119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655492-4GO1/orca E -5837.625954024555
  N      -3.363440     -3.225774      1.899195
  C      -3.649581     -4.018722      0.720454
  C      -3.226211     -5.465824      0.934945
  N      -3.713777     -5.933829      2.221647
  C      -5.122773     -6.297195      2.159370
  C      -5.751694     -6.072371      3.531705
  N      -5.438010     -4.742306      4.007665
  Mo     -3.527277     -4.282073      3.624135
  N      -2.265727     -5.590302      4.555478
  C      -1.719286     -6.410156      3.506808
  C      -2.879275     -7.027996      2.708442
  H      -1.055012     -7.208046      3.867146
  H      -1.114765     -5.789248      2.828145
  H      -3.469416     -7.643542      3.388454
  H      -2.525537     -7.661104      1.879394
  H      -6.829274     -6.256464      3.438141
  H      -5.366085     -6.831583      4.236386
  H      -5.615559     -5.624560      1.454019
  H      -5.258282     -7.334924      1.814804
  H      -3.117015     -3.663908     -0.173057
  H      -4.727443     -3.980748      0.470645
  H      -2.134640     -5.492113      0.956717
  H      -3.575789     -6.112139      0.112413
  C      -3.823443     -1.195686      0.533771
  C      -2.892292     -1.898323      1.551414
  C      -2.861420     -0.995813      2.786880
  C      -1.449994     -1.940490      0.957220
  C      -0.461349     -2.659796      1.873272
  C       0.787748     -3.182231      1.154164
  C       0.519660     -4.402796      0.275433
  C       1.737548     -4.712047     -0.604009
  C       3.049423     -4.376577      0.117043
  C       2.886540     -4.558245      1.622172
  C       1.871113     -3.552450      2.181101
  C      -6.111361     -2.743044      5.235648
  C      -6.571836     -4.053301      4.589616
  C      -7.256123     -4.888247      5.698501
  C      -7.647482     -3.702636      3.517382
  C      -7.101925     -2.778745      2.431853
  C      -7.954789     -2.688401      1.158111
  C      -9.408398     -2.317609      1.456457
  C     -10.146260     -1.938558      0.166374
  C      -9.654792     -2.767654     -1.027989
  C      -9.161690     -4.131935     -0.558427
  C      -7.913625     -3.975558      0.318446
  C      -3.103485     -5.376946      6.834777
  C      -2.167555     -6.146585      5.887857
  C      -2.627532     -7.625837      5.971910
  C      -0.705737     -6.089407      6.427896
  C      -0.077237     -4.701012      6.324879
  C       1.448090     -4.691262      6.472635
  C       1.897224     -5.211447      7.840084
  C       3.417613     -5.169502      7.973529
  C       3.940341     -3.751587      7.765889
  C       3.504309     -3.228150      6.401217
  C       1.984494     -3.270548      6.274553
  H      -4.843653     -1.211893      0.910570
  H      -3.809191     -1.673767     -0.442362
  H      -3.516264     -0.160414      0.400316
  H      -2.586575      0.017003      2.498792
  H      -2.127049     -1.366632      3.491884
  H      -3.850788     -0.975329      3.238420
  H      -1.480938     -2.443810     -0.010499
  H      -1.115409     -0.917149      0.772670
  H      -0.991749     -3.489094      2.365170
  H      -0.130187     -1.969865      2.653053
  H       1.163555     -2.378043      0.510745
  H      -0.353394     -4.242650     -0.359084
  H       0.302780     -5.255782      0.923291
  H       1.722523     -5.770224     -0.875483
  H       1.678987     -4.137529     -1.531270
  H       3.334705     -3.341803     -0.083531
  H       3.852707     -5.015296     -0.256161
  H       2.552775     -5.579397      1.819091
  H       3.849482     -4.428417      2.120378
  H       1.391282     -3.983294      3.063046
  H       2.387357     -2.643412      2.497766
  H      -5.634926     -2.945566      6.191147
  H      -5.407486     -2.255391      4.567333
  H      -6.964238     -2.091787      5.412217
  H      -7.959622     -4.267508      6.249262
  H      -6.506506     -5.264683      6.391770
  H      -7.803189     -5.736398      5.293561
  H      -8.495743     -3.235006      4.021798
  H      -8.012925     -4.625807      3.064789
  H      -7.010561     -1.770228      2.840895
  H      -6.092733     -3.122713      2.176377
  H      -7.530922     -1.876658      0.554047
  H      -9.443281     -1.481124      2.157220
  H      -9.902879     -3.165618      1.931989
  H      -9.996710     -0.877882     -0.046970
  H     -11.217987     -2.093780      0.309771
  H     -10.460134     -2.886465     -1.755885
  H      -8.833076     -2.252768     -1.530578
  H      -9.959220     -4.621677      0.004293
  H      -8.931308     -4.766361     -1.417488
  H      -7.023408     -3.953807     -0.315872
  H      -7.827559     -4.846686      0.970188
  H      -3.377135     -5.999191      7.684791
  H      -2.626642     -4.483125      7.223871
  H      -4.001810     -5.114466      6.273891
  H      -2.055441     -8.282115      5.320741
  H      -2.505683     -7.988545      6.991249
  H      -3.680951     -7.698224      5.707006
  H      -0.709104     -6.428973      7.465152
  H      -0.096261     -6.790635      5.851517
  H      -0.497847     -4.046697      7.092426
  H      -0.340512     -4.292967      5.341354
  H       1.879229     -5.336606      5.697706
  H       1.447371     -4.595846      8.623519
  H       1.552446     -6.237350      7.980449
  H       3.711982     -5.535545      8.960281
  H       3.863714     -5.831010      7.226192
  H       5.030285     -3.740072      7.840859
  H       3.544102     -3.100292      8.548989
  H       3.859542     -2.204239      6.262232
  H       3.951272     -3.846197      5.618906
  H       1.686214     -2.898133      5.292285
  H       1.543778     -2.614113      7.029686
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655492-4GO1/orca E -5837.641609715541
  N      -3.372069     -3.305501      1.879225
  C      -3.635665     -4.095583      0.677677
  C      -3.209703     -5.540332      0.901855
  N      -3.719674     -6.019988      2.199399
  C      -5.149968     -6.388931      2.123214
  C      -5.793029     -6.164738      3.487379
  N      -5.463369     -4.823492      3.970022
  Mo     -3.559678     -4.361902      3.594757
  N      -2.293139     -5.636126      4.552125
  C      -1.727240     -6.484043      3.513466
  C      -2.873272     -7.119817      2.713710
  H      -1.057983     -7.274881      3.893722
  H      -1.115727     -5.872747      2.825592
  H      -3.470758     -7.734678      3.396217
  H      -2.510958     -7.760612      1.889095
  H      -6.876572     -6.342655      3.382494
  H      -5.421303     -6.933616      4.194014
  H      -5.635230     -5.714056      1.406604
  H      -5.280239     -7.428991      1.773883
  H      -3.085048     -3.734514     -0.206234
  H      -4.710522     -4.060509      0.402407
  H      -2.113536     -5.564952      0.943500
  H      -3.543602     -6.193853      0.073777
  C      -3.799491     -1.203050      0.600134
  C      -2.893434     -1.954309      1.607306
  C      -2.914346     -1.143973      2.913948
  C      -1.430408     -1.962729      1.052212
  C      -0.441702     -2.731817      1.934925
  C       0.824768     -3.203832      1.206468
  C       0.575905     -4.358292      0.231129
  C       1.819077     -4.610826     -0.644609
  C       3.124910     -4.331770      0.127251
  C       2.932381     -4.615495      1.618507
  C       1.896485     -3.648041      2.225814
  C      -6.030812     -2.810055      5.221798
  C      -6.575903     -4.092170      4.569425
  C      -7.275381     -4.914044      5.679091
  C      -7.650737     -3.693245      3.508047
  C      -7.103756     -2.769294      2.415426
  C      -7.974654     -2.647969      1.153414
  C      -9.421679     -2.243536      1.462385
  C     -10.166689     -1.844938      0.173433
  C      -9.702223     -2.682293     -1.036538
  C      -9.225615     -4.062816     -0.579647
  C      -7.965685     -3.932881      0.297447
  C      -3.127738     -5.287881      6.823084
  C      -2.198771     -6.130255      5.920587
  C      -2.663437     -7.602986      6.070148
  C      -0.733272     -6.046360      6.453552
  C      -0.094966     -4.662391      6.299228
  C       1.433363     -4.644824      6.443578
  C       1.901412     -5.128722      7.823839
  C       3.428925     -5.080543      7.948374
  C       3.956388     -3.667045      7.686846
  C       3.502917     -3.178356      6.308474
  C       1.976273     -3.229244      6.193659
  H      -4.842096     -1.243166      0.942871
  H      -3.750973     -1.631284     -0.408116
  H      -3.492651     -0.152026      0.531150
  H      -2.631692     -0.103205      2.715350
  H      -2.205178     -1.564885      3.637154
  H      -3.927732     -1.157364      3.336199
  H      -1.439021     -2.407403      0.045883
  H      -1.097820     -0.921057      0.934084
  H      -0.969726     -3.601317      2.363288
  H      -0.127701     -2.093531      2.774825
  H       1.214737     -2.350591      0.625013
  H      -0.291712     -4.151682     -0.410781
  H       0.339685     -5.260687      0.816490
  H       1.808148     -5.653269     -0.995181
  H       1.779721     -3.969838     -1.537345
  H       3.419113     -3.279060      0.002645
  H       3.941489     -4.945413     -0.278100
  H       2.593960     -5.655464      1.739594
  H       3.889713     -4.524667      2.150718
  H       1.394836     -4.142201      3.071094
  H       2.405185     -2.757307      2.623055
  H      -5.534175     -3.048449      6.170940
  H      -5.308163     -2.335563      4.544307
  H      -6.848599     -2.109599      5.428428
  H      -7.955714     -4.269551      6.249988
  H      -6.525614     -5.327147      6.366507
  H      -7.863168     -5.745233      5.269938
  H      -8.484312     -3.205247      4.033513
  H      -8.054861     -4.609799      3.053675
  H      -6.976597     -1.759687      2.834080
  H      -6.102579     -3.131021      2.135515
  H      -7.535993     -1.836957      0.547339
  H      -9.435327     -1.406292      2.175393
  H      -9.934341     -3.088477      1.944092
  H      -9.999105     -0.778750     -0.037097
  H     -11.247786     -1.977755      0.325600
  H     -10.519252     -2.779438     -1.764975
  H      -8.870610     -2.175671     -1.548920
  H     -10.032994     -4.548262     -0.011108
  H      -9.013362     -4.702170     -1.448372
  H      -7.070870     -3.923165     -0.343619
  H      -7.887943     -4.817094      0.946599
  H      -3.403593     -5.851013      7.722796
  H      -2.643750     -4.359529      7.148279
  H      -4.039745     -5.049129      6.257845
  H      -2.087012     -8.295705      5.444633
  H      -2.540626     -7.919962      7.113339
  H      -3.726268     -7.689939      5.806682
  H      -0.736384     -6.348249      7.510552
  H      -0.122913     -6.782182      5.904945
  H      -0.517077     -3.972511      7.046220
  H      -0.361540     -4.282039      5.300929
  H       1.861128     -5.319358      5.680345
  H       1.451819     -4.485296      8.597949
  H       1.552317     -6.155880      8.002011
  H       3.734853     -5.420726      8.949098
  H       3.872617     -5.772191      7.214651
  H       5.054399     -3.652462      7.754125
  H       3.567239     -2.985650      8.460019
  H       3.860501     -2.152843      6.132147
  H       3.946679     -3.822144      5.532354
  H       1.664042     -2.881552      5.198594
  H       1.535571     -2.544800      6.936612
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655492-4GO1/orca E -5837.647519788860
  N      -3.385515     -3.322100      1.889740
  C      -3.620004     -4.082195      0.657811
  C      -3.193056     -5.528192      0.868659
  N      -3.723925     -6.038235      2.161273
  C      -5.165042     -6.415126      2.058055
  C      -5.828311     -6.223236      3.414648
  N      -5.489099     -4.889405      3.932679
  Mo     -3.599436     -4.402272      3.576862
  N      -2.314508     -5.650993      4.525270
  C      -1.736030     -6.509276      3.489963
  C      -2.869355     -7.147142      2.680601
  H      -1.062728     -7.295858      3.878283
  H      -1.118697     -5.898428      2.804689
  H      -3.476509     -7.770790      3.350034
  H      -2.501966     -7.776917      1.848741
  H      -6.914634     -6.389491      3.290585
  H      -5.475004     -7.012531      4.108988
  H      -5.636499     -5.726224      1.342475
  H      -5.280311     -7.448280      1.682151
  H      -3.045843     -3.696465     -0.203389
  H      -4.687704     -4.041236      0.353548
  H      -2.096459     -5.555319      0.935051
  H      -3.509374     -6.175757      0.028078
  C      -3.755006     -1.152222      0.712340
  C      -2.888577     -1.958511      1.704812
  C      -2.940533     -1.240671      3.064781
  C      -1.415518     -1.971068      1.189706
  C      -0.462568     -2.806079      2.051451
  C       0.805519     -3.286143      1.334402
  C       0.541259     -4.379155      0.292450
  C       1.800445     -4.642297     -0.561591
  C       3.098539     -4.453350      0.255966
  C       2.857088     -4.795475      1.729731
  C       1.836413     -3.819903      2.356089
  C      -6.001087     -2.906009      5.247353
  C      -6.590730     -4.149993      4.559324
  C      -7.301244     -4.996009      5.638803
  C      -7.650149     -3.708932      3.505792
  C      -7.096132     -2.761373      2.436329
  C      -7.955762     -2.616996      1.169909
  C      -9.409878     -2.220016      1.459353
  C     -10.139434     -1.809642      0.162113
  C      -9.653695     -2.628970     -1.056291
  C      -9.169842     -4.014178     -0.615482
  C      -7.925325     -3.888205      0.288289
  C      -3.118132     -5.218297      6.787686
  C      -2.201293     -6.100818      5.912523
  C      -2.655913     -7.566728      6.100059
  C      -0.729122     -5.986516      6.416452
  C      -0.107664     -4.598647      6.231471
  C       1.421552     -4.554964      6.345062
  C       1.937054     -5.028809      7.713344
  C       3.467836     -4.954139      7.802245
  C       3.972116     -3.535366      7.512346
  C       3.470500     -3.055923      6.145340
  C       1.941263     -3.134582      6.068963
  H      -4.811890     -1.191297      1.019576
  H      -3.679957     -1.539160     -0.314984
  H      -3.433513     -0.099790      0.697807
  H      -2.629225     -0.191159      2.955134
  H      -2.271621     -1.726301      3.794100
  H      -3.969635     -1.258184      3.455536
  H      -1.414468     -2.362573      0.157823
  H      -1.057683     -0.929441      1.128650
  H      -1.019458     -3.685695      2.423058
  H      -0.154935     -2.223655      2.937024
  H       1.244349     -2.418447      0.805803
  H      -0.303767     -4.109661     -0.360370
  H       0.248630     -5.300396      0.827813
  H       1.758618     -5.667084     -0.965354
  H       1.809811     -3.959699     -1.426893
  H       3.438334     -3.406190      0.186349
  H       3.904828     -5.076748     -0.160808
  H       2.478484     -5.829744      1.795891
  H       3.802452     -4.769323      2.294024
  H       1.292157     -4.335043      3.165922
  H       2.363394     -2.966951      2.814760
  H      -5.491830     -3.187273      6.181718
  H      -5.270553     -2.416599      4.582581
  H      -6.794984     -2.184400      5.491054
  H      -7.978051     -4.362077      6.232018
  H      -6.558171     -5.442905      6.317351
  H      -7.900683     -5.807711      5.199183
  H      -8.487114     -3.230432      4.041279
  H      -8.060824     -4.615807      3.029797
  H      -6.964608     -1.758912      2.878567
  H      -6.090489     -3.114476      2.152277
  H      -7.510093     -1.793132      0.582117
  H      -9.440790     -1.393744      2.188479
  H      -9.928022     -3.074699      1.925547
  H      -9.977234     -0.736816     -0.031042
  H     -11.224647     -1.948156      0.295999
  H     -10.459586     -2.717044     -1.801337
  H      -8.817941     -2.106735     -1.552431
  H      -9.983301     -4.518998     -0.066942
  H      -8.940690     -4.642151     -1.490843
  H      -7.015900     -3.862234     -0.335840
  H      -7.847885     -4.785502      0.924675
  H      -3.371197     -5.733124      7.726211
  H      -2.640334     -4.262367      7.046830
  H      -4.051360     -5.012039      6.239095
  H      -2.078301     -8.269493      5.481041
