -1.720346      2.980783      7.254951
  C      -2.242595      1.553090      7.100433
  C      -1.140907      0.534304      7.328231
  O      -1.705213     -0.793952      7.191067
  C      -0.933479     -1.724934      6.565707
  O       0.217250     -1.553979      6.182045
  N      -1.642870     -2.885444      6.418940
  C      -1.104783     -3.947621      5.597161
  C      -1.667471     -5.356890      5.859026
  C      -1.864496     -5.602754      7.372741
  C      -0.562304     -5.425180      8.172435
  C       0.665877     -6.054692      7.474145
  C       0.239067     -7.038431      6.385914
  C      -0.601436     -6.359031      5.294982
  H      -2.503475      4.120024     -0.000103
  H      -1.096601      3.146258     -0.481438
  H      -2.216987      2.537522      0.753826
  H      -2.614189      1.405944     -1.483415
  H      -2.894407      2.978243     -2.230874
  H      -5.031353      1.848882     -1.764466
  H      -4.895254      3.337709     -0.773815
  H      -4.757240      0.380450      2.230430
  H      -4.797238     -2.215822      0.780863
  H      -5.278723     -2.003878      2.484554
  H      -2.246540     -2.315888      0.213698
  H      -2.332126     -0.671818      0.766270
  H       0.036926     -1.627913      0.810320
  H      -0.482633     -2.723508      2.088316
  H       0.139382     -1.020926      3.535278
  H       0.126087      0.203262      2.263762
  H      -2.216502      0.646607      2.540793
  H      -1.617835      0.445804      4.182747
  H      -2.324464     -1.922068      4.200194
  H      -3.688209     -0.851607      3.964943
  H      -9.996662      0.415788     10.339692
  H      -9.356062     -0.587150     11.660039
  H     -11.109671     -0.424859     11.437906
  H     -10.977001     -1.650509      9.249071
  H     -10.338307     -2.650289     10.563528
  H      -7.998541     -2.002788      9.934438
  H      -8.636087     -0.976568      8.622757
  H      -8.949219     -4.843254      6.944604
  H      -7.045493     -6.035344      6.072190
  H      -6.072685     -4.571384      6.286845
  H      -8.395056     -6.394263      3.906471
  H      -9.302668     -5.156938      4.738377
  H      -9.871940     -5.355936      2.249515
  H      -8.272920     -4.712385      1.894822
  H      -9.401177     -2.681817      1.967433
  H     -10.667946     -3.280606      3.036664
  H      -9.425650     -2.857977      5.007221
  H      -8.911224     -1.528564      3.983664
  H      -6.950648     -2.501528      5.014038
  H      -6.893226     -2.818838      3.283231
  H      -2.522201      3.713153      7.090380
  H      -0.918657      3.192267      6.531786
  H      -1.314370      3.150716      8.263419
  H      -3.062379      1.366361      7.812125
  H      -2.658911      1.406136      6.090542
  H      -0.723234      0.619598      8.344230
  H      -0.319168      0.648372      6.607348
  H      -2.641720     -2.812402      6.585724
  H      -0.026007     -3.963366      5.790738
  H      -1.216715     -3.734926      4.514875
  H      -2.640462     -4.924095      7.753861
  H      -2.247167     -6.625408      7.510611
  H      -0.387326     -4.354927      8.350191
  H      -0.713238     -5.884126      9.161003
  H       1.305447     -6.560846      8.210827
  H       1.288496     -5.267433      7.019973
  H      -0.342305     -7.858061      6.840512
  H       1.118182     -7.508171      5.920058
  H      -1.079123     -7.137835      4.689392
  H       0.054764     -5.805264      4.604508
  N      -4.505267     -3.038351      5.154124
  N      -4.719140     -2.167770      5.969750
  H      -5.517723     -2.367439      6.660594
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.898717718253
  N      -3.189991     -3.501142      2.513782
  C      -2.816319     -4.383046      1.388278
  C      -2.629710     -5.812996      1.860622
  N      -3.763754     -6.227662      2.718659
  C      -5.017040     -6.427096      1.965285
  C      -6.175734     -6.301460      2.925439
  N      -6.010306     -5.095416      3.757498
  Mo     -4.143922     -4.410766      3.993963
  N      -2.976964     -5.533260      5.166966
  C      -3.471094     -6.918061      5.077243
  C      -3.435563     -7.381345      3.609378
  H      -4.504447     -6.968249      5.455095
  H      -2.874787     -7.599372      5.702037
  H      -4.150212     -8.199872      3.444909
  H      -2.439763     -7.755084      3.338559
  H      -7.093906     -6.260155      2.326408
  H      -6.254840     -7.205353      3.560227
  H      -5.087792     -5.633640      1.208456
  H      -5.021227     -7.401708      1.448003
  H      -1.850798     -4.071856      0.965004
  H      -3.550475     -4.319327      0.564546
  H      -1.725038     -5.868249      2.480566
  H      -2.507923     -6.499720      1.004679
  C      -2.107809      3.020146     -0.282315
  C      -2.958263      2.354669     -1.362567
  C      -4.441584      2.303008     -1.028223
  O      -4.686019      1.611942      0.227571
  C      -4.686345      0.250526      0.158777
  O      -4.616736     -0.406854     -0.871815
  N      -4.781831     -0.267758      1.420444
  C      -4.578101     -1.667459      1.698328
  C      -3.149521     -2.028915      2.202090
  C      -2.108693     -1.681255      1.118155
  C      -0.683844     -1.727228      1.669460
  C      -0.469886     -0.617801      2.727629
  C      -1.808976     -0.079628      3.252241
  C      -2.804736     -1.217536      3.483702
  C     -10.142015     -0.540695     10.927779
  C     -10.152206     -1.751316      9.994712
  C      -8.833425     -1.884487      9.262463
  O      -8.930221     -3.044294      8.383473
  C      -7.840470     -3.313164      7.639323
  O      -6.795002     -2.649834      7.700624
  N      -8.048341     -4.398145      6.853168
  C      -7.055454     -4.947582      5.954179
  C      -7.256792     -4.602381      4.448331
  C      -8.546535     -5.302874      3.959007
  C      -9.085240     -4.709301      2.655344
  C      -9.590154     -3.269054      2.883474
  C      -8.893233     -2.622047      4.090687
  C      -7.435395     -3.071001      4.220197
  C      -1.697537      2.985428      7.388996
  C      -2.235363      1.570129      7.183012
  C      -1.143489      0.532256      7.366988
  O      -1.724268     -0.784292      7.188471
  C      -0.949830     -1.713274      6.563230
  O       0.210816     -1.548510      6.207327
  N      -1.662817     -2.868638      6.396296
  C      -1.115874     -3.930054      5.579564
  C      -1.668173     -5.343279      5.844720
  C      -1.859895     -5.588694      7.359100
  C      -0.557180     -5.398183      8.154788
  C       0.674464     -6.020585      7.456019
  C       0.253530     -7.008228      6.369103
  C      -0.596258     -6.338356      5.279424
  H      -2.435325      4.054320     -0.096376
  H      -1.049587      3.050333     -0.576755
  H      -2.174822      2.472748      0.669118
  H      -2.604154      1.330106     -1.555674
  H      -2.860567      2.900733     -2.315445
  H      -5.013141      1.808861     -1.825415
  H      -4.847787      3.309364     -0.857079
  H      -4.760245      0.395771      2.188999
  H      -4.802252     -2.221199      0.776153
  H      -5.290583     -1.985631      2.474671
  H      -2.238530     -2.302057      0.223485
  H      -2.326318     -0.658606      0.779005
  H       0.040659     -1.624838      0.849035
  H      -0.499657     -2.716457      2.122215
  H       0.111997     -1.013849      3.573132
  H       0.116257      0.209427      2.300307
  H      -2.227819      0.660085      2.551161
  H      -1.649844      0.456380      4.199802
  H      -2.360325     -1.906964      4.211288
  H      -3.721366     -0.837036      3.956307
  H      -9.974602      0.392637     10.370002
  H      -9.349278     -0.625887     11.685814
  H     -11.100298     -0.447618     11.455533
  H     -10.965540     -1.657393      9.257981
  H     -10.341728     -2.672325     10.567881
  H      -7.993610     -2.037867      9.956172
  H      -8.616395     -0.997508      8.648494
  H      -8.951469     -4.852578      6.944580
  H      -7.051625     -6.044169      6.061413
  H      -6.075645     -4.582852      6.281848
  H      -8.406218     -6.390331      3.899649
  H      -9.310709     -5.156062      4.739135
  H      -9.887655     -5.343652      2.252388
  H      -8.288773     -4.702014      1.894010
  H      -9.409977     -2.667826      1.979682
  H     -10.678382     -3.269627      3.045017
  H      -9.434634     -2.861586      5.018906
  H      -8.921685     -1.525810      4.002989
  H      -6.960680     -2.504522      5.027003
  H      -6.903026     -2.809533      3.294148
  H      -2.491763      3.731639      7.251951
  H      -0.894204      3.214762      6.673073
  H      -1.289242      3.114157      8.402577
  H      -3.054011      1.365095      7.890938
  H      -2.657430      1.466050      6.170069
  H      -0.716530      0.578547      8.381761
  H      -0.326016      0.661993      6.643979
  H      -2.663292     -2.793869      6.552762
  H      -0.037356     -3.936912      5.775275
  H      -1.227431     -3.720891      4.496564
  H      -2.640419     -4.915660      7.740972
  H      -2.233701     -6.614288      7.499375
  H      -0.390286     -4.325959      8.327940
  H      -0.702079     -5.853813      9.145723
  H       1.317440     -6.522750      8.192486
  H       1.292284     -5.229785      7.001430
  H      -0.319440     -7.832662      6.825756
  H       1.135764     -7.470474      5.901617
  H      -1.069723     -7.123200      4.678474
  H       0.052381     -5.781268      4.584378
  N      -4.515554     -3.042495      5.161945
  N      -4.728866     -2.180806      5.987107
  H      -5.543743     -2.375600      6.659593
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.898848097905
  N      -3.194434     -3.482526      2.521989
  C      -2.818404     -4.359030      1.392913
  C      -2.632548     -5.792026      1.856207
  N      -3.767545     -6.212347      2.709938
  C      -5.019663     -6.408336      1.953937
  C      -6.179462     -6.287529      2.913284
  N      -6.015264     -5.085092      3.751008
  Mo     -4.149287     -4.402366      3.994995
  N      -2.978699     -5.529521      5.159168
  C      -3.471878     -6.914102      5.064630
  C      -3.440033     -7.370869      3.594449
  H      -4.504696     -6.966609      5.443681
  H      -2.874510     -7.597829      5.685694
  H      -4.157847     -8.186262      3.428157
  H      -2.446206     -7.746491      3.319255
  H      -7.096671     -6.243764      2.313251
  H      -6.259190     -7.194372      3.543865
  H      -5.089839     -5.611260      1.200994
  H      -5.022948     -7.380283      1.431767
  H      -1.851977     -4.045935      0.973480
  H      -3.550752     -4.290259      0.568000
  H      -1.728364     -5.851951      2.476258
  H      -2.510252     -6.472986      0.995728
  C      -2.080913      2.942963     -0.383694
  C      -2.948302      2.284973     -1.455568
  C      -4.429918      2.257190     -1.111691
  O      -4.673463      1.588673      0.155986
  C      -4.674689      0.226588      0.112552
  O      -4.608319     -0.450384     -0.905544
  N      -4.782766     -0.266584      1.383117
  C      -4.582665     -1.660848      1.687149
  C      -3.159311     -2.009508      2.211308
  C      -2.104409     -1.654077      1.144115
  C      -0.688896     -1.697748      1.719395
  C      -0.496179     -0.586164      2.778863
  C      -1.846032     -0.051705      3.280610
  C      -2.842282     -1.192620      3.496493
  C     -10.144465     -0.585343     10.950137
  C     -10.154572     -1.788662     10.007589
  C      -8.831199     -1.924069      9.283988
  O      -8.927577     -3.077860      8.396787
  C      -7.836053     -3.346083      7.654467
  O      -6.791096     -2.682029      7.716092
  N      -8.047922     -4.421695      6.856497
  C      -7.058300     -4.962432      5.948960
  C      -7.260318     -4.597326      4.448226
  C      -8.553754     -5.285680      3.952011
  C      -9.089312     -4.675336      2.654913
  C      -9.586417     -3.234918      2.898759
  C      -8.888808     -2.605899      4.115073
  C      -7.432951     -3.062126      4.241816
  C      -1.655943      2.986319      7.468742
  C      -2.210024      1.583722      7.222802
  C      -1.130222      0.529391      7.378350
  O      -1.728531     -0.774996      7.169276
  C      -0.948382     -1.712471      6.564342
  O       0.222735     -1.559370      6.238633
  N      -1.669336     -2.860006      6.378826
  C      -1.117824     -3.925287      5.570324
  C      -1.670196     -5.338306      5.837911
  C      -1.865034     -5.579367      7.352294
  C      -0.564641     -5.385078      8.150707
  C       0.670353     -6.004996      7.455782
  C       0.254783     -6.996948      6.370742
  C      -0.595679     -6.333408      5.277722
  H      -2.394244      3.981638     -0.198115
  H      -1.024799      2.959170     -0.686606
  H      -2.147104      2.398587      0.570167
  H      -2.609885      1.254730     -1.646931
  H      -2.850211      2.826278     -2.411157
  H      -5.012752      1.758212     -1.897553
  H      -4.822253      3.271045     -0.952611
  H      -4.764874      0.411767      2.138524
  H      -4.796836     -2.229470      0.771378
  H      -5.302191     -1.967418      2.461866
  H      -2.218268     -2.271600      0.245306
  H      -2.319619     -0.630327      0.806018
  H       0.049734     -1.595388      0.911673
  H      -0.511086     -2.686295      2.176939
  H       0.074083     -0.977922      3.634407
  H       0.092993      0.242625      2.358855
  H      -2.255715      0.686351      2.572073
  H      -1.705189      0.486184      4.229890
  H      -2.409530     -1.876429      4.235387
  H      -3.770394     -0.814255      3.949135
  H      -9.968260      0.351517     10.400762
  H      -9.357419     -0.680605     11.712957
  H     -11.105891     -0.491283     11.471998
  H     -10.961783     -1.684329      9.265623
  H     -10.353655     -2.713023     10.572217
  H      -7.997582     -2.087013      9.983090
  H      -8.604601     -1.033880      8.678179
  H      -8.953472     -4.872519      6.941103
  H      -7.057658     -6.060323      6.042255
  H      -6.076819     -4.604746      6.279766
  H      -8.419442     -6.373195      3.881412
  H      -9.316953     -5.142923      4.733963
  H      -9.895251     -5.300925      2.245340
  H      -8.292893     -4.664449      1.893524
  H      -9.401080     -2.624210      2.002316
  H     -10.675045     -3.231262      3.057950
  H      -9.432859     -2.854724      5.039433
  H      -8.912725     -1.508543      4.041077
  H      -6.958464     -2.509021      5.058121
  H      -6.896995     -2.789206      3.321049
  H      -2.441375      3.745125      7.352038
  H      -0.848822      3.226201      6.760363
  H      -1.247497      3.081658      8.485884
  H      -3.031242      1.368376      7.924695
  H      -2.632865      1.512944      6.207379
  H      -0.699507      0.547208      8.392543
  H      -0.313084      0.666752      6.656452
  H      -2.671388     -2.777553      6.520358
  H      -0.040219     -3.930651      5.771914
  H      -1.223677     -3.719685      4.486243
  H      -2.647137     -4.905643      7.729917
  H      -2.238305     -6.604882      7.494232
  H      -0.400446     -4.312674      8.323900
  H      -0.711019     -5.840544      9.141316
  H       1.313493     -6.503304      8.194731
  H       1.286785     -5.213207      7.000856
  H      -0.316230     -7.822122      6.828753
  H       1.139420     -7.457374      5.905949
  H      -1.066396     -7.121987      4.679691
  H       0.052271     -5.777614      4.580910
  N      -4.521403     -3.047986      5.178819
  N      -4.732836     -2.198471      6.017203
  H      -5.551091     -2.398790      6.682771
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.898975399929
  N      -3.193863     -3.477861      2.521762
  C      -2.816745     -4.354438      1.392812
  C      -2.632114     -5.787893      1.855369
  N      -3.768082     -6.208318      2.707820
  C      -5.019469     -6.403806      1.950186
  C      -6.180334     -6.282401      2.908374
  N      -6.015503     -5.080784      3.746904
  Mo     -4.149568     -4.398512      3.993111
  N      -2.979147     -5.525822      5.156787
  C      -3.471867     -6.910218      5.062390
  C      -3.441126     -7.367193      3.592177
  H      -4.504493     -6.962484      5.442005
  H      -2.874125     -7.593638      5.683464
  H      -4.159897     -8.181742      3.426194
  H      -2.447795     -7.743991      3.316595
  H      -7.097283     -6.237663      2.307877
  H      -6.261018     -7.189312      3.538788
  H      -5.087923     -5.606239      1.197544
  H      -5.022410     -7.375611      1.427767
  H      -1.849222     -4.041627      0.975644
  H      -3.547008     -4.284629      0.566269
  H      -1.728493     -5.849023      2.476124
  H      -2.509363     -6.468282      0.994504
  C      -2.109265      2.937771     -0.427397
  C      -2.957894      2.260667     -1.502183
  C      -4.442597      2.218004     -1.172825
  O      -4.694627      1.562992      0.100609
  C      -4.680404      0.200661      0.074442
  O      -4.593240     -0.487927     -0.934310
  N      -4.794879     -0.278987      1.349924
  C      -4.585804     -1.668946      1.669553
  C      -3.164323     -2.005488      2.207166
  C      -2.100240     -1.646960      1.150427
  C      -0.690810     -1.688249      1.740937
  C      -0.511131     -0.575330      2.801524
  C      -1.867378     -0.041527      3.287133
  C      -2.864933     -1.183088      3.493415
  C     -10.135383     -0.591236     10.964911
  C     -10.150343     -1.787441     10.013491
  C      -8.827222     -1.923531      9.289533
  O      -8.927749     -3.071395      8.395281
  C      -7.838003     -3.336343      7.649321
  O      -6.791118     -2.675844      7.716396
  N      -8.049662     -4.411188      6.850459
  C      -7.059490     -4.952175      5.943576
  C      -7.260825     -4.591174      4.441765
  C      -8.553695     -5.282500      3.947584
  C      -9.090630     -4.677477      2.648665
  C      -9.588478     -3.236428      2.887370
  C      -8.890016     -2.601816      4.100352
  C      -7.433943     -3.057299      4.226849
  C      -1.612781      2.977157      7.559269
  C      -2.179052      1.584013      7.288279
  C      -1.106621      0.519100      7.418090
  O      -1.718349     -0.775656      7.188695
  C      -0.939225     -1.717533      6.589750
  O       0.238198     -1.574438      6.282131
  N      -1.669503     -2.855890      6.386971
  C      -1.121503     -3.918215      5.572648
  C      -1.671179     -5.333112      5.835822
  C      -1.866256     -5.578844      7.349403
  C      -0.566495     -5.385704      8.149346
  C       0.670123     -5.999724      7.452176
  C       0.256813     -6.989406      6.364210
  C      -0.595366     -6.324907      5.273002
  H      -2.438080      3.973408     -0.251871
  H      -1.050884      2.966074     -0.721364
  H      -2.176524      2.399632      0.529434
  H      -2.604957      1.233351     -1.681919
  H      -2.856912      2.796386     -2.460582
  H      -5.010799      1.702077     -1.958541
  H      -4.848604      3.229011     -1.031100
  H      -4.787580      0.407789      2.097917
  H      -4.790888     -2.246440      0.757370
  H      -5.308119     -1.973405      2.442415
  H      -2.204029     -2.263227      0.249532
  H      -2.313782     -0.622940      0.812094
  H       0.056484     -1.586096      0.941225
  H      -0.517454     -2.676102      2.201610
  H       0.050096     -0.965016      3.663828
  H       0.081742      0.253564      2.386984
  H      -2.269166      0.695060      2.572663
  H      -1.738483      0.497556      4.237591
  H      -2.441883     -1.862773      4.241421
  H      -3.799576     -0.803826      3.932092
  H      -9.955501      0.348957     10.422564
  H      -9.348694     -0.695217     11.726937
  H     -11.096471     -0.497284     11.487407
  H     -10.956737     -1.673923      9.271958
  H     -10.353791     -2.715081     10.571093
  H      -7.994557     -2.093957      9.987978
  H      -8.596716     -1.030789      8.689042
  H      -8.955350     -4.861902      6.934577
  H      -7.058496     -6.049990      6.038386
  H      -6.078203     -4.594306      6.274740
  H      -8.417927     -6.370050      3.880417
  H      -9.317033     -5.137957      4.729048
  H      -9.896620     -5.305245      2.242557
  H      -8.295069     -4.669333      1.886292
  H      -9.404568     -2.629318      1.988207
  H     -10.676948     -3.232974      3.047597
  H      -9.433115     -2.847067      5.026160
  H      -8.914487     -1.504814      4.021711
  H      -6.956380     -2.498741      5.037582
  H      -6.900777     -2.791155      3.302359
  H      -2.392864      3.744164      7.461900
  H      -0.807637      3.225102      6.851510
  H      -1.198149      3.048633      8.575832
  H      -2.998611      1.361320      7.989815
  H      -2.607459      1.536775      6.273531
  H      -0.668347      0.515688      8.429246
  H      -0.293581      0.662785      6.692719
  H      -2.671510     -2.767199      6.525969
  H      -0.043333     -3.923184      5.770867
  H      -1.231377     -3.707789      4.490033
  H      -2.649266     -4.907077      7.728591
  H      -2.238625     -6.605225      7.487760
  H      -0.404486     -4.313823      8.327981
  H      -0.712247     -5.846692      9.137560
  H       1.314781     -6.498550      8.189464
  H       1.284406     -5.204825      6.999822
  H      -0.312484     -7.816945      6.820043
  H       1.142381     -7.446575      5.898028
  H      -1.065214     -7.113566      4.674087
  H       0.051049     -5.766976      4.576478
  N      -4.519462     -3.045782      5.179721
  N      -4.726857     -2.197871      6.020843
  H      -5.551006     -2.392080      6.681765
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.899081155748
  N      -3.198742     -3.471610      2.524834
  C      -2.817120     -4.349143      1.397915
  C      -2.633857     -5.782368      1.862000
  N      -3.772663     -6.203387      2.710715
  C      -5.020789     -6.401462      1.947832
  C      -6.185839     -6.279094      2.900991
  N      -6.024108     -5.076655      3.738564
  Mo     -4.160061     -4.392197      3.992084
  N      -2.991604     -5.515243      5.160646
  C      -3.481574     -6.900380      5.067880
  C      -3.446563     -7.360148      3.598419
  H      -4.514995     -6.953398      5.445400
  H      -2.884057     -7.581400      5.691825
  H      -4.163463     -8.176169      3.431821
  H      -2.451685     -7.735854      3.326719
  H      -7.101025     -6.235888      2.297528
  H      -6.267772     -7.184936      3.532845
  H      -5.086079     -5.604680      1.193998
  H      -5.020385     -7.374011      1.426888
  H      -1.847147     -4.036127      0.986100
  H      -3.542549     -4.279079      0.567312
  H      -1.732496     -5.842977      2.486145
  H      -2.507279     -6.463010      1.001910
  C      -2.124751      2.937002     -0.461441
  C      -2.945777      2.237950     -1.543472
  C      -4.435498      2.179736     -1.239611
  O      -4.705936      1.540098      0.038216
  C      -4.673412      0.177986      0.032166
