92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.852524847684
  N      -2.803650      1.032255      5.633869
  Mo     -3.949111      2.563545      4.625113
  N      -5.346031      2.759240      6.322002
  C      -5.044464      3.653011      7.415921
  C      -4.076353      2.974597      8.409719
  N      -2.790551      2.710763      7.811609
  C      -2.200798      1.404197      7.963465
  C      -1.751389      0.835314      6.594758
  C      -1.873026      3.823762      7.772907
  C      -1.455783      4.170681      6.321193
  N      -2.585069      4.036195      5.440093
  H      -0.851838      1.353595      6.249288
  H      -1.519669     -0.232036      6.703628
  H      -1.330656      1.426049      8.634807
  H      -2.944413      0.723713      8.383275
  H      -1.061665      5.194560      6.292426
  H      -0.674070      3.486596      5.977629
  H      -2.360841      4.700687      8.205876
  H      -0.965971      3.611947      8.353353
  H      -5.959566      3.930595      7.961153
  H      -4.587780      4.566001      7.021194
  H      -4.532478      2.032278      8.721170
  H      -3.987097      3.620337      9.296127
  C      -4.259795     -4.151200      7.696958
  C      -5.671384     -3.743874      7.263021
  C      -5.692153     -3.389314      5.804099
  C      -5.847570     -4.377685      4.837068
  C      -5.827595     -4.063876      3.489247
  C      -5.625715     -2.757716      3.084222
  C      -5.442089     -1.758381      4.036072
  C      -5.217885     -0.364292      3.586284
  O      -5.735176      0.063603      2.538182
  N      -4.405782      0.435148      4.310653
  C      -3.450300      0.029241      5.132928
  C      -5.499873     -2.079160      5.390635
  C      -0.606876      8.337296      0.419430
  C      -0.739390      8.372124      1.944799
  C      -2.180652      8.254808      2.347616
  C      -2.994298      9.381681      2.412973
  C      -4.338408      9.271171      2.723428
  C      -4.893817      8.030043      2.980522
  C      -4.088958      6.895919      2.945634
  C      -4.701145      5.558334      3.188417
  O      -5.671696      5.188206      2.508047
  N      -4.169782      4.749570      4.130046
  C      -3.116956      5.072993      4.888494
  C      -2.740348      7.013143      2.619395
  C     -10.747872     -3.408088      6.902167
  C      -9.289977     -3.472061      6.437297
  C      -9.054153     -2.503157      5.314869
  C      -9.408484     -2.837801      4.012133
  C      -9.275047     -1.924594      2.981521
  C      -8.786241     -0.656983      3.238727
  C      -8.398647     -0.315425      4.528463
  C      -7.878416      1.049884      4.792380
  O      -8.318345      2.044662      4.164994
  N      -6.885596      1.136817      5.662075
  C      -6.510740      2.197480      6.353033
  C      -8.536001     -1.239317      5.556983
  H      -3.919247     -5.006135      7.118923
  H      -3.562194     -3.331254      7.541567
  H      -4.255248     -4.417197      8.750546
  H      -6.353042     -4.573929      7.447974
  H      -5.997561     -2.885679      7.852701
  H      -5.997906     -5.400917      5.145772
  H      -5.966436     -4.836945      2.749645
  H      -5.599177     -2.488213      2.038641
  H      -3.165197     -1.019892      5.284000
  H      -5.434937     -1.282421      6.119924
  H       0.437712      8.423516      0.132659
  H      -1.000156      7.402031      0.026166
  H      -1.162132      9.157074     -0.029096
  H      -0.167691      7.547037      2.372857
  H      -0.330071      9.311503      2.318427
  H      -2.570096     10.352973      2.209090
  H      -4.960839     10.151653      2.761983
  H      -5.942930      7.923069      3.214685
  H      -2.746049      6.097481      5.015090
  H      -2.132463      6.119550      2.550215
  H     -11.418315     -3.654163      6.082826
  H     -10.989184     -2.406060      7.250127
  H     -10.913848     -4.110204      7.715005
  H      -9.066132     -4.483714      6.097545
  H      -8.634543     -3.229073      7.273206
  H      -9.799248     -3.822730      3.805178
  H      -9.556646     -2.194448      1.974684
  H      -8.680259      0.076698      2.450752
  H      -7.238551      2.554118      7.110515
  H      -8.245171     -0.949027      6.557170
  N      -2.694421      2.452234      2.907480
  N      -1.956923      2.386807      1.897866
  H      -1.202217      3.080703      1.937886
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.882835924573
  N      -2.756758      1.032110      5.691120
  Mo     -3.920279      2.550361      4.681223
  N      -5.305374      2.754801      6.372628
  C      -4.990370      3.651094      7.477756
  C      -4.024723      2.979549      8.479096
  N      -2.732703      2.712292      7.883156
  C      -2.135264      1.407724      8.027275
  C      -1.694873      0.850576      6.650033
  C      -1.813280      3.822703      7.825958
  C      -1.408663      4.149658      6.365926
  N      -2.546783      4.020088      5.487081
  H      -0.794975      1.375174      6.299553
  H      -1.455696     -0.220043      6.751064
  H      -1.254758      1.429117      8.697357
  H      -2.875634      0.719055      8.452142
  H      -1.010398      5.175176      6.319560
  H      -0.626508      3.458845      6.022478
  H      -2.296980      4.710130      8.255573
  H      -0.896744      3.615655      8.406748
  H      -5.908411      3.933777      8.019091
  H      -4.529857      4.567406      7.085822
  H      -4.480448      2.033687      8.796889
  H      -3.938960      3.632705      9.368896
  C      -4.159063     -4.163036      7.790618
  C      -5.579403     -3.734229      7.387809
  C      -5.648454     -3.395073      5.921353
  C      -5.861177     -4.390565      4.962749
  C      -5.894416     -4.080091      3.605151
  C      -5.689143     -2.771868      3.181897
  C      -5.444596     -1.768281      4.123526
  C      -5.221451     -0.371090      3.654555
  O      -5.768380      0.060233      2.630326
  N      -4.380970      0.429029      4.380361
  C      -3.409095      0.018283      5.196284
  C      -5.449842     -2.086025      5.487133
  C      -0.668351      8.266651      0.300645
  C      -0.782321      8.340103      1.831879
  C      -2.218569      8.226112      2.273694
  C      -3.042902      9.354311      2.334445
  C      -4.387446      9.240163      2.680381
  C      -4.932218      7.994697      2.976532
  C      -4.117066      6.859749      2.945956
  C      -4.719546      5.516906      3.222817
  O      -5.698771      5.132787      2.572148
  N      -4.155298      4.722181      4.181180
  C      -3.089849      5.060848      4.928090
  C      -2.769230      6.982103      2.587557
  C     -10.703009     -3.546653      6.700444
  C      -9.267092     -3.531214      6.152203
  C      -9.094949     -2.460395      5.104797
  C      -9.499421     -2.687808      3.785530
  C      -9.413266     -1.680990      2.827311
  C      -8.926174     -0.426563      3.176064
  C      -8.487845     -0.190152      4.480593
  C      -7.951881      1.158176      4.834300
  O      -8.425641      2.189495      4.297553
  N      -6.909370      1.175247      5.676311
  C      -6.496064      2.198319      6.403928
  C      -8.577943     -1.206840      5.434348
  H      -3.845699     -5.039400      7.212251
  H      -3.444114     -3.352854      7.601012
  H      -4.122990     -4.416890      8.856623
  H      -6.278851     -4.550723      7.608779
  H      -5.875465     -2.857808      7.979317
  H      -6.020074     -5.418891      5.286635
  H      -6.084082     -4.860541      2.870661
  H      -5.716930     -2.503800      2.128616
  H      -3.123913     -1.030986      5.353266
  H      -5.343225     -1.282713      6.214992
  H       0.379444      8.350784     -0.010481
  H      -1.065318      7.312861     -0.067234
  H      -1.238176      9.077353     -0.166888
  H      -0.194477      7.525247      2.274843
  H      -0.366578      9.294821      2.179778
  H      -2.625931     10.332982      2.098991
  H      -5.019465     10.125599      2.715341
  H      -5.983497      7.886158      3.235930
  H      -2.719784      6.088843      5.045000
  H      -2.150511      6.086075      2.522634
  H     -11.419803     -3.736257      5.893627
  H     -10.948689     -2.579056      7.153327
  H     -10.816892     -4.328072      7.461585
  H      -9.038682     -4.511316      5.711984
  H      -8.565972     -3.350949      6.977488
  H      -9.888479     -3.667269      3.506629
  H      -9.730979     -1.870987      1.803223
  H      -8.853591      0.376298      2.445617
  H      -7.206901      2.566581      7.172510
  H      -8.240998     -1.002017      6.450612
  N      -2.752419      2.447295      3.013592
  N      -2.057207      2.381629      2.014722
  H      -1.281652      3.073373      2.023521
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.902691497068
  N      -2.734542      1.042971      5.717456
  Mo     -3.901178      2.553569      4.698093
  N      -5.290332      2.760081      6.372318
  C      -4.983768      3.656682      7.489443
  C      -4.028610      2.990425      8.502244
  N      -2.726155      2.722156      7.921153
  C      -2.124920      1.418402      8.062951
  C      -1.676833      0.869971      6.684807
  C      -1.805074      3.830577      7.861826
  C      -1.393809      4.146297      6.402591
  N      -2.528353      4.019992      5.515052
  H      -0.773236      1.396884      6.341487
  H      -1.435584     -0.203891      6.779460
  H      -1.244978      1.436778      8.740780
  H      -2.867503      0.724744      8.482813
  H      -0.993800      5.173204      6.347214
  H      -0.607845      3.453739      6.065704
  H      -2.290247      4.723697      8.285473
  H      -0.888672      3.627535      8.451885
  H      -5.911339      3.937605      8.017580
  H      -4.521648      4.577399      7.105539
  H      -4.482807      2.040189      8.817922
  H      -3.955869      3.645677      9.396127
  C      -4.126449     -4.179914      7.764476
  C      -5.551945     -3.749426      7.374605
  C      -5.642264     -3.399579      5.908840
  C      -5.874187     -4.385394      4.938075
  C      -5.925730     -4.055571      3.579867
  C      -5.716658     -2.739322      3.167121
  C      -5.450971     -1.746853      4.119292
  C      -5.221626     -0.342958      3.653563
  O      -5.764681      0.101604      2.644101
  N      -4.360383      0.444772      4.399255
  C      -3.386789      0.022183      5.217616
  C      -5.442904     -2.083384      5.483058
  C      -0.651064      8.222877      0.272293
  C      -0.782611      8.319619      1.802993
  C      -2.221933      8.208006      2.245004
  C      -3.055164      9.335976      2.290481
  C      -4.405305      9.218165      2.637411
  C      -4.947002      7.969900      2.948434
  C      -4.123804      6.835307      2.932396
  C      -4.723025      5.488717      3.220585
  O      -5.695317      5.090307      2.581733
  N      -4.141170      4.708393      4.199521
  C      -3.076212      5.063593      4.946816
  C      -2.771620      6.962588      2.575717
  C     -10.665991     -3.582900      6.702240
  C      -9.243441     -3.538067      6.116486
  C      -9.099218     -2.453956      5.074580
  C      -9.526167     -2.668739      3.755536
  C      -9.464195     -1.643370      2.806092
  C      -8.980618     -0.384419      3.163859
  C      -8.518093     -0.160440      4.467038
  C      -7.980361      1.191606      4.831406
  O      -8.479050      2.220114      4.322057
  N      -6.910716      1.188818      5.662141
  C      -6.496625      2.201646      6.399387
  C      -8.583540     -1.195479      5.409334
  H      -3.813178     -5.056985      7.178319
  H      -3.409443     -3.365410      7.570535
  H      -4.074486     -4.440282      8.833083
  H      -6.253973     -4.567500      7.601617
  H      -5.843638     -2.873844      7.976181
  H      -6.035535     -5.421205      5.252975
  H      -6.132531     -4.829530      2.836682
  H      -5.760780     -2.457680      2.113804
  H      -3.104404     -1.027036      5.379958
  H      -5.322215     -1.289460      6.223591
  H       0.402708      8.305569     -0.035337
  H      -1.042625      7.259003     -0.087867
  H      -1.220361      9.026456     -0.218112
  H      -0.193047      7.512240      2.265816
  H      -0.369604      9.282524      2.143316
  H      -2.640754     10.318052      2.042968
  H      -5.043074     10.105211      2.660677
  H      -6.002291      7.860472      3.206650
  H      -2.709840      6.094360      5.060048
  H      -2.143801      6.067444      2.523105
  H     -11.405305     -3.774795      5.910097
  H     -10.918077     -2.621424      7.174789
  H     -10.754598     -4.376889      7.460769
  H      -9.008614     -4.513935      5.660651
  H      -8.522370     -3.358965      6.929237
  H      -9.913438     -3.652487      3.470086
  H      -9.799148     -1.825165      1.781477
  H      -8.927072      0.430513      2.440778
  H      -7.197088      2.580371      7.172522
  H      -8.227153     -1.002862      6.425527
  N      -2.818773      2.465847      3.132422
  N      -2.147639      2.399659      2.142798
  H      -1.354476      3.080160      2.112908
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.910194804530
  N      -2.707675      1.040617      5.763685
  Mo     -3.875714      2.540790      4.730820
  N      -5.276535      2.762636      6.395921
  C      -4.974383      3.655333      7.521376
  C      -4.027807      2.995394      8.542572
  N      -2.716800      2.728845      7.977323
  C      -2.113973      1.424522      8.115256
  C      -1.656290      0.879520      6.739654
  C      -1.798516      3.840564      7.904098
  C      -1.378575      4.140719      6.443980
  N      -2.506484      4.011781      5.548104
  H      -0.749903      1.406265      6.403110
  H      -1.411441     -0.194692      6.831815
  H      -1.237441      1.439139      8.799570
  H      -2.858618      0.728899      8.530122
  H      -0.976924      5.167057      6.374396
  H      -0.588709      3.446797      6.118804
  H      -2.287374      4.738197      8.315854
  H      -0.883651      3.650126      8.503031
  H      -5.908218      3.938188      8.038458
  H      -4.510844      4.578957      7.144556
  H      -4.477589      2.042387      8.858582
  H      -3.966632      3.652370      9.437210
  C      -4.069419     -4.205027      7.771853
  C      -5.495971     -3.756943      7.409350
  C      -5.617301     -3.400901      5.947442
  C      -5.892950     -4.375672      4.975673
  C      -5.981428     -4.032506      3.621789
  C      -5.763931     -2.715518      3.212854
  C      -5.450334     -1.735931      4.164539
  C      -5.215102     -0.331231      3.695916
  O      -5.764661      0.128741      2.703477
  N      -4.334965      0.443759      4.449221
  C      -3.360205      0.014695      5.265029
  C      -5.408482     -2.084693      5.524438
  C      -0.683129      8.143237      0.214606
  C      -0.814123      8.271837      1.742404
  C      -2.248889      8.157680      2.198684
  C      -3.092613      9.279202      2.231032
  C      -4.440022      9.155128      2.590739
  C      -4.969343      7.907212      2.925993
  C      -4.136085      6.778842      2.922737
  C      -4.725714      5.430493      3.230957
  O      -5.699446      5.011735      2.615874
  N      -4.122520      4.673748      4.225722
  C      -3.057755      5.049427      4.964172
  C      -2.786800      6.913374      2.556883
  C     -10.551628     -3.656840      6.593560
  C      -9.161636     -3.535827      5.945819
  C      -9.086904     -2.394567      4.958825
  C      -9.558872     -2.548004      3.645692
  C      -9.553308     -1.470229      2.751760
  C      -9.085273     -0.219988      3.160477
  C      -8.576662     -0.055701      4.456281
  C      -8.043668      1.286411      4.873866
  O      -8.576599      2.328614      4.445201
  N      -6.932463      1.241237      5.658015
  C      -6.498036      2.223200      6.420677
  C      -8.584649     -1.142973      5.340844
  H      -3.774654     -5.085734      7.179502
  H      -3.344978     -3.399096      7.563865
  H      -3.995246     -4.467796      8.839507
  H      -6.207406     -4.563675      7.652209
  H      -5.766331     -2.879350      8.019458
  H      -6.064738     -5.411584      5.287410
  H      -6.227704     -4.797157      2.879973
  H      -5.846901     -2.423080      2.164241
  H      -3.083426     -1.033916      5.438529
  H      -5.256899     -1.300386      6.270262
  H       0.369305      8.228384     -0.099948
  H      -1.066846      7.168292     -0.126308
  H      -1.260321      8.930571     -0.294926
  H      -0.214380      7.481288      2.222967
  H      -0.405816      9.244251      2.063771
  H      -2.688492     10.261347      1.964117
  H      -5.084422     10.038399      2.604225
  H      -6.023074      7.794429      3.191421
  H      -2.696419      6.083015      5.066133
  H      -2.148655      6.024121      2.515945
  H     -11.325217     -3.828264      5.828289
  H     -10.810423     -2.730739      7.131064
  H     -10.585103     -4.493298      7.311152
  H      -8.917713     -4.479641      5.428919
  H      -8.405695     -3.383007      6.733596
  H      -9.933345     -3.525172      3.320408
  H      -9.920525     -1.606695      1.730428
  H      -9.074977      0.633437      2.480297
  H      -7.182149      2.618420      7.200585
  H      -8.188023     -1.000621      6.351133
  N      -2.878159      2.457578      3.248171
  N      -2.223805      2.380536      2.237526
  H      -1.417031      3.036239      2.160774
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.913390928115
  N      -2.672786      1.041414      5.784060
  Mo     -3.829389      2.534969      4.732414
  N      -5.273581      2.762499      6.374316
  C      -4.992869      3.647520      7.509726
  C      -4.065919      2.989633      8.548107
  N      -2.739089      2.731167      8.018698
  C      -2.137540      1.425105      8.151379
  C      -1.644914      0.888757      6.784816
  C      -1.829917      3.851400      7.945924
  C      -1.378050      4.143954      6.493489
  N      -2.483394      4.012604      5.572102
  H      -0.733639      1.420206      6.472073
  H      -1.393366     -0.183433      6.878015
  H      -1.278765      1.431358      8.856702
  H      -2.890725      0.725870      8.542392
  H      -0.973193      5.168762      6.425066
  H      -0.580196      3.450206      6.190428
  H      -2.335089      4.747960      8.337885
  H      -0.927285      3.679009      8.567019
  H      -5.936907      3.928508      8.008720
  H      -4.526606      4.575867      7.147955
  H      -4.515654      2.033605      8.852961
  H      -4.029961      3.643122      9.445714
  C      -4.067630     -4.243848      7.726805
  C      -5.489343     -3.807371      7.338206
  C      -5.583355     -3.427457      5.881110
  C      -5.849493     -4.383649      4.890302
  C      -5.934598     -4.015104      3.544877
  C      -5.714712     -2.692446      3.162250
  C      -5.395210     -1.733335      4.131340
  C      -5.153552     -0.324259      3.682934
  O      -5.686902      0.148456      2.686580
  N      -4.283115      0.442781      4.453171
  C      -3.313859      0.014654      5.273384
  C      -5.366827     -2.105135      5.484119
  C      -0.698305      8.139827      0.198901
  C      -0.828941      8.289041      1.723496
  C      -2.258907      8.156791      2.186598
  C      -3.118234      9.264869      2.211848
  C      -4.461147      9.124338      2.575278
  C      -4.971379      7.872521      2.918878
  C      -4.122627      6.757147      2.922429
  C      -4.696275      5.403311      3.232394
  O      -5.673000      4.973158      2.628759
  N      -4.084351      4.657787      4.228503
  C      -3.026973      5.042730      4.970233
  C      -2.776466      6.908719      2.557460
  C     -10.571886     -3.584109      6.681264
  C      -9.191894     -3.492933      6.010956
  C      -9.115564     -2.372376      5.002503
  C      -9.599049     -2.546458      3.697700
  C      -9.595208     -1.486044      2.786102
  C      -9.124608     -0.230554      3.170238
  C      -8.598658     -0.047351      4.455179
  C      -8.056414      1.299181      4.845520
  O      -8.619888      2.338341      4.452014
  N      -6.922347      1.262892      5.593887
  C      -6.498627      2.239023      6.369343
  C      -8.597002     -1.120242      5.355126
  H      -3.747591     -5.110672      7.129109
  H      -3.349172     -3.427442      7.547599
  H      -4.014186     -4.521387      8.790618
  H      -6.198900     -4.622199      7.554358
  H      -5.784448     -2.944161      7.955977
  H      -6.028661     -5.422689      5.181870
  H      -6.184771     -4.763559      2.789778
  H      -5.809618     -2.377683      2.122017
  H      -3.040799     -1.033408      5.454368
  H      -5.225094     -1.335939      6.245948
  H       0.350598      8.239272     -0.118824
  H      -1.064661      7.154641     -0.127487
  H      -1.289916      8.907808     -0.321291
  H      -0.213435      7.519181      2.215897
  H      -0.435352      9.271197      2.030510
  H      -2.729418     10.249725      1.937705
  H      -5.116861      9.997769      2.584832
  H      -6.022709      7.746551      3.183732
  H      -2.672728      6.078496      5.071990
  H      -2.124664      6.030258      2.525059
  H     -11.359221     -3.759807      5.932625
  H     -10.811638     -2.646031      7.204636
  H     -10.604995     -4.405560      7.414113
  H      -8.965007     -4.448900      5.511441
  H      -8.421593     -3.338824      6.782445
  H      -9.980411     -3.526055      3.393045
  H      -9.970336     -1.639276      1.771293
  H      -9.120620      0.611019      2.476280
  H      -7.194387      2.639995      7.135985
  H      -8.183915     -0.965540      6.355685
  N      -2.826303      2.454530      3.242713
  N      -2.172051      2.373236      2.220277
  H      -1.352506      3.004023      2.151447
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.915750765318
  N      -2.659966      1.035143      5.837670
  Mo     -3.807021      2.524243      4.774470