  H      -2.520053     -7.861514      7.151680
  H      -3.723263     -7.670306      5.847337
  H      -0.709666     -6.274607      7.480592
  H      -0.119048     -6.731499      5.873173
  H      -0.527132     -3.899543      6.976242
  H      -0.400672     -4.227485      5.235117
  H       1.841431     -5.230283      5.573003
  H       1.493203     -4.387671      8.497950
  H       1.603875     -6.060835      7.908772
  H       3.806551     -5.286237      8.797520
  H       3.904724     -5.648534      7.062158
  H       5.073402     -3.503276      7.552009
  H       3.596842     -2.851359      8.294849
  H       3.809639     -2.024884      5.951529
  H       3.904666     -3.695716      5.355652
  H       1.592787     -2.793675      5.080568
  H       1.505425     -2.450160      6.820164
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655492-4GO1/orca E -5837.650656619708
  N      -3.378444     -3.364023      1.898212
  C      -3.588632     -4.112049      0.654734
  C      -3.181622     -5.562308      0.874947
  N      -3.743374     -6.070128      2.162035
  C      -5.190040     -6.438970      2.026725
  C      -5.880978     -6.252968      3.367927
  N      -5.526845     -4.927974      3.905362
  Mo     -3.641869     -4.439346      3.573631
  N      -2.357636     -5.669043      4.532461
  C      -1.776952     -6.557778      3.520374
  C      -2.904597     -7.188874      2.703909
  H      -1.116709     -7.343674      3.932267
  H      -1.139703     -5.968977      2.834660
  H      -3.534470     -7.800469      3.364214
  H      -2.537579     -7.824143      1.876391
  H      -6.967564     -6.396623      3.218351
  H      -5.560040     -7.055171      4.062961
  H      -5.634228     -5.742529      1.301069
  H      -5.296869     -7.468653      1.639252
  H      -2.985873     -3.725153     -0.186705
  H      -4.646207     -4.056783      0.320134
  H      -2.088162     -5.606765      0.967752
  H      -3.488455     -6.212372      0.032979
  C      -3.707101     -1.167191      0.773164
  C      -2.863280     -1.995839      1.759603
  C      -2.940255     -1.324097      3.139079
  C      -1.384273     -2.003045      1.261323
  C      -0.419695     -2.840482      2.104832
  C       0.850054     -3.297036      1.374871
  C       0.591791     -4.373588      0.313814
  C       1.848754     -4.618249     -0.548258
  C       3.150507     -4.432844      0.264045
  C       2.920899     -4.793319      1.734831
  C       1.894468     -3.836530      2.379432
  C      -6.011525     -2.960621      5.254453
  C      -6.623681     -4.178602      4.545792
  C      -7.341468     -5.038220      5.604938
  C      -7.672310     -3.712236      3.497274
  C      -7.121208     -2.747608      2.443348
  C      -7.978353     -2.592725      1.177543
  C      -9.435911     -2.205964      1.459393
  C     -10.161535     -1.792054      0.161301
  C      -9.664838     -2.596839     -1.062669
  C      -9.168795     -3.981242     -0.634738
  C      -7.932976     -3.853734      0.280090
  C      -3.122494     -5.138230      6.784728
  C      -2.227807     -6.064817      5.939009
  C      -2.693321     -7.515930      6.170404
  C      -0.749184     -5.943224      6.417872
  C      -0.125054     -4.560063      6.218225
  C       1.404046     -4.517935      6.302156
  C       1.954155     -5.010523      7.649419
  C       3.485868     -4.937988      7.703207
  C       3.989430     -3.520138      7.409229
  C       3.450664     -3.020626      6.064000
  C       1.921078     -3.097822      6.025197
  H      -4.769802     -1.199658      1.060764
  H      -3.617745     -1.541468     -0.258262
  H      -3.377694     -0.116398      0.777958
  H      -2.607388     -0.276158      3.080016
  H      -2.306332     -1.846906      3.875470
  H      -3.979090     -1.333125      3.503589
  H      -1.381157     -2.373013      0.221336
  H      -1.030178     -0.958578      1.214460
  H      -0.961854     -3.734908      2.463522
  H      -0.119670     -2.274540      3.004000
  H       1.280505     -2.417114      0.858146
  H      -0.259675     -4.104431     -0.330935
  H       0.305527     -5.304794      0.836336
  H       1.811475     -5.637258     -0.967311
  H       1.849347     -3.925939     -1.406131
  H       3.483845     -3.382593      0.204313
  H       3.959864     -5.042290     -0.167450
  H       2.552406     -5.832329      1.792431
  H       3.867972     -4.769169      2.296572
  H       1.361505     -4.365024      3.188268
  H       2.414837     -2.985651      2.848613
  H      -5.493111     -3.265580      6.175884
  H      -5.280975     -2.458683      4.598478
  H      -6.791030     -2.230582      5.522177
  H      -8.020907     -4.415081      6.207776
  H      -6.605179     -5.501340      6.280543
  H      -7.941704     -5.838997      5.146210
  H      -8.513812     -3.244984      4.037380
  H      -8.083748     -4.612363      3.008405
  H      -6.990068     -1.750835      2.899842
  H      -6.112592     -3.089152      2.153949
  H      -7.534293     -1.760263      0.599942
  H      -9.478633     -1.387674      2.197219
  H      -9.952006     -3.066434      1.918771
  H     -10.008552     -0.715874     -0.021812
  H     -11.246882     -1.937624      0.287848
  H     -10.465515     -2.681440     -1.813876
  H      -8.832490     -2.061753     -1.551846
  H      -9.980555     -4.501752     -0.097283
  H      -8.930095     -4.600537     -1.513800
  H      -7.017553     -3.814804     -0.334823
  H      -7.849769     -4.757754      0.906477
  H      -3.347596     -5.597503      7.759351
  H      -2.648016     -4.163525      6.970564
  H      -4.075224     -4.965432      6.258432
  H      -2.126434     -8.236635      5.561940
  H      -2.551006     -7.788923      7.227921
  H      -3.763317     -7.619000      5.928155
  H      -0.712083     -6.224522      7.484372
  H      -0.149475     -6.698879      5.876744
  H      -0.530135     -3.856763      6.967999
  H      -0.437084     -4.182021      5.229962
  H       1.805034     -5.186825      5.512880
  H       1.528412     -4.378676      8.452677
  H       1.620726     -6.042767      7.843661
  H       3.849993     -5.281590      8.685455
  H       3.903051     -5.629432      6.948075
  H       5.091467     -3.491293      7.420982
  H       3.641309     -2.841220      8.209489
  H       3.788404     -1.988839      5.871572
  H       3.862568     -3.649378      5.252637
  H       1.544011     -2.744384      5.052199
  H       1.503370     -2.419814      6.793698
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655492-4GO1/orca E -5837.652966877885
  N      -3.376572     -3.353142      1.932345
  C      -3.556631     -4.088436      0.679475
  C      -3.152643     -5.539416      0.900478
  N      -3.738430     -6.054050      2.175416
  C      -5.179726     -6.432730      2.003947
  C      -5.904310     -6.264852      3.328661
  N      -5.558294     -4.948520      3.892035
  Mo     -3.679700     -4.435292      3.591784
  N      -2.384725     -5.644359      4.551922
  C      -1.792295     -6.547283      3.560427
  C      -2.908105     -7.174737      2.730699
  H      -1.142479     -7.329918      3.992202
  H      -1.136495     -5.970575      2.880942
  H      -3.553915     -7.783895      3.377512
  H      -2.533938     -7.806978      1.904499
  H      -6.986688     -6.399236      3.148105
  H      -5.607605     -7.077502      4.022135
  H      -5.606267     -5.733594      1.271213
  H      -5.263604     -7.459198      1.602685
  H      -2.931756     -3.692726     -0.141241
  H      -4.604694     -4.029476      0.317751
  H      -2.061631     -5.587363      1.016249
  H      -3.444392     -6.190196      0.054145
  C      -3.693328     -1.136303      0.848809
  C      -2.854500     -1.981302      1.822933
  C      -2.928560     -1.339563      3.213219
  C      -1.381462     -1.993360      1.318742
  C      -0.411655     -2.837383      2.143971
  C       0.838604     -3.300550      1.387244
  C       0.546393     -4.373623      0.331920
  C       1.779493     -4.634789     -0.556836
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  C       2.904937     -4.812324      1.699277
  C       1.902905     -3.846400      2.365214
  C      -6.079240     -3.008057      5.273877
  C      -6.671186     -4.215823      4.537744
  C      -7.391046     -5.105081      5.568035
  C      -7.704664     -3.742734      3.481277
  C      -7.152725     -2.749724      2.456614
  C      -7.984740     -2.594844      1.174964
  C      -9.456107     -2.244763      1.425645
  C     -10.160764     -1.832728      0.116881
  C      -9.617951     -2.607888     -1.105346
  C      -9.095790     -3.984162     -0.686432
  C      -7.887536     -3.840177      0.259933
  C      -3.107410     -5.038862      6.793157
  C      -2.234773     -5.999346      5.970842
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  C      -0.750441     -5.886099      6.427162
  C      -0.107793     -4.515569      6.216494
  C       1.421445     -4.502511      6.282466
  C       1.979476     -5.018727      7.616333
  C       3.511392     -4.978686      7.650860
  C       4.043972     -3.573281      7.354485
  C       3.495194     -3.050238      6.023405
  C       1.965445     -3.094425      6.005331
  H      -4.754877     -1.157950      1.138653
  H      -3.610842     -1.507215     -0.183848
  H      -3.354620     -0.088745      0.856075
  H      -2.571084     -0.298879      3.184795
  H      -2.317344     -1.894165      3.945751
  H      -3.969925     -1.330076      3.568774
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  H      -0.097080     -2.279223      3.042417
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  H      -0.317507     -4.099589     -0.293262
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  H       1.721291     -5.653902     -0.972159
  H       1.767551     -3.947207     -1.417946
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  H       3.894380     -5.077894     -0.227278
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  H       3.864376     -4.795951      2.239090
  H       1.387647     -4.365593      3.190863
  H       2.440038     -2.998985      2.819989
  H      -5.557333     -3.321724      6.188835
  H      -5.356052     -2.477020      4.633929
  H      -6.868586     -2.293924      5.554234
  H      -8.094311     -4.508718      6.170103
  H      -6.659903     -5.566877      6.249169
  H      -7.966850     -5.907709      5.083618
  H      -8.566460     -3.302862      4.012076
  H      -8.092168     -4.639874      2.969083
  H      -7.049425     -1.758523      2.931226
  H      -6.130614     -3.063019      2.182046
  H      -7.546583     -1.744765      0.619405
  H      -9.536728     -1.438447      2.172817
  H      -9.963070     -3.120779      1.864714
  H     -10.031406     -0.751056     -0.049081
  H     -11.244733     -2.004254      0.216156
  H     -10.398426     -2.699424     -1.876157
  H      -8.790065     -2.044997     -1.569532
  H      -9.905882     -4.534544     -0.177453
  H      -8.821617     -4.585603     -1.567012
  H      -6.957808     -3.770862     -0.329497
  H      -7.795381     -4.751116      0.874027
  H      -3.294498     -5.445435      7.798371
  H      -2.642926     -4.049017      6.906008
  H      -4.080751     -4.906038      6.295243
  H      -2.166793     -8.174748      5.641173
  H      -2.571256     -7.693556      7.301587
  H      -3.790196     -7.529999      6.008454
  H      -0.700439     -6.164392      7.493945
  H      -0.167045     -6.654208      5.886707
  H      -0.491739     -3.803210      6.968553
  H      -0.425741     -4.128470      5.233415
  H       1.798343     -5.174227      5.483851
  H       1.576623     -4.386226      8.430658
  H       1.624705     -6.043593      7.808590
  H       3.882031     -5.336034      8.625103
  H       3.903397     -5.677083      6.888914
  H       5.145874     -3.570073      7.349598
  H       3.727899     -2.890593      8.164467
  H       3.853941     -2.025836      5.832487
  H       3.881169     -3.679251      5.199957
  H       1.579668     -2.727458      5.041380
  H       1.571892     -2.411540      6.782012
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655492-4GO1/orca E -5837.654804760475
  N      -3.368396     -3.377664      1.965260
  C      -3.535235     -4.107260      0.709877
  C      -3.148573     -5.563036      0.934605
  N      -3.755229     -6.070358      2.201815
  C      -5.192893     -6.446646      2.003985
  C      -5.945514     -6.278994      3.313452
  N      -5.594813     -4.971112      3.891997
  Mo     -3.715251     -4.457407      3.614138
  N      -2.417061     -5.657028      4.573504
  C      -1.826939     -6.582860      3.605431
  C      -2.943177     -7.197233      2.769780
  H      -1.197979     -7.368983      4.058907
  H      -1.146748     -6.030293      2.928423
  H      -3.606131     -7.793494      3.410904
  H      -2.572288     -7.835590      1.947062
  H      -7.024123     -6.395097      3.104622
  H      -5.679084     -7.099891      4.009308
  H      -5.601168     -5.747049      1.262122
  H      -5.266292     -7.472083      1.598123
  H      -2.893368     -3.714662     -0.098627
  H      -4.576349     -4.038030      0.331325
  H      -2.060256     -5.624212      1.062913
  H      -3.438941     -6.213844      0.088219
  C      -3.692777     -1.148838      0.911660
  C      -2.846318     -2.002593      1.871617
  C      -2.919220     -1.383579      3.269256
  C      -1.377762     -2.004470      1.360453
  C      -0.395209     -2.844502      2.172210
  C       0.850177     -3.288514      1.395984
  C       0.555026     -4.358348      0.338908
  C       1.776032     -4.603283     -0.568513
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  C       1.935780     -3.826634      2.353032
  C      -6.126946     -3.037101      5.281391
  C      -6.714009     -4.238757      4.536078
  C      -7.442500     -5.134041      5.553207
  C      -7.731828     -3.754948      3.470347
  C      -7.164856     -2.753609      2.463359
  C      -7.975071     -2.591855      1.168723
  C      -9.449846     -2.243395      1.395969
  C     -10.132154     -1.825612      0.078537
  C      -9.568134     -2.591773     -1.138327
  C      -9.051093     -3.969078     -0.720203
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  C      -3.092730     -4.976290      6.800568
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  C      -0.754761     -5.861808      6.431474
  C      -0.110117     -4.496306      6.207325
  C       1.420113     -4.492454      6.250955
  C       1.994153     -5.026329      7.570221
  C       3.525492     -4.997405      7.582068
  C       4.065725     -3.595748      7.287694
  C       3.499255     -3.054540      5.972504
  C       1.970321     -3.086969      5.978122
  H      -4.750448     -1.167266      1.212577
  H      -3.622339     -1.517980     -0.121794
  H      -3.351972     -0.102439      0.916462
  H      -2.547966     -0.348160      3.262159
  H      -2.320737     -1.959436      3.995268
  H      -3.962551     -1.364832      3.619696
  H      -1.394195     -2.356830      0.316129
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  H      -0.320873     -4.092690     -0.271970
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  H       1.721771     -5.620999     -0.986692
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  H       3.899486     -5.023285     -0.275326
  H       2.578238     -5.816924      1.741788
  H       3.904701     -4.751852      2.192487
  H       1.442061     -4.354532      3.185621
  H       2.469542     -2.975265      2.803701
  H      -5.603921     -3.353237      6.193569
  H      -5.406878     -2.495641      4.646812
  H      -6.918710     -2.328302      5.566313
  H      -8.158764     -4.546656      6.147769
  H      -6.718631     -5.593076      6.242822
  H      -8.005579     -5.938117      5.058245
  H      -8.603207     -3.321438      3.989904
  H      -8.112844     -4.646063      2.944159
  H      -7.069414     -1.765977      2.945649
  H      -6.137697     -3.062098      2.202638
  H      -7.527827     -1.738879      0.625728
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  H     -10.002217     -0.743207     -0.079242
  H     -11.217185     -1.997716      0.158422
  H     -10.334700     -2.678075     -1.922989