  O      -4.558438     -0.523397     -0.964983
  N      -4.799136     -0.286259      1.312584
  C      -4.586228     -1.671766      1.650766
  C      -3.169193     -2.000669      2.205563
  C      -2.093041     -1.644295      1.160799
  C      -0.690747     -1.691190      1.767426
  C      -0.519768     -0.578291      2.829965
  C      -1.880138     -0.037238      3.296747
  C      -2.885503     -1.173564      3.492782
  C     -10.131306     -0.645941     11.001324
  C     -10.152981     -1.829711     10.034721
  C      -8.830233     -1.964961      9.309955
  O      -8.937492     -3.100625      8.401090
  C      -7.848606     -3.362940      7.652812
  O      -6.797574     -2.709957      7.729559
  N      -8.065082     -4.427773      6.841945
  C      -7.075047     -4.965351      5.932863
  C      -7.269968     -4.589854      4.434022
  C      -8.562701     -5.272992      3.928322
  C      -9.091068     -4.655337      2.631971
  C      -9.585847     -3.214866      2.880806
  C      -8.892138     -2.593270      4.103199
  C      -7.437950     -3.053594      4.232836
  C      -1.542624      2.989606      7.602834
  C      -2.127823      1.606427      7.320419
  C      -1.064014      0.529590      7.413689
  O      -1.697219     -0.752794      7.173873
  C      -0.924422     -1.710115      6.591874
  O       0.261122     -1.588620      6.306492
  N      -1.671430     -2.835864      6.380691
  C      -1.134998     -3.903867      5.566354
  C      -1.683890     -5.317659      5.837967
  C      -1.878422     -5.555592      7.352871
  C      -0.577830     -5.362331      8.151846
  C       0.658122     -5.977353      7.454569
  C       0.243464     -6.972531      6.372105
  C      -0.609793     -6.312923      5.278657
  H      -2.472141      3.968817     -0.299789
  H      -1.062617      2.979272     -0.739760
  H      -2.198248      2.406471      0.498707
  H      -2.576232      1.213864     -1.706726
  H      -2.835102      2.766419     -2.504762
  H      -4.982724      1.645559     -2.028075
  H      -4.856242      3.187528     -1.119911
  H      -4.805678      0.409779      2.052075
  H      -4.782262     -2.258707      0.742748
  H      -5.313913     -1.970378      2.420742
  H      -2.189526     -2.257517      0.256944
  H      -2.299353     -0.618580      0.823373
  H       0.066278     -1.592407      0.976551
  H      -0.527637     -2.679695      2.230088
  H       0.029255     -0.968997      3.699472
  H       0.082028      0.247417      2.422032
  H      -2.269046      0.698849      2.574726
  H      -1.762155      0.503733      4.247792
  H      -2.478196     -1.850809      4.252121
  H      -3.824932     -0.787192      3.915056
  H      -9.946068      0.300033     10.471109
  H      -9.345390     -0.763869     11.762110
  H     -11.092006     -0.553313     11.524761
  H     -10.958084     -1.701478      9.294140
  H     -10.362697     -2.763144     10.580143
  H      -7.999153     -2.149512     10.006647
  H      -8.593593     -1.066309      8.720852
  H      -8.973826     -4.873674      6.918873
  H      -7.079007     -6.064070      6.017543
  H      -6.093394     -4.615010      6.270940
  H      -8.429834     -6.360381      3.852787
  H      -9.329233     -5.132104      4.707272
  H      -9.896775     -5.277212      2.216355
  H      -8.291479     -4.643018      1.873858
  H      -9.395136     -2.600381      1.988112
  H     -10.675150     -3.209411      3.035027
  H      -9.440471     -2.845918      5.023954
  H      -8.913604     -1.495530      4.034824
  H      -6.963228     -2.503722      5.051310
  H      -6.899299     -2.780393      3.313666
  H      -2.316775      3.765667      7.533970
  H      -0.749556      3.241822      6.883149
  H      -1.106677      3.039571      8.611723
  H      -2.936498      1.380738      8.033551
  H      -2.575534      1.579310      6.313155
  H      -0.605421      0.506213      8.415546
  H      -0.263968      0.676270      6.674432
  H      -2.672667     -2.732649      6.517523
  H      -0.055325     -3.909544      5.755501
  H      -1.254806     -3.696177      4.484354
  H      -2.659669     -4.880065      7.728989
  H      -2.253368     -6.580445      7.495883
  H      -0.414949     -4.290421      8.329682
  H      -0.723017     -5.823204      9.140305
  H       1.305378     -6.471442      8.192782
  H       1.270000     -5.183516      6.997182
  H      -0.325661     -7.797379      6.832915
  H       1.128185     -7.432329      5.906965
  H      -1.081238     -7.104553      4.684544
  H       0.036107     -5.759470      4.578181
  N      -4.534289     -3.042296      5.180194
  N      -4.740178     -2.198036      6.025477
  H      -5.555896     -2.401417      6.693969
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.899189901278
  N      -3.196522     -3.465879      2.525694
  C      -2.812023     -4.343212      1.399553
  C      -2.631341     -5.777037      1.862680
  N      -3.772710     -6.198077      2.708334
  C      -5.019247     -6.394584      1.942254
  C      -6.186619     -6.271827      2.892764
  N      -6.024821     -5.071216      3.732640
  Mo     -4.161011     -4.387438      3.989975
  N      -2.995771     -5.511561      5.159654
  C      -3.486143     -6.896421      5.065734
  C      -3.449114     -7.355479      3.596111
  H      -4.520309     -6.949226      5.441359
  H      -2.890167     -7.578002      5.690502
  H      -4.166620     -8.170685      3.428014
  H      -2.454083     -7.731890      3.326040
  H      -7.100664     -6.226100      2.287527
  H      -6.271225     -7.178574      3.523043
  H      -5.081787     -5.596948      1.189126
  H      -5.018195     -7.366603      1.420458
  H      -1.840434     -4.030378      0.991158
  H      -3.534717     -4.271380      0.566794
  H      -1.731390     -5.839437      2.488692
  H      -2.503554     -6.456751      1.002045
  C      -2.150579      2.932737     -0.502498
  C      -2.955293      2.216356     -1.585732
  C      -4.446685      2.144406     -1.293855
  O      -4.721038      1.514966     -0.011887
  C      -4.670212      0.153494     -0.002773
  O      -4.540590     -0.557254     -0.991530
  N      -4.804569     -0.298441      1.281084
  C      -4.586875     -1.679273      1.634902
  C      -3.172105     -1.995764      2.202365
  C      -2.090066     -1.635174      1.165581
  C      -0.692269     -1.673968      1.782916
  C      -0.536105     -0.557433      2.844098
  C      -1.903218     -0.023235      3.300109
  C      -2.905008     -1.163762      3.489737
  C     -10.132225     -0.670318     11.020536
  C     -10.156093     -1.845658     10.043742
  C      -8.833979     -1.976468      9.317061
  O      -8.941999     -3.106366      8.401062
  C      -7.853059     -3.364313      7.651336
  O      -6.804451     -2.707488      7.727559
  N      -8.068248     -4.426281      6.836399
  C      -7.076874     -4.960845      5.926944
  C      -7.270952     -4.585095      4.428193
  C      -8.562788     -5.269450      3.921822
  C      -9.090980     -4.652225      2.625324
  C      -9.587578     -3.212448      2.874850
  C      -8.894868     -2.590624      4.097884
  C      -7.440053     -3.049299      4.226044
  C      -1.476363      2.985265      7.668419
  C      -2.079212      1.614208      7.364036
  C      -1.028690      0.523055      7.435495
  O      -1.681583     -0.744961      7.173530
  C      -0.910001     -1.717129      6.614992
  O       0.283343     -1.613508      6.356512
  N      -1.671626     -2.829064      6.382916
  C      -1.140282     -3.899650      5.568693
  C      -1.689860     -5.313306      5.840409
  C      -1.888814     -5.549116      7.354912
  C      -0.590201     -5.357578      8.157699
  C       0.647959     -5.970050      7.462329
  C       0.236984     -6.966912      6.380023
  C      -0.614656     -6.309069      5.284246
  H      -2.513141      3.960568     -0.349048
  H      -1.087477      2.987956     -0.774749
  H      -2.222547      2.406912      0.460559
  H      -2.572631      1.195528     -1.738970
  H      -2.843419      2.739926     -2.549565
  H      -4.981169      1.595607     -2.080930
  H      -4.879333      3.148717     -1.188073
  H      -4.822106      0.405072      2.013292
  H      -4.773577     -2.276091      0.731341
  H      -5.318047     -1.973884      2.403234
  H      -2.176842     -2.248263      0.260642
  H      -2.299051     -0.610387      0.826962
  H       0.070560     -1.573051      0.997944
  H      -0.527821     -2.660758      2.248504
  H       0.011677     -0.941527      3.717317
  H       0.062371      0.271247      2.437366
  H      -2.290648      0.709004      2.573255
  H      -1.796311      0.520511      4.250975
  H      -2.503860     -1.835989      4.257158
  H      -3.850707     -0.779138      3.899954
  H      -9.946860      0.280114     10.498361
  H      -9.345499     -0.795400     11.779378
  H     -11.092230     -0.581502     11.545903
  H     -10.961500     -1.709891      9.304867
  H     -10.366634     -2.783515     10.581237
  H      -8.002663     -2.166304     10.012097
  H      -8.596953     -1.074040      8.733955
  H      -8.976142     -4.874066      6.912508
  H      -7.078944     -6.059732      6.010577
  H      -6.096060     -4.609477      6.266565
  H      -8.428530     -6.356637      3.846010
  H      -9.329975     -5.129482      4.700316
  H      -9.895893     -5.274814      2.209257
  H      -8.290952     -4.639085      1.867640
  H      -9.397640     -2.597209      1.982505
  H     -10.676924     -3.208715      3.028947
  H      -9.442856     -2.844972      5.018343
  H      -8.917933     -1.492885      4.030346
  H      -6.963175     -2.497769      5.042093
  H      -6.903926     -2.777768      3.304761
  H      -2.241488      3.771600      7.617797
  H      -0.683784      3.241215      6.949481
  H      -1.034726      3.011263      8.675758
  H      -2.888397      1.386201      8.075850
  H      -2.530045      1.609377      6.358024
  H      -0.566519      0.476569      8.434871
  H      -0.229102      0.672743      6.696214
  H      -2.672893     -2.711120      6.507866
  H      -0.060316     -3.906469      5.756032
  H      -1.263057     -3.691074      4.487320
  H      -2.669791     -4.871146      7.727300
  H      -2.266400     -6.573009      7.497795
  H      -0.427686     -4.286287      8.339055
  H      -0.737880     -5.821574      9.144308
  H       1.295477     -6.461910      8.201812
  H       1.258521     -5.174886      7.005452
  H      -0.332205     -7.791974      6.840441
  H       1.123170     -7.426100      5.917063
  H      -1.084446     -7.101561      4.690020
  H       0.032391     -5.756187      4.584415
  N      -4.534293     -3.040294      5.181550
  N      -4.735917     -2.199491      6.031334
  H      -5.553881     -2.401603      6.696974
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.899294942378
  N      -3.203880     -3.465091      2.521846
  C      -2.814543     -4.343658      1.398207
  C      -2.633368     -5.776715      1.863565
  N      -3.775848     -6.198333      2.707766
  C      -5.021224     -6.396742      1.940285
  C      -6.190303     -6.274290      2.889036
  N      -6.030246     -5.073529      3.728936
  Mo     -4.167854     -4.386829      3.986257
  N      -3.000726     -5.506672      5.156903
  C      -3.488923     -6.892587      5.066463
  C      -3.451965     -7.354150      3.597488
  H      -4.522808     -6.946652      5.442685
  H      -2.891556     -7.572030      5.692238
  H      -4.169508     -8.169657      3.430989
  H      -2.456896     -7.730818      3.327990
  H      -7.103308     -6.228512      2.282150
  H      -6.275868     -7.181138      3.519041
  H      -5.083403     -5.599827      1.186402
  H      -5.018532     -7.369182      1.419343
  H      -1.842338     -4.029852      0.991989
  H      -3.535160     -4.273716      0.563465
  H      -1.734510     -5.837487      2.491249
  H      -2.503421     -6.457305      1.003961
  C      -2.155372      2.919592     -0.531477
  C      -2.948178      2.193627     -1.617318
  C      -4.441731      2.117936     -1.338467
  O      -4.723191      1.494551     -0.055241
  C      -4.665517      0.133475     -0.037579
  O      -4.525705     -0.582795     -1.020987
  N      -4.812761     -0.310992      1.247253
  C      -4.594595     -1.688672      1.611930
  C      -3.184205     -1.995610      2.195569
  C      -2.093146     -1.629883      1.170248
  C      -0.701783     -1.659977      1.802278
  C      -0.564087     -0.542838      2.865511
  C      -1.938888     -0.015637      3.305956
  C      -2.937094     -1.160901      3.484517
  C     -10.130953     -0.692831     11.038574
  C     -10.158444     -1.860846     10.053088
  C      -8.837876     -1.988190      9.323036
  O      -8.948528     -3.112503      8.400395
  C      -7.860179     -3.368829      7.649213
  O      -6.811149     -2.712927      7.726409
  N      -8.076959     -4.427900      6.830770
  C      -7.084996     -4.962967      5.922301
  C      -7.276802     -4.586951      4.423412
  C      -8.568379     -5.270056      3.914788
  C      -9.092146     -4.652957      2.616404
  C      -9.587397     -3.212305      2.864007
  C      -8.898622     -2.591761      4.089925
  C      -7.444258     -3.050923      4.221742
  C      -1.398410      2.983353      7.749311
  C      -2.024337      1.628870      7.418463
  C      -0.990518      0.520113      7.454594
  O      -1.666145     -0.729920      7.165002
  C      -0.900237     -1.714702      6.620349
  O       0.299625     -1.629502      6.387512
  N      -1.675669     -2.813628      6.370140
  C      -1.148621     -3.888522      5.558582
  C      -1.695195     -5.302706      5.837227
  C      -1.893819     -5.531188      7.352601
  C      -0.595425     -5.333509      8.154348
  C       0.644482     -5.944247      7.460816
  C       0.236828     -6.947884      6.383575
  C      -0.617643     -6.298320      5.285167
  H      -2.524536      3.946195     -0.385828
  H      -1.090544      2.979081     -0.795946
  H      -2.231741      2.397940      0.433877
  H      -2.560119      1.173460     -1.761280
  H      -2.830308      2.711911     -2.583351
  H      -4.966943      1.561880     -2.126612
  H      -4.879479      3.121007     -1.242402
  H      -4.841266      0.396762      1.974964
  H      -4.769108     -2.292960      0.710950
  H      -5.332694     -1.980542      2.374923
  H      -2.166583     -2.243305      0.264400
  H      -2.304702     -0.606365      0.829247
  H       0.068687     -1.553645      1.025531
  H      -0.535555     -2.646127      2.268589
  H      -0.022797     -0.924279      3.744117
  H       0.034432      0.289261      2.465826
  H      -2.322037      0.713903      2.573998
  H      -1.845891      0.529417      4.257497
  H      -2.542522     -1.829534      4.258341
  H      -3.889966     -0.780120      3.881669
  H      -9.945116      0.261219     10.523153
  H      -9.343045     -0.824730     11.795051
  H     -11.089808     -0.606471     11.566456
  H     -10.965037     -1.718306      9.316815
  H     -10.369395     -2.802355     10.584018
  H      -8.005540     -2.183505     10.015353
  H      -8.600886     -1.082249      8.745414
  H      -8.984865     -4.875680      6.906644
  H      -7.087829     -6.061871      6.005934
  H      -6.104394     -4.612059      6.263356
  H      -8.435349     -6.357418      3.840012
  H      -9.337234     -5.128636      4.691381
  H      -9.896944     -5.274534      2.198615
  H      -8.289936     -4.641826      1.861001
  H      -9.393015     -2.597077      1.972598
  H     -10.677346     -3.207010      3.013828
  H      -9.449494     -2.847109      5.008319
  H      -8.921424     -1.493950      4.023478
  H      -6.968852     -2.500000      5.038937
  H      -6.905869     -2.779321      3.301627
  H      -2.152143      3.781822      7.724588
  H      -0.608667      3.244632      7.029146
  H      -0.947341      2.979015      8.752836
  H      -2.830673      1.396363      8.131988
  H      -2.483460      1.654072      6.416764
  H      -0.520837      0.441468      8.448413
  H      -0.194106      0.676331      6.713068
  H      -2.676763     -2.679659      6.481314
  H      -0.068002     -3.892734      5.742046
  H      -1.276878     -3.683878      4.477103
  H      -2.675426     -4.851481      7.720514
  H      -2.270411     -6.554715      7.500769
  H      -0.435520     -4.261305      8.332264
  H      -0.741608     -5.794742      9.142443
  H       1.294527     -6.429974      8.202142
  H       1.251382     -5.148509      7.000038
  H      -0.329078     -7.772922      6.848162
  H       1.124544     -7.405990      5.922439
  H      -1.085076     -7.094991      4.694850
  H       0.027263     -5.746605      4.582426
  N      -4.541918     -3.041070      5.178865
  N      -4.741377     -2.203418      6.032395
  H      -5.558028     -2.408786      6.697929
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.899402154634
  N      -3.215279     -3.464667      2.513406
  C      -2.819294     -4.344630      1.393258
  C      -2.635701     -5.776110      1.862534
  N      -3.778820     -6.198806      2.705657
  C      -5.022409     -6.401726      1.936682
  C      -6.193561     -6.281313      2.883401
  N      -6.037517     -5.079892      3.722945
  Mo     -4.178191     -4.385969      3.979070
  N      -3.010221     -5.499358      5.153403
  C      -3.493658     -6.887166      5.066554
  C      -3.453495     -7.351855      3.598487
  H      -4.527666     -6.944239      5.441814
  H      -2.894435     -7.562955      5.694574
  H      -4.169131     -8.169226      3.432963
  H      -2.457139     -7.726744      3.331328
  H      -7.105293     -6.237114      2.274514
  H      -6.278800     -7.188315      3.513150
  H      -5.085597     -5.606253      1.181369
  H      -5.016277     -7.375015      1.417347
  H      -1.846990     -4.028534      0.989033
  H      -3.537871     -4.278402      0.556378
  H      -1.738081     -5.833202      2.492251
  H      -2.502666     -6.458510      1.004864
  C      -2.143521      2.911295     -0.556509
  C      -2.928867      2.175602     -1.641272
  C      -4.424451      2.103295     -1.373374
  O      -4.713654      1.485639     -0.089123
  C      -4.662087      0.124253     -0.066923
  O      -4.517582     -0.595853     -1.046844
  N      -4.817394     -0.314944      1.218470
  C      -4.603573     -1.690924      1.590891
  C      -3.196335     -1.995255      2.185012
  C      -2.099419     -1.629692      1.166008
  C      -0.711416     -1.654573      1.805192
  C      -0.583343     -0.537778      2.870096
  C      -1.961400     -0.012472      3.301128
  C      -2.959180     -1.158748      3.473641
  C     -10.116657     -0.726510     11.067611
  C     -10.150584     -1.884905     10.070952
  C      -8.835131     -2.004113      9.330426
  O      -8.950029     -3.122281      8.400674
  C      -7.864182     -3.375965      7.644915
  O      -6.815482     -2.719308      7.718864
  N      -8.084135     -4.432225      6.823481
  C      -7.092757     -4.968283      5.915132
  C      -7.285115     -4.594382      4.415970
  C      -8.575636     -5.279979      3.907764
  C      -9.101986     -4.662849      2.610149
  C      -9.598779     -3.222823      2.858825
  C      -8.909582     -2.601813      4.084286
  C      -7.454107     -3.058749      4.212271
  C      -1.319311      2.983535      7.828656
  C      -1.970909      1.649826      7.465279
  C      -0.959305      0.519962      7.470432
  O      -1.660324     -0.706910      7.144608
  C      -0.898159     -1.711866      6.631652
  O       0.310596     -1.652743      6.441869
  N      -1.690564     -2.791804      6.351119
  C      -1.164260     -3.873101      5.547760
  C      -1.707023     -5.287693      5.836361
  C      -1.909586     -5.504047      7.352483
  C      -0.613529     -5.297634      8.156048
  C       0.630357     -5.907206      7.469096
  C       0.229737     -6.921237      6.399069
  C      -0.625186     -6.284059      5.293976
  H      -2.514531      3.938737     -0.421953
  H      -1.077030      2.969390     -0.814465
  H      -2.225673      2.397605      0.412845
  H      -2.540381      1.153890     -1.772856
  H      -2.803576      2.684423     -2.611519
  H      -4.943975      1.542974     -2.162201
  H      -4.862514      3.106977     -1.285853
  H      -4.850305      0.395317      1.943439
  H      -4.771001     -2.301905      0.693278
  H      -5.347431     -1.977367      2.350548
  H      -2.165168     -2.245166      0.260901
  H      -2.311907     -0.607487      0.821315
  H       0.062416     -1.543824      1.032380
  H      -0.542433     -2.640932      2.270065
  H      -0.045130     -0.919115      3.750949
  H       0.016580      0.295632      2.475160
  H      -2.340857      0.715118      2.565197
  H      -1.875869      0.533679      4.252620
  H      -2.568949     -1.824955      4.251039
  H      -3.915519     -0.778211      3.862406
  H      -9.934763      0.232646     10.560285
  H      -9.323504     -0.865511     11.817314
  H     -11.071778     -0.645681     11.603104
  H     -10.962607     -1.735605      9.342049
  H     -10.357104     -2.831671     10.594219
  H      -7.997552     -2.203211     10.015321
  H      -8.603918     -1.093384      8.758086
  H      -8.990280     -4.882709      6.903973
  H      -7.095252     -6.067060      6.000362
  H      -6.112080     -4.616533      6.255248
  H      -8.440116     -6.366947      3.831786
  H      -9.344192     -5.141338      4.685130
  H      -9.906696     -5.285131      2.193246
  H      -8.300829     -4.650811      1.853741
  H      -9.405988     -2.606728      1.967658
  H     -10.688602     -3.219195      3.009688
  H      -9.458432     -2.859476      5.003105
  H      -8.934954     -1.503997      4.018918
  H      -6.975382     -2.505894      5.026092
  H      -6.919718     -2.788706      3.289101
  H      -2.058312      3.796009      7.826103
  H      -0.526443      3.248399      7.113261
  H      -0.866609      2.946148      8.830845
  H      -2.780477      1.414585      8.174260
  H      -2.430406      1.708976      6.465254
  H      -0.490537      0.403385      8.460901
  H      -0.159497      0.682074      6.733617
  H      -2.691366     -2.632556      6.431403
  H      -0.083628     -3.871764      5.730728
  H      -1.295537     -3.676542      4.465280
  H      -2.692368     -4.820620      7.710857
  H      -2.286111     -6.526478      7.508407
  H      -0.457076     -4.224084      8.328531
  H      -0.760568     -5.753873      9.146305
  H       1.281616     -6.383853      8.215257
  H       1.233760     -5.111472      7.003698
  H      -0.333284     -7.745358      6.868904
  H       1.120629     -7.378862      5.943552
  H      -1.088191     -7.086871      4.708575
  H       0.018962     -5.734930      4.588454
  N      -4.554849     -3.039785      5.170115
  N      -4.751391     -2.204048      6.026660
  H      -5.568235     -2.409650      6.691407
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.899489339319
  N      -3.220281     -3.464414      2.509193
  C      -2.821362     -4.346892      1.391969
  C      -2.635124     -5.776605      1.865435
  N      -3.778092     -6.199374      2.708528
  C      -5.020681     -6.406733      1.939446
  C      -6.192837     -6.286290      2.884961