  N      -5.271161      2.785825      6.413607
  C      -4.985903      3.663118      7.550668
  C      -4.065694      3.005105      8.591453
  N      -2.733978      2.742919      8.080850
  C      -2.142457      1.433018      8.205241
  C      -1.641414      0.889830      6.846411
  C      -1.828403      3.862727      7.984844
  C      -1.364064      4.135633      6.533291
  N      -2.460566      4.004193      5.604300
  H      -0.725365      1.413590      6.538406
  H      -1.390600     -0.181604      6.946686
  H      -1.290143      1.427892      8.916938
  H      -2.903757      0.740535      8.589938
  H      -0.949198      5.155382      6.454451
  H      -0.567425      3.435520      6.245738
  H      -2.337625      4.763300      8.358815
  H      -0.929856      3.706792      8.614626
  H      -5.928305      3.953484      8.047070
  H      -4.515397      4.591724      7.193390
  H      -4.515572      2.050564      8.898311
  H      -4.036010      3.659015      9.487704
  C      -4.058501     -4.269598      7.719494
  C      -5.487856     -3.851342      7.347880
  C      -5.598997     -3.441566      5.901427
  C      -5.877840     -4.376048      4.895955
  C      -5.975382     -3.981487      3.560938
  C      -5.751321     -2.654943      3.202633
  C      -5.418711     -1.716468      4.186555
  C      -5.165982     -0.305790      3.756248
  O      -5.693143      0.185848      2.763986
  N      -4.282493      0.442966      4.525584
  C      -3.311608      0.010958      5.337222
  C      -5.383548     -2.112886      5.529717
  C      -0.753869      8.060119      0.138872
  C      -0.870854      8.245280      1.658416
  C      -2.292021      8.105832      2.141428
  C      -3.161830      9.203711      2.153895
  C      -4.497192      9.057181      2.533800
  C      -4.990126      7.808624      2.904978
  C      -4.130307      6.703523      2.922211
  C      -4.690772      5.353096      3.261253
  O      -5.676101      4.902717      2.685275
  N      -4.059697      4.629212      4.258392
  C      -2.999347      5.024433      4.985127
  C      -2.790806      6.861169      2.543267
  C     -10.427788     -3.631701      6.571121
  C      -9.076383     -3.480488      5.860090
  C      -9.055966     -2.313519      4.905812
  C      -9.583484     -2.433739      3.613451
  C      -9.640292     -1.330228      2.759922
  C      -9.187099     -0.085406      3.190958
  C      -8.615585      0.045304      4.461327
  C      -8.103597      1.385086      4.908617
  O      -8.714452      2.425465      4.601594
  N      -6.923918      1.345839      5.577031
  C      -6.503196      2.294244      6.386027
  C      -8.550195     -1.070994      5.301303
  H      -3.725130     -5.116698      7.103683
  H      -3.356522     -3.438465      7.552862
  H      -3.993239     -4.566825      8.775475
  H      -6.182369     -4.679793      7.553989
  H      -5.795629     -3.008638      7.986049
  H      -6.055536     -5.418667      5.168276
  H      -6.234259     -4.713631      2.795153
  H      -5.853572     -2.320545      2.170531
  H      -3.053833     -1.038142      5.533354
  H      -5.232585     -1.362468      6.306803
  H       0.288575      8.166393     -0.191734
  H      -1.109304      7.064298     -0.160997
  H      -1.360684      8.805397     -0.393821
  H      -0.238380      7.500129      2.165290
  H      -0.485377      9.237641      1.938102
  H      -2.786831     10.185478      1.857206
  H      -5.160025      9.923306      2.534738
  H      -6.036644      7.677379      3.180704
  H      -2.643060      6.060814      5.070009
  H      -2.129219      5.991245      2.524399
  H     -11.237276     -3.789131      5.844415
  H     -10.668405     -2.725750      7.145407
  H     -10.419119     -4.485452      7.264014
  H      -8.844487     -4.407001      5.311950
  H      -8.282637     -3.349429      6.609850
  H      -9.953461     -3.404059      3.273712
  H     -10.049373     -1.441984      1.754466
  H      -9.235982      0.790418      2.543539
  H      -7.205083      2.702094      7.143098
  H      -8.100612     -0.959198      6.290310
  N      -2.825201      2.421808      3.260059
  N      -2.199367      2.314874      2.211553
  H      -1.365783      2.913770      2.126267
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.917702039295
  N      -2.631705      1.041143      5.851523
  Mo     -3.764126      2.527862      4.773895
  N      -5.266284      2.795989      6.392817
  C      -5.001467      3.669235      7.534707
  C      -4.098211      3.012066      8.588606
  N      -2.754128      2.751585      8.112450
  C      -2.167397      1.441191      8.230191
  C      -1.636633      0.900700      6.882666
  C      -1.854292      3.872545      8.019903
  C      -1.362773      4.143069      6.578959
  N      -2.439510      4.011517      5.629430
  H      -0.713506      1.423123      6.595272
  H      -1.384176     -0.169830      6.989073
  H      -1.330454      1.425732      8.960130
  H      -2.938660      0.749013      8.594579
  H      -0.944684      5.162328      6.507492
  H      -0.559019      3.444913      6.308149
  H      -2.376458      4.771218      8.379475
  H      -0.966165      3.728974      8.667612
  H      -5.951517      3.959096      8.016947
  H      -4.528494      4.602400      7.189509
  H      -4.549171      2.055741      8.888172
  H      -4.089344      3.664174      9.486622
  C      -4.069511     -4.305069      7.626394
  C      -5.494270     -3.901385      7.227174
  C      -5.576559     -3.456254      5.789420
  C      -5.835314     -4.366065      4.757097
  C      -5.915001     -3.938938      3.431472
  C      -5.689867     -2.604058      3.109738
  C      -5.372581     -1.689139      4.120999
  C      -5.109329     -0.272671      3.721768
  O      -5.613527      0.242564      2.729118
  N      -4.237851      0.456502      4.521623
  C      -3.279609      0.018582      5.341359
  C      -5.357349     -2.117441      5.454133
  C      -0.737915      8.062209      0.158818
  C      -0.879092      8.269811      1.671992
  C      -2.302370      8.107859      2.139802
  C      -3.193171      9.188275      2.128582
  C      -4.529893      9.020487      2.493038
  C      -5.003252      7.766974      2.870737
  C      -4.122128      6.679513      2.912211
  C      -4.662748      5.324654      3.259880
  O      -5.637698      4.848293      2.686874
  N      -4.023027      4.618810      4.263840
  C      -2.976266      5.026231      5.000163
  C      -2.781602      6.858431      2.549563
  C     -10.509373     -3.519660      6.716009
  C      -9.148637     -3.443711      6.013626
  C      -9.082050     -2.323120      5.009141
  C      -9.600512     -2.485693      3.718224
  C      -9.629184     -1.417069      2.821612
  C      -9.161841     -0.163628      3.208850
  C      -8.593808      0.006663      4.475840
  C      -8.080981      1.359392      4.882291
  O      -8.719735      2.385161      4.586164
  N      -6.874812      1.351611      5.506125
  C      -6.496185      2.306799      6.327587
  C      -8.548907     -1.077866      5.356963
  H      -3.704518     -5.131096      7.000290
  H      -3.377270     -3.459847      7.497948
  H      -4.026052     -4.626187      8.676086
  H      -6.181894     -4.743428      7.396946
  H      -5.833795     -3.080609      7.878098
  H      -6.013731     -5.415259      5.000960
  H      -6.160593     -4.652776      2.644630
  H      -5.780874     -2.244035      2.085385
  H      -3.032529     -1.031697      5.546182
  H      -5.220185     -1.388180      6.253820
  H       0.305850      8.186203     -0.160112
  H      -1.067635      7.054659     -0.130468
  H      -1.353480      8.784559     -0.394705
  H      -0.236169      7.549513      2.201416
  H      -0.517016      9.273764      1.941345
  H      -2.833363     10.173478      1.825511
  H      -5.208373      9.873986      2.476772
  H      -6.050642      7.618495      3.133362
  H      -2.627804      6.065439      5.084982
  H      -2.102083      6.002546      2.550419
  H     -11.317883     -3.684523      5.990094
  H     -10.727311     -2.581927      7.246317
  H     -10.534475     -4.340530      7.446695
  H      -8.938909     -4.401612      5.512744
  H      -8.357268     -3.307015      6.763850
  H      -9.988926     -3.460616      3.415315
  H     -10.033084     -1.561630      1.818459
  H      -9.199078      0.688106      2.529095
  H      -7.225566      2.716667      7.056194
  H      -8.104855     -0.937259      6.344547
  N      -2.782699      2.426640      3.270918
  N      -2.171433      2.309195      2.213390
  H      -1.322778      2.885664      2.132509
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.919422323615
  N      -2.600357      1.035277      5.868996
  Mo     -3.734146      2.515608      4.785383
  N      -5.250697      2.794621      6.397322
  C      -4.990209      3.660642      7.542476
  C      -4.092904      3.002284      8.599982
  N      -2.742522      2.749933      8.139356
  C      -2.153868      1.441490      8.251121
  C      -1.613011      0.902073      6.907836
  C      -1.852464      3.876893      8.039979
  C      -1.353243      4.145219      6.601217
  N      -2.422165      4.007915      5.644422
  H      -0.689862      1.427156      6.624464
  H      -1.354511     -0.166570      7.021271
  H      -1.321172      1.422649      8.986662
  H      -2.926723      0.747091      8.608750
  H      -0.935443      5.165056      6.532705
  H      -0.545500      3.448659      6.337477
  H      -2.385708      4.773047      8.390434
  H      -0.965859      3.748446      8.693833
  H      -5.941782      3.950796      8.022530
  H      -4.515781      4.596024      7.204182
  H      -4.541971      2.043196      8.894169
  H      -4.095368      3.651948      9.500277
  C      -4.068972     -4.312700      7.614555
  C      -5.494005     -3.909689      7.215743
  C      -5.575566     -3.457036      5.780470
  C      -5.853270     -4.358194      4.745309
  C      -5.931077     -3.924016      3.421053
  C      -5.686666     -2.590989      3.104468
  C      -5.352979     -1.685313      4.119638
  C      -5.071900     -0.271198      3.729142
  O      -5.564970      0.256762      2.737641
  N      -4.207500      0.447623      4.543948
  C      -3.251438      0.010452      5.365422
  C      -5.337693     -2.119882      5.450382
  C      -0.743677      8.036276      0.174650
  C      -0.908656      8.274123      1.680683
  C      -2.334921      8.094086      2.132912
  C      -3.244857      9.158246      2.094871
  C      -4.583573      8.971675      2.445044
  C      -5.039235      7.714725      2.834478
  C      -4.138684      6.644008      2.902372
  C      -4.657531      5.285530      3.264459
  O      -5.627296      4.787145      2.700827
  N      -4.004200      4.597337      4.271096
  C      -2.963304      5.016921      5.008113
  C      -2.796974      6.841755      2.553700
  C     -10.473997     -3.507478      6.706265
  C      -9.125596     -3.422851      5.981615
  C      -9.079479     -2.290999      4.988227
  C      -9.621192     -2.441146      3.705105
  C      -9.670832     -1.362279      2.820992
  C      -9.203329     -0.110420      3.214520
  C      -8.612265      0.047857      4.472704
  C      -8.099757      1.397869      4.888092
  O      -8.779299      2.417149      4.670654
  N      -6.861529      1.394826      5.452689
  C      -6.489156      2.332255      6.299531
  C      -8.544812     -1.046988      5.340295
  H      -3.701402     -5.134730      6.984432
  H      -3.377430     -3.465638      7.491740
  H      -4.026460     -4.639403      8.662761
  H      -6.180677     -4.753872      7.379811
  H      -5.836918     -3.093699      7.871418
  H      -6.045808     -5.405894      4.985645
  H      -6.190391     -4.630739      2.631958
  H      -5.776160     -2.224145      2.082231
  H      -3.010119     -1.039429      5.579892
  H      -5.186371     -1.397091      6.253682
  H       0.301695      8.174366     -0.133771
  H      -1.049718      7.015962     -0.096653
  H      -1.366247      8.733843     -0.402639
  H      -0.258422      7.578875      2.234493
  H      -0.569454      9.290609      1.933001
  H      -2.898641     10.145462      1.782030
  H      -5.276770      9.812828      2.408571
  H      -6.087110      7.550444      3.085936
  H      -2.621036      6.058884      5.086745
  H      -2.102205      5.998464      2.574630
  H     -11.295036     -3.665872      5.992872
  H     -10.683976     -2.575407      7.249871
  H     -10.485553     -4.336003      7.428919
  H      -8.922959     -4.375646      5.467576
  H      -8.320880     -3.293706      6.720054
  H     -10.010738     -3.414536      3.398142
  H     -10.091017     -1.497808      1.823130
  H      -9.259182      0.748635      2.545442
  H      -7.231254      2.751186      7.008710
  H      -8.080271     -0.917530      6.320117
  N      -2.756960      2.406554      3.281633
  N      -2.166181      2.279055      2.215608
  H      -1.291442      2.822611      2.140905
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.921050910344
  N      -2.564028      1.023787      5.891976
  Mo     -3.711032      2.499395      4.815373
  N      -5.213619      2.793667      6.437286
  C      -4.944879      3.653227      7.582764
  C      -4.042020      2.992474      8.634681
  N      -2.691533      2.745439      8.170411
  C      -2.101448      1.437635      8.272930
  C      -1.570847      0.896045      6.926062
  C      -1.809199      3.876660      8.053415
  C      -1.322751      4.141540      6.608361
  N      -2.397850      3.999120      5.658903
  H      -0.651125      1.422812      6.632267
  H      -1.307671     -0.171330      7.045970
  H      -1.262040      1.416054      9.002244
  H      -2.871627      0.742090      8.636057
  H      -0.904927      5.161545      6.538531
  H      -0.516576      3.443871      6.340150
  H      -2.345851      4.772187      8.402516
  H      -0.914575      3.760081      8.699983
  H      -5.892566      3.942906      8.071925
  H      -4.471313      4.590109      7.246246
  H      -4.488920      2.031885      8.928465
  H      -4.043608      3.640915      9.536962
  C      -4.105755     -4.296104      7.667570
  C      -5.531001     -3.916604      7.243032
  C      -5.593451     -3.465467      5.806114
  C      -5.861682     -4.366455      4.767411
  C      -5.920316     -3.931882      3.440515
  C      -5.666994     -2.598746      3.126900
  C      -5.344180     -1.693929      4.147519
  C      -5.053199     -0.279115      3.768097
  O      -5.528318      0.253029      2.770327
  N      -4.190476      0.431928      4.591674
  C      -3.226008     -0.004003      5.405584
  C      -5.346878     -2.129092      5.478696
  C      -0.806599      7.992101      0.152153
  C      -0.972830      8.267892      1.652573
  C      -2.396326      8.075763      2.111242
  C      -3.323155      9.125703      2.057566
  C      -4.659757      8.923924      2.413405
  C      -5.095539      7.665563      2.824522
  C      -4.177512      6.609718      2.908368
  C      -4.671689      5.248982      3.294062
  O      -5.645159      4.732585      2.752447
  N      -3.994569      4.576567      4.295771
  C      -2.949849      5.005208      5.023232
  C      -2.838744      6.822752      2.552820
  C     -10.463802     -3.509610      6.594238
  C      -9.112140     -3.406078      5.875632
  C      -9.064636     -2.243986      4.915792
  C      -9.605018     -2.356687      3.627228
  C      -9.656593     -1.250931      2.774707
  C      -9.192980     -0.009046      3.206678
  C      -8.604661      0.112692      4.471099
  C      -8.103699      1.451027      4.934808
  O      -8.811369      2.463698      4.786641
  N      -6.834794      1.447608      5.438934
  C      -6.462198      2.361393      6.314224
  C      -8.533677     -1.008540      5.306065
  H      -3.713792     -5.112188      7.043161
  H      -3.425134     -3.436841      7.557953
  H      -4.077411     -4.623093      8.717168
  H      -6.206577     -4.773196      7.392654
  H      -5.899621     -3.106764      7.893324
  H      -6.060768     -5.414257      5.006088
  H      -6.171292     -4.638378      2.647430
  H      -5.737616     -2.231144      2.102857
  H      -2.987891     -1.053276      5.626889
  H      -5.204123     -1.406610      6.284317
  H       0.236618      8.139248     -0.162728
  H      -1.096322      6.958839     -0.090058
  H      -1.442409      8.663903     -0.442364
  H      -0.310199      7.597335      2.222840
  H      -0.650463      9.296956      1.876847
  H      -2.992502     10.113563      1.727291
  H      -5.366609      9.754006      2.364283
  H      -6.140726      7.487920      3.080732
  H      -2.610905      6.049059      5.092745
  H      -2.131479      5.989597      2.582921
  H     -11.283337     -3.645409      5.873420
  H     -10.673237     -2.592761      7.164636
  H     -10.478557     -4.359797      7.292742
  H      -8.910692     -4.343881      5.332992
  H      -8.308781     -3.299837      6.621168
  H      -9.991811     -3.322321      3.290449
  H     -10.074453     -1.357615      1.771561
  H      -9.252527      0.869600      2.563327
  H      -7.213535      2.789502      7.006751
  H      -8.069282     -0.908257      6.290183
  N      -2.752853      2.375474      3.298081
  N      -2.198521      2.239801      2.217961
  H      -1.298191      2.748378      2.136650
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.922428881939
  N      -2.538193      1.010765      5.908790
  Mo     -3.696902      2.481413      4.837138
  N      -5.184766      2.789261      6.463903
  C      -4.915271      3.642090      7.612666
  C      -4.008276      2.979241      8.659896
  N      -2.657352      2.738262      8.192353
  C      -2.063395      1.432147      8.289076
  C      -1.540330      0.889438      6.939365
  C      -1.782803      3.873570      8.062226
  C      -1.307278      4.136759      6.612091
  N      -2.386643      3.989170      5.668096
  H      -0.624794      1.419413      6.637606
  H      -1.272182     -0.176205      7.064164
  H      -1.218435      1.410707      9.012640
  H      -2.829525      0.734462      8.657145
  H      -0.891608      5.157583      6.541515
  H      -0.501735      3.439386      6.340442
  H      -2.322759      4.767526      8.410750
  H      -0.881831      3.766618      8.702136
  H      -5.861862      3.926934      8.107189
  H      -4.443577      4.582316      7.281393
  H      -4.452367      2.016412      8.950568
  H      -4.010998      3.624941      9.564626
  C      -4.120350     -4.294977      7.707987
  C      -5.544187     -3.921346      7.270864
  C      -5.596804     -3.475268      5.831744
  C      -5.872633     -4.376735      4.795062
  C      -5.921660     -3.945945      3.465694
  C      -5.655951     -2.615713      3.148541
  C      -5.330256     -1.710418      4.167943
  C      -5.031127     -0.296665      3.791988
  O      -5.498841      0.238341      2.792297
  N      -4.177749      0.412464      4.627733
  C      -3.207985     -0.020611      5.438112
  C      -5.335554     -2.142460      5.500524
  C      -0.848408      7.956016      0.154143
  C      -1.026635      8.265653      1.647518
  C      -2.449831      8.060976      2.103115
  C      -3.391764      9.096643      2.031613
  C      -4.727647      8.879581      2.383960
  C      -5.147199      7.620185      2.809761
  C      -4.214107      6.578847      2.911825
  C      -4.688227      5.215992      3.313758
  O      -5.661509      4.684594      2.785606
  N      -3.993262      4.555797      4.311395
  C      -2.948349      4.992781      5.033765
  C      -2.876410      6.807144      2.558897
  C     -10.435082     -3.483240      6.520982
  C      -9.089923     -3.371876      5.789409
  C      -9.049259     -2.190822      4.851588
  C      -9.601736     -2.277746      3.565669
  C      -9.660568     -1.154930      2.735057
  C      -9.192381      0.078782      3.187193
  C      -8.594114      0.175235      4.449516
  C      -8.094544      1.503477      4.942771
  O      -8.831306      2.503125      4.879218
  N      -6.804921      1.499373      5.403028
  C      -6.439734      2.386557      6.310031
  C      -8.515322     -0.962712      5.261819
  H      -3.721854     -5.111842      7.088180
  H      -3.441203     -3.433673      7.601747
  H      -4.099711     -4.619288      8.759074
  H      -6.217571     -4.780748      7.415677
  H      -5.921269     -3.111239      7.916271
  H      -6.082943     -5.422098      5.036729
  H      -6.175789     -4.653030      2.673621
  H      -5.716696     -2.250601      2.122751
  H      -2.971819     -1.069099      5.666192
  H      -5.184822     -1.418332      6.303845
  H       0.194292      8.111939     -0.159788
  H      -1.120689      6.912148     -0.062865
  H      -1.492248      8.603208     -0.459344
  H      -0.356590      7.618402      2.236109
  H      -0.722478      9.305306      1.848065
  H      -3.074122     10.085213      1.689488
  H      -5.446732      9.698587      2.320430
  H      -6.190919      7.429597      3.063924
  H      -2.614318      6.038538      5.098163
  H      -2.157944      5.983805      2.600434
  H     -11.262762     -3.601269      5.805871
  H     -10.633351     -2.576088      7.111159
  H     -10.446126     -4.347032      7.203384
  H      -8.900090     -4.299577      5.225360
  H      -8.278226     -3.283227      6.528507
  H      -9.992037     -3.236865      3.213294
  H     -10.086848     -1.241607      1.733164
  H      -9.258802      0.969676      2.561007
  H      -7.201936      2.818204      6.987361
  H      -8.042229     -0.882519      6.244129
  N      -2.754124      2.344941      3.307983
  N      -2.232190      2.206664      2.213434
  H      -1.308185      2.671129      2.126137
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.923826476461
  N      -2.515388      0.993402      5.920752
  Mo     -3.689074      2.459733      4.857911
  N      -5.149191      2.785557      6.497083
  C      -4.875599      3.631119      7.649358
  C      -3.961150      2.964737      8.687094