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  H      -9.869149     -4.525087     -0.231354
  H      -8.760547     -4.564614     -1.599029
  H      -6.920969     -3.758790     -0.322383
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  H      -3.231424     -5.322752      7.835087
  H      -2.641689     -3.974946      6.830134
  H      -4.088788     -4.889925      6.339346
  H      -2.208150     -8.151938      5.727637
  H      -2.589607     -7.631547      7.380267
  H      -3.816761     -7.477509      6.095284
  H      -0.688322     -6.136500      7.497807
  H      -0.182412     -6.635551      5.888684
  H      -0.479022     -3.780577      6.963135
  H      -0.441052     -4.105618      5.229828
  H       1.780731     -5.159314      5.441431
  H       1.607125     -4.401473      8.397460
  H       1.634347     -6.049529      7.758174
  H       3.908379     -5.365220      8.547080
  H       3.900909     -5.694146      6.810881
  H       5.166829     -3.602737      7.263927
  H       3.772498     -2.917170      8.108967
  H       3.863405     -2.031716      5.786397
  H       3.867527     -3.675545      5.135634
  H       1.570769     -2.707947      5.024980
  H       1.593922     -2.407984      6.765979
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655492-4GO1/orca E -5837.656322606766
  N      -3.351539     -3.391034      2.005399
  C      -3.503063     -4.109106      0.742903
  C      -3.126894     -5.569011      0.961262
  N      -3.754510     -6.080464      2.215018
  C      -5.185585     -6.459997      1.984692
  C      -5.969393     -6.303268      3.277728
  N      -5.625430     -5.005323      3.881422
  Mo     -3.743315     -4.481445      3.635312
  N      -2.439320     -5.673578      4.589705
  C      -1.844160     -6.610758      3.638482
  C      -2.956185     -7.212450      2.788835
  H      -1.236980     -7.402866      4.109458
  H      -1.139705     -6.074720      2.971036
  H      -3.631618     -7.803795      3.421387
  H      -2.582358     -7.851105      1.967563
  H      -7.042470     -6.407107      3.037333
  H      -5.728973     -7.135696      3.969228
  H      -5.580835     -5.757919      1.238148
  H      -5.244890     -7.482727      1.569602
  H      -2.845849     -3.713597     -0.051717
  H      -4.537598     -4.032084      0.347905
  H      -2.040369     -5.636849      1.101868
  H      -3.411079     -6.212880      0.107804
  C      -3.677805     -1.148304      0.985656
  C      -2.825212     -2.016578      1.928587
  C      -2.885664     -1.417255      3.334910
  C      -1.361798     -2.018468      1.407071
  C      -0.376899     -2.866453      2.208864
  C       0.857896     -3.314441      1.418262
  C       0.545014     -4.388111      0.370450
  C       1.751215     -4.641175     -0.553461
  C       3.093485     -4.454887      0.183729
  C       2.945961     -4.805777      1.664483
  C       1.956477     -3.850710      2.361313
  C      -6.182180     -3.098836      5.300954
  C      -6.755299     -4.288547      4.527180
  C      -7.491422     -5.205134      5.518283
  C      -7.760516     -3.785365      3.457026
  C      -7.181860     -2.758965      2.482352
  C      -7.968610     -2.573321      1.176150
  C      -9.448454     -2.235259      1.384401
  C     -10.108598     -1.792020      0.064277
  C      -9.518456     -2.528038     -1.158270
  C      -9.003356     -3.911964     -0.761482
  C      -7.833449     -3.791772      0.231915
  C      -3.085190     -4.938588      6.803356
  C      -2.245929     -5.954334      6.022675
  C      -2.747979     -7.366708      6.378877
  C      -0.753603     -5.839085      6.428659
  C      -0.123533     -4.469529      6.191377
  C       1.407912     -4.454111      6.206625
  C       2.010316     -4.994301      7.510637
  C       3.541073     -4.953398      7.493496
  C       4.066012     -3.546428      7.198484
  C       3.469542     -2.998544      5.899674
  C       1.941704     -3.042613      5.935223
  H      -4.730516     -1.158653      1.302971
  H      -3.626317     -1.514720     -0.049785
  H      -3.327759     -0.105128      0.988237
  H      -2.493991     -0.389647      3.343901
  H      -2.297953     -2.016750      4.049990
  H      -3.928579     -1.382602      3.686090
  H      -1.386124     -2.364286      0.361054
  H      -1.006931     -0.974675      1.360768
  H      -0.897961     -3.767721      2.581232
  H      -0.050830     -2.314717      3.105925
  H       1.260531     -2.433461      0.883424
  H      -0.338804     -4.123688     -0.229139
  H       0.279260     -5.316036      0.908289
  H       1.687725     -5.661176     -0.964570
  H       1.707891     -3.958047     -1.416477
  H       3.425783     -3.406935      0.098311
  H       3.877378     -5.064012     -0.290725
  H       2.586602     -5.845160      1.749992
  H       3.920622     -4.780100      2.175044
  H       1.476233     -4.373321      3.205110
  H       2.499223     -2.998478      2.799672
  H      -5.659608     -3.429171      6.208342
  H      -5.466014     -2.535841      4.681096
  H      -6.982537     -2.405150      5.598350
  H      -8.225065     -4.635264      6.108323
  H      -6.774240     -5.665308      6.213857
  H      -8.036248     -6.008424      5.002323
  H      -8.642965     -3.368219      3.971013
  H      -8.130548     -4.664232      2.903379
  H      -7.101142     -1.781169      2.986186
  H      -6.148501     -3.055731      2.233459
  H      -7.514754     -1.707288      0.660240
  H      -9.559233     -1.448601      2.147728
  H      -9.967481     -3.121191      1.786101
  H      -9.981276     -0.705926     -0.067664
  H     -11.194058     -1.970134      0.120543
  H     -10.269824     -2.599885     -1.958855
  H      -8.679871     -1.946932     -1.576929
  H      -9.828488     -4.482531     -0.302517
  H      -8.693009     -4.486296     -1.647600
  H      -6.882062     -3.704748     -0.318018
  H      -7.759618     -4.718426      0.823345
  H      -3.170368     -5.228107      7.860891
  H      -2.659667     -3.926994      6.754320
  H      -4.102371     -4.905812      6.382148
  H      -2.222527     -8.141458      5.802918
  H      -2.589502     -7.583923      7.445980
  H      -3.823847     -7.449882      6.165779
  H      -0.668016     -6.112365      7.493702
  H      -0.183856     -6.609446      5.879031
  H      -0.483422     -3.755794      6.952982
  H      -0.475263     -4.081181      5.220039
  H       1.758984     -5.111352      5.385542
  H       1.633541     -4.381368      8.351138
  H       1.662642     -6.021903      7.696394
  H       3.944756     -5.323964      8.448924
  H       3.907541     -5.643259      6.712117
  H       5.166331     -3.546802      7.151347
  H       3.787255     -2.875803      8.030956
  H       3.822076     -1.971184      5.716370
  H       3.826776     -3.607564      5.049571
  H       1.520304     -2.659331      4.993030
  H       1.576020     -2.372332      6.735175
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655492-4GO1/orca E -5837.657555440946
  N      -3.334581     -3.416550      2.048697
  C      -3.489966     -4.128553      0.783230
  C      -3.131008     -5.593682      0.998486
  N      -3.773905     -6.099875      2.246290
  C      -5.203738     -6.472566      1.996650
  C      -6.007863     -6.311709      3.277343
  N      -5.658039     -5.021464      3.894337
  Mo     -3.768383     -4.506890      3.667402
  N      -2.466593     -5.699072      4.617814
  C      -1.876557     -6.655352      3.683211
  C      -2.992813     -7.239850      2.826526
  H      -1.298705     -7.458236      4.172167
  H      -1.146284     -6.145159      3.021877
  H      -3.679452     -7.818978      3.458587
  H      -2.624752     -7.886142      2.008497
  H      -7.077157     -6.396497      3.012736
  H      -5.795580     -7.152943      3.967751
  H      -5.587042     -5.769488      1.244407
  H      -5.261990     -7.494878      1.580273
  H      -2.825393     -3.738205     -0.007852
  H      -4.522085     -4.040043      0.383766
  H      -2.045634     -5.674133      1.142184
  H      -3.419988     -6.231111      0.142002
  C      -3.691454     -1.167671      1.060612
  C      -2.813518     -2.040844      1.976390
  C      -2.848811     -1.456507      3.390855
  C      -1.362165     -2.026687      1.421843
  C      -0.345462     -2.865239      2.195394
  C       0.871509     -3.291050      1.364599
  C       0.543517     -4.376132      0.333091
  C       1.720626     -4.611298     -0.632531
  C       3.084639     -4.394002      0.054465
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  C       2.014834     -3.799631      2.268991
  C      -6.218815     -3.117781      5.317879
  C      -6.789377     -4.302624      4.533461
  C      -7.541052     -5.218612      5.512932
  C      -7.779512     -3.789568      3.453031
  C      -7.182078     -2.759964      2.492351
  C      -7.942364     -2.570467      1.170952
  C      -9.425551     -2.230058      1.351452
  C     -10.059747     -1.784311      0.018978
  C      -9.446123     -2.519194     -1.192969
  C      -8.941260     -3.904750     -0.788053
  C      -7.791031     -3.788127      0.228745
  C      -3.090495     -4.904072      6.813359
  C      -2.261423     -5.945942      6.056268
  C      -2.779208     -7.343310      6.450244
  C      -0.767120     -5.836561      6.453288
  C      -0.132712     -4.469493      6.208057
  C       1.399308     -4.457833      6.219222
  C       2.003193     -4.998566      7.522896
  C       3.534261     -4.961421      7.502640
  C       4.062585     -3.556250      7.204301
  C       3.464322     -3.007256      5.906443
  C       1.936144     -3.047593      5.945336
  H      -4.734538     -1.179378      1.408739
  H      -3.669913     -1.532474      0.023246
  H      -3.340505     -0.124623      1.055042
  H      -2.448363     -0.432159      3.405001
  H      -2.254728     -2.069336      4.088778
  H      -3.886242     -1.417186      3.758266
  H      -1.405552     -2.369255      0.375269
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  H      -0.000723     -2.310237      3.083432
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  H      -0.365785     -4.131716     -0.236404
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  H       1.662335     -5.635295     -1.034867
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  H       3.393001     -3.340187     -0.048357
  H       3.862929     -4.990671     -0.444794
  H       2.663001     -5.785543      1.645258
  H       3.989376     -4.690828      2.016075
  H       1.578315     -4.325444      3.133959
  H       2.557026     -2.934087      2.681359
  H      -5.698899     -3.455131      6.224582
  H      -5.501557     -2.549047      4.704070
  H      -7.021766     -2.428338      5.619034
  H      -8.285581     -4.648812      6.089506
  H      -6.834474     -5.676465      6.221192
  H      -8.076016     -6.023834      4.989146
  H      -8.668229     -3.372354      3.956207
  H      -8.145808     -4.662989      2.887691
  H      -7.111287     -1.782998      2.999357
  H      -6.144329     -3.056816      2.261991
  H      -7.476310     -1.704101      0.666280
  H      -9.549043     -1.443001      2.112628
  H      -9.954067     -3.115023      1.742945
  H      -9.928886     -0.698031     -0.109114
  H     -11.146400     -1.961451      0.053909
  H     -10.181821     -2.589301     -2.008353
  H      -8.598817     -1.938235     -1.594172
  H      -9.776859     -4.474546     -0.347288
  H      -8.613679     -4.478053     -1.668865
  H      -6.828295     -3.703189     -0.301984
  H      -7.731228     -4.715149      0.821716
  H      -3.128042     -5.133724      7.888517
  H      -2.687092     -3.889453      6.688873
  H      -4.123742     -4.917092      6.430832
  H      -2.262585     -8.138886      5.894337
  H      -2.623735     -7.535329      7.522490
  H      -3.855879     -7.418498      6.236902
  H      -0.676508     -6.106487      7.518800
  H      -0.202226     -6.610764      5.904014
  H      -0.487185     -3.751722      6.968375
  H      -0.486096     -4.084436      5.235758
  H       1.747019     -5.116627      5.398366
  H       1.629403     -4.385625      8.364750
  H       1.654280     -6.025857      7.709221
  H       3.938466     -5.330032      8.458876
  H       3.898073     -5.654701      6.722973
  H       5.162918     -3.561115      7.152785
  H       3.789791     -2.883803      8.037363
  H       3.818504     -1.980108      5.723547
  H       3.819368     -3.615751      5.055090
  H       1.514214     -2.665182      5.002807
  H       1.574061     -2.374670      6.744730
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655492-4GO1/orca E -5837.658535250820
  N      -3.312683     -3.444674      2.080847
  C      -3.471922     -4.144393      0.807758
  C      -3.134222     -5.616512      1.011647
  N      -3.795258     -6.124611      2.249244
  C      -5.224596     -6.486433      1.979861
  C      -6.046039     -6.326821      3.250448
  N      -5.691711     -5.047536      3.887288
  Mo     -3.791949     -4.544147      3.680502
  N      -2.491356     -5.741125      4.620031
  C      -1.910877     -6.712343      3.695061
  C      -3.032344     -7.275593      2.829724
  H      -1.365523     -7.530278      4.196453
  H      -1.156943     -6.226235      3.042190
  H      -3.728037     -7.845295      3.460539
  H      -2.670530     -7.926845      2.012895
  H      -7.111252     -6.391893      2.963762
  H      -5.860104     -7.180175      3.934087
  H      -5.596684     -5.778078      1.226767
  H      -5.285615     -7.506372      1.558207
  H      -2.798836     -3.757281      0.022613
  H      -4.500659     -4.039729      0.403480
  H      -2.050519     -5.711643      1.160100
  H      -3.426768     -6.239911      0.146289
  C      -3.661191     -1.181976      1.121690
  C      -2.784638     -2.072352      2.023592
  C      -2.811584     -1.506832      3.447306
  C      -1.331704     -2.054596      1.473612
  C      -0.325783     -2.913182      2.242487
  C       0.901157     -3.326470      1.420025
  C       0.585368     -4.393604      0.366183
  C       1.774827     -4.612756     -0.588775
  C       3.130167     -4.407689      0.119541
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  C       2.032798     -3.851116      2.330943
  C      -6.253196     -3.160429      5.333581
  C      -6.822109     -4.333478      4.528388
  C      -7.586645     -5.257487      5.490987
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  C      -7.197489     -2.753087      2.512258
  C      -7.941232     -2.543909      1.184238
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  C     -10.047665     -1.744289      0.019864
  C      -9.417734     -2.459686     -1.195880
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  C      -7.776928     -3.747226      0.226510
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  C      -2.264227     -5.954320      6.059399
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  C      -0.156136     -4.449295      6.167021
  C       1.375802     -4.412738      6.143974
  C       2.014734     -4.946934      7.433957
  C       3.544757     -4.884669      7.383201
  C       4.044005     -3.469714      7.078705
  C       3.410673     -2.926740      5.794470
  C       1.883791     -2.992548      5.863831
  H      -4.701187     -1.188373      1.479213
  H      -3.652054     -1.539583      0.081457
  H      -3.299421     -0.142468      1.120865
  H      -2.393191     -0.489743      3.474039
  H      -2.227624     -2.139822      4.134831
  H      -3.848310     -1.454601      3.815254
  H      -1.366835     -2.379462      0.421012
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  H      -0.315601     -4.136807     -0.211277
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  H       3.914403     -4.996773     -0.379668
  H       2.687788     -5.827204      1.680150
  H       4.010247     -4.739306      2.086744
  H       1.585699     -4.391570      3.181377
  H       2.571035     -2.993015      2.764284
  H      -5.733140     -3.514739      6.233931
  H      -5.537333     -2.579971      4.728983
  H      -7.058909     -2.480104      5.648347
  H      -8.339268     -4.691308      6.060776
  H      -6.888866     -5.719578      6.205592