  N      -6.040442     -5.081986      3.721060
  Mo     -4.182940     -4.384010      3.976768
  N      -3.015182     -5.493088      5.154937
  C      -3.496195     -6.881814      5.071280
  C      -3.451422     -7.349591      3.604474
  H      -4.530879     -6.939759      5.444433
  H      -2.896932     -7.554786      5.702279
  H      -4.164021     -8.169619      3.438946
  H      -2.453106     -7.721657      3.340717
  H      -7.103780     -6.245680      2.274659
  H      -6.277054     -7.191692      3.517126
  H      -5.085213     -5.613448      1.181919
  H      -5.012267     -7.381401      1.422706
  H      -1.849620     -4.029799      0.987435
  H      -3.539589     -4.284621      0.554420
  H      -1.738131     -5.829841      2.496446
  H      -2.499795     -6.461155      1.009854
  C      -2.164638      2.920865     -0.581005
  C      -2.938119      2.168288     -1.662623
  C      -4.434599      2.087832     -1.402443
  O      -4.725064      1.473566     -0.116871
  C      -4.667986      0.112408     -0.090181
  O      -4.517849     -0.610188     -1.067349
  N      -4.825200     -0.323469      1.196017
  C      -4.610265     -1.697343      1.574340
  C      -3.204767     -1.995777      2.176395
  C      -2.105286     -1.629507      1.160198
  C      -0.719225     -1.646977      1.803504
  C      -0.599092     -0.528431      2.867712
  C      -1.980125     -0.005230      3.290815
  C      -2.975198     -1.153848      3.462749
  C     -10.125180     -0.734727     11.066509
  C     -10.158771     -1.893442     10.070172
  C      -8.845583     -2.008098      9.324935
  O      -8.960094     -3.125950      8.394754
  C      -7.872931     -3.380441      7.641063
  O      -6.823845     -2.724827      7.716701
  N      -8.093286     -4.434743      6.816976
  C      -7.099425     -4.972073      5.912040
  C      -7.289727     -4.598516      4.412727
  C      -8.577541     -5.285675      3.900760
  C      -9.097284     -4.670328      2.599675
  C      -9.597144     -3.230751      2.844443
  C      -8.917338     -2.609423      4.074841
  C      -7.461517     -3.062471      4.212471
  C      -1.236678      2.972654      7.907698
  C      -1.909996      1.654963      7.526755
  C      -0.913442      0.512478      7.493593
  O      -1.634660     -0.696483      7.145670
  C      -0.882804     -1.711766      6.637797
  O       0.330351     -1.674207      6.473193
  N      -1.688957     -2.778684      6.345326
  C      -1.170710     -3.863811      5.542094
  C      -1.712482     -5.277790      5.838128
  C      -1.915955     -5.486845      7.354956
  C      -0.619989     -5.278770      8.158549
  C       0.624194     -5.889592      7.473537
  C       0.224097     -6.908795      6.408227
  C      -0.630171     -6.276147      5.300173
  H      -2.543894      3.946964     -0.459791
  H      -1.096999      2.983884     -0.832995
  H      -2.249187      2.416974      0.393273
  H      -2.542176      1.147722     -1.780724
  H      -2.809915      2.666903     -2.637795
  H      -4.946426      1.520852     -2.191541
  H      -4.879833      3.088906     -1.321362
  H      -4.866115      0.388473      1.918874
  H      -4.770605     -2.313205      0.678827
  H      -5.357486     -1.982672      2.331106
  H      -2.165048     -2.248550      0.257105
  H      -2.320782     -0.609528      0.810798
  H       0.055907     -1.532670      1.032480
  H      -0.546040     -2.632309      2.269000
  H      -0.063522     -0.907522      3.751270
  H       0.001286      0.305569      2.474688
  H      -2.358312      0.718170      2.550207
  H      -1.900230      0.544253      4.240921
  H      -2.585072     -1.816155      4.243016
  H      -3.934140     -0.775010      3.846733
  H      -9.947787      0.224847     10.558363
  H      -9.329301     -0.871127     11.813788
  H     -11.078820     -0.656620     11.605051
  H     -10.973982     -1.746992      9.344257
  H     -10.360139     -2.840828     10.594329
  H      -8.004782     -2.204661     10.006537
  H      -8.619661     -1.096200      8.752209
  H      -8.998880     -4.886295      6.897438
  H      -7.100748     -6.070703      5.998923
  H      -6.119852     -4.617915      6.253202
  H      -8.441088     -6.372679      3.826994
  H      -9.349426     -5.146482      4.674769
  H      -9.898668     -5.293803      2.178178
  H      -8.291384     -4.657687      1.848309
  H      -9.398380     -2.614419      1.954741
  H     -10.688007     -3.227999      2.987524
  H      -9.471206     -2.869643      4.990015
  H      -8.945301     -1.511585      4.010757
  H      -6.992454     -2.511534      5.033088
  H      -6.919866     -2.786509      3.295395
  H      -1.965506      3.793933      7.931683
  H      -0.450499      3.242218      7.186688
  H      -0.771064      2.910189      8.902705
  H      -2.712515      1.415191      8.242205
  H      -2.382307      1.740543      6.534594
  H      -0.434070      0.365784      8.474918
  H      -0.120177      0.682840      6.751442
  H      -2.687908     -2.601290      6.411714
  H      -0.088939     -3.861528      5.717899
  H      -1.309720     -3.671123      4.460032
  H      -2.697494     -4.799901      7.709175
  H      -2.294466     -6.507844      7.515415
  H      -0.463158     -4.204975      8.328954
  H      -0.767495     -5.733101      9.149620
  H       1.276593     -6.361784      8.221531
  H       1.225979     -5.094882      7.004309
  H      -0.338905     -7.730858      6.881726
  H       1.115170     -7.368477      5.955106
  H      -1.092394     -7.080795      4.716651
  H       0.014772     -5.729149      4.593723
  N      -4.561265     -3.037676      5.166404
  N      -4.755222     -2.203825      6.025881
  H      -5.570726     -2.412032      6.690855
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.899562959057
  N      -3.227819     -3.463051      2.507699
  C      -2.827017     -4.346276      1.391628
  C      -2.638739     -5.775302      1.866753
  N      -3.780990     -6.199232      2.709974
  C      -5.023344     -6.409280      1.941067
  C      -6.195945     -6.289212      2.886116
  N      -6.045130     -5.083927      3.721163
  Mo     -4.189123     -4.383210      3.976254
  N      -3.018295     -5.488778      5.154196
  C      -3.495595     -6.878719      5.073224
  C      -3.452114     -7.348284      3.606756
  H      -4.529494     -6.938602      5.448196
  H      -2.893387     -7.548876      5.704366
  H      -4.164051     -8.169140      3.442734
  H      -2.453722     -7.719738      3.342353
  H      -7.106521     -6.250362      2.275125
  H      -6.279409     -7.193876      3.519376
  H      -5.088922     -5.617036      1.182508
  H      -5.013737     -7.384597      1.425475
  H      -1.855306     -4.028332      0.987695
  H      -3.544155     -4.286187      0.553035
  H      -1.741944     -5.826402      2.498304
  H      -2.501902     -6.460569      1.011993
  C      -2.180097      2.926098     -0.612241
  C      -2.930697      2.149090     -1.692404
  C      -4.429501      2.056104     -1.450263
  O      -4.730335      1.452836     -0.161618
  C      -4.667619      0.092268     -0.121886
  O      -4.503401     -0.638239     -1.090876
  N      -4.833879     -0.333946      1.166636
  C      -4.615696     -1.704150      1.556556
  C      -3.214265     -1.995243      2.172277
  C      -2.105633     -1.627979      1.166189
  C      -0.725823     -1.645462      1.822789
  C      -0.615680     -0.529067      2.890807
  C      -2.000508     -0.001552      3.295782
  C      -2.998461     -1.149153      3.458662
  C     -10.126845     -0.745381     11.074824
  C     -10.163588     -1.901131     10.075173
  C      -8.852006     -2.014851      9.326941
  O      -8.969551     -3.129398      8.393323
  C      -7.882539     -3.384011      7.639633
  O      -6.830391     -2.734400      7.722178
  N      -8.104358     -4.435257      6.811969
  C      -7.108767     -4.974739      5.910030
  C      -7.294889     -4.599275      4.410704
  C      -8.583244     -5.282645      3.895084
  C      -9.098473     -4.664802      2.593427
  C      -9.593652     -3.223418      2.837366
  C      -8.916046     -2.605350      4.070480
  C      -7.461973     -3.062398      4.212517
  C      -1.184310      2.959412      7.981755
  C      -1.873193      1.654310      7.586027
  C      -0.885231      0.506868      7.511922
  O      -1.621496     -0.688595      7.148230
  C      -0.876172     -1.715169      6.654056
  O       0.340323     -1.695441      6.511794
  N      -1.694444     -2.766941      6.340826
  C      -1.182025     -3.850203      5.531907
  C      -1.714618     -5.267105      5.833526
  C      -1.912695     -5.474214      7.351274
  C      -0.615022     -5.259878      8.150720
  C       0.629885     -5.865562      7.462557
  C       0.231115     -6.888083      6.399925
  C      -0.629540     -6.261203      5.293622
  H      -2.570140      3.950544     -0.513302
  H      -1.109421      2.994852     -0.849485
  H      -2.274834      2.437417      0.368551
  H      -2.523320      1.130676     -1.788448
  H      -2.793598      2.633034     -2.673650
  H      -4.925327      1.475311     -2.239555
  H      -4.886198      3.053217     -1.386047
  H      -4.886009      0.382958      1.883926
  H      -4.766191     -2.326443      0.663893
  H      -5.367952     -1.988028      2.308742
  H      -2.155986     -2.247259      0.262707
  H      -2.318165     -0.608146      0.814834
  H       0.056089     -1.528824      1.058985
  H      -0.556363     -2.631795      2.287539
  H      -0.093802     -0.912205      3.780841
  H      -0.006160      0.302988      2.507982
  H      -2.367378      0.721074      2.548854
  H      -1.931315      0.549002      4.246307
  H      -2.614951     -1.809323      4.244099
  H      -3.961319     -0.769611      3.832178
  H      -9.948714      0.215356     10.569211
  H      -9.330134     -0.885175     11.820562
  H     -11.079624     -0.667329     11.614893
  H     -10.980183     -1.751694      9.351412
  H     -10.364839     -2.849854     10.596898
  H      -8.009817     -2.213839     10.006034
  H      -8.626754     -1.101530      8.756144
  H      -9.010279     -4.886334      6.891494
  H      -7.112680     -6.073417      5.996110
  H      -6.129408     -4.622653      6.253748
  H      -8.449411     -6.369914      3.820506
  H      -9.356388     -5.142402      4.667630
  H      -9.901224     -5.285395      2.170294
  H      -8.291150     -4.654860      1.843494
  H      -9.389063     -2.607310      1.948816
  H     -10.685022     -3.216263      2.976225
  H      -9.473188     -2.865375      4.983753
  H      -8.941120     -1.507350      4.007823
  H      -6.994881     -2.514517      5.036647
  H      -6.915650     -2.785657      3.298523
  H      -1.906989      3.784930      8.032602
  H      -0.407735      3.237673      7.253744
  H      -0.703911      2.874941      8.967981
  H      -2.664877      1.405180      8.310304
  H      -2.361702      1.763689      6.603879
  H      -0.389539      0.335280      8.481052
  H      -0.103800      0.689262      6.760024
  H      -2.691349     -2.573388      6.394437
  H      -0.098436     -3.841526      5.695880
  H      -1.334132     -3.658790      4.451483
  H      -2.695111     -4.788871      7.706477
  H      -2.287344     -6.496186      7.514610
  H      -0.462312     -4.185294      8.319978
  H      -0.757392     -5.714125      9.142638
  H       1.286675     -6.333853      8.209183
  H       1.226577     -5.068545      6.990794
  H      -0.326594     -7.711897      6.876632
  H       1.122880     -7.344452      5.944807
  H      -1.089827     -7.069104      4.713002
  H       0.010622     -5.712512      4.584131
  N      -4.567985     -3.038637      5.167434
  N      -4.757831     -2.208289      6.031660
  H      -5.574880     -2.415822      6.695114
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.899620442027
  N      -3.230417     -3.456192      2.505215
  C      -2.828762     -4.338632      1.389020
  C      -2.637465     -5.767418      1.863754
  N      -3.778434     -6.193436      2.707412
  C      -5.020942     -6.405649      1.939186
  C      -6.193343     -6.287324      2.884654
  N      -6.044269     -5.081674      3.719556
  Mo     -4.189669     -4.377962      3.974585
  N      -3.018972     -5.483236      5.153365
  C      -3.493265     -6.873959      5.070312
  C      -3.447216     -7.342403      3.603558
  H      -4.527625     -6.935862      5.443625
  H      -2.890614     -7.543258      5.701934
  H      -4.156694     -8.165104      3.438114
  H      -2.447598     -7.710856      3.339703
  H      -7.104213     -6.250546      2.273992
  H      -6.275044     -7.191746      3.518477
  H      -5.088574     -5.613742      1.180414
  H      -5.010043     -7.380977      1.423618
  H      -1.857781     -4.019118      0.984485
  H      -3.546340     -4.280051      0.550761
  H      -1.740217     -5.816909      2.494808
  H      -2.499692     -6.452170      1.008724
  C      -2.199937      2.915085     -0.669105
  C      -2.943256      2.116989     -1.738891
  C      -4.442312      2.020960     -1.499323
  O      -4.743794      1.432899     -0.203808
  C      -4.679183      0.073023     -0.148039
  O      -4.512665     -0.668457     -1.108272
  N      -4.842248     -0.338788      1.145641
  C      -4.622373     -1.704813      1.548987
  C      -3.221068     -1.989030      2.167860
  C      -2.111498     -1.619174      1.163583
  C      -0.733058     -1.630899      1.823434
  C      -0.629265     -0.512869      2.890597
  C      -2.017064      0.011814      3.289808
  C      -3.010837     -1.139576      3.453308
  C     -10.129420     -0.748248     11.072437
  C     -10.165890     -1.904323     10.073163
  C      -8.854058     -2.018361      9.325375
  O      -8.971298     -3.132941      8.391796
  C      -7.883204     -3.388612      7.639874
  O      -6.830360     -2.740491      7.724839
  N      -8.105911     -4.437149      6.809041
  C      -7.110125     -4.976305      5.907065
  C      -7.294556     -4.597818      4.408024
  C      -8.582903     -5.278900      3.889820
  C      -9.096501     -4.658453      2.588775
  C      -9.589327     -3.216413      2.833633
  C      -8.911669     -2.600167      4.067614
  C      -7.458805     -3.060296      4.211760
  C      -1.136885      2.938007      8.077222
  C      -1.839647      1.646213      7.662294
  C      -0.859847      0.494939      7.552683
  O      -1.607273     -0.688456      7.171649
  C      -0.868800     -1.718441      6.675147
  O       0.349353     -1.710813      6.545340
  N      -1.695011     -2.759740      6.347176
  C      -1.186052     -3.841422      5.533954
  C      -1.716196     -5.260056      5.834082
  C      -1.916149     -5.469063      7.351317
  C      -0.620005     -5.255424      8.153559
  C       0.626796     -5.856984      7.465503
  C       0.230561     -6.879378      6.401860
  C      -0.629505     -6.252740      5.295011
  H      -2.593072      3.940173     -0.590942
  H      -1.128229      2.982422     -0.902062
  H      -2.298830      2.444136      0.319827
  H      -2.531635      1.098644     -1.816491
  H      -2.804506      2.585005     -2.727512
  H      -4.934113      1.428403     -2.282330
  H      -4.903166      3.017003     -1.448734
  H      -4.895236      0.385687      1.855195
  H      -4.771145     -2.334267      0.661079
  H      -5.374859     -1.984202      2.302586
  H      -2.156993     -2.240644      0.261307
  H      -2.326398     -0.600729      0.809717
  H       0.049763     -1.511734      1.060939
  H      -0.560761     -2.616159      2.289200
  H      -0.109921     -0.893302      3.783235
  H      -0.020191      0.319849      2.508686
  H      -2.383721      0.730807      2.539385
  H      -1.952910      0.565230      4.239016
  H      -2.623836     -1.796959      4.239661
  H      -3.976008     -0.764055      3.825121
  H      -9.950724      0.212258     10.566577
  H      -9.333126     -0.888061     11.818610
  H     -11.082529     -0.669738     11.611846
  H     -10.982285     -1.755126      9.349125
  H     -10.367281     -2.852892     10.595128
  H      -8.011959     -2.216631     10.004735
  H      -8.628938     -1.105248      8.754140
  H      -9.011984     -4.888077      6.887739
  H      -7.115619     -6.075114      5.991153
  H      -6.130510     -4.626358      6.251819
  H      -8.450067     -6.366217      3.813475
  H      -9.356578     -5.139295      4.661893
  H      -9.899827     -5.277285      2.164169
  H      -8.288707     -4.648627      1.839310
  H      -9.382982     -2.600257      1.945516
  H     -10.680795     -3.207273      2.971634
  H      -9.470475     -2.859297      4.980131
  H      -8.934342     -1.502095      4.005287
  H      -6.992295     -2.514709      5.037933
  H      -6.909938     -2.783161      3.299411
  H      -1.853158      3.767159      8.153402
  H      -0.366616      3.226040      7.346318
  H      -0.645861      2.829554      9.055758
  H      -2.624110      1.387086      8.390808
  H      -2.339107      1.779926      6.688595
  H      -0.353844      0.300184      8.511978
  H      -0.086351      0.689293      6.795447
  H      -2.690629     -2.556594      6.392027
  H      -0.101725     -3.832432      5.693786
  H      -1.342085     -3.647986      4.454660
  H      -2.699237     -4.784583      7.706612
  H      -2.290592     -6.491440      7.512493
  H      -0.469001     -4.181362      8.327212
  H      -0.763348     -5.713823      9.143448
  H       1.284286     -6.324426      8.212062
  H       1.221834     -5.058005      6.994926
  H      -0.326773     -7.703986      6.877676
  H       1.123295     -7.334508      5.947397
  H      -1.088326     -7.060994      4.713597
  H       0.011191     -5.703417      4.586525
  N      -4.570225     -3.034956      5.166946
  N      -4.758774     -2.206892      6.033645
  H      -5.574546     -2.415701      6.698309
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.899670796586
  N      -3.238840     -3.451224      2.501046
  C      -2.837751     -4.333314      1.384770
  C      -2.642207     -5.761476      1.859942
  N      -3.779875     -6.189560      2.706687
  C      -5.023996     -6.405237      1.942165
  C      -6.193969     -6.288529      2.890619
  N      -6.046333     -5.080973      3.723092
  Mo     -4.192668     -4.373779      3.974234
  N      -3.017984     -5.477298      5.151463
  C      -3.488304     -6.869240      5.068978
  C      -3.443763     -7.337671      3.602202
  H      -4.521918     -6.933879      5.443919
  H      -2.882625     -7.536633      5.699691
  H      -4.151298     -8.162293      3.438048
  H      -2.443718     -7.703460      3.336264
  H      -7.106551     -6.255642      2.282252
  H      -6.271642     -7.191770      3.526636
  H      -5.095950     -5.614532      1.182492
  H      -5.012512     -7.381083      1.427565
  H      -1.868042     -4.012400      0.978158
  H      -3.556818     -4.277030      0.547662
  H      -1.743293     -5.808443      2.488834
  H      -2.504700     -6.446323      1.004935
  C      -2.204762      2.914223     -0.719640
  C      -2.946396      2.097199     -1.776214
  C      -4.445156      2.002008     -1.534387
  O      -4.743919      1.426456     -0.232629
  C      -4.682352      0.066989     -0.165268
  O      -4.521910     -0.683102     -1.119885
  N      -4.843787     -0.334141      1.132038
  C      -4.628276     -1.698514      1.543327
  C      -3.228265     -1.984339      2.164042
  C      -2.116254     -1.614830      1.162021
  C      -0.739187     -1.628303      1.824931
  C      -0.636620     -0.511123      2.893281
  C      -2.025051      0.016157      3.287480
  C      -3.018773     -1.135520      3.450274
  C     -10.152393     -0.730737     11.051278
  C     -10.182061     -1.895147     10.061504
  C      -8.869391     -2.007909      9.314964
  O      -8.980195     -3.130047      8.389830
  C      -7.890309     -3.384075      7.640028
  O      -6.841253     -2.729798      7.722572
  N      -8.107347     -4.436733      6.813019
  C      -7.109211     -4.973785      5.912321
  C      -7.297616     -4.600916      4.412115
  C      -8.582805     -5.290441      3.898052
  C      -9.100630     -4.678770      2.594630
  C      -9.599826     -3.237828      2.832643
  C      -8.925224     -2.612637      4.063708
  C      -7.470238     -3.064796      4.211007
  C      -1.090397      2.911230      8.183185
  C      -1.806092      1.631008      7.754010
  C      -0.829319      0.484508      7.584913
  O      -1.586598     -0.689408      7.193073
  C      -0.856198     -1.719021      6.685168
  O       0.362259     -1.719385      6.556608
  N      -1.690364     -2.750589      6.345736
  C      -1.188564     -3.829968      5.525215
  C      -1.713302     -5.250844      5.827659
  C      -1.907653     -5.460594      7.345507
  C      -0.609408     -5.244863      8.143866
  C       0.636568     -5.842246      7.450972
  C       0.238826     -6.865855      6.389085
  C      -0.626709     -6.241570      5.285204
  H      -2.595662      3.941624     -0.663355
  H      -1.132028      2.974663     -0.949764
  H      -2.308854      2.463106      0.277902
  H      -2.533796      1.077957     -1.836221
  H      -2.807505      2.548135     -2.772624
  H      -4.937275      1.401058     -2.310718
  H      -4.907492      2.997868     -1.493424
  H      -4.893569      0.395556      1.836417
  H      -4.778405     -2.331011      0.657874
  H      -5.382053     -1.972863      2.297335
  H      -2.159499     -2.236700      0.259886
  H      -2.328999     -0.596165      0.807558
  H       0.045064     -1.508739      1.063979
  H      -0.568674     -2.614137      2.289925
  H      -0.122309     -0.893282      3.788097
  H      -0.023931      0.320125      2.514152
  H      -2.388396      0.734298      2.534749
  H      -1.963416      0.570679      4.236123
  H      -2.628667     -1.793530      4.234858
  H      -3.984287     -0.761873      3.822949
  H      -9.978104      0.226464     10.537672
  H      -9.355991     -0.860480     11.799140
  H     -11.106404     -0.652614     11.589131
  H     -10.999098     -1.756610      9.336069
  H     -10.378212     -2.840533     10.591191
  H      -8.026277     -2.195711      9.995998
  H      -8.649343     -1.098151      8.736377
  H      -9.010364     -4.893255      6.894639
  H      -7.109085     -6.072301      6.000014
  H      -6.130871     -4.617779      6.254357
  H      -8.444625     -6.377472      3.826344
  H      -9.356420     -5.151314      4.670268
  H      -9.901369     -5.303509      2.173831
  H      -8.293626     -4.668703      1.844244
  H      -9.396139     -2.625180      1.941474
  H     -10.691344     -3.232612      2.970466
  H      -9.483005     -2.869949      4.977432
  H      -8.953041     -1.514990      3.996059
  H      -7.008235     -2.514527      5.036564
  H      -6.921338     -2.787134      3.298967
  H      -1.803474      3.738173      8.301489
  H      -0.340796      3.218429      7.438710
  H      -0.571785      2.776206      9.143954
  H      -2.568230      1.351728      8.498546
  H      -2.334394      1.791473      6.799777
  H      -0.295615      0.264871      8.523477
  H      -0.078535      0.700949      6.810855
  H      -2.684423     -2.539501      6.387697