  N      -2.613635      2.727311      8.207730
  C      -2.016815      1.422263      8.298181
  C      -1.508573      0.877520      6.943522
  C      -1.745563      3.865072      8.060019
  C      -1.289129      4.125912      6.602178
  N      -2.377741      3.974402      5.669329
  H      -0.597923      1.409339      6.630660
  H      -1.237393     -0.187218      7.070213
  H      -1.163087      1.401422      9.011477
  H      -2.777629      0.723904      8.675786
  H      -0.875897      5.147299      6.527069
  H      -0.486255      3.428564      6.322893
  H      -2.284701      4.758303      8.411464
  H      -0.835273      3.765383      8.687784
  H      -5.819727      3.910783      8.151349
  H      -4.406445      4.574521      7.322250
  H      -4.401983      1.999999      8.976075
  H      -3.958878      3.606891      9.594384
  C      -4.162841     -4.284135      7.776979
  C      -5.579699     -3.927701      7.302808
  C      -5.602115     -3.493011      5.859572
  C      -5.862226     -4.400212      4.823837
  C      -5.888463     -3.977242      3.491214
  C      -5.618954     -2.648664      3.170693
  C      -5.309475     -1.738028      4.189914
  C      -5.010429     -0.323917      3.815881
  O      -5.467907      0.207683      2.810024
  N      -4.169539      0.388086      4.663102
  C      -3.192287     -0.041373      5.466670
  C      -5.332181     -2.163081      5.524645
  C      -0.911797      7.925134      0.150923
  C      -1.093015      8.262566      1.638547
  C      -2.512897      8.046372      2.099378
  C      -3.467464      9.069692      2.020754
  C      -4.800054      8.839101      2.377342
  C      -5.203634      7.578658      2.814696
  C      -4.258008      6.549493      2.924270
  C      -4.714396      5.184513      3.338706
  O      -5.691880      4.644001      2.827389
  N      -3.999499      4.532321      4.327426
  C      -2.950978      4.976009      5.040068
  C      -2.923647      6.791346      2.566725
  C     -10.428568     -3.436328      6.434941
  C      -9.080042     -3.324234      5.708495
  C      -9.028904     -2.129465      4.788149
  C      -9.572839     -2.195234      3.497327
  C      -9.622786     -1.059782      2.683321
  C      -9.155059      0.166224      3.157174
  C      -8.566183      0.241634      4.425261
  C      -8.072097      1.559400      4.951875
  O      -8.827063      2.545768      4.950322
  N      -6.767452      1.556239      5.378625
  C      -6.409234      2.416068      6.316033
  C      -8.495270     -0.908942      5.220540
  H      -3.742890     -5.101767      7.172506
  H      -3.489466     -3.416908      7.680550
  H      -4.164472     -4.600549      8.830719
  H      -6.248596     -4.792436      7.435854
  H      -5.980271     -3.116848      7.932822
  H      -6.079013     -5.443684      5.068190
  H      -6.129787     -4.688926      2.699157
  H      -5.662512     -2.289156      2.142012
  H      -2.955304     -1.088818      5.699112
  H      -5.191489     -1.433768      6.325261
  H       0.128361      8.088811     -0.167615
  H      -1.169914      6.873239     -0.043201
  H      -1.565399      8.550836     -0.474480
  H      -0.413796      7.635486      2.238309
  H      -0.803854      9.310328      1.817557
  H      -3.162882     10.059183      1.669319
  H      -5.529385      9.648590      2.307788
  H      -6.244375      7.376827      3.072597
  H      -2.621443      6.023356      5.100325
  H      -2.195893      5.976380      2.612068
  H     -11.254699     -3.537121      5.715361
  H     -10.620952     -2.536374      7.038044
  H     -10.447945     -4.310169      7.104295
  H      -8.896839     -4.244214      5.130083
  H      -8.269835     -3.252787      6.450990
  H      -9.963325     -3.147848      3.127771
  H     -10.041885     -1.129980      1.677080
  H      -9.215995      1.066018      2.542970
  H      -7.178203      2.848244      6.984588
  H      -8.029251     -0.845278      6.207560
  N      -2.771165      2.312630      3.312966
  N      -2.287453      2.176803      2.200101
  H      -1.344694      2.596248      2.096547
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.925537499296
  N      -2.503928      0.963177      5.919748
  Mo     -3.695454      2.429258      4.872843
  N      -5.104099      2.781115      6.531628
  C      -4.828057      3.615427      7.691537
  C      -3.905176      2.938559      8.713567
  N      -2.565538      2.701479      8.211657
  C      -1.967800      1.395520      8.293517
  C      -1.483471      0.849583      6.930064
  C      -1.701589      3.839373      8.043607
  C      -1.275127      4.098770      6.574859
  N      -2.378925      3.947232      5.659238
  H      -0.579093      1.383193      6.603254
  H      -1.211978     -0.215515      7.053866
  H      -1.101437      1.373858      8.990912
  H      -2.721990      0.697828      8.684794
  H      -0.863925      5.120223      6.493325
  H      -0.478792      3.400036      6.281523
  H      -2.234121      4.732972      8.403345
  H      -0.778183      3.742274      8.651718
  H      -5.769758      3.886875      8.201580
  H      -4.360532      4.562782      7.372140
  H      -4.344240      1.971640      8.997215
  H      -3.891762      3.572813      9.626045
  C      -4.233971     -4.247731      7.886037
  C      -5.637671     -3.918178      7.354994
  C      -5.614154     -3.512692      5.903699
  C      -5.844001     -4.437406      4.876492
  C      -5.837258     -4.036101      3.537399
  C      -5.569568     -2.711077      3.202316
  C      -5.289777     -1.783834      4.213780
  C      -4.999366     -0.369934      3.832005
  O      -5.448222      0.148001      2.816137
  N      -4.175004      0.352038      4.689784
  C      -3.187359     -0.074448      5.482478
  C      -5.337702     -2.188591      5.554102
  C      -0.996311      7.910339      0.149242
  C      -1.169743      8.263942      1.634977
  C      -2.583746      8.038739      2.109150
  C      -3.546322      9.054445      2.038826
  C      -4.873522      8.813540      2.406841
  C      -5.264061      7.551112      2.847914
  C      -4.310830      6.528618      2.950254
  C      -4.755538      5.160763      3.369477
  O      -5.742951      4.622512      2.875129
  N      -4.020177      4.505676      4.341489
  C      -2.964119      4.950399      5.041602
  C      -2.981450      6.780760      2.580623
  C     -10.417420     -3.355833      6.347124
  C      -9.059710     -3.255030      5.634842
  C      -8.986858     -2.057307      4.719071
  C      -9.510695     -2.114636      3.419926
  C      -9.540989     -0.975999      2.610023
  C      -9.074193      0.245997      3.095181
  C      -8.505819      0.312613      4.372549
  C      -8.018688      1.622414      4.927295
  O      -8.788595      2.592875      4.977685
  N      -6.705414      1.619672      5.341391
  C      -6.365230      2.446856      6.316939
  C      -8.453923     -0.841531      5.164025
  H      -3.785400     -5.072275      7.312576
  H      -3.567840     -3.374038      7.795185
  H      -4.268917     -4.542910      8.945170
  H      -6.302673     -4.787022      7.478663
  H      -6.069355     -3.099736      7.953311
  H      -6.065449     -5.477184      5.131720
  H      -6.054674     -4.761667      2.751085
  H      -5.589862     -2.367926      2.167354
  H      -2.947358     -1.121268      5.715185
  H      -5.216841     -1.444322      6.344147
  H       0.039687      8.079399     -0.179290
  H      -1.246088      6.853919     -0.028400
  H      -1.660720      8.522452     -0.477999
  H      -0.480684      7.648624      2.235398
  H      -0.890337      9.316564      1.798688
  H      -3.252995     10.046172      1.684387
  H      -5.609700      9.617223      2.342972
  H      -6.300728      7.340933      3.115256
  H      -2.637450      5.998352      5.102863
  H      -2.248407      5.970198      2.618017
  H     -11.236235     -3.444012      5.617753
  H     -10.605271     -2.456394      6.952307
  H     -10.453031     -4.232331      7.012009
  H      -8.882345     -4.173230      5.052614
  H      -8.256769     -3.195858      6.385610
  H      -9.901126     -3.063267      3.040547
  H      -9.944536     -1.039462      1.597105
  H      -9.121080      1.147210      2.481518
  H      -7.145150      2.869405      6.978158
  H      -8.004614     -0.784180      6.159170
  N      -2.812116      2.273190      3.307145
  N      -2.380088      2.153722      2.169554
  H      -1.427063      2.531796      2.032836
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.927214510098
  N      -2.498431      0.929877      5.910114
  Mo     -3.706212      2.398655      4.881549
  N      -5.058482      2.776209      6.558929
  C      -4.781652      3.598184      7.727931
  C      -3.852165      2.908238      8.733733
  N      -2.521383      2.669713      8.208392
  C      -1.924472      1.361666      8.280780
  C      -1.464842      0.815876      6.907977
  C      -1.660031      3.806594      8.021857
  C      -1.264509      4.066030      6.542845
  N      -2.383887      3.917264      5.644928
  H      -0.566352      1.350990      6.568614
  H      -1.194925     -0.250392      7.026810
  H      -1.045865      1.337386      8.961976
  H      -2.672656      0.665146      8.684788
  H      -0.854531      5.087235      6.455934
  H      -0.476104      3.365310      6.234162
  H      -2.184007      4.700939      8.391321
  H      -0.723865      3.709337      8.609330
  H      -5.721554      3.860819      8.244693
  H      -4.314526      4.549448      7.418102
  H      -4.291337      1.939484      9.010112
  H      -3.826649      3.533067      9.652117
  C      -4.329433     -4.193116      7.997445
  C      -5.714127     -3.895353      7.400061
  C      -5.634635     -3.526303      5.941566
  C      -5.827142     -4.472518      4.926498
  C      -5.780834     -4.097755      3.581053
  C      -5.515434     -2.777363      3.227681
  C      -5.271100     -1.830110      4.228106
  C      -4.990527     -0.417046      3.835945
  O      -5.428437      0.084795      2.808399
  N      -4.185292      0.315479      4.706072
  C      -3.187881     -0.109533      5.487558
  C      -5.350447     -2.209697      5.574122
  C      -1.078317      7.904857      0.153952
  C      -1.242521      8.270435      1.638895
  C      -2.650499      8.037620      2.126813
  C      -3.618879      9.047781      2.069042
  C      -4.940591      8.797991      2.448629
  C      -5.320337      7.533117      2.889341
  C      -4.361801      6.514994      2.980314
  C      -4.797771      5.143709      3.399737
  O      -5.796329      4.612085      2.921003
  N      -4.043657      4.481274      4.352778
  C      -2.979621      4.924074      5.041407
  C      -3.037370      6.776035      2.598513
  C     -10.397814     -3.269512      6.282128
  C      -9.029772     -3.185950      5.585952
  C      -8.933047     -1.993142      4.665155
  C      -9.432713     -2.053308      3.357104
  C      -9.441050     -0.918613      2.541972
  C      -8.977277      0.303690      3.029275
  C      -8.433307      0.372632      4.316471
  C      -7.955626      1.678844      4.890623
  O      -8.740746      2.630338      4.984657
  N      -6.635553      1.680449      5.298571
  C      -6.318163      2.476747      6.309796
  C      -8.402498     -0.778249      5.113647
  H      -3.849537     -5.026269      7.463448
  H      -3.670761     -3.312822      7.911099
  H      -4.404612     -4.461686      9.061359
  H      -6.375662     -4.767819      7.514448
  H      -6.179696     -3.067420      7.957887
  H      -6.054157     -5.507640      5.194968
  H      -5.969626     -4.840144      2.803132
  H      -5.508572     -2.454223      2.186111
  H      -2.945120     -1.156246      5.718429
  H      -5.254307     -1.447324      6.350203
  H      -0.046486      8.078069     -0.184723
  H      -1.321786      6.845208     -0.010108
  H      -1.752639      8.506541     -0.472564
  H      -0.544600      7.663508      2.237290
  H      -0.970985      9.326638      1.790344
  H      -3.335199     10.042300      1.714830
  H      -5.681969      9.597500      2.393715
  H      -6.353018      7.315817      3.166163
  H      -2.654722      5.972050      5.106843
  H      -2.300878      5.968195      2.624627
  H     -11.207563     -3.350905      5.542086
  H     -10.582088     -2.365765      6.881861
  H     -10.451065     -4.143109      6.949300
  H      -8.857385     -4.106842      5.007450
  H      -8.235738     -3.133131      6.345839
  H      -9.821652     -3.001242      2.974815
  H      -9.825966     -0.984109      1.522059
  H      -9.008324      1.200835      2.408324
  H      -7.110601      2.887900      6.962539
  H      -7.973145     -0.718394      6.117443
  N      -2.858587      2.235639      3.295745
  N      -2.481933      2.136908      2.134512
  H      -1.523187      2.473059      1.958648
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.929220852593
  N      -2.511097      0.879669      5.882008
  Mo     -3.739057      2.354174      4.879884
  N      -5.007339      2.769631      6.582575
  C      -4.731126      3.573891      7.765127
  C      -3.795981      2.861593      8.747283
  N      -2.479604      2.619479      8.187393
  C      -1.884410      1.307410      8.245963
  C      -1.458350      0.763979      6.860476
  C      -1.620271      3.753730      7.978988
  C      -1.267892      4.013442      6.487662
  N      -2.408317      3.870105      5.614094
  H      -0.568260      1.301991      6.506182
  H      -1.190653     -0.304250      6.967290
  H      -0.990209      1.279478      8.904669
  H      -2.624135      0.612900      8.666927
  H      -0.860036      5.034114      6.391091
  H      -0.490877      3.310680      6.157751
  H      -2.130561      4.649232      8.362532
  H      -0.668483      3.653317      8.538256
  H      -5.668852      3.829150      8.287197
  H      -4.260443      4.527841      7.467625
  H      -4.236287      1.890596      9.011976
  H      -3.752043      3.470996      9.674431
  C      -4.434316     -4.106194      8.151953
  C      -5.794147     -3.856889      7.479722
  C      -5.652796     -3.544402      6.013859
  C      -5.793585     -4.525926      5.024913
  C      -5.705435     -4.194666      3.671884
  C      -5.454521     -2.882165      3.283862
  C      -5.258466     -1.901318      4.259326
  C      -5.003070     -0.491703      3.838074
  O      -5.437609     -0.023008      2.795411
  N      -4.214562      0.262149      4.709293
  C      -3.204337     -0.161055      5.473988
  C      -5.370862     -2.238870      5.613364
  C      -1.180723      7.920980      0.165116
  C      -1.321510      8.274417      1.656108
  C      -2.720643      8.038156      2.165374
  C      -3.685885      9.050855      2.140448
  C      -4.999865      8.798654      2.538679
  C      -5.376028      7.530246      2.966061
  C      -4.421431      6.507316      3.025654
  C      -4.861148      5.132308      3.433291
  O      -5.877056      4.622850      2.968229
  N      -4.091001      4.447998      4.358193
  C      -3.014072      4.882712      5.030215
  C      -3.103684      6.770768      2.624632
  C     -10.362025     -3.145641      6.206813
  C      -8.982442     -3.086829      5.530759
  C      -8.856855     -1.909455      4.593682
  C      -9.327297     -1.984034      3.276859
  C      -9.306679     -0.862286      2.446743
  C      -8.843788      0.363340      2.924692
  C      -8.329412      0.445862      4.221619
  C      -7.860703      1.750419      4.810980
  O      -8.650838      2.690633      4.923478
  N      -6.543252      1.747644      5.241788
  C      -6.259118      2.505002      6.295791
  C      -8.326969     -0.693282      5.034777
  H      -3.918891     -4.951073      7.673789
  H      -3.787465     -3.217742      8.059212
  H      -4.553745     -4.333159      9.220605
  H      -6.450544     -4.732558      7.593550
  H      -6.297137     -3.015477      7.980318
  H      -6.017697     -5.554198      5.318111
  H      -5.854670     -4.964973      2.913488
  H      -5.420098     -2.593036      2.233117
  H      -2.955510     -1.207854      5.698320
  H      -5.310673     -1.447312      6.362797
  H      -0.154879      8.095438     -0.188035
  H      -1.427790      6.863700     -0.001665
  H      -1.864139      8.528264     -0.444804
  H      -0.615671      7.660231      2.236571
  H      -1.047792      9.328819      1.810782
  H      -3.406570     10.049662      1.797050
  H      -5.739431      9.600452      2.508712
  H      -6.403851      7.311518      3.257780
  H      -2.688025      5.929312      5.103962
  H      -2.370840      5.959662      2.624952
  H     -11.159762     -3.227193      5.454721
  H     -10.543887     -2.232237      6.791543
  H     -10.435419     -4.008999      6.883859
  H      -8.813500     -4.015501      4.965879
  H      -8.199633     -3.033542      6.300496
  H      -9.716019     -2.933190      2.899543
  H      -9.669419     -0.938819      1.420125
  H      -8.853927      1.249354      2.287315
  H      -7.067661      2.894829      6.941119
  H      -7.922097     -0.621510      6.047357
  N      -2.935714      2.190463      3.271352
  N      -2.628989      2.133323      2.082089
  H      -1.678693      2.437143      1.848374
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.931254356364
  N      -2.531306      0.833334      5.856181
  Mo     -3.774004      2.310974      4.870443
  N      -4.969253      2.771642      6.592111
  C      -4.702630      3.558771      7.788176
  C      -3.769260      2.824461      8.752930
  N      -2.464458      2.577323      8.167800
  C      -1.871151      1.261680      8.216071
  C      -1.466948      0.719313      6.822975
  C      -1.607350      3.708852      7.941265
  C      -1.288160      3.967044      6.441902
  N      -2.442634      3.825889      5.585235
  H      -0.582253      1.259975      6.461208
  H      -1.200500     -0.350149      6.920022
  H      -0.966831      1.231537      8.859055
  H      -2.604927      0.569578      8.649722
  H      -0.883708      4.987802      6.335836
  H      -0.518332      3.264422      6.097032
  H      -2.107443      4.605350      8.334108
  H      -0.644503      3.607834      8.479289
  H      -5.641893      3.811169      8.306652
  H      -4.225263      4.513851      7.503696
  H      -4.211899      1.851929      9.006083
  H      -3.711906      3.419324      9.688137
  C      -4.523309     -4.053531      8.253250
  C      -5.859250     -3.842521      7.523881
  C      -5.666148     -3.572049      6.056624
  C      -5.761310     -4.579912      5.089875
  C      -5.633723     -4.282693      3.734113
  C      -5.391741     -2.977601      3.319872
  C      -5.238722     -1.971096      4.274278
  C      -5.001991     -0.566565      3.824709
  O      -5.424922     -0.131355      2.764776
  N      -4.238033      0.210698      4.699397
  C      -3.222118     -0.209271      5.455246
  C      -5.385497     -2.275153      5.631976
  C      -1.261533      7.946007      0.184130
  C      -1.381007      8.277591      1.681826
  C      -2.772324      8.038256      2.208278
  C      -3.731032      9.055648      2.217727
  C      -5.038614      8.802934      2.630126
  C      -5.415528      7.530416      3.038090
  C      -4.467775      6.500774      3.064992
  C      -4.918145      5.122289      3.453978
  O      -5.948836      4.638444      2.995652
  N      -4.140859      4.413638      4.354588
  C      -3.056068      4.841557      5.016917
  C      -3.155854      6.764801      2.649193
  C     -10.324775     -2.995061      6.197937
  C      -8.936272     -2.974476      5.539574
  C      -8.782475     -1.831453      4.565657
  C      -9.229832     -1.943684      3.245004
  C      -9.182463     -0.850727      2.381433
  C      -8.716334      0.385268      2.825614
  C      -8.223088      0.503935      4.126043
  C      -7.756791      1.816318      4.703563
  O      -8.546904      2.751967      4.815091
  N      -6.447105      1.813496      5.169148
  C      -6.207686      2.539013      6.260402
  C      -8.247329     -0.608037      4.974471
  H      -3.982167     -4.905297      7.819846
  H      -3.885155     -3.159702      8.155210
  H      -4.678301     -4.248869      9.322557
  H      -6.512920     -4.719782      7.635444
  H      -6.390363     -2.993088      7.978010
  H      -5.983701     -5.602380      5.401105
  H      -5.748123     -5.074166      2.992515
  H      -5.331867     -2.715436      2.263433
  H      -2.966185     -1.255593      5.673921
  H      -5.356721     -1.461967      6.358913
  H      -0.240765      8.122155     -0.179784
  H      -1.514352      6.892976      0.005960
  H      -1.950854      8.564127     -0.406677
  H      -0.669592      7.652451      2.242545
  H      -1.102119      9.328266      1.847422
  H      -3.452180     10.058906      1.889708
  H      -5.773574      9.608690      2.626370
  H      -6.439712      7.311775      3.340571
  H      -2.730163      5.887024      5.101009
  H      -2.428855      5.949519      2.622640
  H     -11.112493     -3.090872      5.437979
  H     -10.502814     -2.061864      6.750612
  H     -10.417607     -3.834629      6.900427
  H      -8.771433     -3.921509      5.006777
  H      -8.162873     -2.907379      6.315878
  H      -9.622300     -2.899459      2.891492
  H      -9.528478     -0.956493      1.352339
  H      -8.707640      1.247919      2.157238
  H      -7.037633      2.909414      6.889125
  H      -7.860255     -0.507041      5.990777
  N      -3.005621      2.154433      3.246129
  N      -2.765298      2.147475      2.035342
  H      -1.826430      2.422151      1.747200
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.933892058935
  N      -2.550891      0.785776      5.834257
  Mo     -3.811986      2.262942      4.863441
  N      -4.932695      2.777097      6.612233
  C      -4.668820      3.550209      7.815875
  C      -3.731834      2.797068      8.760228
  N      -2.441892      2.541914      8.145531
  C      -1.851827      1.222900      8.185208
  C      -1.472634      0.676337      6.786562
  C      -1.587571      3.669688      7.893965