  H      -8.113739     -6.059858      4.954668
  H      -8.695981     -3.389901      3.953161
  H      -8.167872     -4.661412      2.864377
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  H      -6.156472     -3.044660      2.289993
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  H      -9.559802     -1.432271      2.123683
  H      -9.958578     -3.100442      1.725356
  H      -9.918002     -0.655850     -0.090397
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  H     -10.144089     -2.520136     -2.020508
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  H      -9.755657     -4.427573     -0.382959
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  H      -6.808181     -3.653698     -0.292239
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  H      -2.731427     -3.881126      6.598519
  H      -4.141810     -4.972805      6.474295
  H      -2.254705     -8.152833      5.962483
  H      -2.604938     -7.501040      7.574565
  H      -3.849269     -7.429126      6.295253
  H      -0.649163     -6.093716      7.492338
  H      -0.199265     -6.591790      5.867349
  H      -0.504326     -3.735559      6.934045
  H      -0.537225     -4.074215      5.201158
  H       1.717271     -5.062993      5.313755
  H       1.648216     -4.343537      8.285764
  H       1.687811     -5.981265      7.622502
  H       3.972964     -5.247049      8.331525
  H       3.904873     -5.570659      6.595500
  H       5.143054     -3.457872      7.003000
  H       3.778568     -2.804265      7.919724
  H       3.742966     -1.892363      5.610144
  H       3.760062     -3.525348      4.934101
  H       1.437564     -2.614618      4.930025
  H       1.527888     -2.327452      6.672386
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655492-4GO1/orca E -5837.659436923332
  N      -3.285575     -3.473627      2.079155
  C      -3.441797     -4.176970      0.807213
  C      -3.112303     -5.649350      1.019638
  N      -3.791348     -6.149219      2.251753
  C      -5.219542     -6.506514      1.966170
  C      -6.057224     -6.337575      3.225413
  N      -5.703085     -5.060956      3.868525
  Mo     -3.796268     -4.564456      3.675531
  N      -2.497641     -5.751967      4.624399
  C      -1.921424     -6.746052      3.720256
  C      -3.042452     -7.301294      2.847800
  H      -1.410605     -7.573513      4.242506
  H      -1.144494     -6.287824      3.074967
  H      -3.747242     -7.858199      3.479990
  H      -2.681733     -7.964287      2.040158
  H      -7.118281     -6.391298      2.920679
  H      -5.892437     -7.194127      3.910644
  H      -5.580415     -5.801201      1.204915
  H      -5.280496     -7.528692      1.550080
  H      -2.763343     -3.795850      0.023626
  H      -4.467754     -4.070144      0.397049
  H      -2.030315     -5.748920      1.179150
  H      -3.400208     -6.272147      0.152476
  C      -3.674754     -1.212507      1.127866
  C      -2.778010     -2.095528      2.017370
  C      -2.792478     -1.533876      3.443690
  C      -1.332907     -2.059943      1.451002
  C      -0.311629     -2.912373      2.206183
  C       0.910336     -3.308703      1.368349
  C       0.595362     -4.381264      0.319559
  C       1.775496     -4.584843     -0.651076
  C       3.137204     -4.360220      0.039406
  C       3.055494     -4.732240      1.521009
  C       2.061574     -3.815833      2.264576
  C      -6.261103     -3.183917      5.326994
  C      -6.831969     -4.350239      4.512733
  C      -7.598260     -5.278642      5.470405
  C      -7.817973     -3.805994      3.441512
  C      -7.217464     -2.749315      2.511411
  C      -7.965441     -2.532413      1.186721
  C      -9.451705     -2.201943      1.364170
  C     -10.079845     -1.730851      0.036330
  C      -9.453386     -2.436975     -1.186888
  C      -8.945963     -3.829446     -0.807202
  C      -7.802563     -3.729027      0.220181
  C      -3.077343     -4.832207      6.777834
  C      -2.265239     -5.922248      6.068581
  C      -2.790591     -7.288533      6.554304
  C      -0.764327     -5.806563      6.436007
  C      -0.136487     -4.438235      6.169602
  C       1.396332     -4.421001      6.175304
  C       1.998047     -4.955467      7.483346
  C       3.529653     -4.912510      7.471945
  C       4.053530     -3.505199      7.173237
  C       3.460266     -2.962265      5.869975
  C       1.930737     -3.009214      5.898449
  H      -4.708376     -1.224926      1.503023
  H      -3.681188     -1.573939      0.088829
  H      -3.318395     -0.171103      1.117408
  H      -2.376662     -0.515475      3.467677
  H      -2.199367     -2.167327      4.122493
  H      -3.825323     -1.485538      3.823313
  H      -1.373459     -2.382603      0.397702
  H      -0.998348     -1.009108      1.420159
  H      -0.804790     -3.831387      2.570352
  H       0.029724     -2.373563      3.105434
  H       1.261495     -2.406877      0.831937
  H      -0.315980     -4.135878     -0.246699
  H       0.376212     -5.323483      0.853681
  H       1.730930     -5.603657     -1.068374
  H       1.677265     -3.896015     -1.505217
  H       3.431845     -3.300746     -0.045281
  H       3.922761     -4.939528     -0.469166
  H       2.734084     -5.784139      1.606748
  H       4.047521     -4.677845      1.995140
  H       1.633563     -4.360632      3.121952
  H       2.594047     -2.949145      2.688052
  H      -5.731560     -3.548859      6.217717
  H      -5.553169     -2.593077      4.723300
  H      -7.067882     -2.512727      5.658494
  H      -8.356594     -4.715368      6.035637
  H      -6.902645     -5.738170      6.188948
  H      -8.118382     -6.083262      4.930566
  H      -8.707395     -3.401136      3.953472
  H      -8.184233     -4.661833      2.849900
  H      -7.161667     -1.783665      3.041720
  H      -6.175932     -3.035447      2.284601
  H      -7.498208     -1.652023      0.707651
  H      -9.581836     -1.429875      2.139580
  H      -9.978938     -3.097381      1.732960
  H      -9.954133     -0.641321     -0.067587
  H     -11.165532     -1.916104      0.059988
  H     -10.183718     -2.495053     -2.008219
  H      -8.605855     -1.843806     -1.569644
  H      -9.782779     -4.410364     -0.383728
  H      -8.609087     -4.381752     -1.698000
  H      -6.836748     -3.630357     -0.303197
  H      -7.744894     -4.666902      0.796183
  H      -3.002353     -4.928901      7.871286
  H      -2.735637     -3.825223      6.494720
  H      -4.137649     -4.936359      6.498013
  H      -2.280246     -8.123943      6.053001
  H      -2.631417     -7.406115      7.636673
  H      -3.868509     -7.369619      6.347497
  H      -0.653984     -6.067432      7.501797
  H      -0.206933     -6.582064      5.880286
  H      -0.487980     -3.714853      6.926228
  H      -0.497889     -4.068422      5.194103
  H       1.747358     -5.081344      5.356822
  H       1.618201     -4.343136      8.322901
  H       1.654353     -5.985086      7.668253
  H       3.927866     -5.273138      8.433954
  H       3.901956     -5.607806      6.698218
  H       5.154231     -3.507787      7.124620
  H       3.775117     -2.832073      8.003915
  H       3.808892     -1.932444      5.690094
  H       3.826430     -3.569482      5.023076
  H       1.515807     -2.632663      4.950083
  H       1.562405     -2.333402      6.692451
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655492-4GO1/orca E -5837.660126961743
  N      -3.279399     -3.490897      2.114346
  C      -3.436556     -4.186609      0.838165
  C      -3.121909     -5.662360      1.046962
  N      -3.818614     -6.161340      2.270557
  C      -5.248362     -6.502395      1.971413
  C      -6.095923     -6.331222      3.223724
  N      -5.731845     -5.064917      3.881264
  Mo     -3.816931     -4.584093      3.700013
  N      -2.520816     -5.775987      4.642965
  C      -1.961390     -6.789201      3.749173
  C      -3.087987     -7.323073      2.870217
  H      -1.488280     -7.632521      4.282020
  H      -1.163260     -6.357839      3.111639
  H      -3.803440     -7.868950      3.500206
  H      -2.734829     -7.992467      2.064643
  H      -7.153976     -6.364464      2.904737
  H      -5.955363     -7.196768      3.903109
  H      -5.594599     -5.789689      1.209993
  H      -5.316897     -7.522400      1.551209
  H      -2.751270     -3.807623      0.059104
  H      -4.459795     -4.069378      0.423814
  H      -2.042750     -5.773505      1.217516
  H      -3.407946     -6.277119      0.173514
  C      -3.699695     -1.225449      1.184313
  C      -2.788487     -2.106691      2.059707
  C      -2.797952     -1.556253      3.490746
  C      -1.348215     -2.053105      1.482320
  C      -0.316526     -2.909788      2.217901
  C       0.901408     -3.288533      1.366428
  C       0.584130     -4.347559      0.304709
  C       1.759036     -4.531675     -0.676550
  C       3.124258     -4.310342      0.008243
  C       3.053911     -4.703920      1.484973
  C       2.061050     -3.802403      2.247776
  C      -6.287739     -3.186861      5.341007
  C      -6.858869     -4.348021      4.519687
  C      -7.642820     -5.272002      5.468181
  C      -7.830113     -3.795921      3.440110
  C      -7.210882     -2.746828      2.514154
  C      -7.933949     -2.538421      1.174445
  C      -9.422696     -2.204497      1.322280
  C     -10.026778     -1.744651     -0.020585
  C      -9.379349     -2.461550     -1.226496
  C      -8.879852     -3.851300     -0.826326
  C      -7.754523     -3.742974      0.220239
  C      -3.048962     -4.796988      6.781993
  C      -2.264192     -5.914376      6.086262
  C      -2.792947     -7.263019      6.614917
  C      -0.756625     -5.805925      6.424831
  C      -0.127102     -4.438994      6.156195
  C       1.405734     -4.426929      6.152157
  C       2.013147     -4.973828      7.452431
  C       3.544782     -4.933576      7.435638
  C       4.070258     -3.524933      7.146090
  C       3.471974     -2.969971      5.850282
  C       1.942581     -3.014615      5.884288
  H      -4.728952     -1.244141      1.570997
  H      -3.716344     -1.583851      0.144264
  H      -3.347903     -0.182528      1.173087
  H      -2.387900     -0.535566      3.519920
  H      -2.197778     -2.191818      4.161069
  H      -3.828915     -1.516417      3.877488
  H      -1.394016     -2.362674      0.425158
  H      -1.021094     -0.999619      1.463818
  H      -0.803991     -3.835749      2.571758
  H       0.027981     -2.381947      3.122515
  H       1.244193     -2.377681      0.839654
  H      -0.331821     -4.097327     -0.252093
  H       0.372159     -5.298573      0.825920
  H       1.716986     -5.544821     -1.107665
  H       1.651658     -3.831242     -1.520084
  H       3.413523     -3.248351     -0.062943
  H       3.909123     -4.878787     -0.513534
  H       2.736886     -5.758165      1.557388
  H       4.048799     -4.652126      1.953377
  H       1.640410     -4.361026      3.100157
  H       2.592399     -2.939111      2.679290
  H      -5.760778     -3.558714      6.230148
  H      -5.577287     -2.593570      4.742866
  H      -7.094530     -2.517046      5.675429
  H      -8.409305     -4.705180      6.018704
  H      -6.960528     -5.730864      6.199790
  H      -8.155105     -6.077514      4.922128
  H      -8.720322     -3.382585      3.943651
  H      -8.197415     -4.649951      2.846563
  H      -7.162413     -1.777951      3.039304
  H      -6.166257     -3.037701      2.307479
  H      -7.456708     -1.662115      0.697730
  H      -9.565257     -1.425404      2.088438
  H      -9.957367     -3.096338      1.689158
  H      -9.898918     -0.656041     -0.131385
  H     -11.112729     -1.929894     -0.014650
  H     -10.095288     -2.526177     -2.059954
  H      -8.524581     -1.872361     -1.599310
  H      -9.724405     -4.427723     -0.412043
  H      -8.527967     -4.411120     -1.706507
  H      -6.779784     -3.649519     -0.287144
  H      -7.707792     -4.676184      0.804913
  H      -2.907165     -4.830095      7.872636
  H      -2.735034     -3.804457      6.422721
  H      -4.121813     -4.924704      6.571856
  H      -2.289984     -8.115699      6.135714
  H      -2.625443     -7.348432      7.699227
  H      -3.872575     -7.344858      6.418744
  H      -0.628475     -6.071987      7.487249
  H      -0.213958     -6.581164      5.854146
  H      -0.470919     -3.717879      6.918613
  H      -0.494790     -4.064457      5.184804
  H       1.750177     -5.081417      5.326074
  H       1.638018     -4.368005      8.298973
  H       1.668770     -6.004488      7.629413
  H       3.945389     -5.302176      8.393624
  H       3.913069     -5.623443      6.655121
  H       5.170690     -3.529638      7.091643
  H       3.797358     -2.858271      7.983814
  H       3.820672     -1.938859      5.678272
  H       3.834100     -3.570453      4.996590
  H       1.525756     -2.629432      4.940654
  H       1.578636     -2.344304      6.685098
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655492-4GO1/orca E -5837.660678236283
  N      -3.251986     -3.530193      2.117659
  C      -3.394794     -4.229063      0.841582
  C      -3.096777     -5.705933      1.062175
  N      -3.822358     -6.194393      2.273472
  C      -5.250851     -6.519010      1.951679
  C      -6.115713     -6.337342      3.190281
  N      -5.746703     -5.077983      3.858271
  Mo     -3.823177     -4.614045      3.697869
  N      -2.538661     -5.803745      4.656209
  C      -1.990915     -6.841442      3.784257
  C      -3.115155     -7.360021      2.892524
  H      -1.561226     -7.695272      4.337084
  H      -1.167242     -6.441757      3.158805
  H      -3.847042     -7.890480      3.517035
  H      -2.761670     -8.041802      2.097625
  H      -7.169025     -6.355099      2.854085
  H      -5.999908     -7.206798      3.869065
  H      -5.574745     -5.803354      1.183616
  H      -5.324707     -7.539326      1.533111
  H      -2.693917     -3.858689      0.072022
  H      -4.410319     -4.104999      0.410541
  H      -2.023219     -5.826901      1.257992
  H      -3.369918     -6.320597      0.184460
  C      -3.699763     -1.269362      1.183520
  C      -2.780937     -2.138193      2.062179
  C      -2.801592     -1.585252      3.491816
  C      -1.339624     -2.066555      1.486456
  C      -0.300058     -2.917076      2.217895
  C       0.923652     -3.281435      1.368100
  C       0.617869     -4.331043      0.293950
  C       1.799622     -4.498833     -0.682225
  C       3.159694     -4.277449      0.012580
  C       3.082735     -4.686679      1.484628
  C       2.081300     -3.797892      2.250567
  C      -6.293565     -3.219102      5.343523
  C      -6.870639     -4.363648      4.504550
  C      -7.661136     -5.296526      5.439528
  C      -7.841214     -3.790641      3.435162
  C      -7.219363     -2.737227      2.516258
  C      -7.945142     -2.517701      1.179860
  C      -9.431177     -2.175235      1.335420
  C     -10.039337     -1.707429     -0.002552
  C      -9.402758     -2.423983     -1.214039
  C      -8.909077     -3.817757     -0.821000
  C      -7.776998     -3.719104      0.219117
  C      -3.034582     -4.760417      6.771392
  C      -2.269966     -5.905373      6.099860
  C      -2.802931     -7.235012      6.669818
  C      -0.757665     -5.800595      6.418822
  C      -0.128947     -4.435196      6.143789
  C       1.403637     -4.421222      6.138616
  C       2.015454     -4.968330      7.436619
  C       3.546814     -4.921797      7.418002
  C       4.067006     -3.511010      7.129379
  C       3.463791     -2.956017      5.836004
  C       1.935065     -3.007051      5.872550
  H      -4.728417     -1.291590      1.570826
  H      -3.715320     -1.633532      0.145512
  H      -3.354493     -0.224475      1.166025
  H      -2.404344     -0.559601      3.520192
  H      -2.197141     -2.212246      4.166168
  H      -3.834333     -1.556493      3.875317
  H      -1.382161     -2.371239      0.427909
  H      -1.023528     -1.009661      1.474616
  H      -0.782232     -3.848508      2.564909