  H      -0.102595     -3.819592      5.674041
  H      -1.355522     -3.634957      4.448032
  H      -2.690649     -4.777816      7.704251
  H      -2.279550     -6.483797      7.507302
  H      -0.460455     -4.170816      8.319012
  H      -0.748434     -5.705420      9.133401
  H       1.298322     -6.307871      8.194915
  H       1.227341     -5.041336      6.978257
  H      -0.314952     -7.691396      6.867461
  H       1.130820     -7.319211      5.931404
  H      -1.086190     -7.051398      4.706314
  H       0.010443     -5.691852      4.573844
  N      -4.572103     -3.032183      5.168719
  N      -4.757369     -2.206871      6.038819
  H      -5.577156     -2.411024      6.700094
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.899723177010
  N      -3.238242     -3.452541      2.495653
  C      -2.836847     -4.336845      1.381435
  C      -2.640493     -5.764181      1.859236
  N      -3.777957     -6.191687      2.706499
  C      -5.022298     -6.408525      1.942611
  C      -6.192483     -6.288545      2.890529
  N      -6.044827     -5.078236      3.719244
  Mo     -4.190867     -4.373391      3.971045
  N      -3.016688     -5.475658      5.150494
  C      -3.486246     -6.867755      5.069755
  C      -3.441300     -7.338327      3.603742
  H      -4.520192     -6.932112      5.444012
  H      -2.880886     -7.533934      5.702004
  H      -4.148459     -8.163505      3.440762
  H      -2.441103     -7.704161      3.338315
  H      -7.104958     -6.257689      2.281958
  H      -6.270477     -7.189492      3.529843
  H      -5.093824     -5.619638      1.180960
  H      -5.011460     -7.385478      1.430175
  H      -1.867050     -4.016480      0.974563
  H      -3.555498     -4.282697      0.543830
  H      -1.741538     -5.809494      2.488203
  H      -2.502144     -6.450157      1.005254
  C      -2.231567      2.910878     -0.766180
  C      -2.967937      2.077865     -1.813989
  C      -4.465966      1.975374     -1.570839
  O      -4.760738      1.406054     -0.265432
  C      -4.689339      0.047606     -0.189431
  O      -4.524765     -0.707540     -1.139464
  N      -4.849546     -0.346538      1.110095
  C      -4.631128     -1.708374      1.528287
  C      -3.232283     -1.986956      2.154238
  C      -2.117656     -1.614296      1.156132
  C      -0.743783     -1.619878      1.825863
  C      -0.651930     -0.497309      2.889633
  C      -2.045369      0.023364      3.276233
  C      -3.032141     -1.134206      3.439392
  C     -10.145135     -0.724973     11.045599
  C     -10.176392     -1.889190     10.055671
  C      -8.860922     -2.009109      9.315195
  O      -8.974762     -3.128889      8.387504
  C      -7.884816     -3.387128      7.638797
  O      -6.830833     -2.741235      7.726626
  N      -8.106886     -4.436310      6.808633
  C      -7.110749     -4.976438      5.907741
  C      -7.295057     -4.596265      4.408892
  C      -8.582285     -5.276844      3.889045
  C      -9.089448     -4.660282      2.583906
  C      -9.581623     -3.216948      2.821994
  C      -8.912628     -2.599276      4.059757
  C      -7.460814     -3.057982      4.217106
  C      -1.067826      2.884972      8.281083
  C      -1.791778      1.612469      7.841901
  C      -0.814264      0.478091      7.607324
  O      -1.578483     -0.689298      7.209029
  C      -0.853075     -1.718873      6.695178
  O       0.365736     -1.723971      6.568434
  N      -1.691553     -2.744026      6.346313
  C      -1.191176     -3.823993      5.525642
  C      -1.713602     -5.245889      5.828601
  C      -1.910876     -5.454450      7.346231
  C      -0.614722     -5.236734      8.147571
  C       0.633869     -5.831077      7.456997
  C       0.240015     -6.857151      6.396022
  C      -0.624623     -6.235810      5.289718
  H      -2.625581      3.937813     -0.724931
  H      -1.158357      2.971603     -0.993979
  H      -2.337444      2.472854      0.236983
  H      -2.549155      1.060484     -1.862910
  H      -2.831355      2.518677     -2.815179
  H      -4.955246      1.366872     -2.343029
  H      -4.934311      2.968686     -1.535647
  H      -4.904083      0.387073      1.810006
  H      -4.777297     -2.344387      0.644691
  H      -5.386023     -1.982095      2.281452
  H      -2.153851     -2.237913      0.254932
  H      -2.333217     -0.597179      0.798998
  H       0.044069     -1.500367      1.068690
  H      -0.572322     -2.603002      2.296076
  H      -0.138900     -0.871843      3.788359
  H      -0.043087      0.335731      2.508315
  H      -2.409780      0.736290      2.519158
  H      -1.991246      0.582058      4.222784
  H      -2.639378     -1.787915      4.226250
  H      -4.001296     -0.766477      3.808444
  H      -9.962772      0.231205     10.532867
  H      -9.353257     -0.859195     11.797473
  H     -11.101456     -0.641413     11.578499
  H     -10.989187     -1.746365      9.326303
  H     -10.380214     -2.833507     10.584392
  H      -8.022197     -2.203252      9.999873
  H      -8.632532     -1.099712      8.739296
  H      -9.013556     -4.886332      6.885822
  H      -7.117022     -6.075239      5.991578
  H      -6.130808     -4.626891      6.252202
  H      -8.451161     -6.364707      3.816939
  H      -9.358246     -5.133046      4.658103
  H      -9.891347     -5.279758      2.157577
  H      -8.278115     -4.653372      1.838121
  H      -9.367835     -2.603244      1.933909
  H     -10.674061     -3.205199      2.951876
  H      -9.478055     -2.856531      4.968935
  H      -8.934618     -1.501275      3.995426
  H      -7.006328     -2.515778      5.052102
  H      -6.901359     -2.774651      3.313364
  H      -1.780165      3.704256      8.447034
  H      -0.346196      3.216852      7.519692
  H      -0.514805      2.725734      9.218685
  H      -2.524509      1.307804      8.605688
  H      -2.355340      1.795806      6.912354
  H      -0.246709      0.237438      8.520425
  H      -0.092548      0.721322      6.813705
  H      -2.685270     -2.529562      6.384889
  H      -0.104907     -3.813480      5.672126
  H      -1.360684     -3.629022      4.448990
  H      -2.695610     -4.772797      7.703435
  H      -2.281682     -6.478140      7.507594
  H      -0.468208     -4.162592      8.323872
  H      -0.754977     -5.698511      9.136381
  H       1.296193     -6.293745      8.202280
  H       1.222621     -5.028852      6.983941
  H      -0.313229     -7.682785      6.874871
  H       1.133457     -7.309665      5.940363
  H      -1.081898     -7.047349      4.711402
  H       0.013321     -5.686653      4.578663
  N      -4.569000     -3.033578      5.167697
  N      -4.752107     -2.212608      6.042004
  H      -5.569929     -2.420137      6.703823
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.899752610821
  N      -3.240549     -3.457519      2.489849
  C      -2.838376     -4.343816      1.377774
  C      -2.640173     -5.769867      1.858793
  N      -3.776181     -6.196537      2.708586
  C      -5.021467     -6.415350      1.946810
  C      -6.190587     -6.294145      2.895927
  N      -6.041467     -5.083319      3.723595
  Mo     -4.187839     -4.376149      3.969924
  N      -3.011559     -5.475184      5.150279
  C      -3.479360     -6.868001      5.072890
  C      -3.437298     -7.341112      3.607583
  H      -4.512347     -6.933298      5.449691
  H      -2.871749     -7.532561      5.704651
  H      -4.144611     -8.166795      3.447761
  H      -2.437546     -7.707114      3.340685
  H      -7.104061     -6.263559      2.288877
  H      -6.267833     -7.194539      3.536123
  H      -5.094069     -5.628009      1.183688
  H      -5.010849     -7.393228      1.436171
  H      -1.869099     -4.023409      0.969689
  H      -3.557453     -4.292300      0.540303
  H      -1.740317     -5.812875      2.486657
  H      -2.502263     -6.457692      1.006224
  C      -2.252187      2.908311     -0.794337
  C      -2.986904      2.067534     -1.837207
  C      -4.483926      1.959525     -1.591533
  O      -4.773621      1.391280     -0.284556
  C      -4.697642      0.033217     -0.205934
  O      -4.528914     -0.723205     -1.154313
  N      -4.857461     -0.358583      1.094345
  C      -4.635164     -1.719375      1.514625
  C      -3.237068     -1.992639      2.144761
  C      -2.120379     -1.619353      1.149492
  C      -0.748649     -1.616963      1.824055
  C      -0.665249     -0.490252      2.884216
  C      -2.062171      0.025226      3.265159
  C      -3.043283     -1.136897      3.428968
  C     -10.157247     -0.686090     11.015277
  C     -10.185793     -1.855955     10.031912
  C      -8.867476     -1.981545      9.297496
  O      -8.977719     -3.108544      8.378182
  C      -7.886631     -3.368887      7.632214
  O      -6.836465     -2.716104      7.713715
  N      -8.104605     -4.424545      6.809519
  C      -7.107845     -4.967532      5.911130
  C      -7.291186     -4.595881      4.409931
  C      -8.580281     -5.277969      3.895868
  C      -9.093827     -4.665673      2.591039
  C      -9.582967     -3.220668      2.826032
  C      -8.904954     -2.597260      4.056207
  C      -7.453290     -3.059141      4.205490
  C      -1.054880      2.842899      8.404232
  C      -1.782123      1.577124      7.950490
  C      -0.801970      0.463267      7.640445
  O      -1.569317     -0.698076      7.231331
  C      -0.846394     -1.720396      6.700483
  O       0.372174     -1.724297      6.571420
  N      -1.686864     -2.740050      6.340968
  C      -1.190108     -3.817912      5.515997
  C      -1.705962     -5.241715      5.822470
  C      -1.895025     -5.449548      7.341205
  C      -0.595589     -5.227005      8.135969
  C       0.652139     -5.815254      7.438755
  C       0.257816     -6.843890      6.380434
  C      -0.616544     -6.228013      5.278558
  H      -2.647177      3.935122     -0.760522
  H      -1.178837      2.968639     -1.021536
  H      -2.358583      2.476833      0.211801
  H      -2.563381      1.051935     -1.883058
  H      -2.854434      2.505017     -2.840474
  H      -4.971842      1.346956     -2.361342
  H      -4.956557      2.950838     -1.557780
  H      -4.912697      0.376509      1.792625
  H      -4.777165     -2.356432      0.631089
  H      -5.391306     -1.994555      2.266117
  H      -2.150507     -2.245668      0.249948
  H      -2.338576     -0.604109      0.788556
  H       0.041505     -1.497039      1.069388
  H      -0.574977     -2.597788      2.298211
  H      -0.153140     -0.859280      3.785844
  H      -0.059253      0.344411      2.501875
  H      -2.427645      0.733776      2.504450
  H      -2.013608      0.587814      4.209760
  H      -2.648237     -1.786463      4.217936
  H      -4.015141     -0.773609      3.795070
  H      -9.971868      0.267004     10.497859
  H      -9.368416     -0.816899     11.770944
  H     -11.115579     -0.598545     11.543899
  H     -10.995483     -1.716578      9.298452
  H     -10.392652     -2.797000     10.565294
  H      -8.031721     -2.171053      9.987197
  H      -8.636112     -1.076605      8.715845
  H      -9.009992     -4.876644      6.889577
  H      -7.114660     -6.065987      5.999590
  H      -6.127811     -4.617716      6.254800
  H      -8.449254     -6.366005      3.826226
  H      -9.353616     -5.131949      4.667141
  H      -9.899145     -5.285862      2.172268
  H      -8.287173     -4.663086      1.840251
  H      -9.374906     -2.611367      1.933576
  H     -10.674506     -3.207448      2.963322
  H      -9.465567     -2.847849      4.970092
  H      -8.924507     -1.499638      3.985212
  H      -6.986825     -2.509970      5.029395
  H      -6.902251     -2.788210      3.292535
  H      -1.768407      3.647680      8.626235
  H      -0.367532      3.208837      7.626827
  H      -0.463041      2.657837      9.313044
  H      -2.480295      1.237977      8.731989
  H      -2.384106      1.784605      7.051078
  H      -0.197464      0.199097      8.522552
  H      -0.114167      0.741859      6.828308
  H      -2.680231     -2.525567      6.383890
  H      -0.102752     -3.804356      5.653198
  H      -1.370041     -3.622510      4.441095
  H      -2.680116     -4.769944      7.701549
  H      -2.261820     -6.474275      7.505205
  H      -0.452531     -4.152438      8.312267
  H      -0.728862     -5.689987      9.125167
  H       1.320874     -6.274351      8.180521
  H       1.234203     -5.010017      6.962573
  H      -0.288533     -7.672030      6.862888
  H       1.150963     -7.292046      5.919933
  H      -1.074082     -7.042661      4.704948
  H       0.014390     -5.677633      4.562171
  N      -4.565062     -3.033242      5.164335
  N      -4.747121     -2.211024      6.037522
  H      -5.566921     -2.412751      6.699439
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.899761540010
  N      -3.243739     -3.446374      2.491550
  C      -2.837731     -4.332052      1.380071
  C      -2.640100     -5.758342      1.860221
  N      -3.778060     -6.186579      2.706780
  C      -5.021288     -6.405358      1.941548
  C      -6.192795     -6.285443      2.888083
  N      -6.045444     -5.075506      3.717063
  Mo     -4.193066     -4.367576      3.968399
  N      -3.017896     -5.465972      5.149540
  C      -3.484666     -6.858994      5.071241
  C      -3.440364     -7.331444      3.605719
  H      -4.518072     -6.925256      5.446702
  H      -2.877562     -7.523639      5.703506
  H      -4.147294     -8.157196      3.444496
  H      -2.440073     -7.697013      3.340308
  H      -7.105184     -6.254001      2.279254
  H      -6.271257     -7.186647      3.527017
  H      -5.092008     -5.617281      1.179041
  H      -5.008816     -7.382806      1.430162
  H      -1.867355     -4.010546      0.975324
  H      -3.554245     -4.279832      0.540451
  H      -1.741814     -5.801629      2.490241
  H      -2.499820     -6.445244      1.007307
  C      -2.253374      2.881610     -0.858781
  C      -2.988600      2.033574     -1.895437
  C      -4.485386      1.926785     -1.648333
  O      -4.775439      1.372869     -0.335270
  C      -4.694098      0.016307     -0.239846
  O      -4.518977     -0.750777     -1.178416
  N      -4.857621     -0.360377      1.064515
  C      -4.636530     -1.716306      1.500920
  C      -3.242598     -1.982162      2.143518
  C      -2.119531     -1.608825      1.155918
  C      -0.752867     -1.603841      1.840466
  C      -0.679098     -0.476512      2.900728
  C      -2.079115      0.039342      3.269114
  C      -3.061321     -1.122544      3.426945
  C     -10.157026     -0.722249     11.040122
  C     -10.185273     -1.884262     10.047513
  C      -8.866350     -2.004850      9.313360
  O      -8.976973     -3.124248      8.384683
  C      -7.886923     -3.380002      7.635212
  O      -6.835228     -2.729530      7.719756
  N      -8.106959     -4.431282      6.807217
  C      -7.111524     -4.970215      5.905042
  C      -7.295045     -4.591629      4.405645
  C      -8.582281     -5.273119      3.886416
  C      -9.090350     -4.657979      2.580838
  C      -9.582252     -3.214254      2.818238
  C      -8.911858     -2.595066      4.054701
  C      -7.459739     -3.054063      4.208643
  C      -0.992819      2.826758      8.472028
  C      -1.738550      1.577805      8.002216
  C      -0.775245      0.458257      7.662161
  O      -1.560120     -0.684665      7.234744
  C      -0.845282     -1.716799      6.711218
  O       0.374560     -1.735156      6.597751
  N      -1.693029     -2.725247      6.337219
  C      -1.196866     -3.806829      5.516344
  C      -1.714016     -5.230401      5.824250
  C      -1.906614     -5.435108      7.342878
  C      -0.608982     -5.211510      8.140434
  C       0.640836     -5.798261      7.445889
  C       0.250148     -6.829839      6.389111
  C      -0.623407     -6.217643      5.284437
  H      -2.649901      3.907967     -0.830066
  H      -1.180592      2.942090     -1.088552
  H      -2.356878      2.455823      0.150165
  H      -2.563829      1.018421     -1.936025
  H      -2.858197      2.465636     -2.901424
  H      -4.972774      1.305563     -2.411582
  H      -4.958527      2.918115     -1.625196
  H      -4.917205      0.382758      1.753872
  H      -4.772184     -2.362508      0.623071
  H      -5.397458     -1.984215      2.250333
  H      -2.142539     -2.235515      0.256463
  H      -2.336953     -0.594114      0.792860
  H       0.042731     -1.483275      1.091662
  H      -0.581370     -2.584334      2.316185
  H      -0.174726     -0.845109      3.806930
  H      -0.069759      0.358165      2.523634
  H      -2.438878      0.746247      2.504026
  H      -2.038317      0.604353      4.212789
  H      -2.674411     -1.768920      4.222483
  H      -4.036962     -0.758559      3.782419
  H      -9.971261      0.234884     10.530360
  H      -9.368685     -0.858977     11.795257
  H     -11.115613     -0.638789     11.568956
  H     -10.994113     -1.738457      9.314352
  H     -10.393288     -2.829387     10.573170
  H      -8.031545     -2.201359     10.002279
  H      -8.633524     -1.095129      8.739878
  H      -9.013367     -4.881797      6.884505
  H      -7.118462     -6.069075      5.988387
  H      -6.131283     -4.622000      6.250230
  H      -8.450531     -6.360956      3.814926
  H      -9.358348     -5.128802      4.655224
  H      -9.893097     -5.277759      2.156573
  H      -8.279976     -4.652619      1.834058
  H      -9.369838     -2.601153      1.929422
  H     -10.674556     -3.202809      2.949484
  H      -9.476271     -2.851352      4.964634
  H      -8.933791     -1.497165      3.988879
  H      -6.998992     -2.507893      5.037392
  H      -6.905175     -2.776857      3.299703
  H      -1.694847      3.635163      8.716442
  H      -0.309203      3.199608      7.694619
  H      -0.394173      2.618372      9.371360
  H      -2.433356      1.232535      8.783979
  H      -2.346449      1.808305      7.112688
  H      -0.166311      0.169240      8.533241
  H      -0.090461      0.744822      6.849876
  H      -2.685327     -2.502616      6.374528
  H      -0.109948     -3.793874      5.656716
  H      -1.374003     -3.613025      4.440593
  H      -2.692362     -4.754242      7.699261
  H      -2.274397     -6.459319      7.508112
  H      -0.467024     -4.136886      8.317263
  H      -0.743944     -5.675032      9.129146
  H       1.309701     -6.254184      8.189484
  H       1.221627     -4.992547      6.968989
  H      -0.295702     -7.657842      6.872369
  H       1.144784     -7.277483      5.931035
  H      -1.079673     -7.034078      4.712445
  H       0.007949     -5.668741      4.567293
  N      -4.572592     -3.029765      5.167120
  N      -4.756185     -2.213230      6.044831
  H      -5.576150     -2.421994      6.703962
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.899774259524
  N      -3.239861     -3.449005      2.488328
  C      -2.835424     -4.336177      1.377320
  C      -2.637873     -5.761727      1.859106
  N      -3.775200     -6.188162      2.707129
  C      -5.019162     -6.406582      1.943334
  C      -6.189680     -6.285337      2.890719
  N      -6.041440     -5.074611      3.718601
  Mo     -4.188177     -4.367919      3.967616
  N      -3.014554     -5.467187      5.149803
  C      -3.482508     -6.859877      5.071660
  C      -3.437681     -7.332640      3.606440
  H      -4.516007     -6.925257      5.446897
  H      -2.876064     -7.525012      5.704094
  H      -4.144115     -8.158810      3.445081
  H      -2.437068     -7.697752      3.341674
  H      -7.102193     -6.253858      2.282260
  H      -6.268278     -7.186140      3.530162
  H      -5.090155     -5.619129      1.180213
  H      -5.007808     -7.384510      1.432755
  H      -1.865605     -4.015611      0.970748
  H      -3.553226     -4.284846      0.538697
  H      -1.739169     -5.804339      2.488594
  H      -2.498655     -6.449941      1.007073
  C      -2.264418      2.887461     -0.880003
  C      -3.010460      2.037744     -1.907371
  C      -4.504575      1.931913     -1.644329
  O      -4.780480      1.377507     -0.328454
  C      -4.701608      0.020610     -0.235118
  O      -4.537610     -0.745729     -1.176209
  N      -4.852606     -0.357239      1.070470
  C      -4.632671     -1.714118      1.503911
  C      -3.236399     -1.984658      2.139902
  C      -2.118209     -1.614833      1.145140
  C      -0.747237     -1.609977      1.820858
  C      -0.665349     -0.482860      2.880600
  C      -2.061882      0.035148      3.257373
  C      -3.044492     -1.125427      3.422039
  C     -10.149315     -0.702527     11.026960
  C     -10.179473     -1.868954     10.039591
  C      -8.860740     -1.994901      9.305974
  O      -8.973815     -3.116579      8.380515
  C      -7.883936     -3.375766      7.632362
  O      -6.830405     -2.728826      7.718725
  N      -8.104629     -4.428669      6.806685
  C      -7.109055     -4.970455      5.906350
  C      -7.291109     -4.590240      4.407390
  C      -8.578803     -5.269498      3.886345
  C      -9.084475     -4.651251      2.581222
  C      -9.575988     -3.207867      2.821107
  C      -8.906734     -2.592138      4.059870
  C      -7.454920     -3.051944      4.214567
  C      -1.025571      2.817742      8.495890
  C      -1.763625      1.561899      8.033150
  C      -0.794037      0.450165      7.685663
  O      -1.571617     -0.697814      7.258943
  C      -0.851824     -1.720329      6.722848
  O       0.367398     -1.729065      6.602443
  N      -1.694117     -2.731877      6.346385
  C      -1.194520     -3.808453      5.521408
  C      -1.711061     -5.233085      5.825796
  C      -1.904178     -5.441429      7.343914
  C      -0.606968     -5.219335      8.142646
  C       0.643264     -5.804217      7.447359
  C       0.253357     -6.833420      6.388001
  C      -0.619675     -6.218704      5.284278
  H      -2.659092      3.914502     -0.850461
  H      -1.193692      2.945543     -1.119808
  H      -2.359172      2.464555      0.130996
  H      -2.586506      1.022404     -1.950619
  H      -2.890181      2.467489     -2.915664
  H      -5.000666      1.311896     -2.403016
  H      -4.976762      2.923529     -1.615390
  H      -4.906443      0.385014      1.761245
  H      -4.773311     -2.359180      0.626093
  H      -5.391327     -1.981106      2.255903
  H      -2.146963     -2.244073      0.247661
  H      -2.337113     -0.601106      0.780114
  H       0.043364     -1.489740      1.066698
  H      -0.572664     -2.590484      2.295509
  H      -0.156960     -0.853104      3.783948
  H      -0.056329      0.350805      2.500696
  H      -2.425739      0.742274      2.494491
  H      -2.013394      0.600440      4.200445
  H      -2.651808     -1.773099      4.213619
  H      -4.016850     -0.760817      3.785739
  H      -9.961781      0.251933     10.512877
  H      -9.361367     -0.837210     11.782857
  H     -11.107795     -0.614962     11.555335
  H     -10.988040     -1.725070      9.305734
  H     -10.389120     -2.811348     10.569448