  C      -1.305053      3.921690      6.386607
  N      -2.475861      3.778806      5.551267
  H      -0.593118      1.217257      6.413642
  H      -1.206455     -0.393992      6.877284
  H      -0.935856      1.192693      8.810460
  H      -2.578903      0.535434      8.636437
  H      -0.904373      4.942302      6.266131
  H      -0.542575      3.219086      6.026486
  H      -2.075888      4.568531      8.295285
  H      -0.612466      3.569844      8.408536
  H      -5.606785      3.803969      8.334542
  H      -4.186561      4.505053      7.537480
  H      -4.175530      1.824456      9.010055
  H      -3.654768      3.380965      9.700739
  C      -4.604557     -3.994313      8.356444
  C      -5.922181     -3.817430      7.587664
  C      -5.689889     -3.592087      6.119616
  C      -5.752649     -4.626832      5.179492
  C      -5.590763     -4.367087      3.820951
  C      -5.350324     -3.072056      3.376866
  C      -5.231458     -2.039446      4.306842
  C      -5.004345     -0.644516      3.825144
  O      -5.415359     -0.241320      2.749172
  N      -4.263656      0.156322      4.697688
  C      -3.240334     -0.259167      5.443079
  C      -5.407335     -2.306791      5.666896
  C      -1.348314      7.965805      0.201515
  C      -1.442504      8.270519      1.705848
  C      -2.825210      8.028444      2.251332
  C      -3.775144      9.051943      2.298667
  C      -5.076398      8.800161      2.727179
  C      -5.455462      7.523018      3.114305
  C      -4.515852      6.485987      3.104750
  C      -4.978624      5.104755      3.474719
  O      -6.024308      4.647842      3.024632
  N      -4.194701      4.371309      4.349462
  C      -3.099718      4.794171      4.998020
  C      -3.210580      6.749242      2.672204
  C     -10.275090     -2.872640      6.143515
  C      -8.878709     -2.879297      5.504536
  C      -8.698301     -1.756037      4.512387
  C      -9.124206     -1.888702      3.187695
  C      -9.054492     -0.812913      2.306766
  C      -8.587275      0.427854      2.733443
  C      -8.113654      0.567150      4.037348
  C      -7.656274      1.883790      4.615630
  O      -8.449488      2.812682      4.733718
  N      -6.356856      1.883869      5.118036
  C      -6.159016      2.575381      6.244115
  C      -8.160351     -0.529350      4.905481
  H      -4.048047     -4.854677      7.963472
  H      -3.971277     -3.098686      8.243354
  H      -4.783488     -4.155925      9.426823
  H      -6.576321     -4.692560      7.706881
  H      -6.470905     -2.958313      7.999227
  H      -5.976766     -5.641290      5.512654
  H      -5.678313     -5.180076      3.099972
  H      -5.265727     -2.839531      2.315323
  H      -2.975191     -1.304265      5.656842
  H      -5.400207     -1.472936      6.369764
  H      -0.333059      8.143942     -0.174520
  H      -1.609081      6.918114      0.007731
  H      -2.043474      8.597429     -0.366720
  H      -0.724927      7.633258      2.244055
  H      -1.155972      9.316419      1.885327
  H      -3.494764     10.059411      1.987297
  H      -5.804883      9.610743      2.752474
  H      -6.475733      7.305593      3.429079
  H      -2.773412      5.838848      5.088005
  H      -2.490617      5.929752      2.616646
  H     -11.053532     -2.972094      5.375246
  H     -10.450266     -1.929013      6.678174
  H     -10.386933     -3.698650      6.858042
  H      -8.716646     -3.836432      4.990510
  H      -8.114131     -2.810711      6.288486
  H      -9.518596     -2.846811      2.844914
  H      -9.385239     -0.935083      1.275015
  H      -8.563352      1.275856      2.047459
  H      -7.007245      2.930381      6.856521
  H      -7.790457     -0.411522      5.925721
  N      -3.088504      2.115790      3.220273
  N      -2.920157      2.161788      1.994685
  H      -1.995609      2.412498      1.649262
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.938321963753
  N      -2.570742      0.742023      5.811490
  Mo     -3.849691      2.209858      4.839328
  N      -4.912559      2.802950      6.632339
  C      -4.646937      3.571316      7.828535
  C      -3.703892      2.804244      8.753992
  N      -2.430689      2.531665      8.112315
  C      -1.847933      1.210035      8.149889
  C      -1.484618      0.645228      6.755561
  C      -1.578533      3.652459      7.829397
  C      -1.325195      3.887857      6.317428
  N      -2.508720      3.732893      5.500988
  H      -0.604229      1.179362      6.373463
  H      -1.217646     -0.424762      6.850826
  H      -0.922618      1.184717      8.762056
  H      -2.571656      0.533718      8.623703
  H      -0.928539      4.907982      6.174346
  H      -0.565184      3.186460      5.948371
  H      -2.057066      4.555522      8.234126
  H      -0.592801      3.558710      8.325472
  H      -5.581505      3.840588      8.346120
  H      -4.160060      4.521040      7.541131
  H      -4.146773      1.834465      9.016550
  H      -3.600385      3.385661      9.694427
  C      -4.660594     -3.970719      8.426631
  C      -5.966174     -3.816788      7.638046
  C      -5.706278     -3.624683      6.171221
  C      -5.746993     -4.679567      5.252756
  C      -5.555530     -4.449576      3.892753
  C      -5.310661     -3.162139      3.427652
  C      -5.219750     -2.108849      4.340428
  C      -4.995413     -0.727028      3.826106
  O      -5.395312     -0.353094      2.734977
  N      -4.281662      0.102750      4.684223
  C      -3.255822     -0.305119      5.425184
  C      -5.421154     -2.347964      5.698451
  C      -1.409562      8.018455      0.237327
  C      -1.482396      8.267246      1.749332
  C      -2.858247      8.013217      2.304644
  C      -3.797354      9.044062      2.397680
  C      -5.095499      8.791429      2.834080
  C      -5.479440      7.504591      3.184305
  C      -4.547714      6.460481      3.129742
  C      -5.030655      5.076141      3.468024
  O      -6.088476      4.650913      3.017784
  N      -4.249313      4.313784      4.318629
  C      -3.145661      4.737051      4.954086
  C      -3.248285      6.724914      2.688514
  C     -10.267591     -2.751993      6.108146
  C      -8.862073     -2.802143      5.500853
  C      -8.639903     -1.701943      4.491324
  C      -9.039650     -1.859191      3.161760
  C      -8.935113     -0.807072      2.258265
  C      -8.457218      0.436094      2.661674
  C      -8.007944      0.602288      3.969143
  C      -7.554062      1.927482      4.529107
  O      -8.341865      2.863648      4.629035
  N      -6.277320      1.945631      5.085827
  C      -6.127072      2.618826      6.236250
  C      -8.090647     -0.472684      4.864804
  H      -4.095894     -4.838061      8.064097
  H      -4.028507     -3.077070      8.295120
  H      -4.850645     -4.104109      9.498308
  H      -6.626096     -4.684765      7.768134
  H      -6.523808     -2.949374      8.019532
  H      -5.973614     -5.686862      5.603639
  H      -5.622312     -5.278841      3.189074
  H      -5.203278     -2.952808      2.363387
  H      -2.978222     -1.347356      5.637606
  H      -5.431668     -1.502540      6.386102
  H      -0.398514      8.207925     -0.143127
  H      -1.677446      6.981038      0.001806
  H      -2.108359      8.673000     -0.298810
  H      -0.758673      7.613235      2.258693
  H      -1.187045      9.304310      1.963476
  H      -3.510332     10.057641      2.115574
  H      -5.815211      9.607271      2.895068
  H      -6.497352      7.287362      3.504979
  H      -2.821117      5.782852      5.043134
  H      -2.534927      5.903466      2.598854
  H     -11.034570     -2.848435      5.328695
  H     -10.436103     -1.796420      6.622355
  H     -10.412428     -3.561731      6.834506
  H      -8.706105     -3.773462      5.011143
  H      -8.109648     -2.742449      6.298734
  H      -9.441760     -2.818167      2.832700
  H      -9.246963     -0.950739      1.223871
  H      -8.407495      1.264794      1.955482
  H      -6.993362      2.967249      6.825650
  H      -7.741252     -0.333942      5.888843
  N      -3.167517      2.087684      3.179461
  N      -3.052010      2.201436      1.952444
  H      -2.131948      2.456955      1.576251
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.943173909746
  N      -2.564516      0.703188      5.824749
  Mo     -3.867723      2.161493      4.855885
  N      -4.881308      2.810563      6.695245
  C      -4.593899      3.572643      7.881464
  C      -3.634135      2.798370      8.785567
  N      -2.380850      2.512945      8.110768
  C      -1.803831      1.192665      8.147307
  C      -1.466127      0.612459      6.754739
  C      -1.533561      3.630357      7.793138
  C      -1.312586      3.857480      6.275909
  N      -2.513329      3.692975      5.486884
  H      -0.588198      1.140016      6.353720
  H      -1.197191     -0.456968      6.860766
  H      -0.864115      1.171875      8.740944
  H      -2.520840      0.524879      8.645545
  H      -0.918030      4.877378      6.119167
  H      -0.558420      3.155783      5.891671
  H      -2.000829      4.537006      8.206307
  H      -0.533810      3.540461      8.265267
  H      -5.519484      3.851056      8.413383
  H      -4.107185      4.519410      7.584212
  H      -4.079238      1.833503      9.064377
  H      -3.495782      3.379940      9.723484
  C      -4.720659     -3.931657      8.506866
  C      -6.019043     -3.785821      7.704698
  C      -5.736096     -3.635228      6.237148
  C      -5.779640     -4.710094      5.340532
  C      -5.564935     -4.510819      3.974854
  C      -5.298838     -3.232832      3.487222
  C      -5.209632     -2.161732      4.384718
  C      -4.976627     -0.788830      3.856965
  O      -5.372652     -0.423372      2.759377
  N      -4.285491      0.054063      4.712245
  C      -3.250124     -0.346909      5.446169
  C      -5.428020     -2.372535      5.742254
  C      -1.532504      8.015771      0.205124
  C      -1.563672      8.246130      1.719995
  C      -2.925268      7.983100      2.308878
  C      -3.860388      9.016645      2.438850
  C      -5.150444      8.761441      2.905747
  C      -5.525945      7.467276      3.251051
  C      -4.594128      6.422558      3.161007
  C      -5.076393      5.036495      3.500328
  O      -6.145981      4.624070      3.066508
  N      -4.284375      4.261007      4.329247
  C      -3.169993      4.688216      4.950931
  C      -3.306273      6.689911      2.687297
  C     -10.257920     -2.693283      5.961679
  C      -8.840454     -2.756472      5.386529
  C      -8.582762     -1.635867      4.405214
  C      -8.947691     -1.771098      3.060994
  C      -8.809430     -0.707018      2.172434
  C      -8.330929      0.527448      2.604708
  C      -7.917561      0.673754      3.927176
  C      -7.479316      1.990153      4.509969
  O      -8.277640      2.919052      4.627867
  N      -6.213927      2.017933      5.096754
  C      -6.095374      2.661425      6.273395
  C      -8.034531     -0.412926      4.810640
  H      -4.160701     -4.815610      8.175252
  H      -4.076195     -3.048446      8.352021
  H      -4.919093     -4.031050      9.582057
  H      -6.694229     -4.639773      7.852404
  H      -6.570567     -2.900502      8.056634
  H      -6.024207     -5.707277      5.711222
  H      -5.631114     -5.354654      3.287385
  H      -5.176396     -3.044386      2.420283
  H      -2.960340     -1.386466      5.656972
  H      -5.431907     -1.516589      6.417990
  H      -0.531275      8.213933     -0.200112
  H      -1.804521      6.980589     -0.041860
  H      -2.247529      8.675548     -0.304619
  H      -0.823145      7.590865      2.204937
  H      -1.264682      9.282533      1.937966
  H      -3.576549     10.033273      2.160545
  H      -5.867588      9.578109      2.994216
  H      -6.536152      7.247664      3.595514
  H      -2.851094      5.736748      5.036120
  H      -2.595081      5.869699      2.568271
  H     -11.010896     -2.757837      5.164286
  H     -10.423754     -1.746486      6.494360
  H     -10.434590     -3.517424      6.666639
  H      -8.687976     -3.720794      4.878575
  H      -8.103091     -2.732220      6.204976
  H      -9.347860     -2.723266      2.707230
  H      -9.093810     -0.835935      1.127345
  H      -8.251691      1.364441      1.911513
  H      -6.973872      3.015691      6.838244
  H      -7.713852     -0.288384      5.846736
  N      -3.229969      2.057770      3.175789
  N      -3.149332      2.212843      1.959796
  H      -2.217850      2.469488      1.580841
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.946898295411
  N      -2.547995      0.733910      5.873825
  Mo     -3.861536      2.165816      4.865792
  N      -4.906984      2.845421      6.731548
  C      -4.606277      3.615019      7.903444
  C      -3.631626      2.862791      8.812213
  N      -2.381596      2.572596      8.136222
  C      -1.804619      1.259808      8.193321
  C      -1.458480      0.659159      6.815361
  C      -1.537770      3.688254      7.794579
  C      -1.309640      3.899209      6.276449
  N      -2.507362      3.717217      5.489118
  H      -0.575995      1.177609      6.408031
  H      -1.183686     -0.404721      6.950265
  H      -0.864833      1.249560      8.791552
  H      -2.523060      0.598461      8.700296
  H      -0.915386      4.918659      6.111227
  H      -0.548484      3.197901      5.901876
  H      -2.005890      4.599612      8.199027
  H      -0.536141      3.607261      8.269036
  H      -5.529173      3.896691      8.442824
  H      -4.129544      4.562145      7.591889
  H      -4.074948      1.903217      9.113905
  H      -3.481038      3.459227      9.740252
  C      -4.642211     -4.101418      8.433173
  C      -5.951236     -3.887085      7.663674
  C      -5.694829     -3.696146      6.193057
  C      -5.782266     -4.744956      5.268656
  C      -5.578343     -4.513741      3.902090
  C      -5.283532     -3.228746      3.444779
  C      -5.160472     -2.179540      4.369247
  C      -4.914107     -0.796820      3.867911
  O      -5.303039     -0.417275      2.768829
  N      -4.250808      0.055434      4.733386
  C      -3.217592     -0.326248      5.486770
  C      -5.365955     -2.423054      5.725437
  C      -1.493825      7.998419      0.202271
  C      -1.546448      8.227339      1.715877
  C      -2.917927      7.961087      2.284611
  C      -3.858892      8.994834      2.395740
  C      -5.158367      8.738669      2.846319
  C      -5.533651      7.441017      3.193940
  C      -4.593682      6.399869      3.121432
  C      -5.070104      5.013459      3.465786
  O      -6.126303      4.587415      3.010641
  N      -4.284289      4.249815      4.311001
  C      -3.178616      4.696046      4.941754
  C      -3.299373      6.668020      2.663650
  C     -10.358269     -2.664777      5.971026
  C      -8.937221     -2.753569      5.407954
  C      -8.651228     -1.627397      4.440673
  C      -9.006996     -1.752045      3.089953
  C      -8.847124     -0.685285      2.204061
  C      -8.352838      0.540161      2.649010
  C      -7.947481      0.673367      3.977929
  C      -7.507877      1.986307      4.549938
  O      -8.310427      2.917272      4.654709
  N      -6.237783      2.048738      5.126092
  C      -6.128190      2.707613      6.296795
  C      -8.087754     -0.413463      4.859646
  H      -4.116295     -4.995386      8.068665
  H      -3.968703     -3.239523      8.287609
  H      -4.821213     -4.223137      9.511271
  H      -6.652290     -4.722127      7.805227
  H      -6.465857     -2.993913      8.054950
  H      -6.043626     -5.746904      5.618514
  H      -5.673252     -5.338114      3.193241
  H      -5.174149     -3.012464      2.381347
  H      -2.913318     -1.359791      5.707618
  H      -5.338011     -1.591022      6.431232
  H      -0.486352      8.201765     -0.189380
  H      -1.758913      6.962176     -0.055711
  H      -2.204223      8.657015     -0.318225
  H      -0.808471      7.577927      2.214575
  H      -1.253229      9.265512      1.939323
  H      -3.570806     10.011184      2.115839
  H      -5.879627      9.554402      2.920586
  H      -6.548686      7.219956      3.525451
  H      -2.875065      5.751199      5.014698
  H      -2.580235      5.851163      2.562526
  H     -11.107909     -2.703443      5.167329
  H     -10.510020     -1.720016      6.513533
  H     -10.561019     -3.493758      6.665980
  H      -8.799877     -3.717831      4.891226
  H      -8.207466     -2.757939      6.236924
  H      -9.417565     -2.698532      2.728925
  H      -9.124651     -0.806838      1.155205
  H      -8.251760      1.382234      1.964583
  H      -7.012271      3.077839      6.839895
  H      -7.774770     -0.297148      5.900513
  N      -3.230029      2.073121      3.176396
  N      -3.108039      2.228846      1.972305
  H      -2.141736      2.486937      1.663356
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.949982211689
  N      -2.568699      0.712694      5.894734
  Mo     -3.906727      2.143359      4.903884
  N      -4.873070      2.840429      6.795332
  C      -4.555111      3.600682      7.973611
  C      -3.560185      2.848125      8.859930
  N      -2.332792      2.554800      8.146452
  C      -1.762551      1.238597      8.199027
  C      -1.459150      0.632922      6.813598
  C      -1.492528      3.663414      7.768778
  C      -1.308972      3.867913      6.240197
  N      -2.528762      3.693096      5.486707
  H      -0.585056      1.143319      6.378880
  H      -1.189126     -0.431629      6.953345
  H      -0.807065      1.220598      8.772670
  H      -2.471234      0.581706      8.724467
  H      -0.911983      4.884113      6.065829
  H      -0.563608      3.159542      5.848311
  H      -1.937292      4.582126      8.181652
  H      -0.477531      3.574004      8.212354
  H      -5.468972      3.870024      8.534677
  H      -4.085115      4.553298      7.665286
  H      -4.006806      1.891369      9.165552
  H      -3.382569      3.439979      9.785206
  C      -4.698169     -4.092156      8.525467
  C      -5.994738     -3.875882      7.730128
  C      -5.720576     -3.718987      6.257869
  C      -5.800057     -4.783686      5.351865
  C      -5.581136     -4.574439      3.982828
  C      -5.286247     -3.297793      3.503574
  C      -5.174472     -2.231828      4.407669
  C      -4.943337     -0.844506      3.901753
  O      -5.333532     -0.479151      2.797771
  N      -4.287602      0.018243      4.775967
  C      -3.236824     -0.353756      5.516353
  C      -5.386146     -2.454523      5.769454
  C      -1.616794      7.953887      0.161730
  C      -1.633585      8.189904      1.678329
  C      -2.995076      7.938696      2.280064
  C      -3.925868      8.978799      2.413089
  C      -5.215874      8.731003      2.896615
  C      -5.592589      7.436932      3.255742
  C      -4.663761      6.388826      3.161571
  C      -5.134174      5.003013      3.517678
  O      -6.199869      4.583892      3.076257
  N      -4.333250      4.235422      4.347681
  C      -3.213009      4.678329      4.960090
  C      -3.377469      6.648118      2.670590
  C     -10.307478     -2.573732      5.832948
  C      -8.879102     -2.680802      5.281908
  C      -8.557910     -1.546267      4.334785
  C      -8.893751     -1.646351      2.975404
  C      -8.703142     -0.569591      2.105421
  C      -8.196672      0.641578      2.578714
  C      -7.813735      0.745577      3.918543
  C      -7.387580      2.043624      4.525053
  O      -8.203319      2.956342      4.638362
  N      -6.125640      2.098608      5.137034
  C      -6.084571      2.722763      6.329482
  C      -7.983783     -0.349111      4.781924
  H      -4.181368     -5.004010      8.189725
  H      -4.007971     -3.244580      8.368872
  H      -4.894211     -4.185042      9.604401
  H      -6.710930     -4.697386      7.877319
  H      -6.500514     -2.966033      8.094297
  H      -6.065232     -5.780385      5.715987
  H      -5.667240     -5.411691      3.287034
  H      -5.169992     -3.099424      2.437439
  H      -2.921260     -1.385744      5.729279
  H      -5.362892     -1.609350      6.460878
  H      -0.616461      8.145102     -0.255718
  H      -1.897486      6.918162     -0.082095
  H      -2.333257      8.617896     -0.344965
  H      -0.890950      7.533460      2.160806
  H      -1.326968      9.226700      1.890306
  H      -3.637546      9.993652      2.124979
  H      -5.930281      9.551943      2.987786
  H      -6.601180      7.222228      3.612397
  H      -2.909730      5.733763      5.029819
  H      -2.666621      5.824830      2.554885
  H     -11.047398     -2.582187      5.018446
  H     -10.443625     -1.635124      6.391499
  H     -10.535794     -3.411431      6.510633
  H      -8.759079     -3.637058      4.746926
  H      -8.161644     -2.716154      6.120998
  H      -9.313297     -2.582278      2.595244
  H      -8.965377     -0.671053      1.049950
  H      -8.070641      1.494691      1.910446
  H      -6.993538      3.086721      6.832895
  H      -7.688999     -0.251439      5.831184
  N      -3.337727      2.042579      3.187473
  N      -3.255429      2.206592      1.978835
  H      -2.300173      2.448102      1.647242
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.952221427844
  N      -2.607234      0.747139      5.972553
  Mo     -3.939568      2.177634      4.970749
  N      -4.904890      2.874525      6.867832
  C      -4.558972      3.636047      8.042501
  C      -3.544966      2.899535      8.918996
  N      -2.326935      2.599553      8.195397
  C      -1.765476      1.279565      8.258788
  C      -1.486019      0.659514      6.876561
  C      -1.481564      3.696581      7.797690
  C      -1.303755      3.882596      6.264536
  N      -2.529457      3.717938      5.521265
  H      -0.612409      1.151629      6.420831