  H       0.037571     -2.391828      3.126588
  H       1.263911     -2.364187      0.850691
  H      -0.295543     -4.078579     -0.265738
  H       0.407402     -5.288689      0.803192
  H       1.765980     -5.507649     -1.123890
  H       1.693285     -3.790180     -1.518926
  H       3.443791     -3.213349     -0.045691
  H       3.950445     -4.836387     -0.510453
  H       2.769535     -5.742826      1.543909
  H       4.074566     -4.635456      1.959358
  H       1.657452     -4.367307      3.094269
  H       2.605629     -2.936416      2.693624
  H      -5.758497     -3.609773      6.219799
  H      -5.588171     -2.613138      4.752742
  H      -7.097852     -2.557229      5.698845
  H      -8.431618     -4.734949      5.989602
  H      -6.984734     -5.762654      6.171745
  H      -8.168735     -6.096839      4.881760
  H      -8.724634     -3.375316      3.948592
  H      -8.218683     -4.635625      2.835498
  H      -7.166124     -1.772526      3.048473
  H      -6.176568     -3.031313      2.305381
  H      -7.464740     -1.641952      0.705387
  H      -9.565124     -1.398107      2.104980
  H      -9.969153     -3.065284      1.701712
  H      -9.906232     -0.619202     -0.110230
  H     -11.126133     -1.887141      0.008418
  H     -10.123625     -2.481664     -2.043668
  H      -8.546443     -1.838908     -1.589695
  H      -9.754134     -4.390394     -0.402627
  H      -8.565850     -4.376787     -1.704952
  H      -6.805289     -3.628839     -0.294260
  H      -7.731622     -4.654967      0.799506
  H      -2.835417     -4.727961      7.852838
  H      -2.748070     -3.787921      6.339728
  H      -4.115398     -4.904755      6.625306
  H      -2.298572     -8.103550      6.221821
  H      -2.639228     -7.284853      7.757044
  H      -3.881731     -7.322636      6.473079
  H      -0.617542     -6.066520      7.479568
  H      -0.226065     -6.577109      5.839821
  H      -0.473596     -3.712268      6.904009
  H      -0.496859     -4.063172      5.171620
  H       1.748274     -5.073044      5.310723
  H       1.639013     -4.365262      8.284598
  H       1.675922     -6.000634      7.611998
  H       3.949461     -5.290319      8.375042
  H       3.916825     -5.609005      6.635987
  H       5.167223     -3.511801      7.072279
  H       3.793652     -2.846709      7.968787
  H       3.807162     -1.923028      5.665289
  H       3.826463     -3.553631      4.980230
  H       1.515884     -2.621138      4.930465
  H       1.569372     -2.339894      6.675267
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655492-4GO1/orca E -5837.661038695025
  N      -3.242595     -3.545513      2.139173
  C      -3.366379     -4.246995      0.862571
  C      -3.081067     -5.724109      1.093709
  N      -3.834107     -6.204909      2.290638
  C      -5.260293     -6.511886      1.946919
  C      -6.140320     -6.325298      3.173177
  N      -5.766215     -5.074873      3.854569
  Mo     -3.835802     -4.624727      3.714528
  N      -2.561125     -5.814182      4.684671
  C      -2.027836     -6.872636      3.829969
  C      -3.149924     -7.374568      2.925981
  H      -1.638256     -7.735063      4.399046
  H      -1.181735     -6.502726      3.216103
  H      -3.897184     -7.891345      3.544061
  H      -2.796044     -8.066898      2.140299
  H      -7.189037     -6.327820      2.821699
  H      -6.047057     -7.200331      3.848208
  H      -5.562549     -5.789255      1.176708
  H      -5.339940     -7.530315      1.524833
  H      -2.648378     -3.883819      0.105471
  H      -4.372695     -4.118581      0.411220
  H      -2.013627     -5.851293      1.316810
  H      -3.337044     -6.339645      0.211274
  C      -3.726120     -1.287810      1.206705
  C      -2.794282     -2.144823      2.082704
  C      -2.819218     -1.594020      3.512186
  C      -1.355507     -2.052730      1.500898
  C      -0.304686     -2.900804      2.218632
  C       0.917436     -3.253733      1.361761
  C       0.610860     -4.288019      0.273116
  C       1.793344     -4.444453     -0.704151
  C       3.153407     -4.233958     -0.006162
  C       3.075194     -4.662732      1.460066
  C       2.074716     -3.783114      2.237191
  C      -6.316179     -3.226917      5.351811
  C      -6.891100     -4.363492      4.502460
  C      -7.686887     -5.302574      5.427189
  C      -7.856785     -3.782253      3.433405
  C      -7.226673     -2.729901      2.519174
  C      -7.934809     -2.517615      1.172412
  C      -9.424768     -2.182861      1.306380
  C     -10.018052     -1.724415     -0.041169
  C      -9.361593     -2.441820     -1.241250
  C      -8.863859     -3.830651     -0.836326
  C      -7.745300     -3.720285      0.217003
  C      -3.010583     -4.719034      6.786680
  C      -2.274258     -5.888819      6.126806
  C      -2.815297     -7.199827      6.730226
  C      -0.753879     -5.800935      6.419212
  C      -0.115265     -4.442093      6.138357
  C       1.417451     -4.438923      6.126997
  C       2.033776     -4.994592      7.419032
  C       3.565140     -4.955573      7.391672
  C       4.091970     -3.546820      7.105376
  C       3.483757     -2.983084      5.818301
  C       1.955277     -3.026691      5.863811
  H      -4.752288     -1.314005      1.599944
  H      -3.745820     -1.655344      0.170006
  H      -3.388323     -0.240598      1.183348
  H      -2.439554     -0.561861      3.540778
  H      -2.203774     -2.211600      4.185439
  H      -3.851388     -1.582280      3.898470
  H      -1.403265     -2.347671      0.440169
  H      -1.050025     -0.992729      1.498012
  H      -0.781304     -3.836913      2.561313
  H       0.034015     -2.380671      3.129763
  H       1.257794     -2.330255      0.855490
  H      -0.300549     -4.024965     -0.284505
  H       0.397450     -5.252320      0.768454
  H       1.759013     -5.447133     -1.159408
  H       1.688452     -3.724471     -1.531296
  H       3.438770     -3.169544     -0.049972
  H       3.943675     -4.786625     -0.536463
  H       2.759746     -5.718914      1.504672
  H       4.066786     -4.619984      1.936065
  H       1.648709     -4.363525      3.072267
  H       2.599539     -2.928463      2.692453
  H      -5.773223     -3.626428      6.219225
  H      -5.617471     -2.608825      4.765987
  H      -7.121936     -2.574293      5.720642
  H      -8.465369     -4.746213      5.971057
  H      -7.016275     -5.768322      6.164919
  H      -8.184671     -6.103277      4.861383
  H      -8.738684     -3.364155      3.946858
  H      -8.236426     -4.624547      2.831600
  H      -7.182233     -1.763726      3.049465
  H      -6.180758     -3.022282      2.322892
  H      -7.452838     -1.640697      0.701736
  H      -9.573252     -1.403552      2.070999
  H      -9.962337     -3.074425      1.669497
  H      -9.890680     -0.635804     -0.151601
  H     -11.103708     -1.911181     -0.043566
  H     -10.071220     -2.506988     -2.079928
  H      -8.504015     -1.853136     -1.608258
  H      -9.709893     -4.407319     -0.425519
  H      -8.506263     -4.391025     -1.713656
  H      -6.768371     -3.623389     -0.285107
  H      -7.699056     -4.654507      0.799724
  H      -2.750112     -4.633124      7.851897
  H      -2.750603     -3.767388      6.294002
  H      -4.097760     -4.866922      6.710004
  H      -2.311683     -8.082135      6.309033
  H      -2.656239     -7.221490      7.819130
  H      -3.893638     -7.289185      6.532537
  H      -0.598053     -6.072417      7.476272
  H      -0.243356     -6.580888      5.826626
  H      -0.452981     -3.715085      6.897691
  H      -0.482211     -4.067876      5.166836
  H       1.753499     -5.089383      5.294589
  H       1.665109     -4.392776      8.271320
  H       1.690352     -6.025878      7.592428
  H       3.970944     -5.330714      8.344719
  H       3.926920     -5.641400      6.604569
  H       5.191735     -3.553630      7.041573
  H       3.827685     -2.884262      7.949076
  H       3.831189     -1.951207      5.649341
  H       3.837389     -3.579221      4.957695
  H       1.532722     -2.633802      4.926072
  H       1.597095     -2.361497      6.671578
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655492-4GO1/orca E -5837.661189833974
  N      -3.225131     -3.573908      2.137777
  C      -3.330028     -4.278172      0.861063
  C      -3.055247     -5.755174      1.101359
  N      -3.831647     -6.228614      2.285305
  C      -5.255156     -6.520687      1.922050
  C      -6.148600     -6.332056      3.137948
  N      -5.770893     -5.089507      3.831910
  Mo     -3.836259     -4.649332      3.709020
  N      -2.572331     -5.839865      4.689852
  C      -2.049072     -6.914412      3.849688
  C      -3.168097     -7.401767      2.933663
  H      -1.691667     -7.782316      4.431504
  H      -1.183852     -6.569996      3.247427
  H      -3.928628     -7.907160      3.545050
  H      -2.813222     -8.102311      2.155540
  H      -7.193097     -6.323168      2.774452
  H      -6.072087     -7.212416      3.808542
  H      -5.540093     -5.790871      1.151993
  H      -5.338967     -7.536321      1.493992
  H      -2.595529     -3.922114      0.116789
  H      -4.326645     -4.146599      0.389237
  H      -1.992794     -5.885324      1.346616
  H      -3.295419     -6.372781      0.215799
  C      -3.731060     -1.322259      1.201092
  C      -2.791253     -2.168066      2.079449
  C      -2.820468     -1.617463      3.508239
  C      -1.353322     -2.062519      1.496939
  C      -0.296734     -2.904565      2.213834
  C       0.921936     -3.265141      1.355881
  C       0.609687     -4.303918      0.272944
  C       1.791139     -4.472343     -0.703578
  C       3.152770     -4.263584     -0.008173
  C       3.073949     -4.683195      1.460627
  C       2.077997     -3.794621      2.233277
  C      -6.315082     -3.268359      5.363119
  C      -6.893585     -4.389367      4.496570
  C      -7.684777     -5.345078      5.408109
  C      -7.862337     -3.786628      3.441976
  C      -7.228644     -2.720891      2.545529
  C      -7.928115     -2.488232      1.197898
  C      -9.419658     -2.158554      1.327212
  C     -10.005787     -1.681385     -0.016942
  C      -9.340646     -2.379447     -1.223620
  C      -8.841371     -3.772570     -0.836159
  C      -7.728456     -3.674243      0.224128
  C      -3.011018     -4.718336      6.780026
  C      -2.275192     -5.894482      6.131233
  C      -2.808393     -7.198234      6.756975
  C      -0.751655     -5.798807      6.407893
  C      -0.128318     -4.433324      6.127665
  C       1.404523     -4.410718      6.115762
  C       2.030263     -4.967934      7.402479
  C       3.560910     -4.907484      7.372355
  C       4.068583     -3.489746      7.096247
  C       3.450430     -2.924050      5.814794
  C       1.922747     -2.989199      5.862841
  H      -4.756121     -1.349938      1.597219
  H      -3.752025     -1.696174      0.166700
  H      -3.398657     -0.273370      1.170063
  H      -2.455818     -0.579876      3.536335
  H      -2.195593     -2.226238      4.180730
  H      -3.852224     -1.619912      3.896574
  H      -1.401707     -2.354781      0.435680
  H      -1.056140     -1.000236      1.496030
  H      -0.770869     -3.838123      2.566405
  H       0.045633     -2.377437      3.119667
  H       1.265312     -2.345717      0.844289
  H      -0.299560     -4.038418     -0.286876
  H       0.390146     -5.264139      0.773708
  H       1.751728     -5.477678     -1.152602
  H       1.689234     -3.757265     -1.535396
  H       3.442782     -3.200689     -0.058732
  H       3.940145     -4.822760     -0.536015
  H       2.753756     -5.737701      1.511665
  H       4.066080     -4.642460      1.935782
  H       1.649914     -4.368271      3.072090
  H       2.606792     -2.939771      2.683715
  H      -5.755255     -3.683374      6.212500
  H      -5.630605     -2.630208      4.782077
  H      -7.120319     -2.631250      5.759487
  H      -8.466005     -4.800414      5.959881
  H      -7.011376     -5.817705      6.139186
  H      -8.178395     -6.140287      4.831056
  H      -8.739818     -3.373360      3.966661
  H      -8.248681     -4.616560      2.827473
  H      -7.186618     -1.762564      3.090135
  H      -6.181714     -3.010855      2.350925
  H      -7.444872     -1.602904      0.744459
  H      -9.574470     -1.391033      2.102479
  H      -9.957599     -3.056300      1.674276
  H      -9.880454     -0.590927     -0.110606
  H     -11.091053     -1.870324     -0.028548
  H     -10.045116     -2.433821     -2.067434
  H      -8.482371     -1.783384     -1.577050
  H      -9.687752     -4.357514     -0.437904
  H      -8.477860     -4.319596     -1.719553
  H      -6.749415     -3.563840     -0.271386
  H      -7.680104     -4.617904      0.791111
  H      -2.711717     -4.589612      7.830717
  H      -2.786444     -3.779136      6.245957
  H      -4.097622     -4.885461      6.751592
  H      -2.287370     -8.083392      6.363340
  H      -2.664478     -7.194082      7.848195
  H      -3.882828     -7.305798      6.547063
  H      -0.581038     -6.077244      7.460862
  H      -0.243786     -6.570196      5.802461
  H      -0.476120     -3.709899      6.885889
  H      -0.498068     -4.062484      5.155824
  H       1.748085     -5.050202      5.277818
  H       1.654619     -4.378181      8.260151
  H       1.701671     -6.005307      7.568715
  H       3.973707     -5.285193      8.321425
  H       3.930277     -5.582093      6.579026
  H       5.168260     -3.481546      7.030709
  H       3.797336     -2.837229      7.945604
  H       3.783568     -1.886280      5.653044
  H       3.810271     -3.508331      4.948722
  H       1.492334     -2.594310      4.929196
  H       1.556790     -2.335738      6.676710
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655492-4GO1/orca E -5837.661226404387
  N      -3.219313     -3.582640      2.138717
  C      -3.315078     -4.291579      0.863954
  C      -3.050805     -5.769097      1.112487
  N      -3.841465     -6.232957      2.289529
  C      -5.264586     -6.509451      1.917362
  C      -6.163120     -6.316231      3.128971
  N      -5.777513     -5.079212      3.827962
  Mo     -3.838718     -4.652508      3.711730
  N      -2.585974     -5.849207      4.698761
  C      -2.076625     -6.938203      3.868301
  C      -3.196989     -7.410970      2.945835
  H      -1.743171     -7.810021      4.458473
  H      -1.198112     -6.617044      3.272534
  H      -3.967125     -7.904556      3.554720
  H      -2.846004     -8.119652      2.173226
  H      -7.205381     -6.296670      2.759618
  H      -6.098735     -7.199556      3.797322
  H      -5.538282     -5.773104      1.149384
  H      -5.356987     -7.522310      1.484518
  H      -2.570085     -3.944042      0.126399
  H      -4.305218     -4.156569      0.379411
  H      -1.991298     -5.902611      1.369105
  H      -3.283895     -6.389015      0.226625
  C      -3.751230     -1.344593      1.186323
  C      -2.802815     -2.172038      2.072696
  C      -2.843589     -1.614086      3.498469
  C      -1.364601     -2.047311      1.492603
  C      -0.296559     -2.872829      2.212327
  C       0.924916     -3.223584      1.354257
  C       0.623220     -4.270292      0.275749
  C       1.806416     -4.431481     -0.700060
  C       3.165977     -4.204271     -0.006548
  C       3.092323     -4.618375      1.464042
  C       2.086865     -3.737502      2.233243
  C      -6.316148     -3.256067      5.360297
  C      -6.896905     -4.379120      4.497616
  C      -7.683568     -5.333722      5.414019
  C      -7.869773     -3.776878      3.445947
  C      -7.231657     -2.722558      2.538833
  C      -7.930529     -2.497461      1.190042
  C      -9.420491     -2.160179      1.318006
  C     -10.006827     -1.693602     -0.029914
  C      -9.347631     -2.407441     -1.230673
  C      -8.853285     -3.798225     -0.829006
  C      -7.736442     -3.692370      0.226347
  C      -2.999522     -4.695357      6.776485
  C      -2.278630     -5.887533      6.139410
  C      -2.824678     -7.175148      6.787533
  C      -0.751672     -5.808671      6.407368