  H      -8.026347     -2.191242      9.995420
  H      -8.625774     -1.087508      8.729603
  H      -9.012216     -4.876941      6.883044
  H      -7.118136     -6.069248      5.989793
  H      -6.128562     -4.623626      6.252253
  H      -8.448487     -6.357369      3.813418
  H      -9.355367     -5.125404      4.654709
  H      -9.886823     -5.269586      2.154083
  H      -8.272764     -4.644414      1.835953
  H      -9.361999     -2.592695      1.934108
  H     -10.668431     -3.196197      2.951025
  H      -9.472232     -2.850497      4.968592
  H      -8.928215     -1.494053      3.996904
  H      -6.996324     -2.508725      5.046409
  H      -6.898373     -2.771323      3.308025
  H      -1.733003      3.620141      8.744577
  H      -0.351208      3.195729      7.712908
  H      -0.418679      2.616649      9.391369
  H      -2.449573      1.211070      8.820421
  H      -2.380462      1.786473      7.148308
  H      -0.178566      0.162890      8.552576
  H      -0.115151      0.743909      6.870846
  H      -2.687349     -2.515684      6.387930
  H      -0.107722     -3.794361      5.662706
  H      -1.370632     -3.611818      4.445975
  H      -2.690332     -4.761712      7.701463
  H      -2.271745     -6.466086      7.506811
  H      -0.465272     -4.145042      8.321888
  H      -0.742316     -5.685033      9.130280
  H       1.311896     -6.261542      8.190297
  H       1.223970     -4.997257      6.972505
  H      -0.292469     -7.662755      6.868990
  H       1.148385     -7.279768      5.929434
  H      -1.075450     -7.033539      4.709699
  H       0.012069     -5.667630      4.569125
  N      -4.565629     -3.027253      5.164044
  N      -4.748358     -2.208303      6.040073
  H      -5.567035     -2.415571      6.701689
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.899781912520
  N      -3.236272     -3.454233      2.487091
  C      -2.831646     -4.342407      1.376771
  C      -2.634171     -5.767453      1.860169
  N      -3.771500     -6.192871      2.708847
  C      -5.015206     -6.412611      1.944968
  C      -6.185843     -6.290857      2.892081
  N      -6.037619     -5.079703      3.719324
  Mo     -4.184579     -4.371490      3.967007
  N      -3.011564     -5.468901      5.151158
  C      -3.478956     -6.861898      5.074355
  C      -3.434010     -7.336293      3.609572
  H      -4.512245     -6.927385      5.450085
  H      -2.871928     -7.526151      5.707167
  H      -4.140350     -8.162687      3.449045
  H      -2.433314     -7.701636      3.345433
  H      -7.098142     -6.259659      2.283406
  H      -6.264435     -7.191420      3.531832
  H      -5.086257     -5.626036      1.180970
  H      -5.003308     -7.391175      1.435600
  H      -1.861777     -4.022386      0.970030
  H      -3.549341     -4.291727      0.538054
  H      -1.735485     -5.809309      2.489746
  H      -2.495085     -6.456839      1.009067
  C      -2.293365      2.911207     -0.870677
  C      -3.038431      2.058797     -1.896438
  C      -4.530261      1.940381     -1.625665
  O      -4.796115      1.380881     -0.309783
  C      -4.711943      0.023941     -0.221477
  O      -4.550493     -0.738488     -1.166176
  N      -4.855690     -0.359414      1.083369
  C      -4.631330     -1.717741      1.510133
  C      -3.232222     -1.989538      2.139230
  C      -2.118254     -1.618998      1.139883
  C      -0.743839     -1.617516      1.808438
  C      -0.655301     -0.494478      2.871953
  C      -2.049139      0.026195      3.254666
  C      -3.033966     -1.132173      3.421462
  C     -10.166263     -0.677939     10.999974
  C     -10.190786     -1.850178     10.019361
  C      -8.870868     -1.974999      9.287681
  O      -8.977991     -3.103438      8.369693
  C      -7.886268     -3.362798      7.624463
  O      -6.836740     -2.708786      7.705945
  N      -8.101674     -4.421369      6.804731
  C      -7.104008     -4.963422      5.906738
  C      -7.287769     -4.592580      4.405647
  C      -8.576054     -5.276423      3.891165
  C      -9.088241     -4.664404      2.585554
  C      -9.580934     -3.220746      2.821196
  C      -8.905820     -2.597761      4.053228
  C      -7.452868     -3.056102      4.201692
  C      -1.006630      2.809130      8.510532
  C      -1.748556      1.557410      8.043322
  C      -0.783096      0.441372      7.698368
  O      -1.563807     -0.701834      7.264127
  C      -0.845602     -1.725195      6.726700
  O       0.374106     -1.738119      6.610707
  N      -1.689879     -2.732846      6.345296
  C      -1.190868     -3.810279      5.521379
  C      -1.707968     -5.234593      5.826695
  C      -1.900586     -5.442271      7.344940
  C      -0.603106     -5.219944      8.143145
  C       0.646811     -5.805683      7.448015
  C       0.256495     -6.834855      6.388827
  C      -0.617024     -6.220685      5.285202
  H      -2.696430      3.934774     -0.834911
  H      -1.224654      2.979075     -1.116866
  H      -2.378204      2.484003      0.139229
  H      -2.606429      1.047143     -1.945608
  H      -2.927554      2.493013     -2.903894
  H      -5.025138      1.318109     -2.383289
  H      -5.009930      2.928267     -1.592333
  H      -4.907671      0.379717      1.777631
  H      -4.774215     -2.359245      0.630134
  H      -5.386657     -1.989316      2.263854
  H      -2.152112     -2.246126      0.241105
  H      -2.337956     -0.604245      0.778090
  H       0.042764     -1.495178      1.050409
  H      -0.567344     -2.599902      2.278459
  H      -0.145373     -0.869620      3.772429
  H      -0.044833      0.338779      2.493607
  H      -2.414143      0.735403      2.494239
  H      -1.995570      0.589884      4.198380
  H      -2.640292     -1.781591      4.211354
  H      -4.004231     -0.765444      3.788769
  H      -9.982513      0.274331     10.480525
  H      -9.378227     -0.804900     11.757119
  H     -11.125425     -0.591446     11.527288
  H     -10.999291     -1.713783      9.284010
  H     -10.397043     -2.790328     10.554486
  H      -8.036258     -2.163091      9.979163
  H      -8.639448     -1.070446      8.705518
  H      -9.007022     -4.873671      6.884037
  H      -7.109231     -6.061807      5.995732
  H      -6.124658     -4.611680      6.250786
  H      -8.443778     -6.364244      3.822042
  H      -9.350387     -5.131033      4.661538
  H      -9.891606     -5.285738      2.164716
  H      -8.279949     -4.659725      1.836586
  H      -9.372750     -2.609494      1.930122
  H     -10.672682     -3.210489      2.956936
  H      -9.466361     -2.852044      4.966087
  H      -8.928657     -1.500058      3.984647
  H      -6.987130     -2.505779      5.024960
  H      -6.903450     -2.783716      3.288226
  H      -1.711648      3.614300      8.757256
  H      -0.327523      3.185109      7.730733
  H      -0.404440      2.604883      9.408446
  H      -2.439800      1.209116      8.827110
  H      -2.360686      1.786256      7.156016
  H      -0.173925      0.148029      8.567716
  H      -0.097791      0.733590      6.888423
  H      -2.682568     -2.515029      6.387407
  H      -0.104096     -3.796348      5.663141
  H      -1.366461     -3.614364      4.445847
  H      -2.686567     -4.762112      7.702104
  H      -2.268342     -6.466725      7.508526
  H      -0.460985     -4.145574      8.321574
  H      -0.738296     -5.684820      9.131191
  H       1.314993     -6.263412      8.191124
  H       1.228242     -4.999168      6.973303
  H      -0.289197     -7.664140      6.870065
  H       1.151452     -7.281276      5.930186
  H      -1.073438     -7.036001      4.711717
  H       0.014087     -5.670221      4.568993
  N      -4.563222     -3.027602      5.159742
  N      -4.747760     -2.205480      6.032472
  H      -5.569678     -2.408612      6.691781
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.899786347572
  N      -3.236333     -3.451957      2.487881
  C      -2.831748     -4.339880      1.377327
  C      -2.634555     -5.765054      1.860443
  N      -3.772067     -6.190523      2.708934
  C      -5.015770     -6.410088      1.944841
  C      -6.186498     -6.288298      2.891876
  N      -6.038117     -5.077308      3.719250
  Mo     -4.184959     -4.369335      3.967315
  N      -3.011440     -5.466567      5.150829
  C      -3.478590     -6.859682      5.074337
  C      -3.434634     -7.334129      3.609488
  H      -4.511574     -6.925341      5.450923
  H      -2.870902     -7.523771      5.706658
  H      -4.141419     -8.160193      3.449308
  H      -2.434235     -7.699991      3.344889
  H      -7.098762     -6.256816      2.283044
  H      -6.265281     -7.188908      3.531523
  H      -5.086678     -5.623397      1.180950
  H      -5.003910     -7.388606      1.435396
  H      -1.861709     -4.019755      0.970889
  H      -3.549267     -4.288828      0.538511
  H      -1.735943     -5.807183      2.490118
  H      -2.495491     -6.454308      1.009230
  C      -2.298760      2.907326     -0.893708
  C      -3.044975      2.050244     -1.914751
  C      -4.535878      1.930057     -1.639694
  O      -4.797967      1.375234     -0.321097
  C      -4.712631      0.018770     -0.228068
  O      -4.549957     -0.746859     -1.170009
  N      -4.854539     -0.360185      1.078221
  C      -4.630764     -1.717287      1.508852
  C      -3.232503     -1.987615      2.139778
  C      -2.117517     -1.617477      1.141569
  C      -0.743863     -1.616842      1.811663
  C      -0.656001     -0.494699      2.876306
  C      -2.049979      0.027871      3.256122
  C      -3.036590     -1.129177      3.421662
  C     -10.169055     -0.675282     10.996020
  C     -10.192661     -1.848787     10.016920
  C      -8.871634     -1.975401      9.287551
  O      -8.978305     -3.104455      8.370262
  C      -7.886124     -3.364518      7.625962
  O      -6.836576     -2.710519      7.707533
  N      -8.101530     -4.422747      6.805802
  C      -7.104023     -4.963620      5.906892
  C      -7.288217     -4.591256      4.406176
  C      -8.575922     -5.275272      3.890525
  C      -9.086813     -4.662920      2.584596
  C      -9.580203     -3.219477      2.820199
  C      -8.907022     -2.596991      4.053509
  C      -7.454027     -3.054651      4.203630
  C      -0.998588      2.798960      8.540507
  C      -1.742591      1.550182      8.069019
  C      -0.778766      0.436905      7.711392
  O      -1.561736     -0.702730      7.271394
  C      -0.844584     -1.726098      6.732277
  O       0.375414     -1.741203      6.618865
  N      -1.690239     -2.730091      6.344858
  C      -1.191690     -3.806857      5.519873
  C      -1.707444     -5.231715      5.825201
  C      -1.898380     -5.440227      7.343528
  C      -0.600290     -5.217587      8.140630
  C       0.649314     -5.802189      7.443974
  C       0.258665     -6.830943      6.384504
  C      -0.616437     -6.216902      5.282107
  H      -2.703993      3.930098     -0.859636
  H      -1.230960      2.976850     -1.143393
  H      -2.379477      2.482933      0.117719
  H      -2.611167      1.039276     -1.961988
  H      -2.937734      2.481625     -2.923789
  H      -5.031442      1.304018     -2.393722
  H      -5.017182      2.917263     -1.609095
  H      -4.907731      0.381011      1.770199
  H      -4.772553     -2.360969      0.630225
  H      -5.386767     -1.987266      2.262509
  H      -2.150893     -2.244772      0.242780
  H      -2.336686     -0.602663      0.779597
  H       0.043561     -1.494255      1.054520
  H      -0.568233     -2.599658      2.281132
  H      -0.148850     -0.871272      3.777778
  H      -0.043258      0.337827      2.500122
  H      -2.412673      0.737224      2.494725
  H      -1.997393      0.591906      4.199675
  H      -2.646042     -1.778157      4.213540
  H      -4.007385     -0.760806      3.785977
  H      -9.984100      0.276212     10.475589
  H      -9.382216     -0.801575     11.754528
  H     -11.128955     -0.587662     11.521802
  H     -10.999850     -1.712835      9.280037
  H     -10.400427     -2.788107     10.552916
  H      -8.038318     -2.163692      9.980536
  H      -8.638458     -1.071547      8.705023
  H      -9.007190     -4.874579      6.884221
  H      -7.108759     -6.062083      5.994915
  H      -6.124787     -4.611775      6.251095
  H      -8.443297     -6.363064      3.821208
  H      -9.350930     -5.130331      4.660262
  H      -9.889465     -5.284328      2.162511
  H      -8.277568     -4.657749      1.836639
  H      -9.370745     -2.607710      1.929773
  H     -10.672159     -3.209495      2.954267
  H      -9.468544     -2.852241      4.965488
  H      -8.930438     -1.499243      3.985791
  H      -6.990103     -2.504924      5.028320
  H      -6.903354     -2.780685      3.291419
  H      -1.702731      3.602254      8.795796
  H      -0.323534      3.180204      7.759762
  H      -0.391981      2.589610      9.434248
  H      -2.429776      1.196631      8.854023
  H      -2.359553      1.784844      7.186488
  H      -0.165697      0.136575      8.575676
  H      -0.096675      0.735370      6.901048
  H      -2.682807     -2.511982      6.388901
  H      -0.104759     -3.792108      5.660501
  H      -1.368590     -3.610694      4.444663
  H      -2.684484     -4.760734      7.701774
  H      -2.265367     -6.464976      7.506936
  H      -0.458554     -4.143270      8.319614
  H      -0.734236     -5.683155      9.128523
  H       1.318357     -6.260050      8.186233
  H       1.229947     -4.995051      6.969339
  H      -0.285898     -7.660954      6.865781
  H       1.153537     -7.276385      5.924734
  H      -1.073058     -7.032364      4.708937
  H       0.013441     -5.665821      4.565292
  N      -4.562841     -3.025724      5.160580
  N      -4.746688     -2.204019      6.033931
  H      -5.569124     -2.406702      6.692699
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.899793034860
  N      -3.232807     -3.449953      2.488004
  C      -2.827936     -4.338119      1.377779
  C      -2.631646     -5.763212      1.861438
  N      -3.770060     -6.187867      2.709272
  C      -5.013118     -6.407715      1.944024
  C      -6.184667     -6.285425      2.890028
  N      -6.036552     -5.074341      3.717147
  Mo     -4.183464     -4.366172      3.966488
  N      -3.011557     -5.462822      5.151633
  C      -3.478540     -6.856109      5.075315
  C      -3.433775     -7.331208      3.610653
  H      -4.511652     -6.921749      5.451571
  H      -2.870938     -7.519876      5.708012
  H      -4.140817     -8.157012      3.450337
  H      -2.433345     -7.697696      3.347011
  H      -7.096434     -6.253781      2.280336
  H      -6.264203     -7.185857      3.529808
  H      -5.083330     -5.621398      1.179687
  H      -5.000796     -7.386507      1.435149
  H      -1.857511     -4.018256      0.971885
  H      -3.545043     -4.286819      0.538632
  H      -1.733506     -5.805471      2.491775
  H      -2.492354     -6.452892      1.010621
  C      -2.321088      2.911715     -0.946981
  C      -3.076047      2.044360     -1.952887
  C      -4.562473      1.917921     -1.657584
  O      -4.805049      1.369813     -0.332489
  C      -4.716136      0.014095     -0.233341
  O      -4.560315     -0.756145     -1.172761
  N      -4.847669     -0.358673      1.075689
  C      -4.626169     -1.714764      1.510235
  C      -3.227540     -1.985919      2.139280
  C      -2.114070     -1.619046      1.138466
  C      -0.738791     -1.621255      1.805219
  C      -0.646212     -0.500793      2.871422
  C      -2.037925      0.027468      3.251545
  C      -3.028859     -1.125477      3.419495
  C     -10.172150     -0.670667     10.989987
  C     -10.194020     -1.844996     10.011851
  C      -8.872283     -1.971274      9.283716
  O      -8.977760     -3.100681      8.366684
  C      -7.885768     -3.359506      7.621644
  O      -6.836370     -2.705191      7.703361
  N      -8.099671     -4.419749      6.803700
  C      -7.102024     -4.959827      5.904446
  C      -7.286907     -4.588531      4.403465
  C      -8.573985     -5.273901      3.888011
  C      -9.085690     -4.662127      2.582112
  C      -9.580265     -3.219010      2.817400
  C      -8.906723     -2.595290      4.049902
  C      -7.453422     -3.052294      4.199184
  C      -0.983958      2.775947      8.604088
  C      -1.732412      1.534437      8.120861
  C      -0.772420      0.424718      7.743236
  O      -1.559550     -0.706190      7.287841
  C      -0.843791     -1.729419      6.746205
  O       0.377044     -1.749969      6.642190
  N      -1.691613     -2.725488      6.344203
  C      -1.192059     -3.802957      5.521014
  C      -1.707951     -5.227788      5.826574
  C      -1.899535     -5.435665      7.344852
  C      -0.601974     -5.212664      8.142648
  C       0.648180     -5.796870      7.446663
  C       0.258594     -6.826012      6.387185
  C      -0.616483     -6.212979      5.284280
  H      -2.732100      3.932194     -0.913009
  H      -1.257300      2.986308     -1.211896
  H      -2.385034      2.492712      0.067932
  H      -2.637133      1.035616     -2.000416
  H      -2.985057      2.470789     -2.965620
  H      -5.064293      1.284602     -2.401278
  H      -5.048412      2.902898     -1.627046
  H      -4.898530      0.385188      1.764935
  H      -4.770161     -2.360747      0.633572
  H      -5.381407     -1.981524      2.265878
  H      -2.151135     -2.247425      0.240446
  H      -2.332319     -0.604205      0.776023
  H       0.046714     -1.498856      1.046036
  H      -0.563214     -2.605026      2.272714
  H      -0.140996     -0.880494      3.772731
  H      -0.029616      0.329460      2.496614
  H      -2.398661      0.737001      2.489383
  H      -1.982289      0.592841      4.194123
  H      -2.641805     -1.773856      4.213477
  H      -3.998406     -0.752182      3.782067
  H      -9.988062      0.280617     10.468851
  H      -9.385485     -0.795435     11.748940
  H     -11.132350     -0.583722     11.515336
  H     -11.000630     -1.710211      9.274113
  H     -10.401624     -2.784029     10.548421
  H      -8.039500     -2.159018      9.977508
  H      -8.638999     -1.067522      8.701091
  H      -9.005226     -4.871798      6.881993
  H      -7.105409     -6.058237      5.993125
  H      -6.123162     -4.606697      6.248194
  H      -8.440202     -6.361605      3.818793
  H      -9.349028     -5.129767      4.657821
  H      -9.887834     -5.284259      2.160136
  H      -8.276540     -4.656399      1.834059
  H      -9.371765     -2.607495      1.926571
  H     -10.672157     -3.209934      2.952071
  H      -9.467528     -2.850387      4.962357
  H      -8.930893     -1.497597      3.981660
  H      -6.988617     -2.501312      5.022549
  H      -6.903975     -2.779328      3.285923
  H      -1.685855      3.576678      8.873387
  H      -0.312776      3.166372      7.824549
  H      -0.372845      2.555248      9.492014
  H      -2.415957      1.171987      8.904976
  H      -2.354141      1.781600      7.245090
  H      -0.157209      0.109254      8.600603
  H      -0.091721      0.734057      6.935778
  H      -2.683904     -2.505736      6.387676
  H      -0.105340     -3.787887      5.663489
  H      -1.367314     -3.607817      4.445443
  H      -2.686008     -4.756092      7.702248
  H      -2.266523     -6.460364      7.508499
  H      -0.460367     -4.138404      8.321904
  H      -0.736329     -5.678398      9.130398
  H       1.316940     -6.254406      8.189388
  H       1.228824     -4.989520      6.972392
  H      -0.285575     -7.656358      6.868359
  H       1.154036     -7.270884      5.927946
  H      -1.072834     -7.029022      4.711715
  H       0.013181     -5.662170      4.567065
  N      -4.562293     -3.021268      5.158057
  N      -4.747292     -2.198637      6.030308
  H      -5.570060     -2.401141      6.688528
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.899798974438
  N      -3.227058     -3.450003      2.485717
  C      -2.822866     -4.339292      1.376107
  C      -2.627553     -5.764008      1.861105
  N      -3.766396     -6.186932      2.709227
  C      -5.009347     -6.407201      1.943901
  C      -6.181034     -6.283641      2.889614
  N      -6.032755     -5.071798      3.715561
  Mo     -4.179277     -4.363782      3.964409
  N      -3.008542     -5.459553      5.151156
  C      -3.475814     -6.852953      5.076031
  C      -3.430971     -7.329537      3.611892
  H      -4.508947     -6.917972      5.452305
  H      -2.868263     -7.516171      5.709330
  H      -4.138432     -8.155108      3.452236
  H      -2.430694     -7.696905      3.348908
  H      -7.092583     -6.252311      2.279543
  H      -6.261014     -7.183427      3.530242
  H      -5.079326     -5.621666      1.178737
  H      -4.997115     -7.386534      1.436090
  H      -1.852328     -4.020398      0.969811
  H      -3.540229     -4.288236      0.537151
  H      -1.729506     -5.806195      2.491560
  H      -2.488729     -6.454694      1.011044
  C      -2.357325      2.922554     -1.010850
  C      -3.123304      2.041976     -1.996792
  C      -4.603184      1.906639     -1.674239
  O      -4.818848      1.364440     -0.342051
  C      -4.725866      0.009429     -0.238002
  O      -4.578650     -0.764701     -1.175708
  N      -4.840443     -0.357880      1.074016
  C      -4.620495     -1.713285      1.511035
  C      -3.220643     -1.986113      2.136512
  C      -2.109781     -1.621334      1.132129
  C      -0.731975     -1.627630      1.793613
  C      -0.633116     -0.511042      2.863484
  C      -2.021728      0.023345      3.245915
  C      -3.017681     -1.124902      3.415723
  C     -10.177239     -0.648270     10.967491
  C     -10.195826     -1.828225      9.996096
  C      -8.872302     -1.957620      9.271763
  O      -8.975432     -3.091244      8.359703
  C      -7.882342     -3.352221      7.616974
  O      -6.833604     -2.696629      7.696910
  N      -8.094824     -4.415503      6.802577
  C      -7.097169     -4.955696      5.903409
  C      -7.283132     -4.585979      4.402140
  C      -8.570065     -5.272326      3.887847
  C      -9.082490     -4.661610      2.581777
  C      -9.578084     -3.218765      2.816383
  C      -8.904228     -2.593821      4.048080
  C      -7.450614     -3.049981      4.197052
  C      -0.973401      2.742457      8.691168
  C      -1.725114      1.509823      8.190585
  C      -0.767937      0.405974      7.789902
  O      -1.557863     -0.714524      7.313613
  C      -0.842574     -1.734906      6.765828
  O       0.378998     -1.759772      6.671565
  N      -1.691476     -2.721895      6.344980
  C      -1.189784     -3.798869      5.522855
  C      -1.705433     -5.224239      5.826998
  C      -1.897925     -5.432959      7.345004
  C      -0.601160     -5.209702      8.143960
  C       0.649827     -5.792799      7.448570
  C       0.261719     -6.821539      6.388160
  C      -0.612970     -6.208545      5.284986
  H      -2.776100      3.939880     -0.976707
  H      -1.299201      3.003934     -1.295696