  H      -1.224529     -0.405711      7.026720
  H      -0.805681      1.254334      8.825020
  H      -2.474856      0.631562      8.793219
  H      -0.893688      4.891447      6.080116
  H      -0.569226      3.160240      5.879237
  H      -1.911726      4.625523      8.202329
  H      -0.465702      3.598771      8.236754
  H      -5.460245      3.897210      8.627172
  H      -4.103227      4.593524      7.726326
  H      -3.990086      1.947847      9.241700
  H      -3.355666      3.502483      9.833809
  C      -4.671346     -4.229502      8.497069
  C      -5.978221     -3.971788      7.731992
  C      -5.738555     -3.757168      6.260411
  C      -5.832916     -4.791443      5.322001
  C      -5.642172     -4.536125      3.957461
  C      -5.355941     -3.246300      3.514646
  C      -5.224586     -2.209401      4.447438
  C      -4.997587     -0.807161      3.977727
  O      -5.383142     -0.425990      2.878453
  N      -4.335014      0.047450      4.862325
  C      -3.280569     -0.320142      5.602612
  C      -5.416447     -2.476037      5.806678
  C      -1.638008      7.812313      0.054204
  C      -1.628144      8.097225      1.563640
  C      -2.984005      7.888099      2.193288
  C      -3.898538      8.943633      2.309176
  C      -5.182747      8.727635      2.821071
  C      -5.572091      7.451458      3.225344
  C      -4.660690      6.388596      3.148207
  C      -5.133995      5.015878      3.544596
  O      -6.198003      4.583447      3.110926
  N      -4.332562      4.267541      4.391391
  C      -3.206232      4.708260      4.990853
  C      -3.378002      6.615425      2.629281
  C     -10.122419     -2.737163      5.719538
  C      -8.714248     -2.714720      5.105535
  C      -8.495673     -1.496901      4.237896
  C      -8.873041     -1.511640      2.885748
  C      -8.769686     -0.362106      2.095909
  C      -8.313006      0.835052      2.649666
  C      -7.892117      0.854051      3.982805
  C      -7.503180      2.122292      4.669098
  O      -8.349953      2.989534      4.867408
  N      -6.215491      2.178436      5.226711
  C      -6.129981      2.779675      6.426203
  C      -7.972530     -0.309376      4.761045
  H      -4.166858     -5.131477      8.118312
  H      -3.976760     -3.382261      8.365534
  H      -4.852633     -4.363646      9.574037
  H      -6.692050     -4.799231      7.862849
  H      -6.470445     -3.075369      8.143990
  H      -6.087818     -5.800614      5.657437
  H      -5.741226     -5.349720      3.235793
  H      -5.262841     -3.012685      2.453388
  H      -2.966226     -1.351901      5.818787
  H      -5.380670     -1.654934      6.525825
  H      -0.641818      7.971965     -0.385368
  H      -1.939604      6.773767     -0.148253
  H      -2.350954      8.472000     -0.462785
  H      -0.889551      7.442874      2.054470
  H      -1.301194      9.134581      1.738654
  H      -3.601836      9.945276      1.985793
  H      -5.884564      9.560631      2.898920
  H      -6.578139      7.261506      3.602793
  H      -2.894179      5.761731      5.042711
  H      -2.680660      5.778916      2.528356
  H     -10.894117     -2.731867      4.935069
  H     -10.286961     -1.851459      6.351891
  H     -10.271885     -3.634291      6.340395
  H      -8.562991     -3.619783      4.495658
  H      -7.961936     -2.764155      5.912356
  H      -9.252749     -2.438947      2.447233
  H      -9.059915     -0.397220      1.043680
  H      -8.249641      1.744328      2.049668
  H      -7.020444      3.159564      6.949521
  H      -7.641626     -0.278777      5.803482
  N      -3.395579      2.046280      3.252927
  N      -3.278489      2.164215      2.038400
  H      -2.307475      2.359708      1.735419
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.954480212125
  N      -2.600355      0.770720      5.992373
  Mo     -3.937870      2.187641      4.975363
  N      -4.914655      2.885619      6.863003
  C      -4.582358      3.651355      8.038815
  C      -3.565122      2.928935      8.921318
  N      -2.341423      2.632706      8.205601
  C      -1.769997      1.315771      8.278506
  C      -1.481063      0.691531      6.900396
  C      -1.501583      3.731136      7.807869
  C      -1.317796      3.909686      6.275160
  N      -2.537556      3.738579      5.524874
  H      -0.607666      1.184140      6.445509
  H      -1.215599     -0.372254      7.053588
  H      -0.815048      1.296968      8.851530
  H      -2.478804      0.665035      8.809388
  H      -0.910860      4.919537      6.089169
  H      -0.578456      3.188312      5.898693
  H      -1.937586      4.660036      8.205726
  H      -0.488014      3.639863      8.251931
  H      -5.489134      3.898439      8.619788
  H      -4.139893      4.615906      7.724749
  H      -4.003725      1.975612      9.247437
  H      -3.387475      3.539471      9.832864
  C      -4.598641     -4.342051      8.433443
  C      -5.896868     -4.049191      7.670654
  C      -5.652523     -3.802654      6.204875
  C      -5.747125     -4.819521      5.247945
  C      -5.553282     -4.541817      3.890420
  C      -5.266171     -3.246159      3.470498
  C      -5.137310     -2.224956      4.418241
  C      -4.917000     -0.820099      3.954474
  O      -5.278921     -0.444164      2.847744
  N      -4.300210      0.044374      4.860465
  C      -3.251695     -0.304903      5.613843
  C      -5.329090     -2.513571      5.773426
  C      -1.606042      7.802022      0.062740
  C      -1.607453      8.095614      1.569939
  C      -2.966880      7.889747      2.190052
  C      -3.881794      8.944434      2.296474
  C      -5.167575      8.729402      2.799766
  C      -5.560002      7.456029      3.204535
  C      -4.649611      6.393053      3.136413
  C      -5.123414      5.019125      3.527995
  O      -6.177065      4.579230      3.077822
  N      -4.329147      4.278254      4.385788
  C      -3.214405      4.726283      4.993885
  C      -3.363958      6.618853      2.626775
  C     -10.314573     -2.634424      5.782438
  C      -8.890761     -2.676712      5.208742
  C      -8.605820     -1.498523      4.310899
  C      -8.940707     -1.546900      2.951116
  C      -8.777073     -0.429260      2.131031
  C      -8.302623      0.770987      2.660068
  C      -7.920266      0.821664      4.002881
  C      -7.519495      2.102796      4.664099
  O      -8.353588      2.988729      4.823223
  N      -6.227979      2.173876      5.217649
  C      -6.132101      2.818031      6.398497
  C      -8.061180     -0.312115      4.813532
  H      -4.106990     -5.241874      8.036261
  H      -3.892726     -3.502304      8.324607
  H      -4.787098     -4.497549      9.505155
  H      -6.617985     -4.872656      7.780877
  H      -6.379152     -3.157877      8.102748
  H      -6.003603     -5.833603      5.564119
  H      -5.651959     -5.342323      3.154973
  H      -5.174088     -2.992146      2.413219
  H      -2.922852     -1.332465      5.828965
  H      -5.293052     -1.704321      6.505007
  H      -0.607427      7.957937     -0.370115
  H      -1.906784      6.762752     -0.133068
  H      -2.314302      8.458610     -0.462879
  H      -0.873572      7.442913      2.068954
  H      -1.281692      9.133406      1.741924
  H      -3.584040      9.944847      1.972813
  H      -5.869650      9.562075      2.870453
  H      -6.568615      7.267389      3.574436
  H      -2.909369      5.781266      5.048605
  H      -2.667006      5.782039      2.533533
  H     -11.062856     -2.631712      4.976483
  H     -10.466791     -1.723528      6.379975
  H     -10.508967     -3.504249      6.427284
  H      -8.754009     -3.605994      4.633744
  H      -8.165398     -2.721042      6.035748
  H      -9.335266     -2.475697      2.531250
  H      -9.035460     -0.490036      1.072384
  H      -8.193051      1.657409      2.033976
  H      -7.019875      3.224862      6.905239
  H      -7.761928     -0.258424      5.863698
  N      -3.393494      2.053645      3.262806
  N      -3.261206      2.171712      2.046403
  H      -2.285901      2.348239      1.749784
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.956874239748
  N      -2.633298      0.777884      6.019054
  Mo     -3.985824      2.192891      5.015115
  N      -4.910626      2.903292      6.932442
  C      -4.553047      3.671764      8.096604
  C      -3.508928      2.955430      8.952892
  N      -2.306174      2.651271      8.206747
  C      -1.739974      1.332205      8.276488
  C      -1.489976      0.695589      6.897063
  C      -1.468617      3.741344      7.782017
  C      -1.315230      3.902862      6.243924
  N      -2.551509      3.736775      5.519379
  H      -0.624635      1.176337      6.413686
  H      -1.226796     -0.368288      7.051974
  H      -0.772360      1.311862      8.828011
  H      -2.440309      0.689286      8.828241
  H      -0.901824      4.907012      6.040925
  H      -0.589915      3.170565      5.860594
  H      -1.889026      4.677364      8.180956
  H      -0.446133      3.646114      8.205306
  H      -5.445245      3.910789      8.703898
  H      -4.128668      4.639895      7.769469
  H      -3.939319      2.005331      9.299578
  H      -3.306304      3.573583      9.854205
  C      -4.600947     -4.387917      8.479639
  C      -5.899788     -4.084852      7.721873
  C      -5.659550     -3.828506      6.257493
  C      -5.739714     -4.845359      5.298606
  C      -5.548303     -4.562301      3.941494
  C      -5.279202     -3.261261      3.524851
  C      -5.167125     -2.238803      4.474730
  C      -4.965930     -0.829784      4.012139
  O      -5.333528     -0.459068      2.905001
  N      -4.350601      0.041734      4.912363
  C      -3.286280     -0.299364      5.648958
  C      -5.354775     -2.533789      5.829201
  C      -1.688528      7.729366      0.008053
  C      -1.645973      8.033248      1.512493
  C      -2.993469      7.856659      2.167097
  C      -3.887058      8.928514      2.288722
  C      -5.163427      8.739722      2.826671
  C      -5.568149      7.475468      3.249942
  C      -4.678673      6.395986      3.164052
  C      -5.161760      5.029571      3.569809
  O      -6.225691      4.598302      3.134599
  N      -4.361931      4.287320      4.419402
  C      -3.229206      4.727915      4.998224
  C      -3.401828      6.595820      2.622127
  C     -10.293242     -2.655882      5.616348
  C      -8.858009     -2.670595      5.069985
  C      -8.562451     -1.458928      4.220785
  C      -8.872865     -1.458240      2.853822
  C      -8.699554     -0.310489      2.077270
  C      -8.235421      0.870148      2.657515
  C      -7.879829      0.872818      4.008798
  C      -7.499568      2.133168      4.717381
  O      -8.338263      3.013469      4.888114
  N      -6.222178      2.191085      5.300706
  C      -6.131898      2.840159      6.480391
  C      -8.033642     -0.288877      4.777114
  H      -4.112749     -5.287146      8.076182
  H      -3.891876     -3.550136      8.376363
  H      -4.789222     -4.550124      9.550673
  H      -6.619891     -4.909526      7.828282
  H      -6.379591     -3.196117      8.162654
  H      -5.980965     -5.864039      5.612828
  H      -5.632869     -5.362874      3.204102
  H      -5.183194     -3.004814      2.468794
  H      -2.947276     -1.325757      5.854120
  H      -5.332207     -1.726429      6.563640
  H      -0.698276      7.863194     -0.451164
  H      -2.013918      6.694183     -0.171411
  H      -2.397525      8.395777     -0.504359
  H      -0.912054      7.369841      1.997398
  H      -1.296760      9.065968      1.669592
  H      -3.579696      9.921491      1.950783
  H      -5.848725      9.585362      2.910034
  H      -6.570668      7.307373      3.645976
  H      -2.913843      5.780872      5.038559
  H      -2.721799      5.746073      2.519054
  H     -11.025555     -2.629269      4.796105
  H     -10.462418     -1.767103      6.242132
  H     -10.494538     -3.549085      6.226538
  H      -8.705075     -3.579025      4.465624
  H      -8.149515     -2.739465      5.911508
  H      -9.256632     -2.372693      2.393827
  H      -8.938911     -0.333733      1.012491
  H      -8.115493      1.779911      2.068065
  H      -7.017865      3.261255      6.978682
  H      -7.754767     -0.271362      5.834312
  N      -3.476177      2.049876      3.290959
  N      -3.328161      2.161902      2.078547
  H      -2.340246      2.309528      1.800168
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.958500207992
  N      -2.655297      0.777159      6.057128
  Mo     -4.014819      2.192987      5.063746
  N      -4.897300      2.911007      6.996137
  C      -4.527384      3.679930      8.155843
  C      -3.466154      2.965398      8.992539
  N      -2.277745      2.655679      8.227061
  C      -1.713249      1.335635      8.292564
  C      -1.493162      0.691688      6.911418
  C      -1.443256      3.740619      7.784552
  C      -1.309033      3.888835      6.243774
  N      -2.555355      3.728368      5.535158
  H      -0.634809      1.164493      6.408096
  H      -1.232727     -0.373147      7.062959
  H      -0.736773      1.315984      8.827516
  H      -2.405580      0.697173      8.859602
  H      -0.890485      4.888328      6.028474
  H      -0.594162      3.147871      5.857794
  H      -1.855876      4.680765      8.181988
  H      -0.414917      3.645562      8.193833
  H      -5.410411      3.907645      8.780753
  H      -4.117877      4.653417      7.825136
  H      -3.889229      2.016923      9.352437
  H      -3.248826      3.588774      9.887056
  C      -4.625266     -4.425314      8.514776
  C      -5.922642     -4.110900      7.758575
  C      -5.680605     -3.843959      6.296765
  C      -5.753837     -4.858631      5.334345
  C      -5.561792     -4.571236      3.978713
  C      -5.295403     -3.267765      3.567132
  C      -5.186556     -2.247674      4.520895
  C      -4.982158     -0.838677      4.058405
  O      -5.334614     -0.469910      2.945750
  N      -4.382792      0.034128      4.967930
  C      -3.307991     -0.301189      5.691091
  C      -5.379379     -2.546882      5.873651
  C      -1.805370      7.633909     -0.071667
  C      -1.710219      7.966874      1.424274
  C      -3.037369      7.814898      2.124872
  C      -3.915431      8.897941      2.259808
  C      -5.175811      8.730287      2.840508
  C      -5.580883      7.476200      3.292796
  C      -4.705998      6.385949      3.193459
  C      -5.188713      5.027284      3.624986
  O      -6.263513      4.595633      3.216170
  N      -4.377460      4.291465      4.467387
  C      -3.230464      4.725182      5.021587
  C      -3.444476      6.564830      2.609915
  C     -10.222483     -2.674316      5.459233
  C      -8.782761     -2.642390      4.925574
  C      -8.502011     -1.393121      4.127172
  C      -8.795857     -1.341852      2.757460
  C      -8.629253     -0.161947      2.029369
  C      -8.188699      1.001021      2.660924
  C      -7.851443      0.954845      4.015797
  C      -7.488296      2.189382      4.776474
  O      -8.338471      3.046948      4.999956
  N      -6.210262      2.235349      5.355047
  C      -6.117407      2.868719      6.545149
  C      -7.999609     -0.237781      4.736450
  H      -4.140242     -5.323219      8.104727
  H      -3.912805     -3.589346      8.420981
  H      -4.816863     -4.595870      9.583937
  H      -6.642473     -4.936950      7.857062
  H      -6.400633     -3.225532      8.207621
  H      -5.992280     -5.879032      5.644911
  H      -5.642792     -5.369469      3.238507
  H      -5.196934     -3.007791      2.512456
  H      -2.961605     -1.327362      5.886135
  H      -5.358692     -1.741650      6.610767
  H      -0.829507      7.747964     -0.565519
  H      -2.146810      6.598759     -0.217865
  H      -2.524412      8.297241     -0.573758
  H      -0.967551      7.304693      1.897359
  H      -1.346800      8.998781      1.550313
  H      -3.609220      9.882896      1.898445
  H      -5.849141      9.584378      2.934124
  H      -6.572459      7.324768      3.721703
  H      -2.905266      5.775403      5.052746
  H      -2.777887      5.705788      2.496770
  H     -10.948282     -2.630950      4.634052
  H     -10.413203     -1.812802      6.115976
  H     -10.410909     -3.593371      6.033988
  H      -8.608679     -3.524478      4.288982
  H      -8.079772     -2.727960      5.770743
  H      -9.159521     -2.242791      2.256426
  H      -8.854388     -0.146461      0.961352
  H      -8.072405      1.934520      2.108899
  H      -6.998371      3.304919      7.038982
  H      -7.734048     -0.258291      5.796946
  N      -3.523121      2.036875      3.336464
  N      -3.359618      2.138108      2.126169
  H      -2.364143      2.251368      1.858699
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.959812407714
  N      -2.659695      0.790365      6.080142
  Mo     -4.029001      2.204772      5.102025
  N      -4.889408      2.900191      7.050752
  C      -4.506308      3.671073      8.206982
  C      -3.421037      2.966391      9.021956
  N      -2.243622      2.663283      8.238042
  C      -1.672428      1.344996      8.293786
  C      -1.477883      0.702146      6.908313
  C      -1.415852      3.750457      7.787768
  C      -1.294313      3.891380      6.245625
  N      -2.548109      3.734079      5.549017
  H      -0.629345      1.173480      6.387509
  H      -1.215112     -0.363532      7.049669
  H      -0.688164      1.330319      8.813551
  H      -2.353221      0.703630      8.871612
  H      -0.874404      4.888490      6.021897
  H      -0.585303      3.146205      5.857498
  H      -1.828493      4.690533      8.185270
  H      -0.383493      3.659761      8.188235
  H      -5.378571      3.879306      8.853498
  H      -4.121264      4.653284      7.873470
  H      -3.827783      2.015593      9.394378
  H      -3.195186      3.596240      9.910064
  C      -4.628457     -4.439704      8.544924
  C      -5.928162     -4.105044      7.800682
  C      -5.694129     -3.832740      6.338910
  C      -5.769676     -4.848691      5.377043
  C      -5.581052     -4.563609      4.020785
  C      -5.312264     -3.260686      3.607942
  C      -5.200046     -2.240015      4.561064
  C      -4.988748     -0.835012      4.090685
  O      -5.340694     -0.467533      2.977636
  N      -4.394399      0.037802      5.003678
  C      -3.305631     -0.289885      5.709908
  C      -5.393214     -2.536670      5.914167
  C      -1.901087      7.547692     -0.134894
  C      -1.761095      7.905118      1.352069
  C      -3.070644      7.779256      2.089741
  C      -3.933479      8.873518      2.232428
  C      -5.179203      8.727840      2.849488
  C      -5.586186      7.484613      3.329512
  C      -4.725999      6.383808      3.220933
  C      -5.204836      5.032272      3.676643
  O      -6.286224      4.594661      3.290270
  N      -4.381054      4.308211      4.514909
  C      -3.221138      4.736636      5.042887
  C      -3.478212      6.540903      2.602965
  C     -10.220755     -2.709862      5.295683
  C      -8.772154     -2.642088      4.789790
  C      -8.490287     -1.361822      4.042927
  C      -8.754833     -1.259984      2.670362
  C      -8.575955     -0.053654      1.991047
  C      -8.150861      1.086057      2.673927
  C      -7.847248      0.991265      4.034136
  C      -7.498300      2.197911      4.845526
  O      -8.348023      3.052452      5.088045
  N      -6.228828      2.217303      5.433729
  C      -6.115800      2.858088      6.619152
  C      -8.009204     -0.227386      4.706517
  H      -4.157104     -5.340814      8.126071
  H      -3.906667     -3.611269      8.453636
  H      -4.816305     -4.615263      9.614016
  H      -6.652893     -4.926853      7.900066
  H      -6.393042     -3.218363      8.260311
  H      -6.007178     -5.868762      5.689460
  H      -5.665156     -5.362072      3.281229
  H      -5.212643     -3.000930      2.553192
  H      -2.946149     -1.315076      5.887459
  H      -5.369470     -1.729893      6.649977
  H      -0.937806      7.641039     -0.656934
  H      -2.258410      6.514042     -0.251793
  H      -2.625909      8.210712     -0.628913
  H      -1.013913      7.241250      1.815560
  H      -1.382728      8.934427      1.451451
  H      -3.627360      9.850111      1.849080
  H      -5.840377      9.590633      2.949750
  H      -6.567720      7.350898      3.786583
  H      -2.887536      5.784415      5.064200
  H      -2.824231      5.672641      2.485929
  H     -10.932186     -2.647906      4.459280
  H     -10.434236     -1.873619      5.977530
  H     -10.406278     -3.650415      5.835581
  H      -8.576045     -3.499852      4.127274
  H      -8.083214     -2.745263      5.644389
  H      -9.102483     -2.143032      2.127772
  H      -8.777308      0.000805      0.919510
  H      -8.024745      2.039789      2.159691
  H      -6.987244      3.304874      7.120636
  H      -7.769064     -0.286392      5.771606
  N      -3.538355      2.044711      3.376577
  N      -3.324334      2.127741      2.173362
  H      -2.316585      2.215747      1.945583
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.960896904419
  N      -2.673178      0.802242      6.104063
  Mo     -4.047575      2.206156      5.119180
  N      -4.890443      2.919314      7.074163
  C      -4.501729      3.697347      8.223888
  C      -3.405572      3.002908      9.033218
  N      -2.236486      2.693347      8.240522
  C      -1.661296      1.377762      8.301200
  C      -1.481346      0.723917      6.919696
  C      -1.415466      3.778453      7.772695
  C      -1.300030      3.901220      6.229737
  N      -2.557313      3.737034      5.541000
  H      -0.639174      1.192694      6.386517
  H      -1.214519     -0.339849      7.064170
  H      -0.670854      1.372513      8.809483
  H      -2.333044      0.740190      8.893888