  C      -0.111409     -4.454083      6.111608
  C       1.421833     -4.447801      6.111732
  C       2.031417     -4.990919      7.412257
  C       3.562830     -4.948542      7.392280
  C       4.088723     -3.541266      7.097745
  C       3.486998     -2.989322      5.802473
  C       1.958136     -3.035917      5.839997
  H      -4.776501     -1.380070      1.581169
  H      -3.766346     -1.727402      0.155180
  H      -3.430345     -0.292350      1.146798
  H      -2.500278     -0.569071      3.521194
  H      -2.206799     -2.206354      4.173916
  H      -3.875338     -1.635234      3.886272
  H      -1.407007     -2.339813      0.431180
  H      -1.083565     -0.980836      1.491995
  H      -0.757989     -3.809483      2.572651
  H       0.041578     -2.335402      3.113639
  H       1.258532     -2.302499      0.839388
  H      -0.287949     -4.015826     -0.286085
  H       0.412544     -5.230128      0.780808
  H       1.777492     -5.439586     -1.143602
  H       1.696666     -3.722144     -1.535753
  H       3.443975     -3.138461     -0.062093
  H       3.959251     -4.757050     -0.532274
  H       2.784042     -5.676171      1.519715
  H       4.084106     -4.564522      1.938592
  H       1.665627     -4.312470      3.074319
  H       2.606522     -2.875420      2.680311
  H      -5.742547     -3.668926      6.201418
  H      -5.644788     -2.610576      4.772828
  H      -7.121636     -2.626963      5.768915
  H      -8.465957     -4.789246      5.964236
  H      -7.007017     -5.800135      6.146258
  H      -8.174965     -6.133535      4.841501
  H      -8.739751     -3.352787      3.974303
  H      -8.267700     -4.607285      2.839583
  H      -7.183096     -1.759583      3.074505
  H      -6.186975     -3.022199      2.345853
  H      -7.443604     -1.618087      0.728968
  H      -9.570576     -1.384305      2.085809
  H      -9.961664     -3.052038      1.674981
  H      -9.876329     -0.604829     -0.135119
  H     -11.093021     -1.877198     -0.037393
  H     -10.054462     -2.468157     -2.072050
  H      -8.487656     -1.819066     -1.592830
  H      -9.700779     -4.374731     -0.421163
  H      -8.495046     -4.357018     -1.707220
  H      -6.758885     -3.587249     -0.273329
  H      -7.687476     -4.631317      0.801077
  H      -2.674594     -4.538842      7.815805
  H      -2.786966     -3.769483      6.213834
  H      -4.086050     -4.862577      6.779404
  H      -2.300476     -8.071138      6.423665
  H      -2.696620     -7.144914      7.880156
  H      -3.896462     -7.284142      6.564637
  H      -0.577532     -6.082202      7.461037
  H      -0.258319     -6.590743      5.803898
  H      -0.457658     -3.714661      6.854826
  H      -0.468209     -4.095298      5.130392
  H       1.764696     -5.104294      5.287077
  H       1.656655     -4.383263      8.257578
  H       1.690090     -6.021783      7.592903
  H       3.964560     -5.315806      8.350178
  H       3.929882     -5.639889      6.612475
  H       5.188884     -3.546987      7.040622
  H       3.818849     -2.872015      7.934385
  H       3.833793     -1.958371      5.626417
  H       3.846170     -3.591848      4.948973
  H       1.539119     -2.651465      4.896878
  H       1.593690     -2.365411      6.640437
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655492-4GO1/orca E -5837.661276958987
  N      -3.213362     -3.575473      2.146542
  C      -3.305119     -4.280371      0.869459
  C      -3.043816     -5.759468      1.114960
  N      -3.837143     -6.225638      2.289044
  C      -5.259987     -6.497995      1.913966
  C      -6.159956     -6.309109      3.125311
  N      -5.772965     -5.074576      3.827860
  Mo     -3.834456     -4.649832      3.715949
  N      -2.586849     -5.852909      4.701697
  C      -2.079324     -6.941936      3.870181
  C      -3.197876     -7.407953      2.942664
  H      -1.747771     -7.814973      4.459712
  H      -1.197395     -6.623649      3.277931
  H      -3.971500     -7.901853      3.546779
  H      -2.846266     -8.114593      2.168443
  H      -7.201732     -6.287380      2.754905
  H      -6.096776     -7.194486      3.791076
  H      -5.531545     -5.756820      1.149974
  H      -5.353362     -7.508058      1.474731
  H      -2.555470     -3.932665      0.136648
  H      -4.292361     -4.141551      0.380036
  H      -1.984854     -5.894102      1.373308
  H      -3.274920     -6.377751      0.227390
  C      -3.734627     -1.328147      1.208862
  C      -2.789534     -2.166134      2.089072
  C      -2.826410     -1.619579      3.519104
  C      -1.350680     -2.042922      1.510831
  C      -0.289954     -2.890473      2.215563
  C       0.926529     -3.240541      1.350272
  C       0.611439     -4.263142      0.252679
  C       1.792028     -4.421363     -0.726581
  C       3.154541     -4.223531     -0.030074
  C       3.076751     -4.663629      1.432676
  C       2.082388     -3.785134      2.218821
  C      -6.314342     -3.248111      5.357161
  C      -6.893319     -4.374543      4.497881
  C      -7.676633     -5.328714      5.416965
  C      -7.867985     -3.775104      3.445861
  C      -7.230281     -2.723623      2.535071
  C      -7.929569     -2.501718      1.186062
  C      -9.419669     -2.165140      1.313148
  C     -10.006437     -1.702622     -0.035928
  C      -9.347427     -2.419555     -1.234992
  C      -8.851574     -3.808588     -0.829438
  C      -7.734316     -3.698386      0.224710
  C      -3.003159     -4.707144      6.782948
  C      -2.277700     -5.894428      6.141952
  C      -2.817275     -7.186277      6.787714
  C      -0.751314     -5.809989      6.405939
  C      -0.119449     -4.450792      6.114667
  C       1.413915     -4.434298      6.116766
  C       2.025999     -4.979930      7.414977
  C       3.557125     -4.927824      7.395817
  C       4.074359     -3.515972      7.108199
  C       3.469546     -2.961528      5.815494
  C       1.941124     -3.017625      5.852893
  H      -4.760337     -1.362959      1.602513
  H      -3.750021     -1.703307      0.174983
  H      -3.410222     -0.276688      1.177159
  H      -2.482538     -0.574949      3.549858
  H      -2.188032     -2.217722      4.187929
  H      -3.857294     -1.643359      3.909319
  H      -1.395203     -2.314508      0.443907
  H      -1.061026     -0.978886      1.529535
  H      -0.759486     -3.828314      2.562024
  H       0.055156     -2.370780      3.124641
  H       1.271763     -2.314297      0.852710
  H      -0.296769     -3.987373     -0.303960
  H       0.388695     -5.229287      0.740198
  H       1.750221     -5.420920     -1.188142
  H       1.690754     -3.696070     -1.549578
  H       3.445417     -3.160295     -0.066421
  H       3.940773     -4.775989     -0.566625
  H       2.756030     -5.718595      1.469335
  H       4.069324     -4.630562      1.907509
  H       1.654797     -4.370544      3.049457
  H       2.612676     -2.937877      2.681923
  H      -5.735798     -3.656330      6.197000
  H      -5.648937     -2.599542      4.766606
  H      -7.121495     -2.622429      5.767832
  H      -8.459861     -4.785021      5.966812
  H      -6.998032     -5.791422      6.149596
  H      -8.166845     -6.131196      4.847198
  H      -8.736809     -3.348735      3.974390
  H      -8.268396     -4.606412      2.842461
  H      -7.180328     -1.759086      3.067764
  H      -6.186086     -3.025214      2.342465
  H      -7.443213     -1.622978      0.723162
  H      -9.570378     -1.387250      2.078836
  H      -9.960302     -3.056204      1.673015
  H      -9.876246     -0.614109     -0.144276
  H     -11.092662     -1.886158     -0.042556
  H     -10.054646     -2.483248     -2.075840
  H      -8.488274     -1.831435     -1.599543
  H      -9.698303     -4.384638     -0.419263
  H      -8.493591     -4.370206     -1.705982
  H      -6.757229     -3.591880     -0.275497
  H      -7.682713     -4.636233      0.800992
  H      -2.679248     -4.552330      7.822810
  H      -2.795985     -3.777881      6.223588
  H      -4.088545     -4.880906      6.786026
  H      -2.283969     -8.078513      6.427654
  H      -2.696358     -7.154416      7.881099
  H      -3.886752     -7.303340      6.558064
  H      -0.572392     -6.088712      7.457432
  H      -0.255874     -6.586544      5.796834
  H      -0.471702     -3.714725      6.858432
  H      -0.477325     -4.092070      5.133824
  H       1.762208     -5.084221      5.288981
  H       1.646926     -4.378977      8.263206
  H       1.691010     -6.013690      7.590686
  H       3.961215     -5.297441      8.351841
  H       3.928680     -5.613141      6.612801
  H       5.174583     -3.514518      7.051652
  H       3.800224     -2.852277      7.947881
  H       3.810396     -1.927794      5.644221
  H       3.832402     -3.557726      4.959034
  H       1.519042     -2.630650      4.912182
  H       1.572648     -2.353881      6.657127
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655492-4GO1/orca E -5837.661293265016
  N      -3.220032     -3.583630      2.140524
  C      -3.311913     -4.291114      0.865109
  C      -3.045745     -5.769339      1.112747
  N      -3.834035     -6.235642      2.290204
  C      -5.257246     -6.512881      1.918538
  C      -6.154715     -6.324495      3.131827
  N      -5.770317     -5.086488      3.829963
  Mo     -3.833944     -4.656743      3.713924
  N      -2.584868     -5.857759      4.700621
  C      -2.073124     -6.945153      3.869218
  C      -3.190496     -7.416355      2.943244
  H      -1.733845     -7.815508      4.458438
  H      -1.193813     -6.623033      3.275064
  H      -3.961939     -7.912765      3.548022
  H      -2.837311     -8.121724      2.168727
  H      -7.197508     -6.307974      2.764217
  H      -6.085748     -7.207633      3.799865
  H      -5.533465     -5.773729      1.154303
  H      -5.348740     -7.523605      1.480359
  H      -2.564462     -3.942211      0.130299
  H      -4.300443     -4.155619      0.377316
  H      -1.985249     -5.900339      1.366686
  H      -3.278540     -6.389998      0.227302
  C      -3.740882     -1.339160      1.199521
  C      -2.795087     -2.175287      2.080657
  C      -2.830305     -1.625594      3.509929
  C      -1.356756     -2.053778      1.501803
  C      -0.295236     -2.896748      2.210499
  C       0.920590     -3.250336      1.345355
  C       0.605114     -4.279458      0.254122
  C       1.783871     -4.440809     -0.726883
  C       3.147414     -4.236419     -0.034246
  C       3.073689     -4.668874      1.431032
  C       2.079129     -3.788171      2.214633
  C      -6.314031     -3.263398      5.363659
  C      -6.891512     -4.387277      4.499749
  C      -7.676778     -5.344198      5.414074
  C      -7.863913     -3.783025      3.448415
  C      -7.227556     -2.718176      2.551881
  C      -7.920963     -2.484704      1.201645
  C      -9.413853     -2.158887      1.323465
  C      -9.994649     -1.683258     -0.023644
  C      -9.323331     -2.381135     -1.227316
  C      -8.821596     -3.772240     -0.836019
  C      -7.712276     -3.668449      0.226992
  C      -3.011139     -4.716032      6.781859
  C      -2.277921     -5.898883      6.141080
  C      -2.810822     -7.194676      6.784833
  C      -0.753276     -5.805918      6.407645
  C      -0.126418     -4.445134      6.112559
  C       1.406892     -4.422898      6.116144
  C       2.019323     -4.961109      7.417268
  C       3.550360     -4.904036      7.399913
  C       4.062933     -3.491564      7.106883
  C       3.457688     -2.944688      5.811150
  C       1.929474     -3.005511      5.847411
  H      -4.766818     -1.376534      1.592580
  H      -3.754564     -1.715551      0.166011
  H      -3.418673     -0.287069      1.167035
  H      -2.489572     -0.579817      3.537594
  H      -2.187771     -2.220277      4.177950
  H      -3.860004     -1.651935      3.903054
  H      -1.399324     -2.329353      0.435595
  H      -1.068312     -0.989292      1.516741
  H      -0.763216     -3.833125      2.563160
  H       0.050735     -2.371346      3.115946
  H       1.263619     -2.326216      0.842297
  H      -0.305242     -4.008918     -0.301764
  H       0.385674     -5.243276      0.747612
  H       1.743025     -5.443119     -1.182570
  H       1.679371     -3.720500     -1.553845
  H       3.435910     -3.172760     -0.076861
  H       3.933725     -4.790049     -0.569501
  H       2.755457     -5.724354      1.474077
  H       4.067213     -4.631001      1.903523
  H       1.654658     -4.369984      3.049579
  H       2.608798     -2.937404      2.671978
  H      -5.737413     -3.673814      6.203771
  H      -5.647931     -2.612870      4.776225
  H      -7.122434     -2.639377      5.774444
  H      -8.459707     -4.801705      5.965668
  H      -6.999392     -5.810882      6.145255
  H      -8.167955     -6.143705      4.840842
  H      -8.737493     -3.366178      3.976797
  H      -8.257553     -4.609988      2.834734
  H      -7.185878     -1.759278      3.095338
  H      -6.180688     -3.011532      2.361653
  H      -7.437446     -1.597319      0.752529
  H      -9.574332     -1.391330      2.097596
  H      -9.951353     -3.057592      1.668764
  H      -9.870135     -0.592724     -0.117464
  H     -11.079712     -1.872991     -0.039775
  H     -10.024638     -2.438603     -2.073566
  H      -8.465571     -1.783064     -1.578655
  H      -9.667624     -4.358447     -0.438848
  H      -8.454364     -4.320754     -1.717014
  H      -6.732454     -3.549775     -0.265085
  H      -7.658873     -4.612946      0.792100
  H      -2.700776     -4.569481      7.827036
  H      -2.798872     -3.782066      6.232720
  H      -4.096057     -4.892890      6.769416
  H      -2.272916     -8.083857      6.424135
  H      -2.690588     -7.162499      7.878313
  H      -3.879527     -7.316700      6.554099
  H      -0.575094     -6.079773      7.460570
  H      -0.252620     -6.582863      5.802924
  H      -0.481863     -3.707819      6.853637
  H      -0.485464     -4.091586      5.130339
  H       1.758815     -5.074732      5.291241
  H       1.637263     -4.357958      8.262661
  H       1.687507     -5.995218      7.596740
  H       3.954720     -5.268035      8.357984
  H       3.925209     -5.591434      6.620295
  H       5.163235     -3.486404      7.051612
  H       3.785365     -2.825293      7.943389
  H       3.795441     -1.910582      5.635983
  H       3.823497     -3.543327      4.957517
  H       1.507000     -2.623747      4.904960
  H       1.558305     -2.339820      6.648822
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655492-4GO1/orca E -5837.661304448454
  N      -3.218067     -3.577176      2.137911
  C      -3.308553     -4.283577      0.861941
  C      -3.044717     -5.762486      1.108845
  N      -3.834214     -6.228942      2.285263
  C      -5.258001     -6.502687      1.913007
  C      -6.154562     -6.315736      3.127134
  N      -5.768282     -5.079314      3.827103
  Mo     -3.831460     -4.651775      3.710770
  N      -2.585344     -5.857037      4.696310
  C      -2.075797     -6.945037      3.864452
  C      -3.193422     -7.411966      2.936677
  H      -1.740673     -7.817480      4.452978
  H      -1.194208     -6.625721      3.271843
  H      -3.966344     -7.908030      3.539898
  H      -2.841003     -8.116692      2.161269
  H      -7.197545     -6.297405      2.760101
  H      -6.086148     -7.200069      3.793589
  H      -5.533333     -5.760773      1.151052
  H      -5.351635     -7.511966      1.471905
  H      -2.559012     -3.935202      0.128936
  H      -4.295852     -4.146126      0.372210
  H      -1.984522     -5.894999      1.363352
  H      -3.277552     -6.382099      0.222645
  C      -3.736136     -1.331388      1.199180
  C      -2.791609     -2.169424      2.079830
  C      -2.826591     -1.621175      3.509839
  C      -1.352842     -2.048484      1.501799
  C      -0.291724     -2.889992      2.212945
  C       0.924494     -3.247145      1.349597
  C       0.609406     -4.279102      0.260980
  C       1.789098     -4.444082     -0.718386
  C       3.152059     -4.238368     -0.024981