  H      -2.399242      2.510590      0.008102
  H      -2.677528      1.036336     -2.045369
  H      -3.053938      2.462073     -3.013895
  H      -5.113505      1.265472     -2.405307
  H      -5.095315      2.888473     -1.640997
  H      -4.889257      0.388076      1.761074
  H      -4.767844     -2.360734      0.635959
  H      -5.374028     -1.977573      2.269305
  H      -2.151939     -2.249545      0.234221
  H      -2.327287     -0.606006      0.770805
  H       0.050433     -1.503701      1.031470
  H      -0.555611     -2.613258      2.256867
  H      -0.129694     -0.895959      3.763644
  H      -0.012178      0.317105      2.491219
  H      -2.380760      0.734267      2.484268
  H      -1.961662      0.588770      4.188181
  H      -2.634128     -1.773794      4.210904
  H      -3.985461     -0.746310      3.777476
  H      -9.993314      0.300218     10.441225
  H      -9.391862     -0.767693     11.728641
  H     -11.138523     -0.559494     11.490549
  H     -11.000755     -1.698357      9.255638
  H     -10.404008     -2.764324     10.537553
  H      -8.041111     -2.141928      9.968388
  H      -8.637854     -1.056534      8.685472
  H      -9.000673     -4.867014      6.880513
  H      -7.099278     -6.053981      5.993452
  H      -6.118585     -4.600923      6.246204
  H      -8.435849     -6.360023      3.819400
  H      -9.344794     -5.128073      4.657977
  H      -9.884151     -5.284509      2.160014
  H      -8.273370     -4.655522      1.833684
  H      -9.370408     -2.607728      1.925027
  H     -10.669907     -3.210385      2.951606
  H      -9.464406     -2.848632      4.961050
  H      -8.929102     -1.496187      3.979250
  H      -6.986171     -2.498465      5.020239
  H      -6.901502     -2.776871      3.283676
  H      -1.673700      3.539029      8.976615
  H      -0.305248      3.145355      7.915387
  H      -0.358786      2.507256      9.572934
  H      -2.405600      1.135026      8.971525
  H      -2.350705      1.772413      7.322168
  H      -0.151880      0.072437      8.639736
  H      -0.087542      0.729684      6.987736
  H      -2.683615     -2.501584      6.387822
  H      -0.103389     -3.783215      5.668021
  H      -1.362692     -3.603840      4.446934
  H      -2.685158     -4.754107      7.702129
  H      -2.264416     -6.457962      7.507900
  H      -0.459924     -4.135558      8.324133
  H      -0.736059     -5.676202      9.131274
  H       1.318200     -6.250464      8.191566
  H       1.230383     -4.984769      6.975366
  H      -0.282102     -7.652671      6.868378
  H       1.157908     -7.265372      5.929355
  H      -1.068516     -7.024563      4.711776
  H       0.016783     -5.656991      4.568421
  N      -4.558149     -3.016352      5.153110
  N      -4.743906     -2.191824      6.023442
  H      -5.566621     -2.393850      6.681554
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.899806249557
  N      -3.217156     -3.451481      2.482932
  C      -2.814302     -4.342819      1.374578
  C      -2.620534     -5.766835      1.862051
  N      -3.760010     -6.186710      2.710689
  C      -5.002822     -6.407470      1.945359
  C      -6.174693     -6.281784      2.890549
  N      -6.026168     -5.068795      3.714793
  Mo     -4.172095     -4.360875      3.962410
  N      -3.003060     -5.455378      5.151854
  C      -3.470832     -6.848883      5.078746
  C      -3.426031     -7.328029      3.615547
  H      -4.504016     -6.912821      5.455008
  H      -2.863374     -7.511111      5.713152
  H      -4.134384     -8.153090      3.457188
  H      -2.426165     -7.697067      3.353372
  H      -7.085957     -6.251027      2.280030
  H      -6.255396     -7.180514      3.532565
  H      -5.072358     -5.623164      1.178886
  H      -4.990947     -7.387614      1.439107
  H      -1.843663     -4.025790      0.967232
  H      -3.532196     -4.292556      0.536004
  H      -1.722570     -5.808847      2.492612
  H      -2.482470     -6.459218      1.013256
  C      -2.416951      2.945932     -1.100381
  C      -3.194038      2.042654     -2.056646
  C      -4.663286      1.890082     -1.695767
  O      -4.838814      1.355327     -0.354551
  C      -4.738385      0.001390     -0.244286
  O      -4.603725     -0.777716     -1.179873
  N      -4.829343     -0.358823      1.071367
  C      -4.610998     -1.713314      1.511498
  C      -3.209329     -1.987949      2.132105
  C      -2.102038     -1.626456      1.122712
  C      -0.720900     -1.636744      1.777351
  C      -0.614183     -0.523268      2.849801
  C      -1.998993      0.018097      3.235605
  C      -3.000387     -1.124732      3.409313
  C     -10.183767     -0.609346     10.933416
  C     -10.198561     -1.797115      9.971521
  C      -8.872987     -1.931016      9.251761
  O      -8.972944     -3.071292      8.347748
  C      -7.878481     -3.335194      7.608026
  O      -6.831136     -2.677118      7.684810
  N      -8.088138     -4.404168      6.800388
  C      -7.090058     -4.945950      5.902713
  C      -7.276975     -4.581696      4.400114
  C      -8.563706     -5.270888      3.889227
  C      -9.079527     -4.663922      2.582817
  C      -9.576674     -3.221253      2.814862
  C      -8.899997     -2.591698      4.042687
  C      -7.445778     -3.046631      4.189641
  C      -0.965514      2.688009      8.822387
  C      -1.719214      1.469584      8.290487
  C      -0.763370      0.376360      7.858933
  O      -1.554649     -0.729525      7.351372
  C      -0.839167     -1.744177      6.793573
  O       0.383266     -1.774814      6.712968
  N      -1.688879     -2.718301      6.346131
  C      -1.184811     -3.794263      5.524935
  C      -1.699903     -5.220364      5.827581
  C      -1.892037     -5.430450      7.345459
  C      -0.595162     -5.207883      8.144399
  C       0.655610     -5.790866      7.448524
  C       0.267214     -6.818268      6.386905
  C      -0.607511     -6.203995      5.284479
  H      -2.849741      3.957460     -1.068254
  H      -1.367467      3.039222     -1.412208
  H      -2.427913      2.546145     -0.075863
  H      -2.735227      1.042942     -2.105110
  H      -3.156080      2.451895     -3.079842
  H      -5.183025      1.236344     -2.408848
  H      -5.167388      2.865675     -1.657997
  H      -4.876786      0.389808      1.755502
  H      -4.763068     -2.362430      0.638444
  H      -5.361940     -1.974600      2.273471
  H      -2.150603     -2.255321      0.225609
  H      -2.318627     -0.610819      0.761971
  H       0.057430     -1.511857      1.011186
  H      -0.543296     -2.623826      2.236964
  H      -0.111695     -0.912596      3.748657
  H       0.010966      0.302145      2.478522
  H      -2.356684      0.729893      2.474172
  H      -1.933375      0.584281      4.177002
  H      -2.620131     -1.773401      4.206201
  H      -3.965884     -0.739548      3.770187
  H     -10.000067      0.335138     10.399920
  H      -9.399785     -0.721570     11.697093
  H     -11.146275     -0.517775     11.453727
  H     -11.001600     -1.674174      9.227829
  H     -10.407270     -2.729015     10.519984
  H      -8.043575     -2.109574      9.952021
  H      -8.637461     -1.034123      8.659481
  H      -8.993946     -4.855657      6.878874
  H      -7.090475     -6.043895      5.996551
  H      -6.111881     -4.588516      6.243772
  H      -8.428172     -6.358540      3.822915
  H      -9.337355     -5.126131      4.660394
  H      -9.881082     -5.288923      2.163964
  H      -8.271940     -4.658310      1.833061
  H      -9.372605     -2.612657      1.921000
  H     -10.668092     -3.214079      2.953343
  H      -9.457775     -2.843598      4.957971
  H      -8.925610     -1.494327      3.970150
  H      -6.979491     -2.492018      5.009692
  H      -6.899050     -2.776693      3.273912
  H      -1.664831      3.477135      9.130076
  H      -0.298361      3.110972      8.056473
  H      -0.349436      2.429049      9.696411
  H      -2.398171      1.074634      9.062757
  H      -2.346541      1.755807      7.431007
  H      -0.147966      0.018439      8.699142
  H      -0.082377      0.721554      7.066161
  H      -2.680687     -2.496883      6.386838
  H      -0.098689     -3.777845      5.672501
  H      -1.355899     -3.599314      4.448732
  H      -2.679314     -4.752141      7.703512
  H      -2.258269     -6.455673      7.507594
  H      -0.453172     -4.133991      8.325339
  H      -0.730116     -5.674912      9.131456
  H       1.323618     -6.249831      8.191045
  H       1.236567     -4.982492      6.976440
  H      -0.276563     -7.649967      6.866177
  H       1.163385     -7.261575      5.927542
  H      -1.063231     -7.019401      4.710470
  H       0.022167     -5.651678      4.568410
  N      -4.551500     -3.008638      5.145623
  N      -4.738349     -2.180073      6.011947
  H      -5.561663     -2.379172      6.670096
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.899811717210
  N      -3.216606     -3.452664      2.480716
  C      -2.814630     -4.344659      1.372653
  C      -2.620748     -5.768455      1.860757
  N      -3.759727     -6.187699      2.710271
  C      -5.003028     -6.408665      1.945951
  C      -6.174308     -6.282674      2.891811
  N      -6.025510     -5.069302      3.715514
  Mo     -4.171352     -4.360971      3.961241
  N      -3.001439     -5.454900      5.150728
  C      -3.469290     -6.848440      5.078529
  C      -3.425300     -7.328459      3.615651
  H      -4.502381     -6.912032      5.455080
  H      -2.861698     -7.510282      5.713216
  H      -4.133857     -8.153548      3.458258
  H      -2.425700     -7.697783      3.352917
  H      -7.086005     -6.252435      2.281968
  H      -6.254490     -7.181105      3.534338
  H      -5.073095     -5.624563      1.179306
  H      -4.991547     -7.388902      1.439849
  H      -1.844303     -4.028123      0.964270
  H      -3.533175     -4.294964      0.534591
  H      -1.722348     -5.810302      2.490683
  H      -2.483245     -6.461175      1.012132
  C      -2.420756      2.949309     -1.107909
  C      -3.195369      2.042380     -2.062610
  C      -4.664457      1.887360     -1.701880
  O      -4.838874      1.352652     -0.360399
  C      -4.737959     -0.001231     -0.249697
  O      -4.602605     -0.780552     -1.184992
  N      -4.828200     -0.360790      1.066153
  C      -4.610638     -1.715122      1.507139
  C      -3.209332     -1.989217      2.129102
  C      -2.101302     -1.627328      1.120646
  C      -0.720734     -1.636258      1.776675
  C      -0.615833     -0.521407      2.847764
  C      -2.001408      0.018180      3.233251
  C      -3.001766     -1.125629      3.406336
  C     -10.177967     -0.602242     10.933360
  C     -10.194288     -1.790177      9.971672
  C      -8.869330     -1.925020      9.250947
  O      -8.970237     -3.065847      8.347772
  C      -7.876020     -3.330759      7.607943
  O      -6.828594     -2.672768      7.683704
  N      -8.086366     -4.400279      6.801179
  C      -7.088813     -4.943517      5.903864
  C      -7.276078     -4.581272      4.400772
  C      -8.563200     -5.271000      3.891653
  C      -9.080472     -4.665603      2.585131
  C      -9.577489     -3.222750      2.816149
  C      -8.899104     -2.591454      4.042168
  C      -7.444830     -3.046429      4.188419
  C      -0.975016      2.678425      8.845966
  C      -1.725977      1.464191      8.300270
  C      -0.767609      0.372462      7.869836
  O      -1.556282     -0.731738      7.355016
  C      -0.839420     -1.744584      6.796321
  O       0.383139     -1.775121      6.718149
  N      -1.688265     -2.717883      6.345156
  C      -1.183410     -3.793356      5.524052
  C      -1.698074     -5.219745      5.826165
  C      -1.890006     -5.430257      7.344076
  C      -0.592927     -5.208011      8.142834
  C       0.657609     -5.791219      7.446728
  C       0.268733     -6.818216      6.384883
  C      -0.605693     -6.202996      5.282691
  H      -2.855519      3.960092     -1.078806
  H      -1.371131      3.043877     -1.418846
  H      -2.432310      2.551873     -0.082573
  H      -2.734691      1.043397     -2.108441
  H      -3.157458      2.449245     -3.086773
  H      -5.183026      1.232373     -2.414690
  H      -5.170309      2.862038     -1.664365
  H      -4.878556      0.388175      1.749681
  H      -4.762365     -2.364405      0.634197
  H      -5.362132     -1.975935      2.268788
  H      -2.148660     -2.256376      0.223664
  H      -2.317891     -0.611798      0.759590
  H       0.058303     -1.511686      1.011194
  H      -0.543030     -2.622602      2.237773
  H      -0.112338     -0.908663      3.746937
  H       0.007743      0.304628      2.475145
  H      -2.359607      0.729638      2.471771
  H      -1.937069      0.584236      4.174811
  H      -2.621504     -1.773860      4.203551
  H      -3.967854     -0.741012      3.766267
  H      -9.994014      0.342028     10.399572
  H      -9.393427     -0.714942     11.696383
  H     -11.140021     -0.509928     11.454369
  H     -10.997844     -1.666987      9.228586
  H     -10.403079     -2.721834     10.520522
  H      -8.039485     -2.103344      9.950765
  H      -8.633869     -1.028557      8.657979
  H      -8.992341     -4.851327      6.880302
  H      -7.089654     -6.041355      5.998963
  H      -6.110286     -4.586097      6.244044
  H      -8.427749     -6.358700      3.826282
  H      -9.336176     -5.125427      4.663379
  H      -9.882469     -5.291182      2.167977
  H      -8.273826     -4.660710      1.834364
  H      -9.375157     -2.615368      1.921073
  H     -10.668677     -3.215593      2.956460
  H      -9.455979     -2.841502      4.958508
  H      -8.924304     -1.494200      3.967675
  H      -6.977758     -2.490956      5.007433
  H      -6.898684     -2.777907      3.271901
  H      -1.675462      3.466364      9.153929
  H      -0.301597      3.105673      8.087926
  H      -0.365462      2.411769      9.722229
  H      -2.410731      1.064846      9.065113
  H      -2.346343      1.756239      7.437801
  H      -0.156904      0.012436      8.712511
  H      -0.082948      0.720329      7.081393
  H      -2.680053     -2.496227      6.383426
  H      -0.097325     -3.776771      5.671990
  H      -1.354455     -3.598132      4.447848
  H      -2.677094     -4.752039      7.702640
  H      -2.256175     -6.455527      7.506056
  H      -0.450565     -4.134176      8.323799
  H      -0.727888     -5.675006      9.129911
  H       1.325684     -6.250522      8.188967
  H       1.238558     -4.982857      6.974619
  H      -0.275460     -7.649752      6.863943
  H       1.164617     -7.261842      5.925279
  H      -1.061230     -7.017860      4.707818
  H       0.024397     -5.650175      4.567351
  N      -4.551052     -3.007584      5.142972
  N      -4.737860     -2.177724      6.008021
  H      -5.560308     -2.376542      6.667362
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.899817910610
  N      -3.215981     -3.453001      2.477535
  C      -2.814753     -4.345914      1.370030
  C      -2.620194     -5.769198      1.859371
  N      -3.758414     -6.187873      2.710099
  C      -5.002135     -6.409946      1.946965
  C      -6.172869     -6.284088      2.893469
  N      -6.024405     -5.070067      3.716321
  Mo     -4.170719     -4.359873      3.959420
  N      -2.999411     -5.451983      5.149613
  C      -3.466261     -6.845956      5.078882
  C      -3.422962     -7.327470      3.616530
  H      -4.499111     -6.909891      5.456010
  H      -2.857857     -7.506688      5.713942
  H      -4.131302     -8.153023      3.460526
  H      -2.423472     -7.696716      3.353304
  H      -7.085031     -6.254937      2.284321
  H      -6.252070     -7.182166      3.536618
  H      -5.073162     -5.626306      1.179913
  H      -4.990581     -7.390417      1.441264
  H      -1.844912     -4.029674      0.960298
  H      -3.534049     -4.297355      0.532544
  H      -1.721278     -5.810228      2.488599
  H      -2.483061     -6.462568      1.011196
  C      -2.435794      2.954386     -1.134847
  C      -3.207890      2.037788     -2.082149
  C      -4.675396      1.877769     -1.716981
  O      -4.843402      1.346557     -0.373185
  C      -4.740285     -0.006887     -0.259066
  O      -4.606014     -0.788442     -1.192613
  N      -4.826488     -0.362936      1.057927
  C      -4.610285     -1.716407      1.501951
  C      -3.209021     -1.989830      2.124393
  C      -2.100950     -1.628587      1.115734
  C      -0.720291     -1.637077      1.771659
  C      -0.615369     -0.521258      2.841696
  C      -2.000788      0.018196      3.227630
  C      -3.001252     -1.125441      3.400904
  C     -10.171230     -0.590542     10.931830
  C     -10.189617     -1.778718      9.970444
  C      -8.866195     -1.913489      9.246887
  O      -8.968076     -3.055447      8.345262
  C      -7.874259     -3.321598      7.605173
  O      -6.826823     -2.663494      7.679289
  N      -8.085147     -4.392425      6.800263
  C      -7.087775     -4.938257      5.904407
  C      -7.275134     -4.580539      4.400155
  C      -8.562071     -5.272552      3.893439
  C      -9.081178     -4.670803      2.585960
  C      -9.579283     -3.227895      2.814071
  C      -8.899241     -2.592468      4.037087
  C      -7.444602     -3.046397      4.182985
  C      -0.974921      2.652773      8.908101
  C      -1.725178      1.452938      8.330228
  C      -0.767336      0.360248      7.900239
  O      -1.555727     -0.734162      7.365114
  C      -0.838669     -1.747130      6.807413
  O       0.384385     -1.783732      6.740601
  N      -1.688315     -2.713847      6.343523
  C      -1.182927     -3.788592      5.522254
  C      -1.695968     -5.215713      5.824572
  C      -1.887331     -5.425897      7.342653
  C      -0.589868     -5.203276      8.140795
  C       0.660443     -5.786581      7.444423
  C       0.271218     -6.813716      6.382835
  C      -0.603183     -6.198082      5.280822
  H      -2.874972      3.963429     -1.112100
  H      -1.386976      3.051489     -1.447677
  H      -2.444764      2.563529     -0.107058
  H      -2.742835      1.040546     -2.122340
  H      -3.173781      2.437860     -3.109118
  H      -5.193009      1.218029     -2.426083
  H      -5.185457      2.850305     -1.681088
  H      -4.880996      0.387561      1.739400
  H      -4.762732     -2.367231      0.630353
  H      -5.361923     -1.975010      2.264319
  H      -2.148287     -2.257840      0.218890
  H      -2.317260     -0.612978      0.754555
  H       0.058630     -1.512922      1.005999
  H      -0.542462     -2.622958      2.233633
  H      -0.110903     -0.907537      3.740782
  H       0.007635      0.304733      2.467991
  H      -2.359160      0.729750      2.466342
  H      -1.936566      0.583910      4.169398
  H      -2.620879     -1.773250      4.198374
  H      -3.967302     -0.740250      3.760408
  H      -9.988438      0.353610     10.397438
  H      -9.384964     -0.703157     11.693076
  H     -11.132141     -0.498110     11.454913
  H     -10.994895     -1.655922      9.229166
  H     -10.396941     -2.710254     10.520052
  H      -8.034736     -2.090326      9.945169
  H      -8.632626     -1.017485      8.652473
  H      -8.990992     -4.843465      6.880923
  H      -7.088781     -6.035847      6.002375
  H      -6.109083     -4.580110      6.243363
  H      -8.425712     -6.360260      3.830295
  H      -9.334681     -5.125954      4.665340
  H      -9.883126     -5.298144      2.171340
  H      -8.275482     -4.666976      1.834193
  H      -9.379785     -2.622787      1.916836
  H     -10.670173     -3.221660      2.956782
  H      -9.454857     -2.839498      4.954961
  H      -8.924679     -1.495471      3.958828
  H      -6.976624     -2.488236      4.999643
  H      -6.899488     -2.780898      3.264906
  H      -1.674400      3.441004      9.217235
  H      -0.285477      3.087059      8.168659
  H      -0.382003      2.365874      9.789351
  H      -2.425270      1.046575      9.077294
  H      -2.328244      1.762522      7.461648
  H      -0.169484     -0.010992      8.747229
  H      -0.071640      0.712351      7.123442
  H      -2.679280     -2.487614      6.374849
  H      -0.096777     -3.770923      5.669875
  H      -1.355054     -3.593405      4.446256
  H      -2.674126     -4.747423      7.701284
  H      -2.253276     -6.451110      7.505312
  H      -0.447227     -4.129403      8.321303
  H      -0.724503     -5.669811      9.128144
  H       1.328959     -6.245622      8.186414
  H       1.240904     -4.978149      6.971812
  H      -0.273206     -7.645008      6.862058
  H       1.166827     -7.257673      5.923024
  H      -1.058142     -7.012620      4.705060
  H       0.027124     -5.644480      4.566232
  N      -4.551645     -3.004626      5.138363
  N      -4.738552     -2.172526      6.001276
  H      -5.560939     -2.369974      6.661375
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.899823232613
  N      -3.215101     -3.452106      2.472618
  C      -2.814412     -4.346260      1.365921
  C      -2.619556     -5.768933      1.856821
  N      -3.757251     -6.186704      2.708690
  C      -5.001358     -6.409932      1.946605
  C      -6.171557     -6.284186      2.893775
  N      -6.023361     -5.069479      3.715676
  Mo     -4.170232     -4.357171      3.955795
  N      -2.997729     -5.447018      5.147219
  C      -3.463646     -6.841425      5.078242
  C      -3.420969     -7.324855      3.616564
  H      -4.496225     -6.905605      5.456096
  H      -2.854446     -7.501007      5.713721
  H      -4.129054     -8.150927      3.462117
  H      -2.421540     -7.694145      3.353143
  H      -7.084325     -6.256236      2.285528
  H      -6.249484     -7.181922      3.537562
  H      -5.073165     -5.626757      1.179123
  H      -4.989676     -7.390692      1.441411
  H      -1.844839     -4.030398      0.955206
  H      -3.534072     -4.298726      0.528696
  H      -1.720264     -5.809154      2.485568
  H      -2.482732     -6.463187      1.009301
  C      -2.449699      2.954620     -1.164881
  C      -3.218602      2.029841     -2.106699
  C      -4.684994      1.865018     -1.738978
  O      -4.848910      1.338347     -0.392787
  C      -4.741120     -0.014305     -0.273683
  O      -4.605405     -0.798854     -1.204491
  N      -4.824420     -0.365638      1.044662
  C      -4.609193     -1.717729      1.493178
  C      -3.208378     -1.989480      2.117009
  C      -2.099644     -1.629712      1.108673
  C      -0.719443     -1.637965      1.765632
  C      -0.614839     -0.520292      2.833740
  C      -2.000249      0.019582      3.218917
  C      -3.001445     -1.123384      3.392213
  C     -10.157534     -0.581953     10.936429
  C     -10.178810     -1.769641      9.974469
  C      -8.858321     -1.902381      9.245212
  O      -8.961732     -3.045168      8.344787
  C      -7.869362     -3.311536      7.602582
  O      -6.822321     -2.652392      7.673424
  N      -8.081163     -4.383691      6.799720