  H      -0.880675      4.895400      5.991634
  H      -0.592622      3.151969      5.846505
  H      -1.831683      4.720814      8.160977
  H      -0.380357      3.698585      8.169079
  H      -5.370453      3.901239      8.876514
  H      -4.127846      4.681396      7.883738
  H      -3.804991      2.055608      9.422042
  H      -3.170337      3.642906      9.912026
  C      -4.608212     -4.504806      8.526395
  C      -5.912310     -4.169516      7.790796
  C      -5.681727     -3.869523      6.332847
  C      -5.746009     -4.873594      5.357439
  C      -5.552595     -4.571630      4.005563
  C      -5.288744     -3.262149      3.610327
  C      -5.188658     -2.251730      4.576395
  C      -4.979152     -0.843224      4.113363
  O      -5.302292     -0.480463      2.990370
  N      -4.408039      0.035157      5.035778
  C      -3.312998     -0.282491      5.736768
  C      -5.389135     -2.564720      5.925123
  C      -1.894418      7.492669     -0.132863
  C      -1.761042      7.865414      1.350535
  C      -3.074420      7.750118      2.082980
  C      -3.932235      8.849810      2.215419
  C      -5.181194      8.714844      2.829073
  C      -5.596064      7.476427      3.315620
  C      -4.740477      6.370924      3.216133
  C      -5.224397      5.024900      3.681420
  O      -6.305363      4.585084      3.296639
  N      -4.398484      4.306801      4.521679
  C      -3.232152      4.736989      5.033681
  C      -3.490135      6.517350      2.602087
  C     -10.232899     -2.702896      5.256960
  C      -8.783579     -2.618535      4.757643
  C      -8.506845     -1.327160      4.029571
  C      -8.759162     -1.207965      2.656339
  C      -8.578036      0.007933      1.995943
  C      -8.162442      1.140093      2.697609
  C      -7.871739      1.028352      4.059261
  C      -7.528450      2.221228      4.892914
  O      -8.388890      3.052360      5.177303
  N      -6.249474      2.249713      5.458304
  C      -6.118656      2.893589      6.642874
  C      -8.036374     -0.200110      4.712938
  H      -4.129209     -5.394113      8.091570
  H      -3.894972     -3.668804      8.448040
  H      -4.792189     -4.700335      9.592724
  H      -6.627232     -5.001766      7.878549
  H      -6.385239     -3.296018      8.267072
  H      -5.976402     -5.899174      5.656901
  H      -5.627561     -5.361876      3.256309
  H      -5.185077     -2.988088      2.559320
  H      -2.944512     -1.305246      5.911862
  H      -5.370370     -1.766990      6.670679
  H      -0.928018      7.578611     -0.650486
  H      -2.253347      6.458553     -0.242500
  H      -2.615068      8.151939     -0.637920
  H      -1.017242      7.205503      1.825143
  H      -1.380472      8.894833      1.440658
  H      -3.619676      9.822391      1.827149
  H      -5.837836      9.581871      2.921961
  H      -6.579439      7.351404      3.771072
  H      -2.894469      5.783788      5.042977
  H      -2.839422      5.645328      2.494805
  H     -10.942235     -2.637031      4.419088
  H     -10.456287     -1.876425      5.947554
  H     -10.412987     -3.650977      5.785519
  H      -8.576872     -3.466866      4.086325
  H      -8.096190     -2.724386      5.612268
  H      -9.097970     -2.084642      2.098111
  H      -8.769686      0.076304      0.923411
  H      -8.034206      2.100111      2.195997
  H      -6.982336      3.351163      7.147155
  H      -7.805502     -0.273930      5.779281
  N      -3.559618      2.034347      3.395185
  N      -3.329422      2.112755      2.194681
  H      -2.315697      2.166885      1.977779
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.961819530412
  N      -2.675994      0.804736      6.127985
  Mo     -4.055818      2.204941      5.150095
  N      -4.873977      2.916013      7.115225
  C      -4.480541      3.696475      8.262739
  C      -3.370387      3.009262      9.059596
  N      -2.210502      2.701597      8.252806
  C      -1.629225      1.387639      8.305968
  C      -1.469603      0.732323      6.922633
  C      -1.398218      3.788949      7.774770
  C      -1.291024      3.900681      6.231048
  N      -2.553156      3.733005      5.551025
  H      -0.638294      1.203953      6.375800
  H      -1.196527     -0.330248      7.061321
  H      -0.630480      1.389289      8.797386
  H      -2.287487      0.748621      8.911902
  H      -0.873232      4.892922      5.982600
  H      -0.585689      3.149439      5.848581
  H      -1.820555      4.730375      8.157966
  H      -0.360688      3.720025      8.166974
  H      -5.344392      3.890369      8.924515
  H      -4.119692      4.684598      7.920723
  H      -3.759172      2.062083      9.459155
  H      -3.126592      3.654355      9.932179
  C      -4.610116     -4.525264      8.554658
  C      -5.915636     -4.179627      7.825911
  C      -5.688988     -3.874558      6.368045
  C      -5.754239     -4.878450      5.392579
  C      -5.557960     -4.578614      4.041119
  C      -5.290720     -3.270293      3.645599
  C      -5.192277     -2.258819      4.610764
  C      -4.975288     -0.852414      4.142330
  O      -5.288848     -0.493780      3.015718
  N      -4.414792      0.029643      5.070338
  C      -3.309783     -0.282485      5.757154
  C      -5.394653     -2.569595      5.959936
  C      -1.981729      7.429850     -0.183464
  C      -1.813562      7.820769      1.291719
  C      -3.109839      7.719718      2.055878
  C      -3.956177      8.826287      2.201073
  C      -5.191230      8.704601      2.844407
  C      -5.603827      7.472649      3.348451
  C      -4.758711      6.360522      3.237357
  C      -5.241565      5.020430      3.721543
  O      -6.329979      4.581864      3.356640
  N      -4.407281      4.307190      4.558184
  C      -3.229425      4.734143      5.047965
  C      -3.522310      6.493449      2.592725
  C     -10.244935     -2.693119      5.120873
  C      -8.787155     -2.596288      4.650427
  C      -8.495685     -1.287744      3.959944
  C      -8.720751     -1.130763      2.586008
  C      -8.521907      0.101649      1.963245
  C      -8.113930      1.212463      2.702845
  C      -7.851851      1.062982      4.066509
  C      -7.521480      2.227764      4.944364
  O      -8.391978      3.036048      5.261578
  N      -6.240264      2.254664      5.502179
  C      -6.104499      2.889264      6.692178
  C      -8.034225     -0.182022      4.682205
  H      -4.137168     -5.414263      8.112972
  H      -3.893423     -3.692796      8.478931
  H      -4.791097     -4.726275      9.620355
  H      -6.632462     -5.010122      7.912828
  H      -6.383008     -3.306963      8.308657
  H      -5.985707     -5.903383      5.692961
  H      -5.632835     -5.369478      3.292709
  H      -5.181775     -2.997679      2.595045
  H      -2.931497     -1.304016      5.919521
  H      -5.373575     -1.770387      6.703862
  H      -1.026998      7.505925     -0.723554
  H      -2.346003      6.395904     -0.273074
  H      -2.711327      8.085141     -0.680567
  H      -1.061481      7.164104      1.757549
  H      -1.426760      8.849447      1.359766
  H      -3.646254      9.793911      1.798952
  H      -5.838981      9.577057      2.946712
  H      -6.577275      7.358775      3.827268
  H      -2.885582      5.778639      5.048175
  H      -2.881575      5.615616      2.474819
  H     -10.939031     -2.608383      4.272099
  H     -10.482251     -1.883258      5.826233
  H     -10.433726     -3.653143      5.623975
  H      -8.566206     -3.428167      3.963702
  H      -8.115150     -2.719899      5.514165
  H      -9.052547     -1.990002      1.997611
  H      -8.693157      0.200506      0.889745
  H      -7.973304      2.184591      2.228725
  H      -6.965962      3.343505      7.202928
  H      -7.827176     -0.286170      5.750916
  N      -3.566257      2.029970      3.427195
  N      -3.309492      2.107241      2.230757
  H      -2.292667      2.132066      2.031480
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.962562674222
  N      -2.667343      0.804499      6.146154
  Mo     -4.054590      2.200632      5.178523
  N      -4.852675      2.903828      7.153460
  C      -4.447064      3.685114      8.297045
  C      -3.320003      3.007318      9.079211
  N      -2.169723      2.705199      8.256050
  C      -1.580855      1.394180      8.300961
  C      -1.445390      0.737275      6.915830
  C      -1.369993      3.797696      7.767458
  C      -1.273325      3.902260      6.222474
  N      -2.541642      3.728697      5.554680
  H      -0.627835      1.212411      6.351760
  H      -1.164256     -0.323893      7.051315
  H      -0.571962      1.402419      8.771648
  H      -2.223185      0.753142      8.921773
  H      -0.859444      4.894250      5.966591
  H      -0.569227      3.151017      5.837867
  H      -1.800992      4.736722      8.146891
  H      -0.329412      3.742107      8.154605
  H      -5.303379      3.870176      8.971201
  H      -4.098365      4.676610      7.952228
  H      -3.697856      2.059949      9.489005
  H      -3.066008      3.657092      9.945299
  C      -4.638149     -4.508225      8.593463
  C      -5.940800     -4.173808      7.853219
  C      -5.703905     -3.872241      6.396229
  C      -5.756302     -4.880497      5.424303
  C      -5.545408     -4.586556      4.073307
  C      -5.276628     -3.279459      3.675055
  C      -5.192177     -2.263564      4.637162
  C      -4.969379     -0.857730      4.169882
  O      -5.272272     -0.498345      3.040980
  N      -4.416568      0.023693      5.106840
  C      -3.299674     -0.284682      5.777529
  C      -5.408289     -2.568365      5.985721
  C      -2.055974      7.367430     -0.210146
  C      -1.870732      7.785528      1.255883
  C      -3.156296      7.691852      2.039228
  C      -4.000599      8.799761      2.187360
  C      -5.226301      8.683695      2.850169
  C      -5.631276      7.456056      3.371378
  C      -4.787923      6.342894      3.257033
  C      -5.260879      5.006782      3.761359
  O      -6.356222      4.565075      3.420898
  N      -4.413259      4.301958      4.592442
  C      -3.224841      4.729314      5.057921
  C      -3.560872      6.470035      2.592672
  C     -10.268499     -2.680566      4.984923
  C      -8.801007     -2.575747      4.546794
  C      -8.491319     -1.250100      3.896153
  C      -8.680918     -1.055641      2.521278
  C      -8.455004      0.191376      1.935907
  C      -8.054527      1.278970      2.714406
  C      -7.834074      1.092375      4.080899
  C      -7.517603      2.227202      5.002102
  O      -8.401287      3.006614      5.354214
  N      -6.232327      2.252437      5.549868
  C      -6.087464      2.884283      6.740000
  C      -8.043160     -0.166557      4.658817
  H      -4.154763     -5.394332      8.156590
  H      -3.926835     -3.670058      8.523127
  H      -4.826633     -4.709791      9.658010
  H      -6.650735     -5.010658      7.936876
  H      -6.418485     -3.303494      8.330256
  H      -5.988572     -5.904721      5.727503
  H      -5.609526     -5.381361      3.327745
  H      -5.152236     -3.011816      2.625046
  H      -2.913235     -1.305047      5.928349
  H      -5.395029     -1.764884      6.725577
  H      -1.108522      7.439177     -0.764019
  H      -2.415105      6.329854     -0.277376
  H      -2.795755      8.010048     -0.709250
  H      -1.109227      7.140537      1.723051
  H      -1.488201      8.817239      1.300016
  H      -3.696662      9.764094      1.772269
  H      -5.872613      9.557262      2.954443
  H      -6.597399      7.346851      3.866317
  H      -2.878762      5.772985      5.046740
  H      -2.922234      5.590748      2.472268
  H     -10.944787     -2.572657      4.124184
  H     -10.518295     -1.887575      5.705274
  H     -10.470296     -3.652311      5.460248
  H      -8.567187     -3.390435      3.843683
  H      -8.146322     -2.720237      5.421276
  H      -9.003828     -1.896699      1.902027
  H      -8.596599      0.319950      0.861026
  H      -7.890672      2.260819      2.268273
  H      -6.944041      3.340919      7.256637
  H      -7.865275     -0.300825      5.729680
  N      -3.570596      2.020255      3.454174
  N      -3.297709      2.092370      2.261999
  H      -2.277978      2.081374      2.076098
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.963194437978
  N      -2.664289      0.804347      6.163248
  Mo     -4.054756      2.193817      5.197832
  N      -4.835607      2.898753      7.179635
  C      -4.426910      3.685900      8.317803
  C      -3.285845      3.020481      9.090703
  N      -2.143942      2.721651      8.254112
  C      -1.546757      1.413918      8.295100
  C      -1.429386      0.750420      6.911345
  C      -1.356069      3.818637      7.756173
  C      -1.264812      3.911441      6.211080
  N      -2.536470      3.724790      5.552112
  H      -0.625164      1.230310      6.332902
  H      -1.137034     -0.307338      7.046419
  H      -0.529391      1.432847      8.746618
  H      -2.172780      0.772999      8.932169
  H      -0.859084      4.903912      5.944228
  H      -0.557199      3.163018      5.827871
  H      -1.799715      4.754897      8.127168
  H      -0.314758      3.780229      8.143594
  H      -5.279946      3.867581      8.996777
  H      -4.088638      4.678428      7.965690
  H      -3.650844      2.073414      9.512601
  H      -3.023914      3.677202      9.948703
  C      -4.632716     -4.525959      8.621668
  C      -5.939792     -4.179148      7.895750
  C      -5.715016     -3.876494      6.436471
  C      -5.775902     -4.885565      5.466329
  C      -5.564300     -4.596600      4.114759
  C      -5.286282     -3.292990      3.713399
  C      -5.196566     -2.274748      4.672363
  C      -4.964942     -0.872219      4.198240
  O      -5.255885     -0.520880      3.064402
  N      -4.415348      0.017513      5.133263
  C      -3.290951     -0.287299      5.792017
  C      -5.414642     -2.573759      6.022474
  C      -2.109399      7.337725     -0.234690
  C      -1.906712      7.759097      1.227531
  C      -3.181409      7.668937      2.028525
  C      -4.018031      8.780659      2.189173
  C      -5.234429      8.670487      2.869159
  C      -5.637059      7.444886      3.396103
  C      -4.800823      6.327735      3.270047
  C      -5.276205      4.996834      3.786983
  O      -6.376546      4.559172      3.458015
  N      -4.425130      4.292359      4.615971
  C      -3.227679      4.720495      5.059798
  C      -3.583337      6.448582      2.587549
  C     -10.297942     -2.671892      4.864571
  C      -8.824192     -2.562475      4.452273
  C      -8.498355     -1.223892      3.836326
  C      -8.660719     -0.997217      2.463142
  C      -8.408636      0.259581      1.910527
  C      -8.008963      1.324796      2.719870
  C      -7.822309      1.106964      4.086034
  C      -7.511285      2.212587      5.044563
  O      -8.402032      2.970601      5.424274
  N      -6.226215      2.235737      5.590067
  C      -6.075129      2.860830      6.782933
  C      -8.057816     -0.161484      4.631534
  H      -4.160832     -5.414214      8.176909
  H      -3.915713     -3.694103      8.546287
  H      -4.811113     -4.729778      9.687298
  H      -6.654857     -5.010816      7.986363
  H      -6.405783     -3.306414      8.379615
  H      -6.012426     -5.907668      5.772818
  H      -5.633994     -5.393174      3.371828
  H      -5.159577     -3.030200      2.662497
  H      -2.894762     -1.305639      5.930891
  H      -5.394886     -1.767799      6.759031
  H      -1.168681      7.409651     -0.799581
  H      -2.468153      6.300144     -0.298043
  H      -2.855399      7.978789     -0.726269
  H      -1.138651      7.116671      1.687434
  H      -1.523129      8.790678      1.263246
  H      -3.715325      9.743414      1.769967
  H      -5.874824      9.547076      2.982594
  H      -6.596210      7.340984      3.905240
  H      -2.880449      5.763636      5.037821
  H      -2.950270      5.566660      2.458067
  H     -10.960109     -2.541951      3.996088
  H     -10.556981     -1.894296      5.598099
  H     -10.511731     -3.652783      5.314767
  H      -8.579974     -3.362116      3.735582
  H      -8.182396     -2.726791      5.332655
  H      -8.980211     -1.820343      1.818882
  H      -8.526620      0.413679      0.836305
  H      -7.820887      2.312587      2.297485
  H      -6.930949      3.302955      7.313159
  H      -7.903355     -0.321100      5.702344
  N      -3.569852      2.015473      3.473636
  N      -3.278560      2.100082      2.285940
  H      -2.257892      2.073623      2.111147
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.963852781706
  N      -2.647422      0.793300      6.174192
  Mo     -4.045529      2.181418      5.223498
  N      -4.801835      2.883482      7.214783
  C      -4.376491      3.670204      8.346721
  C      -3.217439      3.012959      9.099373
  N      -2.087856      2.719524      8.243988
  C      -1.486406      1.413715      8.277794
  C      -1.397477      0.743499      6.894978
  C      -1.314066      3.820432      7.732915
  C      -1.240718      3.908528      6.186541
  N      -2.520703      3.714637      5.546163
  H      -0.607409      1.222906      6.296932
  H      -1.099061     -0.312817      7.030662
  H      -0.459177      1.436389      8.706121
  H      -2.096726      0.774522      8.931451
  H      -0.842175      4.901947      5.912482
  H      -0.534909      3.161693      5.796761
  H      -1.763255      4.754625      8.102485
  H      -0.268900      3.793700      8.110942
  H      -5.218745      3.846460      9.040464
  H      -4.050020      4.665279      7.989964
  H      -3.570130      2.064730      9.529084
  H      -2.943379      3.672295      9.951176
  C      -4.697005     -4.468983      8.688937
  C      -5.996619     -4.138365      7.942531
  C      -5.754556     -3.856427      6.482630
  C      -5.809894     -4.876086      5.523442
  C      -5.576818     -4.603927      4.171726
  C      -5.284876     -3.306898      3.759385
  C      -5.204367     -2.278673      4.708227
  C      -4.961066     -0.880627      4.231851
  O      -5.243689     -0.528119      3.096732
  N      -4.415190      0.008086      5.172952
  C      -3.280580     -0.297782      5.814433
  C      -5.441192     -2.561143      6.058315
  C      -2.194180      7.297429     -0.251371
  C      -1.975727      7.741217      1.201809
  C      -3.237382      7.648334      2.022759
  C      -4.077292      8.756516      2.190147
  C      -5.282876      8.643687      2.888360
  C      -5.670794      7.419017      3.427603
  C      -4.830606      6.305421      3.295609
  C      -5.294174      4.977289      3.829102
  O      -6.401184      4.538124      3.523876
  N      -4.428743      4.276189      4.646043
  C      -3.223975      4.707003      5.066143
  C      -3.623870      6.428673      2.594709
  C     -10.294425     -2.674732      4.689823
  C      -8.811263     -2.556504      4.315828
  C      -8.466919     -1.196378      3.757367
  C      -8.590616     -0.920106      2.389026
  C      -8.315389      0.353616      1.887781
  C      -7.929229      1.386640      2.744088
  C      -7.788624      1.121215      4.106688
  C      -7.501405      2.190183      5.114325
  O      -8.410479      2.901097      5.539381
  N      -6.209097      2.232254      5.639113
  C      -6.045945      2.851436      6.833342
  C      -8.048717     -0.163414      4.602007
  H      -4.216284     -5.361033      8.261590
  H      -3.982189     -3.634863      8.610756
  H      -4.887301     -4.659384      9.754913
  H      -6.708850     -4.971907      8.036428
  H      -6.472189     -3.260772      8.407967
  H      -6.056853     -5.893066      5.838498
  H      -5.639397     -5.409049      3.437477
  H      -5.136968     -3.059253      2.707578
  H      -2.881210     -1.316003      5.944802
  H      -5.424309     -1.746822      6.785535
  H      -1.262539      7.372918     -0.830550
  H      -2.541336      6.255093     -0.295685
  H      -2.954662      7.923112     -0.740515
  H      -1.193498      7.114426      1.659428
  H      -1.604161      8.777643      1.217387
  H      -3.785763      9.718337      1.761086
  H      -5.926467      9.517342      3.006095
  H      -6.621791      7.312356      3.951236
  H      -2.879736      5.751109      5.034739
  H      -2.988392      5.549310      2.460007
  H     -10.935065     -2.507449      3.811702
  H     -10.566608     -1.924290      5.446404
  H     -10.523683     -3.670887      5.096628
  H      -8.553703     -3.329190      3.574431
  H      -8.190042     -2.756904      5.204470
  H      -8.896742     -1.717808      1.707428
  H      -8.401092      0.545842      0.816704
  H      -7.717075      2.385850      2.362134
  H      -6.895222      3.292403      7.374666
  H      -7.927557     -0.359967      5.670862
  N      -3.588768      1.998456      3.490395
  N      -3.314492      2.086950      2.298854
  H      -2.298015      2.020339      2.107759
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.964430518026
  N      -2.629080      0.788207      6.191969
  Mo     -4.034058      2.172198      5.251563
  N      -4.768294      2.870571      7.251209
  C      -4.330780      3.659670      8.376914
  C      -3.154320      3.013196      9.111777
  N      -2.036173      2.725471      8.239313
  C      -1.427299      1.422882      8.266677
  C      -1.364510      0.745612      6.885652
  C      -1.277200      3.831028      7.716289
  C      -1.217886      3.911940      6.169125
  N      -2.504162      3.708819      5.544105
  H      -0.589588      1.225999      6.268874
  H      -1.058118     -0.308567      7.020848
  H      -0.391079      1.453038      8.672211
  H      -2.019895      0.784162      8.936814
  H      -0.827093      4.906177      5.886936
  H      -0.512046      3.166984      5.775673
  H      -1.734854      4.762436      8.082509
  H      -0.229156      3.818536      8.087322