  C       3.076669     -4.666818      1.441398
  C       2.081812     -3.783348      2.221593
  C      -6.310159     -3.255086      5.360101
  C      -6.888513     -4.380276      4.498507
  C      -7.671209     -5.336728      5.415611
  C      -7.863986     -3.778524      3.448609
  C      -7.230090     -2.718254      2.544943
  C      -7.928962     -2.491064      1.196507
  C      -9.420504     -2.160941      1.323227
  C     -10.006439     -1.692474     -0.024164
  C      -9.343061     -2.400277     -1.226469
  C      -8.842873     -3.789953     -0.828083
  C      -7.727743     -3.681576      0.228333
  C      -3.008242     -4.716156      6.778770
  C      -2.276851     -5.899279      6.136367
  C      -2.810215     -7.195039      6.780002
  C      -0.751841     -5.808257      6.401709
  C      -0.123144     -4.447812      6.109299
  C       1.410234     -4.427136      6.115254
  C       2.020342     -4.968677      7.416098
  C       3.551503     -4.912868      7.401152
  C       4.065694     -3.500182      7.111812
  C       3.462756     -2.950097      5.816339
  C       1.934449     -3.009581      5.850528
  H      -4.762201     -1.367951      1.591869
  H      -3.749804     -1.707107      0.165363
  H      -3.412661     -0.279655      1.167532
  H      -2.488982     -0.574404      3.538066
  H      -2.181246     -2.214579      4.176316
  H      -3.855760     -1.650967      3.904362
  H      -1.393827     -2.324709      0.435686
  H      -1.064877     -0.983839      1.516528
  H      -0.760244     -3.824819      2.569013
  H       0.054567     -2.361614      3.116514
  H       1.268755     -2.324642      0.844338
  H      -0.300197     -4.009529     -0.296593
  H       0.388918     -5.241388      0.757038
  H       1.748152     -5.447808     -1.170984
  H       1.685841     -3.726275     -1.547700
  H       3.441019     -3.174933     -0.070158
  H       3.938675     -4.793800     -0.557954
  H       2.757843     -5.722022      1.486985
  H       4.069782     -4.628115      1.914725
  H       1.656108     -4.362587      3.057828
  H       2.611603     -2.931690      2.677057
  H      -5.729699     -3.664219      6.198277
  H      -5.647824     -2.602964      4.770267
  H      -7.118724     -2.633154      5.773812
  H      -8.453486     -4.794155      5.968100
  H      -6.991977     -5.801982      6.146052
  H      -8.162963     -6.137400      4.844477
  H      -8.735003     -3.358660      3.978887
  H      -8.261172     -4.607229      2.839491
  H      -7.185242     -1.756807      3.083610
  H      -6.184417     -3.014036      2.351823
  H      -7.445444     -1.607512      0.739853
  H      -9.575533     -1.388020      2.093149
  H      -9.958503     -3.056167      1.676747
  H      -9.879131     -0.602934     -0.125730
  H     -11.092136     -1.879097     -0.033784
  H     -10.048904     -2.461805     -2.068675
  H      -8.485584     -1.806828     -1.586312
  H      -9.688349     -4.371009     -0.422205
  H      -8.481790     -4.345712     -1.707093
  H      -6.750292     -3.568139     -0.269694
  H      -7.673273     -4.622541      0.799335
  H      -2.697596     -4.571441      7.824150
  H      -2.794600     -3.781753      6.230969
  H      -4.093433     -4.891833      6.765955
  H      -2.271177     -8.084286      6.421214
  H      -2.691966     -7.161406      7.873665
  H      -3.878473     -7.317606      6.547375
  H      -0.573061     -6.084603      7.453923
  H      -0.252629     -6.584549      5.794916
  H      -0.478959     -3.711081      6.850808
  H      -0.480488     -4.092723      5.127026
  H       1.762889     -5.077340      5.289367
  H       1.637564     -4.367016      8.262266
  H       1.687485     -6.002939      7.592799
  H       3.954175     -5.279166      8.359072
  H       3.926926     -5.598937      6.620618
  H       5.166101     -3.495766      7.058174
  H       3.787320     -2.835423      7.949271
  H       3.801722     -1.915909      5.643851
  H       3.829152     -3.547302      4.961898
  H       1.513566     -2.625243      4.908427
  H       1.562935     -2.345422      6.653075
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655492-4GO1/orca E -5837.661309259686
  N      -3.218448     -3.576231      2.139094
  C      -3.305936     -4.283181      0.863391
  C      -3.042986     -5.762119      1.111751
  N      -3.834551     -6.228004      2.286816
  C      -5.258185     -6.499790      1.912430
  C      -6.155486     -6.313576      3.125952
  N      -5.769021     -5.077800      3.827071
  Mo     -3.832044     -4.650896      3.711935
  N      -2.588806     -5.857888      4.699106
  C      -2.079943     -6.947704      3.869255
  C      -3.196336     -7.412120      2.938770
  H      -1.749832     -7.821233      4.458946
  H      -1.195245     -6.632130      3.279084
  H      -3.971168     -7.907705      3.539935
  H      -2.843251     -8.116746      2.163603
  H      -7.198176     -6.294480      2.758204
  H      -6.087974     -7.198383      3.791836
  H      -5.531961     -5.756167      1.151586
  H      -5.352462     -7.508164      1.469399
  H      -2.554172     -3.935542      0.132424
  H      -4.291756     -4.145549      0.370761
  H      -1.983309     -5.894769      1.368358
  H      -3.274293     -6.382107      0.225388
  C      -3.737164     -1.329422      1.203584
  C      -2.792012     -2.168577      2.082514
  C      -2.826747     -1.622808      3.513488
  C      -1.353335     -2.045675      1.504560
  C      -0.291746     -2.889022      2.213004
  C       0.924373     -3.243967      1.348612
  C       0.609730     -4.272818      0.256986
  C       1.789690     -4.434850     -0.722576
  C       3.152398     -4.230441     -0.028384
  C       3.076928     -4.663270      1.436685
  C       2.081595     -3.782477      2.219287
  C      -6.312080     -3.253739      5.359962
  C      -6.889622     -4.379150      4.498293
  C      -7.672349     -5.335790      5.415284
  C      -7.864822     -3.777725      3.448133
  C      -7.230139     -2.719358      2.542689
  C      -7.928693     -2.494149      1.193743
  C      -9.419802     -2.161862      1.319790
  C     -10.005058     -1.695392     -0.028566
  C      -9.343151     -2.407088     -1.229378
  C      -8.844762     -3.796432     -0.827656
  C      -7.728986     -3.686855      0.227866
  C      -3.006781     -4.711203      6.779232
  C      -2.278213     -5.896999      6.138930
  C      -2.812898     -7.190067      6.786993
  C      -0.752605     -5.807978      6.402267
  C      -0.121290     -4.449347      6.107476
  C       1.412092     -4.431331      6.114954
  C       2.020213     -4.970999      7.417475
  C       3.551474     -4.917779      7.403677
  C       4.068410     -3.506688      7.111350
  C       3.467361     -2.958551      5.814174
  C       1.938946     -3.015227      5.847530
  H      -4.762922     -1.366502      1.596990
  H      -3.751540     -1.704236      0.169431
  H      -3.413742     -0.277677      1.172682
  H      -2.494572     -0.574348      3.542671
  H      -2.177017     -2.213817      4.177683
  H      -3.855005     -1.658467      3.910053
  H      -1.393870     -2.317836      0.437490
  H      -1.065980     -0.980910      1.523260
  H      -0.760054     -3.824709      2.567165
  H       0.055151     -2.362736      3.117541
  H       1.268708     -2.319954      0.846168
  H      -0.299763     -4.001936     -0.300038
  H       0.389389     -5.236592      0.750251
  H       1.749218     -5.437475     -1.177630
  H       1.686334     -3.715056     -1.550138
  H       3.440775     -3.166722     -0.070332
  H       3.939397     -4.783849     -0.562872
  H       2.758535     -5.718727      1.479093
  H       4.069932     -4.625532      1.910295
  H       1.655884     -4.364325      3.053630
  H       2.611063     -2.932060      2.677403
  H      -5.729456     -3.662523      6.196790
  H      -5.652359     -2.599331      4.769884
  H      -7.121569     -2.634365      5.775737
  H      -8.455242     -4.793545      5.967201
  H      -6.993340     -5.800574      6.146248
  H      -8.163383     -6.136876      4.844151
  H      -8.735165     -3.356364      3.978334
  H      -8.263247     -4.606669      2.840209
  H      -7.184848     -1.757007      3.079653
  H      -6.184600     -3.016215      2.350211
  H      -7.444127     -1.612080      0.735342
  H      -9.573832     -1.387089      2.088031
  H      -9.959002     -3.055610      1.675180
  H      -9.875683     -0.606328     -0.132545
  H     -11.091093     -1.879987     -0.037635
  H     -10.049416     -2.469724     -2.071133
  H      -8.484986     -1.815726     -1.590982
  H      -9.690873     -4.375115     -0.419735
  H      -8.485007     -4.355098     -1.705353
  H      -6.751751     -3.575230     -0.271014
  H      -7.674921     -4.626640      0.800766
  H      -2.695311     -4.565059      7.824180
  H      -2.791399     -3.778444      6.229448
  H      -4.092307     -4.884878      6.767160
  H      -2.273446     -8.080894      6.433012
  H      -2.696418     -7.151467      7.880653
  H      -3.880816     -7.313233      6.553145
  H      -0.572948     -6.083275      7.454636
  H      -0.255631     -6.586055      5.795979
  H      -0.476615     -3.710315      6.846913
  H      -0.477068     -4.095814      5.124050
  H       1.764499     -5.083790      5.290802
  H       1.637798     -4.366767      8.261953
  H       1.685571     -6.004322      7.596246
  H       3.952699     -5.282447      8.362803
  H       3.926381     -5.606358      6.625114
  H       5.168849     -3.504303      7.058548
  H       3.790527     -2.839442      7.946990
  H       3.808346     -1.925399      5.639502
  H       3.833165     -3.558415      4.961383
  H       1.519358     -2.632111      4.904305
  H       1.568131     -2.348738      6.648451
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655492-4GO1/orca E -5837.661312426734
  N      -3.218413     -3.576164      2.140352
  C      -3.303593     -4.283732      0.864992
  C      -3.041075     -5.762609      1.114622
  N      -3.834258     -6.228113      2.288689
  C      -5.257671     -6.498975      1.912455
  C      -6.155737     -6.313173      3.125309
  N      -5.769690     -5.077592      3.827141
  Mo     -3.832565     -4.650703      3.713047
  N      -2.592010     -5.858939      4.702171
  C      -2.082885     -6.950042      3.874328
  C      -3.197638     -7.412923      2.941081
  H      -1.756935     -7.824285      4.465358
  H      -1.195449     -6.637260      3.286724
  H      -3.973972     -7.908690      3.540144
  H      -2.843347     -8.117052      2.166038
  H      -7.198196     -6.293853      2.756958
  H      -6.088773     -7.198146      3.791033
  H      -5.530218     -5.754413      1.152115
  H      -5.351970     -7.506865      1.468330
  H      -2.550368     -3.936491      0.135403
  H      -4.288449     -4.146286      0.370402
  H      -1.981788     -5.895377      1.372855
  H      -3.271301     -6.382909      0.228173
  C      -3.737438     -1.328531      1.208126
  C      -2.791543     -2.168797      2.085240
  C      -2.825339     -1.625148      3.517084
  C      -1.353298     -2.044725      1.506541
  C      -0.290889     -2.888643      2.213181
  C       0.924422     -3.242816      1.347402
  C       0.609080     -4.270610      0.255055
  C       1.788317     -4.431492     -0.725606
  C       3.151492     -4.227149     -0.032360
  C       3.077428     -4.661544      1.432320
  C       2.082466     -3.781855      2.216640
  C      -6.315285     -3.254334      5.360717
  C      -6.891104     -4.379600      4.497788
  C      -7.674433     -5.337058      5.413529
  C      -7.865591     -3.778177      3.447063
  C      -7.230800     -2.719261      2.542315
  C      -7.928212     -2.494561      1.192663
  C      -9.419524     -2.162664      1.317420
  C     -10.003601     -1.696171     -0.031425
  C      -9.340910     -2.408113     -1.231670
  C      -8.842530     -3.797245     -0.829215
  C      -7.727355     -3.687149      0.226847
  C      -3.006418     -4.708184      6.780945
  C      -2.279624     -5.895508      6.141748
  C      -2.814307     -7.187096      6.792836
  C      -0.753545     -5.807239      6.403206
  C      -0.121208     -4.449459      6.106921
  C       1.412150     -4.432651      6.113978
  C       2.020350     -4.971894      7.416608
  C       3.551634     -4.919476      7.402411
  C       4.069397     -3.508923      7.108899
  C       3.468247     -2.961267      5.811571
  C       1.939815     -3.017033      5.845516
  H      -4.762617     -1.365429      1.603005
  H      -3.753476     -1.703030      0.173858
  H      -3.413552     -0.276946      1.177172
  H      -2.498991     -0.574878      3.546740
  H      -2.170723     -2.213261      4.178889
  H      -3.852478     -1.666876      3.916206
  H      -1.394026     -2.314975      0.439020
  H      -1.066464     -0.979841      1.527018
  H      -0.758850     -3.824578      2.567211
  H       0.057108     -2.362991      3.117632
  H       1.268167     -2.318241      0.845575
  H      -0.300944     -3.999430     -0.300946
  H       0.389429     -5.234951      0.747519
  H       1.747856     -5.433838     -1.181257
  H       1.684042     -3.711190     -1.552602
  H       3.439329     -3.163253     -0.073375
  H       3.938303     -4.779594     -0.568102
  H       2.759416     -5.717141      1.473887
  H       4.070814     -4.623925      1.905121
  H       1.657550     -4.364635      3.050721
  H       2.612095     -2.931757      2.675138
  H      -5.731758     -3.663241      6.196824
  H      -5.657075     -2.597732      4.771505
  H      -7.126043     -2.637374      5.777653
  H      -8.458311     -4.795524      5.964724
  H      -6.996150     -5.801886      6.145139
  H      -8.164316     -6.138160      4.841447
  H      -8.736533     -3.357421      3.976765
  H      -8.263233     -4.607071      2.838561
  H      -7.187077     -1.756881      3.079353
  H      -6.184760     -3.015031      2.350949
  H      -7.443549     -1.612327      0.734673
  H      -9.574434     -1.387952      2.085532
  H      -9.958879     -3.056546      1.672229
  H      -9.873747     -0.607155     -0.135314
  H     -11.089682     -1.880421     -0.041359
  H     -10.046691     -2.471114     -2.073793
  H      -8.482632     -1.816706     -1.592908
  H      -9.688794     -4.375846     -0.421507
  H      -8.482267     -4.356200     -1.706507
  H      -6.750001     -3.575042     -0.271682
  H      -7.673055     -4.626860      0.799783
  H      -2.695370     -4.562283      7.826044
  H      -2.789047     -3.776233      6.230747
  H      -4.092230     -4.879996      6.768108
  H      -2.275156     -8.078766      6.440592
  H      -2.697303     -7.145863      7.886325
  H      -3.882357     -7.310517      6.559756
  H      -0.572921     -6.081793      7.455617
  H      -0.257879     -6.586250      5.797085
  H      -0.475745     -3.709538      6.845833
  H      -0.477004     -4.096337      5.123328
  H       1.763943     -5.085757      5.290094
  H       1.638473     -4.366944      8.260808
  H       1.685300     -6.004954      7.596062
  H       3.952792     -5.283617      8.361756
  H       3.926014     -5.608855      6.624305
  H       5.169808     -3.507233      7.055767
  H       3.792108     -2.840926      7.944139
  H       3.809779     -1.928431      5.636149
  H       3.833371     -3.561874      4.959030
  H       1.520156     -2.634154      4.902210
  H       1.569733     -2.349868      6.646213
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655492-4GO1/orca E -5837.661315000905
  N      -3.218393     -3.576984      2.141295
  C      -3.302022     -4.285349      0.866412
  C      -3.039437     -5.764043      1.117328
  N      -3.833968     -6.229243      2.290677
  C      -5.257036     -6.500216      1.912812
  C      -6.155971     -6.314498      3.124874
  N      -5.770895     -5.078698      3.827007
  Mo     -3.833638     -4.651034      3.713691
  N      -2.595545     -5.859628      4.705365
  C      -2.085486     -6.951992      3.879863
  C      -3.198131     -7.414255      2.943711
  H      -1.763413     -7.826454      4.472783
  H      -1.195327     -6.641674      3.295098
  H      -3.975652     -7.910716      3.540633
  H      -2.842031     -8.117669      2.168895