  C      -7.084655     -4.931601      5.904214
  C      -7.273909     -4.578938      4.398953
  C      -8.560644     -5.274548      3.896110
  C      -9.083881     -4.676626      2.588457
  C      -9.584605     -3.234389      2.814857
  C      -8.901219     -2.594071      4.033548
  C      -7.445596     -3.045819      4.176311
  C      -0.978685      2.623917      8.981018
  C      -1.726490      1.446086      8.356600
  C      -0.771128      0.345009      7.941792
  O      -1.558719     -0.734962      7.377553
  C      -0.840997     -1.749206      6.823143
  O       0.382573     -1.794006      6.772284
  N      -1.690874     -2.707629      6.342733
  C      -1.183354     -3.781257      5.521632
  C      -1.694841     -5.209512      5.822641
  C      -1.886775     -5.420791      7.340587
  C      -0.589515     -5.199384      8.139535
  C       0.660945     -5.782258      7.443178
  C       0.271996     -6.808148      6.380313
  C      -0.601135     -6.190424      5.278448
  H      -2.893192      3.961867     -1.147032
  H      -1.401489      3.054583     -1.478814
  H      -2.456715      2.568609     -0.135303
  H      -2.749288      1.034384     -2.142146
  H      -3.187295      2.424438     -3.135870
  H      -5.200556      1.200134     -2.444734
  H      -5.199233      2.835446     -1.705996
  H      -4.885243      0.386949      1.723249
  H      -4.761728     -2.371066      0.623496
  H      -5.361265     -1.973449      2.256166
  H      -2.146598     -2.259301      0.212006
  H      -2.315339     -0.614052      0.747028
  H       0.060212     -1.515624      1.000438
  H      -0.542732     -2.623060      2.229709
  H      -0.110049     -0.905104      3.733325
  H       0.007997      0.305265      2.458783
  H      -2.358172      0.731153      2.457431
  H      -1.936547      0.585227      4.160762
  H      -2.622361     -1.770295      4.191021
  H      -3.967583     -0.736943      3.750137
  H      -9.978086      0.362698     10.401789
  H      -9.367807     -0.694180     11.694143
  H     -11.116257     -0.490844     11.463737
  H     -10.987510     -1.647413      9.236842
  H     -10.382529     -2.701713     10.524510
  H      -8.023586     -2.077163      9.940095
  H      -8.628981     -1.006262      8.649333
  H      -8.986465     -4.835317      6.883171
  H      -7.085006     -6.028930      6.005195
  H      -6.105720     -4.572144      6.240979
  H      -8.422189     -6.362101      3.834816
  H      -9.332163     -5.127907      4.669066
  H      -9.885541     -5.306538      2.177168
  H      -8.280072     -4.672628      1.834713
  H      -9.390693     -2.631102      1.915196
  H     -10.674893     -3.230729      2.962284
  H      -9.453698     -2.838466      4.953944
  H      -8.927971     -1.497373      3.951465
  H      -6.975174     -2.483946      4.989028
  H      -6.903798     -2.783751      3.255228
  H      -1.676063      3.417440      9.280953
  H      -0.257836      3.060467      8.273512
  H      -0.420341      2.310656      9.875760
  H      -2.457544      1.037890      9.072415
  H      -2.294258      1.778986      7.472995
  H      -0.200901     -0.040310      8.801514
  H      -0.051286      0.694787      7.186343
  H      -2.680896     -2.476238      6.365487
  H      -0.097425     -3.762467      5.671065
  H      -1.354641     -3.585447      4.445698
  H      -2.673333     -4.742056      7.699181
  H      -2.253093     -6.445935      7.502622
  H      -0.446276     -4.125826      8.321203
  H      -0.724847     -5.666824      9.126365
  H       1.329263     -6.241939      8.184939
  H       1.241412     -4.973315      6.971415
  H      -0.273499     -7.639547      6.858151
  H       1.167561     -7.252250      5.920567
  H      -1.055083     -7.003776      4.700222
  H       0.030205     -5.635207      4.565985
  N      -4.552216     -2.999333      5.130998
  N      -4.739570     -2.163648      5.990352
  H      -5.560792     -2.360017      6.652664
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.899826936397
  N      -3.215334     -3.451690      2.471009
  C      -2.815086     -4.346219      1.364387
  C      -2.619356     -5.768573      1.855815
  N      -3.756412     -6.186489      2.708471
  C      -5.000791     -6.410643      1.947053
  C      -6.170665     -6.284813      2.894618
  N      -6.022615     -5.069491      3.715626
  Mo     -4.169711     -4.356608      3.954854
  N      -2.996702     -5.445418      5.146685
  C      -3.461736     -6.840166      5.078248
  C      -3.419208     -7.324048      3.616708
  H      -4.494062     -6.905007      5.456697
  H      -2.851760     -7.499231      5.713517
  H      -4.126709     -8.150699      3.462702
  H      -2.419557     -7.692756      3.353292
  H      -7.083635     -6.257546      2.286619
  H      -6.247999     -7.182203      3.538946
  H      -5.073181     -5.627955      1.179123
  H      -4.988960     -7.391711      1.442459
  H      -1.845847     -4.030123      0.953050
  H      -3.535192     -4.299173      0.527514
  H      -1.719757     -5.808016      2.484184
  H      -2.482639     -6.463203      1.008593
  C      -2.456879      2.951987     -1.172044
  C      -3.227562      2.026711     -2.111955
  C      -4.693348      1.862380     -1.741669
  O      -4.855325      1.336971     -0.394768
  C      -4.746063     -0.015460     -0.274553
  O      -4.610913     -0.800760     -1.204838
  N      -4.826120     -0.365698      1.044247
  C      -4.610473     -1.717523      1.493271
  C      -3.208748     -1.989255      2.114725
  C      -2.101731     -1.630371      1.104201
  C      -0.720402     -1.639249      1.758704
  C      -0.613243     -0.521452      2.826487
  C      -1.997640      0.019762      3.213405
  C      -2.999308     -1.122453      3.388991
  C     -10.159395     -0.577279     10.932197
  C     -10.179527     -1.766619      9.972262
  C      -8.859490     -1.898291      9.242007
  O      -8.962006     -3.042368      8.343101
  C      -7.869506     -3.308782      7.601178
  O      -6.822688     -2.649220      7.671787
  N      -8.080706     -4.381628      6.799080
  C      -7.083653     -4.929928      5.904332
  C      -7.273140     -4.578731      4.398743
  C      -8.559563     -5.275108      3.896187
  C      -9.081394     -4.678831      2.587212
  C      -9.582919     -3.236568      2.811537
  C      -8.900981     -2.594815      4.030294
  C      -7.445328     -3.045812      4.175105
  C      -0.971072      2.612842      9.006987
  C      -1.720140      1.443070      8.369399
  C      -0.767602      0.339370      7.955187
  O      -1.556921     -0.734289      7.381318
  C      -0.840113     -1.750497      6.829021
  O       0.383580     -1.799897      6.785021
  N      -1.691053     -2.704449      6.341820
  C      -1.183373     -3.778275      5.521045
  C      -1.694298     -5.206828      5.822552
  C      -1.886885     -5.417564      7.340462
  C      -0.590073     -5.196344      8.140210
  C       0.660783     -5.778854      7.444371
  C       0.272563     -6.805053      6.381565
  C      -0.599872     -6.187497      5.279120
  H      -2.899772      3.959489     -1.154340
  H      -1.409059      3.051056     -1.487572
  H      -2.462548      2.566794     -0.142114
  H      -2.758392      1.031199     -2.147608
  H      -3.198063      2.420532     -3.141473
  H      -5.210120      1.197045     -2.446109
  H      -5.207419      2.832904     -1.708663
  H      -4.887261      0.387240      1.722407
  H      -4.764460     -2.371503      0.624308
  H      -5.361389     -1.972551      2.257631
  H      -2.150571     -2.260179      0.207765
  H      -2.317897     -0.614774      0.742639
  H       0.058046     -1.517682      0.992156
  H      -0.543624     -2.624378      2.222697
  H      -0.107801     -0.906798      3.725497
  H       0.010022      0.303418      2.450780
  H      -2.356280      0.731226      2.452175
  H      -1.931871      0.585807      4.154869
  H      -2.619111     -1.769167      4.187422
  H      -3.964543     -0.735395      3.748610
  H      -9.981903      0.366750     10.395809
  H      -9.368926     -0.686891     11.689527
  H     -11.117842     -0.486810     11.460121
  H     -10.989122     -1.646920      9.235199
  H     -10.381178     -2.698128     10.524010
  H      -8.023821     -2.070862      9.936298
  H      -8.632175     -1.002606      8.644690
  H      -8.985733     -4.833730      6.882932
  H      -7.083202     -6.027136      6.006534
  H      -6.105067     -4.569250      6.240807
  H      -8.421024     -6.362738      3.836595
  H      -9.331702     -5.127378      4.668303
  H      -9.882287     -5.309435      2.175489
  H      -8.276505     -4.675319      1.834608
  H      -9.388342     -2.634045      1.911514
  H     -10.673349     -3.233276      2.957904
  H      -9.454253     -2.838591      4.950381
  H      -8.928123     -1.498198      3.947248
  H      -6.976529     -2.483347      4.988348
  H      -6.902317     -2.783617      3.254788
  H      -1.666629      3.408296      9.306101
  H      -0.242176      3.049845      8.308077
  H      -0.421890      2.291309      9.904464
  H      -2.459224      1.034359      9.076656
  H      -2.279135      1.784543      7.483441
  H      -0.204328     -0.052847      8.816457
  H      -0.041288      0.689153      7.205997
  H      -2.680439     -2.469863      6.361277
  H      -0.097466     -3.759056      5.670691
  H      -1.354698     -3.582878      4.445125
  H      -2.673504     -4.738460      7.698245
  H      -2.253551     -6.442551      7.502636
  H      -0.446830     -4.122889      8.322363
  H      -0.725953     -5.664215      9.126764
  H       1.329055     -6.238018      8.186498
  H       1.241010     -4.969710      6.972638
  H      -0.273239     -7.636377      6.859214
  H       1.168412     -7.249230      5.922439
  H      -1.053247     -7.000855      4.700448
  H       0.031925     -5.632104      4.567206
  N      -4.551525     -2.998565      5.129663
  N      -4.738705     -2.162489      5.988747
  H      -5.560484     -2.358364      6.650399
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.899830088113
  N      -3.217341     -3.451596      2.467616
  C      -2.816764     -4.347068      1.361733
  C      -2.620258     -5.768777      1.854580
  N      -3.757019     -6.186506      2.707792
  C      -5.001460     -6.412047      1.946647
  C      -6.171176     -6.285330      2.894312
  N      -6.023251     -5.068816      3.713558
  Mo     -4.170433     -4.355884      3.952474
  N      -2.997542     -5.443118      5.145502
  C      -3.461659     -6.838234      5.078186
  C      -3.419215     -7.323122      3.616917
  H      -4.493618     -6.903731      5.457563
  H      -2.850700     -7.496598      5.713230
  H      -4.126227     -8.150290      3.463528
  H      -2.419301     -7.691552      3.354034
  H      -7.084252     -6.259126      2.286376
  H      -6.247918     -7.181886      3.539842
  H      -5.074113     -5.630495      1.177601
  H      -4.989366     -7.393889      1.443595
  H      -1.847560     -4.030762      0.950428
  H      -3.536702     -4.300866      0.524679
  H      -1.720678     -5.806919      2.483092
  H      -2.483236     -6.464393      1.008234
  C      -2.454181      2.945231     -1.166080
  C      -3.225704      2.024970     -2.110357
  C      -4.692532      1.863084     -1.743341
  O      -4.859198      1.337174     -0.397295
  C      -4.747701     -0.015071     -0.277138
  O      -4.610686     -0.800109     -1.207455
  N      -4.829296     -0.365992      1.041406
  C      -4.612387     -1.717883      1.489878
  C      -3.210340     -1.989547      2.110237
  C      -2.103959     -1.632200      1.098473
  C      -0.722353     -1.641631      1.752284
  C      -0.613516     -0.523231      2.819357
  C      -1.997349      0.019899      3.205941
  C      -2.999638     -1.121506      3.383528
  C     -10.158198     -0.578481     10.930510
  C     -10.176647     -1.770188      9.973503
  C      -8.857498     -1.900079      9.241341
  O      -8.959242     -3.045633      8.344169
  C      -7.867629     -3.311033      7.600802
  O      -6.821350     -2.650335      7.669885
  N      -8.078530     -4.384336      6.799307
  C      -7.081786     -4.931425      5.903334
  C      -7.273378     -4.579378      4.398280
  C      -8.559606     -5.276357      3.896090
  C      -9.081628     -4.679483      2.587387
  C      -9.584435     -3.237831      2.812703
  C      -8.903011     -2.596487      4.031954
  C      -7.446981     -3.046443      4.176155
  C      -0.963169      2.609755      9.018685
  C      -1.714961      1.444358      8.376902
  C      -0.765849      0.338134      7.962333
  O      -1.557780     -0.731034      7.383155
  C      -0.841961     -1.749428      6.832738
  O       0.381819     -1.802474      6.794248
  N      -1.693890     -2.699659      6.340555
  C      -1.185819     -3.773854      5.520225
  C      -1.696104     -5.202702      5.822352
  C      -1.889970     -5.412761      7.340091
  C      -0.594234     -5.191326      8.141443
  C       0.657670     -5.772822      7.446756
  C       0.271331     -6.799578      6.383856
  C      -0.600252     -6.182969      5.280340
  H      -2.893872      3.954064     -1.145823
  H      -1.405473      3.041887     -1.479455
  H      -2.462497      2.556968     -0.137221
  H      -2.758487      1.028685     -2.148840
  H      -3.193968      2.422335     -3.138441
  H      -5.209025      1.199533     -2.449680
  H      -5.204761      2.834606     -1.710894
  H      -4.890312      0.386499      1.720088
  H      -4.766230     -2.372081      0.620989
  H      -5.362813     -1.973337      2.254451
  H      -2.153765     -2.262895      0.202698
  H      -2.320425     -0.617085      0.735865
  H       0.056090     -1.521982      0.985428
  H      -0.546767     -2.626597      2.217163
  H      -0.109150     -0.909128      3.718744
  H       0.011124      0.300505      2.443545
  H      -2.355702      0.730817      2.444072
  H      -1.930161      0.587080      4.146625
  H      -2.618956     -1.767709      4.182185
  H      -3.964269     -0.734077      3.744245
  H      -9.983893      0.364685     10.391557
  H      -9.366486     -0.684085     11.687124
  H     -11.116133     -0.489149     11.459572
  H     -10.987758     -1.654264      9.237502
  H     -10.374993     -2.700929     10.527729
  H      -8.020245     -2.069897      9.934368
  H      -8.633250     -1.004847      8.642185
  H      -8.982856     -4.837581      6.884510
  H      -7.079964     -6.028635      6.005331
  H      -6.103404     -4.569628      6.239008
  H      -8.420366     -6.363905      3.836234
  H      -9.331626     -5.129330      4.668417
  H      -9.881795     -5.310368      2.174704
  H      -8.276290     -4.674671      1.835263
  H      -9.390044     -2.634302      1.913307
  H     -10.674893     -3.235641      2.958847
  H      -9.455849     -2.841780      4.951926
  H      -8.931336     -1.499810      3.950179
  H      -6.978804     -2.484278      4.989997
  H      -6.904310     -2.782415      3.256220
  H      -1.656759      3.407705      9.316019
  H      -0.230101      3.044727      8.322945
  H      -0.419024      2.286158      9.918498
  H      -2.458458      1.037201      9.080445
  H      -2.270278      1.790399      7.490324
  H      -0.206015     -0.059423      8.823542
  H      -0.035350      0.686947      7.216815
  H      -2.682833     -2.462773      6.358620
  H      -0.099978     -3.754064      5.670278
  H      -1.356854     -3.579056      4.444247
  H      -2.677209     -4.733596      7.696483
  H      -2.256833     -6.437710      7.502095
  H      -0.451608     -4.117943      8.324366
  H      -0.730995     -5.659945      9.127514
  H       1.325634     -6.231135      8.189703
  H       1.237633     -4.963207      6.975489
  H      -0.274471     -7.631189      6.861059
  H       1.168038     -7.243250      5.925900
  H      -1.052666     -6.996790      4.701518
  H       0.031840     -5.627462      4.568813
  N      -4.550954     -2.997151      5.126871
  N      -4.737693     -2.160456      5.985567
  H      -5.558491     -2.356232      6.648310
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.899831336485
  N      -3.217186     -3.451421      2.466338
  C      -2.817038     -4.347183      1.360558
  C      -2.619916     -5.768655      1.853822
  N      -3.756199     -6.186288      2.707694
  C      -5.000903     -6.412468      1.947170
  C      -6.170280     -6.285577      2.895244
  N      -6.022230     -5.068779      3.714050
  Mo     -4.169428     -4.355328      3.951899
  N      -2.995865     -5.441836      5.144895
  C      -3.459598     -6.837146      5.078221
  C      -3.417761     -7.322472      3.617108
  H      -4.491311     -6.902927      5.458218
  H      -2.848013     -7.495136      5.713044
  H      -4.124739     -8.149796      3.464382
  H      -2.417921     -7.690870      3.353887
  H      -7.083585     -6.259693      2.287619
  H      -6.246703     -7.181921      3.541110
  H      -5.074096     -5.631336      1.177752
  H      -4.988775     -7.394537      1.444575
  H      -1.848173     -4.030857      0.948513
  H      -3.537580     -4.301485      0.523985
  H      -1.720011     -5.806334      2.481903
  H      -2.483163     -6.464558      1.007668
  C      -2.457564      2.940970     -1.174733
  C      -3.232393      2.021313     -2.116898
  C      -4.698424      1.860846     -1.746097
  O      -4.862260      1.335845     -0.399359
  C      -4.751031     -0.016348     -0.278456
  O      -4.615561     -0.802072     -1.208429
  N      -4.830168     -0.366214      1.040494
  C      -4.613295     -1.717904      1.489572
  C      -3.210606     -1.989446      2.108637
  C      -2.105189     -1.632218      1.095799
  C      -0.723028     -1.641520      1.748481
  C      -0.613296     -0.522751      2.815018
  C      -1.996822      0.020351      3.202802
  C      -2.998881     -1.121020      3.381579
  C     -10.159167     -0.571482     10.925432
  C     -10.176872     -1.764723      9.970323
  C      -8.857592     -1.895061      9.238478
  O      -8.958677     -3.041990      8.342994
  C      -7.866962     -3.307640      7.599868
  O      -6.821197     -2.646048      7.667909
  N      -8.077232     -4.382146      6.799803
  C      -7.080435     -4.929577      5.904089
  C      -7.272341     -4.578980      4.398695
  C      -8.558619     -5.276505      3.897520
  C      -9.081261     -4.680730      2.588601
  C      -9.584291     -3.239044      2.813061
  C      -8.902090     -2.596401      4.031226
  C      -7.445998     -3.046305      4.175069
  C      -0.964473      2.599211      9.042387
  C      -1.715444      1.438643      8.390826
  C      -0.766340      0.333007      7.974711
  O      -1.557525     -0.732524      7.387794
  C      -0.841283     -1.750096      6.836418
  O       0.382508     -1.804462      6.801344
  N      -1.692975     -2.697787      6.338986
  C      -1.184283     -3.772039      5.519235
  C      -1.694258     -5.201088      5.821277
  C      -1.887658     -5.411410      7.339047
  C      -0.591731     -5.190497      8.140213
  C       0.659962     -5.771783      7.444975
  C       0.273365     -6.798128      6.381769
  C      -0.598376     -6.181011      5.278671
  H      -2.896162      3.950262     -1.153620
  H      -1.409544      3.036472     -1.490743
  H      -2.463700      2.552979     -0.145749
  H      -2.766120      1.024650     -2.156670
  H      -3.203123      2.418749     -3.145039
  H      -5.217294      1.197358     -2.450765
  H      -5.209680      2.832855     -1.712975
  H      -4.890538      0.386734      1.718711
  H      -4.768226     -2.372536      0.621191
  H      -5.362970     -1.972730      2.255119
  H      -2.155870     -2.263182      0.200287
  H      -2.321994     -0.617218      0.733137
  H       0.054861     -1.522294      0.980998
  H      -0.547195     -2.626294      2.213678
  H      -0.108067     -0.908191      3.714124
  H       0.010838      0.300934      2.438242
  H      -2.355975      0.731037      2.441089
  H      -1.928744      0.587844      4.143232
  H      -2.617622     -1.766896      4.180202
  H      -3.963278     -0.733490      3.742769
  H      -9.985355      0.370923     10.384984
  H      -9.367440     -0.675439     11.682257
  H     -11.117186     -0.481849     11.454288
  H     -10.987976     -1.650450      9.234057
  H     -10.374747     -2.694689     10.526025
  H      -8.020332     -2.063440      9.931853
  H      -8.633691     -1.000618      8.638007
  H      -8.981375     -4.835667      6.885457
  H      -7.078210     -6.026690      6.007075
  H      -6.102117     -4.567126      6.239232
  H      -8.419257     -6.364075      3.838450
  H      -9.330356     -5.128994      4.670062
  H      -9.881426     -5.312069      2.176610
  H      -8.276178     -4.676267      1.836195
  H      -9.390777     -2.636318      1.912936
  H     -10.674632     -3.237042      2.960058
  H      -9.454419     -2.840664      4.951792
  H      -8.930391     -1.499818      3.948287
  H      -6.977230     -2.483348      4.988010
  H      -6.903847     -2.783322      3.254508
  H      -1.657935      3.396994      9.340495
  H      -0.227143      3.036340      8.352504
  H      -0.425340      2.269879      9.943125
  H      -2.462872      1.028965      9.088699
  H      -2.266176      1.790610      7.503786
  H      -0.210490     -0.069235      8.836299
  H      -0.032379      0.684066      7.233645
  H      -2.681761     -2.460262      6.355739
  H      -0.098526     -3.752119      5.669947
  H      -1.354882     -3.577421      4.443141
  H      -2.674725     -4.732236      7.695805
  H      -2.254650     -6.436346      7.500876
  H      -0.448783     -4.117274      8.323729
  H      -0.728380     -5.659664      9.126039
  H       1.328120     -6.230383      8.187569
  H       1.239779     -4.961969      6.973884
  H      -0.272358     -7.629938      6.858718
  H       1.169982     -7.241621      5.923458
  H      -1.050804     -6.994507      4.699397
  H       0.033599     -5.625050      4.567395
  N      -4.550087     -2.995939      5.125523
  N      -4.737355     -2.158407      5.983239
  H      -5.558115     -2.353854      6.646039
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.899831934937
  N      -3.218534     -3.451886      2.465164
  C      -2.818866     -4.347832      1.359392
  C      -2.620856     -5.769093      1.852949
  N      -3.756513     -6.186871      2.707566
  C      -5.001518     -6.413772      1.947790
  C      -6.170462     -6.286612      2.896360
  N      -6.022223     -5.069450      3.714606
  Mo     -4.169357     -4.355732      3.951589
  N      -2.995012     -5.441738      5.144263
  C      -3.458369     -6.837211      5.078109
  C      -3.417251     -7.322740      3.617064
  H      -4.489806     -6.903313      5.458783
  H      -2.846107     -7.494888      5.712599
  H      -4.124153     -8.150242      3.464918
  H      -2.417479     -7.690973      3.353362
  H      -7.084011     -6.261098      2.289090
  H      -6.246561     -7.182661      3.542680
  H      -5.075363     -5.633166      1.177905
  H      -4.989376     -7.396124      1.445761
  H      -1.850435     -4.031386      0.946478
  H      -3.540147     -4.302724      0.523418
  H      -1.720562     -5.806215      2.480507