  H      -5.163654      3.829234      9.083557
  H      -4.018025      4.657491      8.015191
  H      -3.493133      2.064052      9.550535
  H      -2.870634      3.677336      9.956477
  C      -4.763305     -4.441253      8.741955
  C      -6.053835     -4.113328      7.978756
  C      -5.793722     -3.843328      6.520002
  C      -5.844105     -4.869123      5.567057
  C      -5.587611     -4.608678      4.217196
  C      -5.278055     -3.317254      3.800347
  C      -5.204671     -2.283143      4.743211
  C      -4.947037     -0.889324      4.264970
  O      -5.213251     -0.538230      3.125954
  N      -4.407720      0.000174      5.212269
  C      -3.263907     -0.303999      5.838759
  C      -5.464013     -2.553761      6.091575
  C      -2.292949      7.249529     -0.281192
  C      -2.049439      7.713004      1.161751
  C      -3.293757      7.622248      2.008945
  C      -4.131997      8.729980      2.187319
  C      -5.323132      8.619157      2.910172
  C      -5.697706      7.396886      3.463745
  C      -4.858218      6.283876      3.321287
  C      -5.310660      4.959593      3.872875
  O      -6.424828      4.520062      3.593967
  N      -4.430997      4.263536      4.678915
  C      -3.218761      4.697537      5.074119
  C      -3.666024      6.404956      2.595654
  C     -10.303451     -2.662168      4.521002
  C      -8.809857     -2.541424      4.192564
  C      -8.442322     -1.166148      3.687261
  C      -8.518364     -0.847142      2.324637
  C      -8.212265      0.437716      1.871731
  C      -7.841017      1.439660      2.770792
  C      -7.754766      1.132903      4.128751
  C      -7.485788      2.164452      5.180233
  O      -8.409131      2.830927      5.645377
  N      -6.189319      2.220081      5.690225
  C      -6.016803      2.836013      6.884936
  C      -8.047609     -0.162203      4.576770
  H      -4.279998     -5.337275      8.325850
  H      -4.045470     -3.609291      8.666021
  H      -4.965831     -4.624141      9.806990
  H      -6.768164     -4.945256      8.071157
  H      -6.532843     -3.231376      8.432303
  H      -6.104030     -5.881766      5.885708
  H      -5.645289     -5.418766      3.488012
  H      -5.109845     -3.079721      2.749235
  H      -2.858805     -1.321357      5.958697
  H      -5.449809     -1.733997      6.812631
  H      -1.373337      7.324921     -0.879314
  H      -2.632934      6.204244     -0.306313
  H      -3.067552      7.863664     -0.762813
  H      -1.253577      7.097871      1.611728
  H      -1.685393      8.752214      1.156734
  H      -3.850743      9.689736      1.746870
  H      -5.965940      9.492332      3.035709
  H      -6.637860      7.291274      4.006839
  H      -2.877714      5.742477      5.032983
  H      -3.032045      5.525796      2.452704
  H     -10.917695     -2.461740      3.631013
  H     -10.592313     -1.934620      5.293592
  H     -10.550603     -3.669309      4.888389
  H      -8.535523     -3.291441      3.434005
  H      -8.214447     -2.773379      5.091760
  H      -8.809463     -1.620330      1.608994
  H      -8.258892      0.662922      0.804654
  H      -7.599277      2.445773      2.426513
  H      -6.861516      3.272826      7.436418
  H      -7.966308     -0.391408      5.642935
  N      -3.596485      1.986083      3.513530
  N      -3.326682      2.078352      2.321381
  H      -2.312740      1.987962      2.125053
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.964933044645
  N      -2.617391      0.785798      6.207309
  Mo     -4.027008      2.166919      5.274884
  N      -4.740148      2.866302      7.280492
  C      -4.291835      3.657651      8.400375
  C      -3.101015      3.019545      9.119544
  N      -1.993408      2.734939      8.232321
  C      -1.378689      1.434845      8.254716
  C      -1.340006      0.749633      6.876423
  C      -1.246835      3.843031      7.697070
  C      -1.199783      3.915269      6.149234
  N      -2.491595      3.705148      5.538066
  H      -0.578944      1.229712      6.242343
  H      -1.026833     -0.302452      7.011692
  H      -0.334824      1.471622      8.639441
  H      -1.955037      0.797494      8.940117
  H      -0.814423      4.909217      5.858623
  H      -0.495025      3.170340      5.753636
  H      -1.710868      4.772876      8.059257
  H      -0.196338      3.842608      8.061526
  H      -5.116091      3.822454      9.118169
  H      -3.990525      4.657433      8.034142
  H      -3.428432      2.070128      9.566220
  H      -2.808519      3.687910      9.957790
  C      -4.809152     -4.427815      8.786344
  C      -6.095390     -4.098875      8.016522
  C      -5.827718     -3.834166      6.557951
  C      -5.880544     -4.862462      5.607777
  C      -5.611673     -4.608906      4.259025
  C      -5.287938     -3.321762      3.840067
  C      -5.213799     -2.284905      4.779665
  C      -4.943762     -0.894729      4.299079
  O      -5.196396     -0.546272      3.156599
  N      -4.406996     -0.003754      5.249141
  C      -3.255200     -0.307123      5.861432
  C      -5.485042     -2.548414      6.127452
  C      -2.377996      7.208819     -0.305633
  C      -2.110120      7.686652      1.128209
  C      -3.338560      7.600918      1.998774
  C      -4.171319      8.710864      2.188603
  C      -5.349177      8.605083      2.933611
  C      -5.715471      7.385599      3.498431
  C      -4.880593      6.270412      3.344784
  C      -5.326343      4.950656      3.911898
  O      -6.448674      4.515452      3.658947
  N      -4.434535      4.255941      4.705443
  C      -3.215220      4.691200      5.077191
  C      -3.701749      6.386363      2.597040
  C     -10.310522     -2.650959      4.361152
  C      -8.806841     -2.531219      4.082504
  C      -8.415478     -1.145359      3.626667
  C      -8.441663     -0.790386      2.271195
  C      -8.108158      0.502475      1.863229
  C      -7.756398      1.476592      2.800062
  C      -7.724393      1.134878      4.151789
  C      -7.474399      2.132650      5.240687
  O      -8.412097      2.749534      5.744564
  N      -6.173111      2.212398      5.732841
  C      -5.992538      2.826909      6.927763
  C      -8.047478     -0.167638      4.555846
  H      -4.326465     -5.326173      8.374542
  H      -4.088784     -3.598159      8.711444
  H      -5.016861     -4.607508      9.850912
  H      -6.811194     -4.929695      8.109137
  H      -6.574521     -3.214574      8.465319
  H      -6.151029     -5.871846      5.927976
  H      -5.670504     -5.421223      3.532413
  H      -5.108834     -3.090416      2.789351
  H      -2.846906     -1.324243      5.973264
  H      -5.467541     -1.725995      6.845310
  H      -1.469422      7.281428     -0.920708
  H      -2.715197      6.162432     -0.315064
  H      -3.162959      7.816266     -0.778902
  H      -1.304225      7.078429      1.569704
  H      -1.749559      8.726872      1.106594
  H      -3.896312      9.668351      1.739344
  H      -5.988006      9.479921      3.067641
  H      -6.645556      7.283420      4.059211
  H      -2.876379      5.736584      5.027680
  H      -3.071991      5.505523      2.445978
  H     -10.895327     -2.421804      3.458311
  H     -10.618888     -1.942810      5.144162
  H     -10.575433     -3.666002      4.692629
  H      -8.513428     -3.261907      3.312253
  H      -8.241059     -2.791305      4.993132
  H      -8.714476     -1.541682      1.525610
  H      -8.115338      0.755798      0.801456
  H      -7.489328      2.487527      2.490738
  H      -6.833849      3.257739      7.488786
  H      -8.007548     -0.424759      5.618037
  N      -3.610452      1.976348      3.531834
  N      -3.350537      2.072375      2.337677
  H      -2.342622      1.945538      2.129584
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.965412134256
  N      -2.596751      0.778299      6.217425
  Mo     -4.010981      2.155411      5.291012
  N      -4.709437      2.847908      7.300972
  C      -4.253723      3.641472      8.416593
  C      -3.048950      3.013180      9.121355
  N      -1.949905      2.736159      8.221201
  C      -1.325388      1.440478      8.238932
  C      -1.307791      0.748791      6.863086
  C      -1.217003      3.849844      7.679110
  C      -1.179196      3.917371      6.130994
  N      -2.474653      3.698456      5.530421
  H      -0.560973      1.230333      6.213324
  H      -0.986923     -0.301252      6.997628
  H      -0.275024      1.486576      8.604085
  H      -1.884368      0.802331      8.937801
  H      -0.801384      4.912841      5.835766
  H      -0.472880      3.175095      5.733062
  H      -1.690286      4.776088      8.038529
  H      -0.165085      3.862535      8.039313
  H      -5.070467      3.798847      9.144563
  H      -3.965216      4.643994      8.047426
  H      -3.363955      2.061888      9.572836
  H      -2.751395      3.685066      9.954840
  C      -4.886372     -4.373451      8.847052
  C      -6.158638     -4.057652      8.048716
  C      -5.862507     -3.814842      6.592163
  C      -5.898591     -4.855951      5.655051
  C      -5.597851     -4.621952      4.309347
  C      -5.260041     -3.341732      3.880139
  C      -5.205012     -2.292536      4.807088
  C      -4.920810     -0.909066      4.318657
  O      -5.153893     -0.567300      3.170372
  N      -4.391348     -0.015370      5.272836
  C      -3.233586     -0.316063      5.874882
  C      -5.506207     -2.536684      6.151974
  C      -2.472517      7.186693     -0.330137
  C      -2.174500      7.668304      1.096555
  C      -3.384040      7.584048      1.993394
  C      -4.209677      8.695810      2.202756
  C      -5.371588      8.592036      2.972674
  C      -5.728474      7.372784      3.543655
  C      -4.899616      6.255673      3.370987
  C      -5.336809      4.938078      3.949169
  O      -6.466844      4.507797      3.721841
  N      -4.432864      4.243433      4.728490
  C      -3.208508      4.681524      5.080182
  C      -3.736927      6.369431      2.598088
  C     -10.326747     -2.635726      4.217307
  C      -8.816268     -2.521957      3.974775
  C      -8.403007     -1.127793      3.565684
  C      -8.387998     -0.737821      2.219683
  C      -8.026694      0.560329      1.854665
  C      -7.683347      1.504377      2.825078
  C      -7.698588      1.129030      4.168052
  C      -7.458604      2.090878      5.291773
  O      -8.405113      2.659783      5.834876
  N      -6.153380      2.188123      5.766989
  C      -5.965296      2.799877      6.962193
  C      -8.054211     -0.177570      4.529860
  H      -4.395278     -5.276982      8.456982
  H      -4.165443     -3.543682      8.773721
  H      -5.113855     -4.538329      9.909980
  H      -6.874653     -4.888333      8.140812
  H      -6.646844     -3.167235      8.475086
  H      -6.179539     -5.860005      5.982944
  H      -5.642172     -5.444288      3.593046
  H      -5.053061     -3.126706      2.831063
  H      -2.819988     -1.332156      5.977211
  H      -5.500033     -1.704101      6.858224
  H      -1.577261      7.258503     -0.964514
  H      -2.809159      6.140156     -0.329503
  H      -3.267802      7.792662     -0.787815
  H      -1.358801      7.061897      1.522282
  H      -1.815945      8.708935      1.064532
  H      -3.941840      9.653113      1.748772
  H      -6.005307      9.468217      3.121458
  H      -6.646279      7.271706      4.124499
  H      -2.874791      5.728444      5.026437
  H      -3.112694      5.487185      2.432832
  H     -10.889169     -2.376179      3.308454
  H     -10.645884     -1.946532      5.012824
  H     -10.607822     -3.657013      4.514481
  H      -8.512723     -3.233610      3.190681
  H      -8.273008     -2.811966      4.890349
  H      -8.649321     -1.466046      1.447513
  H      -8.001667      0.840983      0.800026
  H      -7.390295      2.517818      2.549824
  H      -6.804024      3.221593      7.533871
  H      -8.050558     -0.461011      5.586118
  N      -3.609279      1.964700      3.543688
  N      -3.356229      2.067259      2.348855
  H      -2.351613      1.926275      2.133523
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.965882359667
  N      -2.583866      0.775541      6.228940
  Mo     -4.000956      2.149739      5.306891
  N      -4.683900      2.843362      7.320025
  C      -4.220764      3.639095      8.430970
  C      -3.004570      3.018291      9.123098
  N      -1.913767      2.744413      8.211680
  C      -1.282697      1.451664      8.225886
  C      -1.284794      0.752276      6.853470
  C      -1.191960      3.860527      7.659938
  C      -1.162386      3.919961      6.111471
  N      -2.461446      3.694742      5.521078
  H      -0.550646      1.233523      6.189152
  H      -0.957494     -0.295650      6.988201
  H      -0.226675      1.504990      8.573110
  H      -1.826380      0.814536      8.937645
  H      -0.789071      4.915138      5.809552
  H      -0.456298      3.177666      5.713053
  H      -1.671939      4.785007      8.015036
  H      -0.138669      3.884558      8.015740
  H      -5.030566      3.791905      9.167604
  H      -3.942320      4.643329      8.058607
  H      -3.309879      2.066560      9.580216
  H      -2.701045      3.693709      9.951524
  C      -4.934385     -4.353907      8.890149
  C      -6.200692     -4.037779      8.082578
  C      -5.894533     -3.803243      6.626440
  C      -5.932237     -4.848465      5.693882
  C      -5.618925     -4.623683      4.349467
  C      -5.267304     -3.348525      3.916538
  C      -5.211318     -2.295111      4.838497
  C      -4.912903     -0.916640      4.345341
  O      -5.131853     -0.579650      3.193251
  N      -4.385807     -0.020498      5.300981
  C      -3.222287     -0.319848      5.891754
  C      -5.524757     -2.529868      6.182606
  C      -2.555921      7.161917     -0.351011
  C      -2.230933      7.649416      1.067751
  C      -3.423234      7.569583      1.987826
  C      -4.240082      8.684727      2.213072
  C      -5.387335      8.585931      3.005301
  C      -5.737839      7.368259      3.583302
  C      -4.916844      6.247656      3.395014
  C      -5.348679      4.933690      3.985204
  O      -6.486612      4.510697      3.784012
  N      -4.433377      4.236728      4.748703
  C      -3.203273      4.675670      5.080162
  C      -3.768953      6.356341      2.599708
  C     -10.338234     -2.618377      4.077273
  C      -8.820332     -2.514390      3.881070
  C      -8.381780     -1.116339      3.514429
  C      -8.314333     -0.700356      2.177966
  C      -7.922518      0.599202      1.852216
  C      -7.597251      1.518276      2.852541
  C      -7.668835      1.117868      4.186442
  C      -7.444017      2.048526      5.339915
  O      -8.400633      2.564107      5.917987
  N      -6.135423      2.177113      5.796764
  C      -5.942529      2.788562      6.991985
  C      -8.058599     -0.189228      4.509368
  H      -4.444009     -5.260795      8.506982
  H      -4.210319     -3.527024      8.817606
  H      -5.168975     -4.513348      9.952365
  H      -6.919181     -4.866445      8.175515
  H      -6.688743     -3.143791      8.501577
  H      -6.223957     -5.848588      6.024393
  H      -5.664288     -5.449344      3.637041
  H      -5.050064     -3.141155      2.867963
  H      -2.806153     -1.335653      5.987457
  H      -5.515903     -1.693514      6.884309
  H      -1.672702      7.230709     -1.002371
  H      -2.893055      6.115649     -0.339642
  H      -3.359407      7.766511     -0.796042
  H      -1.407282      7.044848      1.480639
  H      -1.873141      8.689915      1.024465
  H      -3.976938      9.640818      1.753777
  H      -6.014448      9.464745      3.166175
  H      -6.644403      7.270627      4.182104
  H      -2.872614      5.723366      5.021774
  H      -3.151339      5.471608      2.423153
  H     -10.871234     -2.333759      3.158222
  H     -10.673910     -1.943124      4.877950
  H     -10.637582     -3.642875      4.343953
  H      -8.500743     -3.212184      3.090848
  H      -8.306619     -2.828600      4.805493
  H      -8.557197     -1.409650      1.382473
  H      -7.856371      0.900220      0.804964
  H      -7.276406      2.531101      2.608524
  H      -6.779484      3.202462      7.571688
  H      -8.097840     -0.492872      5.559236
  N      -3.618567      1.956058      3.555425
  N      -3.378451      2.064029      2.358258
  H      -2.382571      1.888334      2.127749
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.966370243309
  N      -2.569343      0.772992      6.239221
  Mo     -3.989949      2.143767      5.321730
  N      -4.658170      2.837042      7.338151
  C      -4.188377      3.635112      8.444527
  C      -2.960538      3.022409      9.123704
  N      -1.877925      2.752400      8.201190
  C      -1.239716      1.462872      8.211645
  C      -1.260725      0.756148      6.842784
  C      -1.167694      3.871443      7.640592
  C      -1.146133      3.923415      6.091916
  N      -2.448518      3.691502      5.511424
  H      -0.539425      1.237483      6.164556
  H      -0.926795     -0.289667      6.977274
  H      -0.178518      1.523823      8.541139
  H      -1.767810      0.826473      8.935698
  H      -0.777820      4.918583      5.783834
  H      -0.439842      3.181629      5.692828
  H      -1.654820      4.793662      7.991841
  H      -0.113195      3.907089      7.992047
  H      -4.991201      3.782331      9.189877
  H      -3.920921      4.641346      8.069423
  H      -3.255586      2.069991      9.586052
  H      -2.651577      3.701324      9.947200
  C      -4.988538     -4.327881      8.932547
  C      -6.247073     -4.012611      8.112546
  C      -5.927408     -3.789050      6.657473
  C      -5.964931     -4.839577      5.730793
  C      -5.635952     -4.625889      4.388276
  C      -5.269398     -3.356473      3.951035
  C      -5.214532     -2.297818      4.866929
  C      -4.900977     -0.924900      4.369066
  O      -5.104277     -0.593029      3.213017
  N      -4.377492     -0.026390      5.326950
  C      -3.208448     -0.323724      5.906694
  C      -5.542905     -2.521430      6.209503
  C      -2.639055      7.136174     -0.369280
  C      -2.287945      7.630492      1.040858
  C      -3.462878      7.555254      1.983439
  C      -4.270868      8.673734      2.223604
  C      -5.403214      8.580083      3.037589
  C      -5.747202      7.364189      3.622946
  C      -4.934214      6.240121      3.419913
  C      -5.360620      4.929863      4.022103
  O      -6.505831      4.514407      3.846961
  N      -4.434001      4.229997      4.768840
  C      -3.198664      4.670206      5.080703
  C      -3.801323      6.343582      2.602800
  C     -10.350102     -2.596811      3.942507
  C      -8.826427     -2.506715      3.788752
  C      -8.361767     -1.106651      3.464547
  C      -8.242763     -0.665617      2.139823
  C      -7.818953      0.633182      1.854034
  C      -7.509230      1.525898      2.882920
  C      -7.636955      1.101798      4.205244
  C      -7.426546      1.999632      5.387668
  O      -8.391128      2.457241      6.000805
  N      -6.115993      2.163130      5.825715
  C      -5.919323      2.774095      7.021029
  C      -8.062488     -0.203441      4.488301
  H      -4.498366     -5.238859      8.558906
  H      -4.260946     -3.504078      8.860881
  H      -5.232485     -4.479959      9.993737
  H      -6.968634     -4.838682      8.205937
  H      -6.735528     -3.114209      8.521507
  H      -6.268273     -5.835193      6.064454
  H      -5.680752     -5.455753      3.680695
  H      -5.039249     -3.158115      2.903441
  H      -2.789130     -1.338956      5.995415
  H      -5.532768     -1.680473      6.905625
  H      -1.767963      7.201753     -1.037093
  H      -2.976111      6.090119     -0.346647
  H      -3.450541      7.738903     -0.802184
  H      -1.456529      7.028219      1.441393
  H      -1.931513      8.670910      0.985847
  H      -4.012542      9.628448      1.758708
  H      -6.023676      9.461483      3.209790
  H      -6.642371      7.270106      4.239192
  H      -2.871658      5.718893      5.018653
  H      -3.190409      5.456364      2.415618
  H     -10.854766     -2.285399      3.016172
  H     -10.699127     -1.935285      4.748927
  H     -10.668439     -3.623185      4.178141
  H      -8.493927     -3.191025      2.992013
  H      -8.340748     -2.846350      4.719309
  H      -8.468752     -1.355177      1.322294
  H      -7.712298      0.953720      0.815933
  H      -7.159476      2.536156      2.670887
  H      -6.754909      3.178830      7.608920
  H      -8.144846     -0.526124      5.529904
  N      -3.626594      1.948263      3.566128
  N      -3.399686      2.062609      2.366864
  H      -2.413520      1.855334      2.120728
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.966852246023
  N      -2.554603      0.770781      6.249207
  Mo     -3.978469      2.137941      5.335465
  N      -4.633809      2.830654      7.354726
  C      -4.158325      3.631195      8.456775
  C      -2.919525      3.026612      9.123745
  N      -1.844513      2.760479      8.191068
  C      -1.199230      1.474160      8.198198
  C      -1.237419      0.760306      6.833064
  C      -1.145337      3.882379      7.622445
  C      -1.130744      3.927185      6.073648
  N      -2.435936      3.688633      5.502077
  H      -0.528421      1.241774      6.142043
  H      -0.896984     -0.283389      6.967243
  H      -0.133593      1.542661      8.511152
  H      -1.712451      0.838517      8.933515
  H      -0.767310      4.922360      5.759814
  H      -0.423947      3.186032      5.674239
  H      -1.639547      4.802243      7.969948
  H      -0.089955      3.929255      7.970119
  H      -4.954541      3.772819      9.210238
  H      -3.901688      4.639347      8.079192
  H      -3.204567      2.073503      9.590878