  H      -7.198217     -6.295439      2.755995
  H      -6.089254     -7.199384      3.790786
  H      -5.528649     -5.755486      1.152321
  H      -5.350725     -7.508079      1.468504
  H      -2.548158     -3.938327      0.137448
  H      -4.286460     -4.148561      0.370795
  H      -1.980464     -5.896781      1.376919
  H      -3.268806     -6.384741      0.230930
  C      -3.737775     -1.328470      1.212618
  C      -2.791051     -2.169937      2.087797
  C      -2.823912     -1.628880      3.520641
  C      -1.353281     -2.044786      1.508414
  C      -0.290513     -2.889971      2.213087
  C       0.924301     -3.242881      1.346165
  C       0.608413     -4.268566      0.252031
  C       1.787385     -4.427938     -0.729235
  C       3.150754     -4.224919     -0.036010
  C       3.077090     -4.662044      1.427890
  C       2.082526     -3.783597      2.214093
  C      -6.319338     -3.257398      5.362420
  C      -6.893265     -4.381922      4.497328
  C      -7.677435     -5.340741      5.411060
  C      -7.866665     -3.779751      3.446087
  C      -7.231293     -2.719526      2.543366
  C      -7.926816     -2.494024      1.192867
  C      -9.418459     -2.162872      1.315887
  C     -10.000684     -1.694884     -0.033226
  C      -9.336440     -2.405660     -1.233332
  C      -8.838037     -3.794950     -0.831450
  C      -7.724108     -3.685396      0.225994
  C      -3.006470     -4.703826      6.782171
  C      -2.281204     -5.892885      6.144702
  C      -2.815809     -7.182709      6.799417
  C      -0.754653     -5.805022      6.404351
  C      -0.121596     -4.448044      6.105868
  C       1.411755     -4.432270      6.111990
  C       2.020233     -4.971551      7.414472
  C       3.551518     -4.919617      7.399903
  C       4.069782     -3.509349      7.105992
  C       3.468510     -2.961693      5.808728
  C       1.940051     -3.016980      5.842997
  H      -4.762218     -1.364708      1.609437
  H      -3.756113     -1.702972      0.178386
  H      -3.413054     -0.277167      1.181145
  H      -2.504771     -0.576410      3.550968
  H      -2.163547     -2.213350      4.179750
  H      -3.849789     -1.678012      3.922576
  H      -1.394484     -2.313160      0.440443
  H      -1.066504     -0.979937      1.530663
  H      -0.758495     -3.826387      2.565882
  H       0.058122     -2.365852      3.118154
  H       1.267921     -2.317440      0.845848
  H      -0.301708     -3.996148     -0.303213
  H       0.388722     -5.233812      0.742672
  H       1.746732     -5.429562     -1.186441
  H       1.682995     -3.706301     -1.555043
  H       3.438628     -3.160959     -0.075050
  H       3.937389     -4.776356     -0.573038
  H       2.758865     -5.717642      1.467577
  H       4.070623     -4.625458      1.900443
  H       1.657649     -4.367747      3.047219
  H       2.612432     -2.934392      2.673906
  H      -5.735566     -3.667126      6.197952
  H      -5.661830     -2.598743      4.774799
  H      -7.131276     -2.642621      5.780270
  H      -8.462374     -4.800204      5.961686
  H      -7.000050     -5.806097      6.143157
  H      -8.166033     -6.141455      4.837363
  H      -8.738563     -3.360116      3.975087
  H      -8.262987     -4.608213      2.836128
  H      -7.189485     -1.757583      3.081359
  H      -6.184607     -3.013889      2.353430
  H      -7.441905     -1.611101      0.736453
  H      -9.574780     -1.389172      2.084716
  H      -9.958013     -3.057399      1.668753
  H      -9.870431     -0.605789     -0.135722
  H     -11.086779     -1.878915     -0.044816
  H     -10.041264     -2.468234     -2.076275
  H      -8.477953     -1.813676     -1.593117
  H      -9.684580     -4.374174     -0.425229
  H      -8.476549     -4.353020     -1.708801
  H      -6.746333     -3.572251     -0.271470
  H      -7.669908     -4.625677      0.797982
  H      -2.696149     -4.557875      7.827460
  H      -2.787136     -3.772912      6.231167
  H      -4.092605     -4.873628      6.768386
  H      -2.278261     -8.075525      6.447631
  H      -2.696380     -7.139505      7.892555
  H      -3.884473     -7.305623      6.568908
  H      -0.573266     -6.078054      7.457020
  H      -0.259988     -6.585253      5.799039
  H      -0.475069     -3.707216      6.844373
  H      -0.477776     -4.095392      5.122206
  H       1.762788     -5.085765      5.288085
  H       1.638733     -4.366405      8.258694
  H       1.684984     -6.004510      7.594107
  H       3.952618     -5.283631      8.359314
  H       3.925542     -5.609325      6.621926
  H       5.170166     -3.508110      7.052589
  H       3.792902     -2.841114      7.941173
  H       3.810274     -1.928966      5.633130
  H       3.833305     -3.562476      4.956190
  H       1.520396     -2.634116      4.899699
  H       1.570434     -2.349464      6.643612
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655492-4GO1/orca E -5837.661316540282
  N      -3.217277     -3.577579      2.143404
  C      -3.300360     -4.286072      0.868634
  C      -3.037881     -5.764733      1.119953
  N      -3.833642     -6.229933      2.292575
  C      -5.256314     -6.501158      1.913375
  C      -6.156253     -6.315395      3.124628
  N      -5.772003     -5.079517      3.827102
  Mo     -3.834481     -4.651358      3.714997
  N      -2.598202     -5.860070      4.708547
  C      -2.087367     -6.953112      3.884374
  C      -3.198387     -7.415049      2.946127
  H      -1.767618     -7.827534      4.478677
  H      -1.195428     -6.644078      3.301672
  H      -3.976716     -7.912079      3.541521
  H      -2.840820     -8.117956      2.171565
  H      -7.198227     -6.296370      2.755026
  H      -6.090021     -7.200305      3.790608
  H      -5.527167     -5.756591      1.152456
  H      -5.349399     -7.509180      1.469309
  H      -2.546348     -3.939053      0.139807
  H      -4.284726     -4.149556      0.372798
  H      -1.979169     -5.897617      1.380575
  H      -3.266577     -6.385447      0.233402
  C      -3.737843     -1.328493      1.217634
  C      -2.790012     -2.170582      2.091061
  C      -2.821760     -1.631539      3.524662
  C      -1.352906     -2.044549      1.510351
  C      -0.289198     -2.890007      2.213288
  C       0.924688     -3.242157      1.344744
  C       0.607545     -4.266986      0.250157
  C       1.785498     -4.425759     -0.732444
  C       3.149614     -4.223364     -0.040506
  C       3.077464     -4.661563      1.423156
  C       2.083871     -3.783523      2.211019
  C      -6.322828     -3.259484      5.363590
  C      -6.895195     -4.383604      4.496937
  C      -7.680127     -5.343264      5.409173
  C      -7.867618     -3.780920      3.444986
  C      -7.231378     -2.720040      2.543721
  C      -7.925273     -2.493796      1.192512
  C      -9.417130     -2.162991      1.314031
  C      -9.997846     -1.694027     -0.035383
  C      -9.332374     -2.404133     -1.235231
  C      -8.834091     -3.793542     -0.833619
  C      -7.721239     -3.684402      0.225035
  C      -3.007147     -4.701263      6.784181
  C      -2.282834     -5.891445      6.147785
  C      -2.817621     -7.180193      6.804509
  C      -0.756086     -5.803986      6.406406
  C      -0.122678     -4.447613      6.105829
  C       1.410722     -4.432425      6.110565
  C       2.020084     -4.971445      7.412773
  C       3.551357     -4.919654      7.397195
  C       4.069581     -3.509527      7.102640
  C       3.467599     -2.962171      5.805586
  C       1.939148     -3.017375      5.840688
  H      -4.761599     -1.364260      1.616275
  H      -3.758242     -1.703041      0.183471
  H      -3.412616     -0.277359      1.185581
  H      -2.508060     -0.577441      3.555582
  H      -2.156912     -2.213311      4.181514
  H      -3.846566     -1.686270      3.928914
  H      -1.395389     -2.312453      0.442286
  H      -1.066277     -0.979685      1.532781
  H      -0.756639     -3.826728      2.565983
  H       0.060271     -2.366466      3.118353
  H       1.267654     -2.316348      0.844668
  H      -0.303079     -3.993928     -0.303957
  H       0.388178     -5.232582      0.740213
  H       1.744292     -5.427053     -1.190321
  H       1.680343     -3.703516     -1.557621
  H       3.437556     -3.159403     -0.079038
  H       3.935633     -4.774458     -0.578788
  H       2.759085     -5.717130      1.462398
  H       4.071505     -4.625487      1.894673
  H       1.659796     -4.368147      3.044233
  H       2.614347     -2.934658      2.670798
  H      -5.739798     -3.669698      6.199401
  H      -5.664830     -2.600147      4.777311
  H      -7.135509     -2.645451      5.781056
  H      -8.465900     -4.803291      5.959143
  H      -7.003466     -5.808810      6.141814
  H      -8.167702     -6.143798      4.834368
  H      -8.740233     -3.361794      3.973191
  H      -8.262999     -4.609147      2.834079
  H      -7.190576     -1.758363      3.082302
  H      -6.184336     -3.013900      2.354988
  H      -7.439976     -1.610489      0.737246
  H      -9.574475     -1.389957      2.083319
  H      -9.956928     -3.057907      1.665529
  H      -9.867302     -0.604887     -0.137005
  H     -11.083955     -1.877880     -0.048252
  H     -10.036401     -2.466434     -2.078858
  H      -8.473657     -1.811839     -1.593958
  H      -9.680912     -4.373221     -0.428646
  H      -8.471540     -4.350969     -1.710943
  H      -6.743031     -3.570694     -0.271438
  H      -7.667377     -4.625099      0.796382
  H      -2.696696     -4.554724      7.829337
  H      -2.787406     -3.771089      6.232136
  H      -4.093426     -4.870142      6.770673
  H      -2.281815     -8.073852      6.452141
  H      -2.695910     -7.136627      7.897384
  H      -3.886872     -7.302194      6.576264
  H      -0.574356     -6.075573      7.459362
  H      -0.262047     -6.585263      5.801961
  H      -0.475118     -3.705959      6.843994
  H      -0.479489     -4.095576      5.122184
  H       1.760831     -5.086357      5.286611
  H       1.639143     -4.366126      8.257125
  H       1.684896     -6.004342      7.592840
  H       3.952954     -5.283466      8.356481
  H       3.924836     -5.609610      6.619183
  H       5.169931     -3.508445      7.048563
  H       3.793282     -2.841070      7.937833
  H       3.809236     -1.929477      5.629562
  H       3.831967     -3.563133      4.952984
  H       1.519057     -2.634843      4.897464
  H       1.570020     -2.349475      6.641211
119
Coordinates from ORCA-job /scratch/magstr/orcajob__5655492-4GO1/orca E -5837.661317046342
  N      -3.216082     -3.577974      2.143829
  C      -3.299515     -4.286676      0.869240
  C      -3.037052     -5.765297      1.120900
  N      -3.833453     -6.230351      2.293230
  C      -5.255855     -6.502051      1.913491
  C      -6.156317     -6.315999      3.124329
  N      -5.772613     -5.079901      3.826676
  Mo     -3.834907     -4.651182      3.714982
  N      -2.599752     -5.859576      4.709995
  C      -2.088381     -6.953128      3.886653
  C      -3.198349     -7.415283      2.947334
  H      -1.769707     -7.827210      4.482079
  H      -1.195455     -6.644723      3.305131
  H      -3.977024     -7.912729      3.541935
  H      -2.839705     -8.117988      2.173121
  H      -7.198172     -6.297144      2.754410
  H      -6.090200     -7.200821      3.790479
  H      -5.526515     -5.757989      1.152002
  H      -5.348533     -7.510403      1.470083
  H      -2.545881     -3.939804      0.139945
  H      -4.284142     -4.150426      0.373840
  H      -1.978445     -5.898189      1.381973
  H      -3.265428     -6.386162      0.234384
  C      -3.737637     -1.328522      1.219736
  C      -2.789048     -2.170923      2.092032
  C      -2.820067     -1.633348      3.526173
  C      -1.352319     -2.044408      1.510617
  C      -0.288380     -2.890300      2.212653
  C       0.925459     -3.241807      1.343734
  C       0.608003     -4.265335      0.247978
  C       1.786077     -4.423674     -0.734551
  C       3.150191     -4.222810     -0.042136
  C       3.077503     -4.662464      1.421067
  C       2.084317     -3.784593      2.209605
  C      -6.324721     -3.260950      5.364295
  C      -6.896185     -4.384836      4.496690
  C      -7.681127     -5.345248      5.408122
  C      -7.868482     -3.781826      3.444647
  C      -7.232118     -2.720243      2.544344
  C      -7.925346     -2.493427      1.192893
  C      -9.417442     -2.163437      1.313801
  C      -9.997699     -1.693949     -0.035614
  C      -9.331491     -2.403293     -1.235531
  C      -8.832574     -3.792605     -0.834362
  C      -7.720219     -3.683364      0.224839
  C      -3.007468     -4.698526      6.784622
  C      -2.283773     -5.889629      6.149164
  C      -2.819003     -7.177493      6.807239
  C      -0.756982     -5.802646      6.407354
  C      -0.122986     -4.446957      6.104791
  C       1.410495     -4.432429      6.109404
  C       2.019496     -4.971623      7.411750
  C       3.550787     -4.920205      7.396571
  C       4.069350     -3.510150      7.102339
  C       3.467954     -2.962671      5.805075
  C       1.939474     -3.017602      5.839549
  H      -4.760955     -1.363925      1.619543
  H      -3.759363     -1.703204      0.185657
  H      -3.412059     -0.277499      1.187189
  H      -2.511327     -0.577785      3.557545
  H      -2.151257     -2.212539      4.181154
  H      -3.843957     -1.693101      3.932338
  H      -1.395647     -2.312092      0.442505
  H      -1.065531     -0.979600      1.533112
  H      -0.755611     -3.827340      2.564761
  H       0.061047     -2.367422      3.118109
  H       1.268754     -2.315604      0.844627
  H      -0.302300     -3.991051     -0.306070
  H       0.387916     -5.231320      0.736912
  H       1.744394     -5.424417     -1.193592
  H       1.681521     -3.700424     -1.558929
  H       3.438788     -3.158984     -0.079526
  H       3.935980     -4.773828     -0.580839
  H       2.758433     -5.717868      1.459172
  H       4.071481     -4.627515      1.892804
  H       1.659784     -4.369740      3.042255
  H       2.615175     -2.936427      2.670248
  H      -5.742408     -3.671461      6.200482
  H      -5.666029     -2.601582      4.778812
  H      -7.137718     -2.646987      5.781216
  H      -8.467240     -4.805718      5.958046
  H      -7.004518     -5.810844      6.140782
  H      -8.168224     -6.145680      4.832768
  H      -8.741462     -3.363241      3.972680
  H      -8.263311     -4.609877      2.833119
  H      -7.191863     -1.758815      3.083438
  H      -6.184889     -3.013739      2.356092
  H      -7.440217     -1.609628      0.738402
  H      -9.575576     -1.390999      2.083535
  H      -9.956930     -3.058879      1.664450
  H      -9.867418     -0.604721     -0.136642
  H     -11.083757     -1.878088     -0.049026
  H     -10.035234     -2.465682     -2.079399
  H      -8.472989     -1.810427     -1.593842
  H      -9.679207     -4.373034     -0.430077
  H      -8.469269     -4.349332     -1.711827
  H      -6.741865     -3.568837     -0.271154
  H      -7.666087     -4.624410      0.795612
  H      -2.696857     -4.551230      7.829622
  H      -2.787762     -3.768900      6.231635
  H      -4.093817     -4.867000      6.771535
  H      -2.284897     -8.071940      6.454223
  H      -2.695400     -7.133976      7.899919
  H      -3.888759     -7.298438      6.580798
  H      -0.575392     -6.072705      7.460708
  H      -0.263306     -6.585064      5.804082
  H      -0.474904     -3.704238      6.842134
  H      -0.479697     -4.095910      5.120756
  H       1.760306     -5.086652      5.285535
  H       1.638441     -4.366331      8.256078
  H       1.684010     -6.004455      7.591656
  H       3.952037     -5.284230      8.355931
  H       3.924303     -5.610171      6.618584
  H       5.169728     -3.509289      7.048639
  H       3.792900     -2.841717      7.937499
  H       3.809752     -1.929995      5.629235
  H       3.832669     -3.563612      4.952596
  H       1.519870     -2.635097      4.896120
  H       1.570163     -2.349492      6.639820