  H      -2.484335     -6.465187      1.006915
  C      -2.451439      2.935866     -1.165998
  C      -3.227263      2.020331     -2.111336
  C      -4.694354      1.863133     -1.743282
  O      -4.861898      1.336843     -0.397535
  C      -4.752387     -0.015604     -0.277819
  O      -4.616840     -0.800566     -1.208402
  N      -4.833104     -0.366563      1.040770
  C      -4.615784     -1.718476      1.489045
  C      -3.212570     -1.989928      2.107332
  C      -2.107737     -1.632298      1.093916
  C      -0.725341     -1.640831      1.746119
  C      -0.615689     -0.521333      2.811819
  C      -1.999406      0.020786      3.200470
  C      -3.000299     -1.121384      3.380202
  C     -10.159252     -0.569151     10.924066
  C     -10.176579     -1.763394      9.970204
  C      -8.857418     -1.893850      9.238165
  O      -8.958282     -3.041492      8.343572
  C      -7.866607     -3.307125      7.600361
  O      -6.821128     -2.645083      7.667837
  N      -8.076700     -4.382075      6.800801
  C      -7.080007     -4.929574      5.905010
  C      -7.272263     -4.579517      4.399513
  C      -8.558693     -5.277050      3.898978
  C      -9.081519     -4.681876      2.589913
  C      -9.584334     -3.240041      2.813778
  C      -8.901812     -2.596833      4.031469
  C      -7.445769     -3.046900      4.175430
  C      -0.968576      2.599217      9.042229
  C      -1.718331      1.437688      8.390760
  C      -0.767768      0.333548      7.974168
  O      -1.557571     -0.732584      7.386500
  C      -0.840621     -1.749559      6.835095
  O       0.383156     -1.803696      6.800913
  N      -1.692054     -2.696976      6.336583
  C      -1.183367     -3.771654      5.517521
  C      -1.693183     -5.200626      5.820166
  C      -1.886211     -5.410406      7.338057
  C      -0.590109     -5.189524      8.138918
  C       0.661370     -5.771095      7.443518
  C       0.274448     -6.797654      6.380632
  C      -0.597320     -6.180585      5.277539
  H      -2.887073      3.946417     -1.143774
  H      -1.402577      3.028856     -1.479947
  H      -2.460544      2.546057     -0.137733
  H      -2.763592      1.022523     -2.152497
  H      -3.195258      2.420034     -3.138520
  H      -5.213815      1.201954     -2.449710
  H      -5.203134      2.836423     -1.709834
  H      -4.892314      0.385946      1.719576
  H      -4.771113     -2.372702      0.620441
  H      -5.364975     -1.973770      2.254899
  H      -2.158579     -2.263595      0.198684
  H      -2.324990     -0.617511      0.730992
  H       0.052358     -1.521956      0.978395
  H      -0.549184     -2.625227      2.211980
  H      -0.109427     -0.905699      3.710794
  H       0.007328      0.302667      2.433868
  H      -2.359614      0.730933      2.438746
  H      -1.931117      0.588657      4.140661
  H      -2.617574     -1.766956      4.178334
  H      -3.964728     -0.734791      3.742273
  H      -9.985933      0.372761     10.382600
  H      -9.367347     -0.671991     11.680851
  H     -11.117227     -0.479384     11.452977
  H     -10.987907     -1.650361      9.233993
  H     -10.373843     -2.692871     10.526946
  H      -8.019945     -2.061370      9.931491
  H      -8.633935     -0.999807      8.636932
  H      -8.980652     -4.835896      6.886878
  H      -7.077646     -6.026642      6.008399
  H      -6.101611     -4.566858      6.239706
  H      -8.419576     -6.364670      3.840432
  H      -9.330167     -5.128993      4.671706
  H      -9.881781     -5.313304      2.178246
  H      -8.276508     -4.677808      1.837413
  H      -9.390922     -2.637881      1.913249
  H     -10.674643     -3.237799      2.960989
  H      -9.454051     -2.840471      4.952273
  H      -8.929928     -1.500298      3.947914
  H      -6.976929     -2.483821      4.988217
  H      -6.903568     -2.784253      3.254797
  H      -1.662841      3.396500      9.339822
  H      -0.231506      3.036712      8.352286
  H      -0.429275      2.270846      9.943203
  H      -2.464990      1.026831      9.088737
  H      -2.269908      1.789353      7.504151
  H      -0.211636     -0.068461      8.835644
  H      -0.034070      0.685920      7.233433
  H      -2.680735     -2.459106      6.352532
  H      -0.097599     -3.751711      5.668156
  H      -1.354127     -3.577578      4.441329
  H      -2.673093     -4.731044      7.694847
  H      -2.253362     -6.435240      7.500211
  H      -0.446882     -4.116319      8.322321
  H      -0.726656     -5.658616      9.124795
  H       1.329671     -6.229585      8.186050
  H       1.241122     -4.961428      6.972104
  H      -0.271268     -7.629317      6.857840
  H       1.170963     -7.241327      5.922286
  H      -1.049758     -6.994012      4.698186
  H       0.034639     -5.624580      4.566284
  N      -4.549978     -2.996192      5.125171
  N      -4.737537     -2.158330      5.982465
  H      -5.558084     -2.353705      6.645446
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.899832556411
  N      -3.218935     -3.452380      2.462168
  C      -2.819676     -4.349223      1.356993
  C      -2.621205     -5.769979      1.851808
  N      -3.756479     -6.187107      2.707250
  C      -5.001672     -6.415103      1.948152
  C      -6.170284     -6.287146      2.897012
  N      -6.021961     -5.069150      3.714016
  Mo     -4.169048     -4.354935      3.949782
  N      -2.994258     -5.439650      5.143132
  C      -3.457113     -6.835393      5.078286
  C      -3.416676     -7.322108      3.617634
  H      -4.488265     -6.901612      5.459689
  H      -2.844111     -7.492282      5.712872
  H      -4.123609     -8.149778      3.466538
  H      -2.417022     -7.690534      3.353757
  H      -7.084039     -6.262399      2.290036
  H      -6.246036     -7.182543      3.544278
  H      -5.076031     -5.635451      1.177350
  H      -4.989470     -7.398032      1.447252
  H      -1.851529     -4.033073      0.943226
  H      -3.541484     -4.305081      0.521428
  H      -1.720662     -5.806298      2.479048
  H      -2.484863     -6.466846      1.006380
  C      -2.453963      2.934837     -1.174866
  C      -3.230064      2.018297     -2.118964
  C      -4.696748      1.860428     -1.749539
  O      -4.863061      1.334911     -0.403329
  C      -4.753129     -0.017435     -0.282850
  O      -4.618124     -0.802911     -1.213065
  N      -4.833521     -0.367697      1.035951
  C      -4.616245     -1.719387      1.484921
  C      -3.212973     -1.990681      2.103354
  C      -2.108156     -1.633722      1.089619
  C      -0.725690     -1.642067      1.741699
  C      -0.615823     -0.522134      2.806912
  C      -1.999412      0.020507      3.195319
  C      -3.000449     -1.121359      3.375705
  C     -10.155002     -0.563536     10.922039
  C     -10.172549     -1.759133      9.969875
  C      -8.854015     -1.889837      9.236751
  O      -8.955144     -3.038545      8.343545
  C      -7.863973     -3.304432      7.599640
  O      -6.818715     -2.641924      7.665621
  N      -8.074315     -4.380244      6.801278
  C      -7.078260     -4.928071      5.904998
  C      -7.271844     -4.579217      4.399377
  C      -8.558332     -5.277710      3.900396
  C      -9.082806     -4.683560      2.591543
  C      -9.586237     -3.241906      2.815105
  C      -8.902559     -2.597446      4.031483
  C      -7.446183     -3.046840      4.174244
  C      -0.971387      2.587452      9.069779
  C      -1.720499      1.430018      8.410181
  C      -0.769589      0.328024      7.988852
  O      -1.558673     -0.733880      7.392694
  C      -0.841381     -1.750085      6.840434
  O       0.382393     -1.806793      6.811630
  N      -1.692772     -2.693608      6.334558
  C      -1.183615     -3.768256      5.516046
  C      -1.692562     -5.197568      5.819003
  C      -1.885587     -5.406869      7.336953
  C      -0.589614     -5.185380      8.137839
  C       0.662066     -5.766848      7.442723
  C       0.275514     -6.793766      6.380045
  C      -0.596095     -6.177002      5.276687
  H      -2.889986      3.945239     -1.153154
  H      -1.405359      3.028025     -1.489627
  H      -2.462191      2.545925     -0.146286
  H      -2.765805      1.020767     -2.160033
  H      -3.199205      2.417589     -3.146347
  H      -5.216450      1.198517     -2.455118
  H      -5.206053      2.833453     -1.716396
  H      -4.892519      0.385111      1.714438
  H      -4.771686     -2.374011      0.616658
  H      -5.365370     -1.974254      2.250971
  H      -2.159267     -2.265664      0.194863
  H      -2.325223     -0.619152      0.726021
  H       0.051967     -1.523604      0.973872
  H      -0.549597     -2.626254      2.208013
  H      -0.109754     -0.906216      3.706131
  H       0.007429      0.301538      2.428635
  H      -2.359410      0.730284      2.433151
  H      -1.930958      0.588870      4.135199
  H      -2.617698     -1.766484      4.174164
  H      -3.964841     -0.734400      3.737499
  H      -9.982749      0.377707     10.379076
  H      -9.362279     -0.664892     11.678162
  H     -11.112510     -0.473582     11.451760
  H     -10.984651     -1.647706      9.234272
  H     -10.368699     -2.687926     10.528151
  H      -8.015822     -2.056137      9.929501
  H      -8.631484     -0.996382      8.634288
  H      -8.978023     -4.834331      6.888495
  H      -7.075543     -6.025056      6.009179
  H      -6.099643     -4.564847      6.238494
  H      -8.418730     -6.365293      3.842296
  H      -9.329095     -5.129646      4.673838
  H      -9.883071     -5.315662      2.180913
  H      -8.278517     -4.679362      1.838273
  H      -9.394362     -2.640300      1.913874
  H     -10.676356     -3.240212      2.963715
  H      -9.453677     -2.840514      4.953111
  H      -8.931173     -1.500993      3.947038
  H      -6.976715     -2.483001      4.986131
  H      -6.905020     -2.784716      3.252858
  H      -1.665706      3.383732      9.369888
  H      -0.232329      3.027960      8.383886
  H      -0.434433      2.253840      9.970213
  H      -2.468485      1.015295      9.104432
  H      -2.270427      1.787303      7.524791
  H      -0.215646     -0.079609      8.849073
  H      -0.034063      0.684664      7.251938
  H      -2.681068     -2.454165      6.348367
  H      -0.097855     -3.747647      5.666830
  H      -1.354555     -3.574664      4.439810
  H      -2.672644     -4.727569      7.693452
  H      -2.252503     -6.431728      7.499465
  H      -0.446488     -4.112114      8.320968
  H      -0.726146     -5.654233      9.123834
  H       1.330418     -6.224984      8.185426
  H       1.241610     -4.957121      6.971152
  H      -0.270114     -7.625439      6.857334
  H       1.172223     -7.237344      5.921977
  H      -1.047964     -6.990480      4.696974
  H       0.035923     -5.620605      4.565779
  N      -4.549819     -2.994012      5.121797
  N      -4.737809     -2.154715      5.977581
  H      -5.557365     -2.349964      6.641875
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.899832898936
  N      -3.219538     -3.452179      2.462090
  C      -2.820276     -4.349025      1.356904
  C      -2.621612     -5.769741      1.851757
  N      -3.756789     -6.186975      2.707301
  C      -5.002015     -6.415128      1.948313
  C      -6.170568     -6.287149      2.897244
  N      -6.022219     -5.069083      3.714135
  Mo     -4.169282     -4.354851      3.949862
  N      -2.994217     -5.439466      5.143009
  C      -3.456963     -6.835246      5.078289
  C      -3.416766     -7.321957      3.617643
  H      -4.488017     -6.901570      5.459955
  H      -2.843742     -7.492061      5.712737
  H      -4.123665     -8.149672      3.466661
  H      -2.417125     -7.690312      3.353597
  H      -7.084367     -6.262439      2.290332
  H      -6.246266     -7.182515      3.544558
  H      -5.076470     -5.635576      1.177420
  H      -4.989774     -7.398114      1.447524
  H      -1.852201     -4.032760      0.943041
  H      -3.542163     -4.305002      0.521406
  H      -1.721029     -5.805936      2.478953
  H      -2.485223     -6.466610      1.006338
  C      -2.450375      2.931954     -1.171000
  C      -3.226607      2.017169     -2.116706
  C      -4.693880      1.860772     -1.749006
  O      -4.862306      1.334971     -0.403191
  C      -4.753007     -0.017454     -0.282984
  O      -4.617463     -0.802717     -1.213284
  N      -4.834929     -0.368052      1.035655
  C      -4.617163     -1.719684      1.484586
  C      -3.213865     -1.990561      2.103060
  C      -2.109098     -1.633599      1.089254
  C      -0.726655     -1.641534      1.741348
  C      -0.617041     -0.521271      2.806256
  C      -2.000770      0.021067      3.194633
  C      -3.001454     -1.121076      3.375249
  C     -10.153919     -0.564787     10.923757
  C     -10.171900     -1.760042      9.971172
  C      -8.853500     -1.890788      9.237817
  O      -8.955050     -3.039079      8.344122
  C      -7.863985     -3.304957      7.600061
  O      -6.818541     -2.642762      7.666270
  N      -8.074582     -4.380472      6.801378
  C      -7.078583     -4.928322      5.905058
  C      -7.272095     -4.579188      4.399505
  C      -8.558530     -5.277607      3.900238
  C      -9.082578     -4.683384      2.591232
  C      -9.586034     -3.241715      2.814720
  C      -8.902834     -2.597459      4.031459
  C      -7.446474     -3.046752      4.174683
  C      -0.972943      2.589685      9.066123
  C      -1.721783      1.430886      8.408660
  C      -0.770547      0.328871      7.988086
  O      -1.559311     -0.733532      7.392526
  C      -0.841785     -1.749628      6.840356
  O       0.382006     -1.806110      6.811529
  N      -1.693008     -2.693245      6.334388
  C      -1.183806     -3.767832      5.515841
  C      -1.692514     -5.197291      5.818778
  C      -1.885373     -5.406841      7.336724
  C      -0.589258     -5.185651      8.137477
  C       0.662247     -5.767272      7.442177
  C       0.275412     -6.793861      6.379289
  C      -0.596096     -6.176601      5.276147
  H      -2.885268      3.942832     -1.148728
  H      -1.401371      3.024245     -1.484705
  H      -2.459979      2.542088     -0.142776
  H      -2.763480      1.019124     -2.158149
  H      -3.194174      2.417334     -3.143697
  H      -5.213488      1.199699     -2.455433
  H      -5.202183      2.834330     -1.716056
  H      -4.893353      0.384714      1.714260
  H      -4.772425     -2.374395      0.616356
  H      -5.366223     -1.974716      2.250646
  H      -2.160088     -2.265677      0.194577
  H      -2.326300     -0.619111      0.725481
  H       0.051011     -1.523125      0.973522
  H      -0.550420     -2.625580      2.207921
  H      -0.110794     -0.905029      3.705511
  H       0.005945      0.302501      2.427760
  H      -2.360967      0.730669      2.432385
  H      -1.932444      0.589560      4.134448
  H      -2.618302     -1.766065      4.173646
  H      -3.965903     -0.734453      3.737253
  H      -9.981518      0.376607     10.381104
  H      -9.361101     -0.666614     11.679718
  H     -11.111320     -0.474794     11.453662
  H     -10.984082     -1.648178      9.235723
  H     -10.368184     -2.688980     10.529158
  H      -8.015267     -2.057642      9.930388
  H      -8.630782     -0.997124      8.635734
  H      -8.978377     -4.834408      6.888475
  H      -7.076030     -6.025330      6.009047
  H      -6.099929     -4.565279      6.238626
  H      -8.419021     -6.365205      3.842172
  H      -9.329458     -5.129462      4.673490
  H      -9.882729     -5.315439      2.180309
  H      -8.278035     -4.679168      1.838237
  H      -9.393774     -2.639997      1.913648
  H     -10.676213     -3.239984      2.962899
  H      -9.454264     -2.840737      4.952837
  H      -8.931486     -1.500988      3.947204
  H      -6.977469     -2.483069      4.986949
  H      -6.904924     -2.784310      3.253615
  H      -1.667477      3.386083      9.365390
  H      -0.234513      3.029459      8.379096
  H      -0.435294      2.257683      9.966746
  H      -2.469006      1.016623      9.104018
  H      -2.272514      1.786599      7.523121
  H      -0.216449     -0.078035      8.848561
  H      -0.035176      0.685312      7.250919
  H      -2.681314     -2.453856      6.348277
  H      -0.098020     -3.747072      5.666447
  H      -1.354925     -3.574219      4.439644
  H      -2.672304     -4.727490      7.693411
  H      -2.252401     -6.431672      7.499140
  H      -0.445907     -4.112434      8.320647
  H      -0.725752     -5.654544      9.123460
  H       1.330547     -6.225701      8.184745
  H       1.241937     -4.957582      6.970718
  H      -0.270388     -7.625519      6.856406
  H       1.171996     -7.237537      5.921074
  H      -1.048013     -6.989799      4.696063
  H       0.036009     -5.619983      4.565492
  N      -4.549994     -2.994039      5.122063
  N      -4.738070     -2.154622      5.977713
  H      -5.557397     -2.350032      6.642323
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661791-Obfc/orca E -6561.899832926226
  N      -3.220393     -3.451766      2.461531
  C      -2.821161     -4.348616      1.356310
  C      -2.622164     -5.769266      1.851209
  N      -3.757104     -6.186659      2.707009
  C      -5.002422     -6.415167      1.948289
  C      -6.170813     -6.287348      2.897442
  N      -6.022536     -5.069158      3.714151
  Mo     -4.169672     -4.354572      3.949551
  N      -2.994092     -5.438839      5.142482
  C      -3.456494     -6.834752      5.077958
  C      -3.416623     -7.321538      3.617340
  H      -4.487401     -6.901324      5.459992
  H      -2.842893     -7.491364      5.712241
  H      -4.123378     -8.149408      3.466570
  H      -2.416978     -7.689693      3.353020
  H      -7.084745     -6.262860      2.290723
  H      -6.246203     -7.182688      3.544827
  H      -5.077184     -5.635727      1.177306
  H      -4.990052     -7.398212      1.447612
  H      -1.853214     -4.032162      0.942278
  H      -3.543179     -4.304762      0.520919
  H      -1.721471     -5.805262      2.478258
  H      -2.485778     -6.466147      1.005800
  C      -2.447161      2.928737     -1.170271
  C      -3.223819      2.015122     -2.116780
  C      -4.691512      1.860263     -1.750117
  O      -4.861468      1.334732     -0.404390
  C      -4.753182     -0.017769     -0.284026
  O      -4.617440     -0.803170     -1.214168
  N      -4.836404     -0.368248      1.034585
  C      -4.618267     -1.719717      1.483853
  C      -3.214951     -1.990196      2.102274
  C      -2.110274     -1.633333      1.088340
  C      -0.727773     -1.641140      1.740288
  C      -0.618150     -0.520783      2.805137
  C      -2.001857      0.021641      3.193443
  C      -3.002541     -1.120508      3.374237
  C     -10.152322     -0.565696     10.925713
  C     -10.170812     -1.760552      9.972635
  C      -8.852711     -1.891082      9.238708
  O      -8.954680     -3.038982      8.344554
  C      -7.863750     -3.304889      7.600295
  O      -6.818154     -2.642914      7.666553
  N      -8.074620     -4.380185      6.801412
  C      -7.078678     -4.928192      5.905119
  C      -7.272372     -4.579287      4.399540
  C      -8.558745     -5.277985      3.900399
  C      -9.082686     -4.684124      2.591159
  C      -9.586372     -3.242462      2.814261
  C      -8.903509     -2.597963      4.031047
  C      -7.447075     -3.046891      4.174589
  C      -0.973218      2.589516      9.068053
  C      -1.722138      1.430740      8.410733
  C      -0.771138      0.328254      7.990698
  O      -1.559907     -0.733215      7.393639
  C      -0.842375     -1.749519      6.841838
  O       0.381435     -1.806908      6.814629
  N      -1.693593     -2.692125      6.334002
  C      -1.184243     -3.766589      5.515426
  C      -1.692504     -5.196289      5.818329
  C      -1.885383     -5.405886      7.336255
  C      -0.589269     -5.184601      8.136995
  C       0.662236     -5.766324      7.441796
  C       0.275408     -6.792836      6.378837
  C      -0.595822     -6.175281      5.275681
  H      -2.881170      3.939985     -1.147637
  H      -1.397956      3.020259     -1.483527
  H      -2.457512      2.538329     -0.142248
  H      -2.761784      1.016569     -2.158233
  H      -3.190241      2.415569     -3.143618
  H      -5.211246      1.199682     -2.456900
  H      -5.198860      2.834333     -1.717536
  H      -4.893824      0.384734      1.713059
  H      -4.773507     -2.374735      0.615848
  H      -5.367234     -1.974615      2.250049
  H      -2.161307     -2.265398      0.193648
  H      -2.327477     -0.618831      0.724564
  H       0.049772     -1.522622      0.972355
  H      -0.551361     -2.625171      2.206834
  H      -0.111896     -0.904567      3.704380
  H       0.004896      0.302954      2.426670
  H      -2.362025      0.731205      2.431139
  H      -1.933566      0.590175      4.133236
  H      -2.619218     -1.765412      4.172622
  H      -3.966950     -0.733914      3.736376
  H      -9.980111      0.375918     10.383382
  H      -9.359161     -0.667900     11.681268
  H     -11.109472     -0.475874     11.456102
  H     -10.983287     -1.648312      9.237569
  H     -10.366941     -2.689704     10.530319
  H      -8.014225     -2.058315      9.930879
  H      -8.630157     -0.997155      8.636954
  H      -8.978446     -4.834044      6.888578
  H      -7.076075     -6.025194      6.009237
  H      -6.100020     -4.565047      6.238528
  H      -8.419160     -6.365591      3.842640
  H      -9.329753     -5.129678      4.673531
  H      -9.882690     -5.316382      2.180267
  H      -8.278027     -4.679950      1.838293
  H      -9.394040     -2.640835      1.913148
  H     -10.676580     -3.240859      2.962253
  H      -9.455041     -2.841286      4.952344
  H      -8.932378     -1.501500      3.946685
  H      -6.978473     -2.483044      4.986982
  H      -6.905341     -2.784338      3.253666
  H      -1.667584      3.386217      9.366860
  H      -0.234464      3.028778      8.381049
  H      -0.435911      2.257531      9.968890
  H      -2.469613      1.016855      9.106057
  H      -2.272432      1.786179      7.524794
  H      -0.218246     -0.079427      8.851596
  H      -0.034781      0.684725      7.254532
  H      -2.681782     -2.452142      6.347207
  H      -0.098433     -3.745544      5.665937
  H      -1.355520     -3.572988      4.439275
  H      -2.672327     -4.726497      7.692858
  H      -2.252369     -6.430707      7.498756
  H      -0.445867     -4.111362      8.319956
  H      -0.725776     -5.653309      9.123064
  H       1.330477     -6.224770      8.184406
  H       1.241974     -4.956660      6.970332
  H      -0.270625     -7.624422      6.855826
  H       1.171970     -7.236642      5.920704
  H      -1.047474     -6.988276      4.695105
  H       0.036507     -5.618351      4.565462
  N      -4.550466     -2.993787      5.121753
  N      -4.738743     -2.153988      5.976981
  H      -5.557786     -2.349578      6.641978