  H      -2.605902      3.708944      9.942585
  C      -5.041882     -4.301061      8.972963
  C      -6.292479     -3.986510      8.140594
  C      -5.959354     -3.774313      6.686773
  C      -5.996849     -4.830227      5.766171
  C      -5.652070     -4.628002      4.425815
  C      -5.270389     -3.364584      3.984339
  C      -5.216834     -2.300530      4.893948
  C      -4.888007     -0.933450      4.391285
  O      -5.075029     -0.607402      3.231197
  N      -4.367951     -0.032342      5.351057
  C      -3.193851     -0.327383      5.920525
  C      -5.560080     -2.512703      6.234728
  C      -2.720273      7.110593     -0.386644
  C      -2.343376      7.611451      1.014474
  C      -3.500741      7.541176      1.978962
  C      -4.299287      8.663228      2.233550
  C      -5.416437      8.575128      3.068826
  C      -5.754233      7.361178      3.661512
  C      -4.949866      6.233399      3.444193
  C      -5.371254      4.926907      4.058012
  O      -6.523324      4.519745      3.908897
  N      -4.434028      4.223546      4.787819
  C      -3.194089      4.665115      5.081367
  C      -3.832245      6.331243      2.605744
  C     -10.359239     -2.573164      3.813533
  C      -8.831401     -2.498727      3.697435
  C      -8.341964     -1.097915      3.415819
  C      -8.176450     -0.631955      2.104765
  C      -7.723662      0.665163      1.859170
  C      -7.427048      1.530376      2.915113
  C      -7.605616      1.082954      4.223795
  C      -7.407750      1.946937      5.433641
  O      -8.377188      2.343758      6.081159
  N      -6.096847      2.148226      5.852548
  C      -5.897144      2.758370      7.048155
  C      -8.064380     -0.219274      4.466495
  H      -4.552259     -5.216244      8.609012
  H      -4.310574     -3.480562      8.902048
  H      -5.295134     -4.445497     10.033027
  H      -7.017378     -4.809671      8.234507
  H      -6.780960     -3.083564      8.539350
  H      -6.311815     -5.821153      6.102972
  H      -5.696158     -5.462172      3.723277
  H      -5.026743     -3.175576      2.938051
  H      -2.771261     -1.341919      6.002535
  H      -5.548625     -1.667166      6.925205
  H      -1.861440      7.172645     -1.070456
  H      -3.057382      6.064923     -0.352955
  H      -3.539221      7.711800     -0.807434
  H      -1.504684      7.011160      1.402636
  H      -1.988183      8.651611      0.947940
  H      -4.045540      9.616420      1.763050
  H      -6.029788      9.459289      3.251975
  H      -6.637833      7.270978      4.294767
  H      -2.870921      5.714863      5.016497
  H      -3.228473      5.441365      2.408277
  H     -10.837724     -2.234036      2.883055
  H     -10.719084     -1.925875      4.626709
  H     -10.695735     -3.600476      4.017646
  H      -8.488525     -3.169116      2.893230
  H      -8.371605     -2.864783      4.631145
  H      -8.387846     -1.300986      1.266539
  H      -7.581026      1.005294      0.831676
  H      -7.051748      2.537507      2.735098
  H      -6.731705      3.152918      7.644218
  H      -8.186650     -0.560474      5.498143
  N      -3.632829      1.941395      3.576191
  N      -3.418466      2.062672      2.375146
  H      -2.443803      1.822611      2.113198
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.967344720778
  N      -2.541035      0.768380      6.257782
  Mo     -3.967536      2.131958      5.346469
  N      -4.612055      2.823615      7.367974
  C      -4.131890      3.626560      8.466200
  C      -2.883272      3.029585      9.122143
  N      -1.815054      2.767508      8.180409
  C      -1.162526      1.484523      8.184661
  C      -1.216083      0.763978      6.823241
  C      -1.126072      3.892225      7.605027
  C      -1.117198      3.930487      6.056156
  N      -2.424558      3.685682      5.492054
  H      -0.518793      1.245637      6.120498
  H      -0.869290     -0.277616      6.956849
  H      -0.093212      1.560643      8.482520
  H      -1.661697      0.849396      8.930015
  H      -0.758292      4.925706      5.737291
  H      -0.409615      3.190042      5.656820
  H      -1.627049      4.809714      7.949073
  H      -0.070132      3.949503      7.949610
  H      -4.922005      3.762900      9.227005
  H      -3.885344      4.636436      8.086453
  H      -3.158953      2.075669      9.593170
  H      -2.566048      3.715010      9.936968
  C      -5.089692     -4.272645      9.013997
  C      -6.332935     -3.960432      8.169765
  C      -5.987564     -3.760165      6.716969
  C      -6.024052     -4.822278      5.803407
  C      -5.664800     -4.632241      4.465045
  C      -5.270185     -3.374764      4.018134
  C      -5.219012     -2.304334      4.920326
  C      -4.876070     -0.943533      4.411123
  O      -5.047437     -0.625093      3.246799
  N      -4.358265     -0.038943      5.371153
  C      -3.179638     -0.331300      5.931505
  C      -5.575903     -2.504400      6.259546
  C      -2.795088      7.088090     -0.401571
  C      -2.393655      7.593086      0.991209
  C      -3.534438      7.528041      1.975661
  C      -4.322835      8.654044      2.244006
  C      -5.425394      8.571822      3.098994
  C      -5.758375      7.359770      3.698014
  C      -4.963446      6.227877      3.466926
  C      -5.380678      4.924971      4.091207
  O      -6.538880      4.526433      3.966726
  N      -4.433901      4.217344      4.804017
  C      -3.190139      4.660185      5.080985
  C      -3.860473      6.319793      2.608774
  C     -10.365144     -2.550497      3.690794
  C      -8.834550     -2.489785      3.607101
  C      -8.324734     -1.088555      3.367853
  C      -8.120474     -0.597080      2.071749
  C      -7.645009      0.698653      1.865697
  C      -7.359134      1.535483      2.947091
  C      -7.579663      1.063934      4.240956
  C      -7.389875      1.893177      5.476144
  O      -8.359691      2.228887      6.157576
  N      -6.079941      2.132355      5.875425
  C      -5.877243      2.740845      7.071646
  C      -8.066321     -0.235127      4.443691
  H      -4.599958     -5.191634      8.659955
  H      -4.355580     -3.454782      8.943332
  H      -5.351695     -4.409223     10.072956
  H      -7.060291     -4.781329      8.265159
  H      -6.821898     -3.053229      8.558050
  H      -6.348825     -5.808626      6.144230
  H      -5.707259     -5.471382      3.768373
  H      -5.013420     -3.195876      2.973201
  H      -2.753679     -1.345035      6.006952
  H      -5.563906     -1.653813      6.943749
  H      -1.947847      7.146250     -1.099996
  H      -3.133532      6.043256     -0.358517
  H      -3.619921      7.689486     -0.810397
  H      -1.549206      6.993095      1.367138
  H      -2.038465      8.632568      0.915052
  H      -4.072556      9.605772      1.768739
  H      -6.030993      9.459055      3.292702
  H      -6.630820      7.273749      4.347075
  H      -2.870976      5.711087      5.014499
  H      -3.264233      5.427010      2.401742
  H     -10.820935     -2.184821      2.758962
  H     -10.734655     -1.918294      4.511445
  H     -10.716398     -3.578510      3.864042
  H      -8.482527     -3.145141      2.794461
  H      -8.397715     -2.881960      4.541122
  H      -8.319426     -1.245094      1.214189
  H      -7.473295      1.059149      0.849662
  H      -6.963955      2.539953      2.798638
  H      -6.710898      3.124355      7.676054
  H      -8.222295     -0.594986      5.464283
  N      -3.636755      1.935399      3.584343
  N      -3.432849      2.064107      2.382069
  H      -2.471441      1.789816      2.105304
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.967841365523
  N      -2.525144      0.767311      6.265922
  Mo     -3.955191      2.126348      5.356826
  N      -4.590461      2.816708      7.380295
  C      -4.106561      3.622555      8.474679
  C      -2.848545      3.033682      9.120490
  N      -1.786426      2.775724      8.170609
  C      -1.126414      1.496266      8.172190
  C      -1.193311      0.769498      6.814399
  C      -1.107692      3.903332      7.588830
  C      -1.104021      3.935319      6.039939
  N      -2.413120      3.683951      5.482632
  H      -0.507236      1.251762      6.101080
  H      -0.839963     -0.269869      6.947328
  H      -0.054030      1.580126      8.456209
  H      -1.612251      0.861385      8.926509
  H      -0.749774      4.930680      5.716334
  H      -0.395293      3.195854      5.640829
  H      -1.615530      4.818216      7.929723
  H      -0.051334      3.971001      7.930440
  H      -4.890986      3.753453      9.242276
  H      -3.870141      4.634096      8.092876
  H      -3.114929      2.079028      9.595313
  H      -2.528529      3.722380      9.931443
  C      -5.136941     -4.248370      9.051373
  C      -6.372075     -3.935439      8.195502
  C      -6.013992     -3.746329      6.744125
  C      -6.052157     -4.813507      5.836491
  C      -5.679416     -4.634917      4.500228
  C      -5.270194     -3.383695      4.049076
  C      -5.218358     -2.308016      4.944944
  C      -4.860453     -0.953630      4.429827
  O      -5.017828     -0.641943      3.261967
  N      -4.345344     -0.045688      5.390308
  C      -3.162176     -0.334328      5.941673
  C      -5.587833     -2.496765      6.282565
  C      -2.865679      7.063896     -0.413344
  C      -2.443301      7.575780      0.970704
  C      -3.568782      7.515233      1.972957
  C      -4.349137      8.644179      2.252150
  C      -5.438146      8.566984      3.124761
  C      -5.765328      7.356965      3.730847
  C      -4.977830      6.222009      3.488888
  C      -5.389745      4.922486      4.123825
  O      -6.552762      4.530855      4.023043
  N      -4.433135      4.211244      4.819456
  C      -3.186249      4.656180      5.080970
  C      -3.888413      6.308868      2.613143
  C     -10.374817     -2.521590      3.573152
  C      -8.842128     -2.478779      3.522161
  C      -8.309596     -1.079859      3.323730
  C      -8.065931     -0.565936      2.043312
  C      -7.566462      0.726172      1.875291
  C      -7.290966      1.535185      2.980171
  C      -7.553139      1.042376      4.258440
  C      -7.369193      1.837291      5.516568
  O      -8.336080      2.112672      6.229282
  N      -6.061861      2.116392      5.896165
  C      -5.857150      2.723577      7.092959
  C      -8.068565     -0.251181      4.422459
  H      -4.648785     -5.171615      8.706354
  H      -4.398562     -3.434417      8.981999
  H      -5.408040     -4.377720     10.108941
  H      -7.103523     -4.752750      8.291356
  H      -6.859801     -3.023527      8.574122
  H      -6.388485     -5.794906      6.180341
  H      -5.722748     -5.478076      3.808480
  H      -5.001885     -3.214012      3.005493
  H      -2.732198     -1.346904      6.011007
  H      -5.573301     -1.642005      6.961461
  H      -2.029120      7.118774     -1.124776
  H      -3.203271      6.019313     -0.360102
  H      -3.696698      7.663288     -0.812468
  H      -1.592798      6.978173      1.336648
  H      -2.090074      8.615102      0.884049
  H      -4.103161      9.594324      1.771499
  H      -6.037600      9.456530      3.326797
  H      -6.627424      7.274477      4.394020
  H      -2.871587      5.708384      5.013384
  H      -3.298092      5.413897      2.398666
  H     -10.806675     -2.131228      2.639886
  H     -10.753347     -1.901664      4.399026
  H     -10.742284     -3.548334      3.717821
  H      -8.481614     -3.121234      2.702928
  H      -8.430152     -2.896211      4.456380
  H      -8.253055     -1.193614      1.168124
  H      -7.365012      1.104557      0.871294
  H      -6.874590      2.534899      2.862270
  H      -6.690218      3.096634      7.704607
  H      -8.257825     -0.627406      5.431335
  N      -3.638120      1.929837      3.592262
  N      -3.444338      2.065466      2.388826
  H      -2.498121      1.756313      2.097022
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6135.661036519038
  N      -2.507667      0.766702      6.272646
  Mo     -3.942088      2.120591      5.366101
  N      -4.569787      2.808285      7.391360
  C      -4.083415      3.617137      8.482359
  C      -2.816266      3.036743      9.118617
  N      -1.759529      2.783614      8.161321
  C      -1.091621      1.507927      8.160064
  C      -1.169793      0.775858      6.805474
  C      -1.090972      3.914530      7.574255
  C      -1.091631      3.940967      6.025411
  N      -2.402005      3.682750      5.474028
  H      -0.494460      1.259535      6.082918
  H      -0.809653     -0.261206      6.937209
  H      -0.016748      1.599760      8.431482
  H      -1.564716      0.872739      8.922180
  H      -0.742282      4.936695      5.697639
  H      -0.381274      3.202951      5.626567
  H      -1.605975      4.826397      7.912426
  H      -0.034468      3.992540      7.913385
  H      -4.862625      3.741936      9.256229
  H      -3.857396      4.630471      8.099007
  H      -3.073182      2.081135      9.596698
  H      -2.494378      3.728553      9.926143
  C      -5.183111     -4.222826      9.087487
  C      -6.409509     -3.908634      8.219475
  C      -6.038044     -3.731685      6.769858
  C      -6.078776     -4.804113      5.868521
  C      -5.692363     -4.637853      4.534562
  C      -5.267786     -3.393456      4.078958
  C      -5.214806     -2.312242      4.968107
  C      -4.842675     -0.964420      4.446777
  O      -4.986889     -0.659764      3.275613
  N      -4.329987     -0.053052      5.407402
  C      -3.142144     -0.337182      5.949692
  C      -5.596478     -2.488971      6.304041
  C      -2.932508      7.039473     -0.422601
  C      -2.491454      7.559792      0.952448
  C      -3.602341      7.503166      1.971126
  C      -4.375859      8.634438      2.259620
  C      -5.451997      8.561629      3.148375
  C      -5.772894      7.353612      3.761558
  C      -4.991669      6.216227      3.510331
  C      -5.397871      4.919792      4.155403
  O      -6.564875      4.534549      4.077607
  N      -4.431867      4.205121      4.834188
  C      -3.182538      4.652572      5.081530
  C      -3.915097      6.298676      2.618454
  C     -10.386698     -2.488961      3.462024
  C      -8.852856     -2.465999      3.439935
  C      -8.297600     -1.071071      3.280654
  C      -8.017486     -0.536104      2.016423
  C      -7.493887      0.750697      1.885202
  C      -7.225856      1.531315      3.011985
  C      -7.526606      1.018800      4.274098
  C      -7.346333      1.779263      5.553424
  O      -8.307198      1.994755      6.295062
  N      -6.043441      2.098479      5.914537
  C      -5.837602      2.703747      7.112313
  C      -8.070610     -0.267387      4.400455
  H      -4.697216     -5.150732      8.751963
  H      -4.439861     -3.413358      9.019434
  H      -5.463696     -4.344368     10.143489
  H      -7.145811     -4.721602      8.315532
  H      -6.895326     -2.991557      8.587822
  H      -6.427357     -5.780060      6.215609
  H      -5.737035     -5.485225      3.848084
  H      -4.987732     -3.233624      3.036908
  H      -2.707453     -1.348249      6.012847
  H      -5.579149     -1.629839      6.977268
  H      -2.106137      7.091623     -1.146016
  H      -3.267695      5.994775     -0.358886
  H      -3.769969      7.635467     -0.813232
  H      -1.634692      6.965840      1.309622
  H      -2.141529      8.599247      0.854891
  H      -4.134656      9.583008      1.773495
  H      -6.046261      9.453004      3.357497
  H      -6.625211      7.274198      4.437590
  H      -2.872555      5.706132      5.013448
  H      -3.329857      5.401933      2.397545
  H     -10.796209     -2.075130      2.528765
  H     -10.772128     -1.879965      4.292792
  H     -10.770191     -3.513205      3.580092
  H      -8.485778     -3.096495      2.614313
  H      -8.464484     -2.907836      4.372875
  H      -8.195016     -1.143308      1.124939
  H      -7.264766      1.145757      0.893660
  H      -6.787997      2.524594      2.923769
  H      -6.670468      3.065641      7.730867
  H      -8.290539     -0.658756      5.397144
  N      -3.637114      1.924784      3.599415
  N      -3.451963      2.067381      2.395149
  H      -2.523056      1.722458      2.088539
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.968742390181
  N      -2.490722      0.768676      6.282914
  Mo     -3.929617      2.115620      5.376358
  N      -4.550805      2.800393      7.403368
  C      -4.063520      3.613350      8.490894
  C      -2.787046      3.043094      9.118519
  N      -1.735184      2.795023      8.154464
  C      -1.058159      1.523821      8.150976
  C      -1.146787      0.785959      6.799999
  C      -1.077317      3.929436      7.562112
  C      -1.080925      3.949133      6.013417
  N      -2.391951      3.682994      5.467048
  H      -0.482608      1.271161      6.068199
  H      -0.779162     -0.248464      6.930555
  H       0.018861      1.624953      8.409876
  H      -1.517842      0.888237      8.920941
  H      -0.736756      4.945120      5.680965
  H      -0.368129      3.212754      5.615966
  H      -1.600613      4.837896      7.896642
  H      -0.021075      4.018953      7.899509
  H      -4.837911      3.731299      9.270628
  H      -3.849052      4.628533      8.105859
  H      -3.033732      2.086796      9.600568
  H      -2.464310      3.739026      9.922162
  C      -5.226182     -4.208360      9.117682
  C      -6.443631     -3.888345      8.239091
  C      -6.059216     -3.720353      6.791645
  C      -6.103171     -4.796261      5.894550
  C      -5.703805     -4.640089      4.563202
  C      -5.263565     -3.401971      4.105573
  C      -5.208307     -2.316961      4.990038
  C      -4.821240     -0.975455      4.463897
  O      -4.951248     -0.677530      3.289571
  N      -4.312941     -0.060257      5.425289
  C      -3.120774     -0.338280      5.959754
  C      -5.601921     -2.483785      6.323940
  C      -3.000237      7.010152     -0.433702
  C      -2.539444      7.538821      0.931660
  C      -3.635252      7.487835      1.966881
  C      -4.400628      8.622322      2.264325
  C      -5.463520      8.555274      3.169365
  C      -5.779118      7.349719      3.790039
  C      -5.005408      6.209133      3.529773
  C      -5.405926      4.916078      4.185226
  O      -6.576104      4.536405      4.129377
  N      -4.431130      4.199404      4.848865
  C      -3.179663      4.649958      5.082375
  C      -3.942007      6.285840      2.621794
  C     -10.402913     -2.447883      3.359749
  C      -8.868700     -2.448031      3.360968
  C      -8.289431     -1.059317      3.239029
  C      -7.974573     -0.505188      1.991362
  C      -7.425434      0.774106      1.895927
  C      -7.162273      1.525930      3.043189
  C      -7.499871      0.995610      4.288750
  C      -7.321284      1.720689      5.588153
  O      -8.273572      1.876540      6.356147
  N      -6.024737      2.078688      5.933210
  C      -5.819296      2.682945      7.131821
  C      -8.073243     -0.280942      4.378343
  H      -4.744464     -5.140841      8.788891
  H      -4.476700     -3.404613      9.052942
  H      -5.515937     -4.324460     10.171823
  H      -7.186086     -4.695988      8.333572
  H      -6.925565     -2.966317      8.599998
  H      -6.464296     -5.767127      6.243044
  H      -5.750795     -5.490236      3.880317
  H      -4.972733     -3.249898      3.065303
  H      -2.680131     -1.347270      6.016444
  H      -5.581216     -1.621571      6.993081
  H      -2.184440      7.058238     -1.169298
  H      -3.334101      5.965770     -0.359068
  H      -3.843466      7.603655     -0.815638
  H      -1.677148      6.947521      1.279816
  H      -2.191695      8.577879      0.822798
  H      -4.163487      9.568927      1.772399
  H      -6.051501      9.449168      3.385387
  H      -6.621317      7.274546      4.479096
  H      -2.874474      5.704831      5.013094
  H      -3.362773      5.386684      2.394864
  H     -10.792248     -2.010479      2.428562
  H     -10.791639     -1.848912      4.196242
  H     -10.803360     -3.468203      3.452655
  H      -8.498604     -3.067495      2.528349
  H      -8.501762     -2.913994      4.290637
  H      -8.144886     -1.091675      1.084713
  H      -7.170043      1.184474      0.917111
  H      -6.702374      2.511062      2.983722
  H      -6.652631      3.033203      7.756347
  H      -8.322550     -0.685995      5.362448
  N      -3.630123      1.920172      3.608733
  N      -3.444288      2.067982      2.405345
  H      -2.529588      1.692287      2.092872
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.969061136569
  N      -2.495533      0.764878      6.269150
  Mo     -3.935051      2.116080      5.366230
  N      -4.556538      2.788110      7.395853
  C      -4.070614      3.595360      8.488882
  C      -2.795373      3.020494      9.114491
  N      -1.743180      2.780048      8.149321
  C      -1.062140      1.511078      8.141316
  C      -1.150313      0.778671      6.787390
  C      -1.084163      3.917743      7.564282
  C      -1.088596      3.946689      6.015269
  N      -2.399113      3.684428      5.465766
  H      -0.485947      1.265637      6.056721
  H      -0.783749     -0.256643      6.913340
  H       0.014025      1.614583      8.401999
  H      -1.520357      0.870219      8.907896
  H      -0.744067      4.944591      5.689145
  H      -0.376006      3.211996      5.614266
  H      -1.604472      4.825471      7.905491
  H      -0.027331      4.002043      7.900828
  H      -4.844614      3.709245      9.269624
  H      -3.856099      4.612383      8.109128
  H      -3.042365      2.060136      9.588025
  H      -2.475574      3.711007      9.924292
  C      -5.213952     -4.162219      9.142416
  C      -6.433362     -3.870262      8.256480
  C      -6.047448     -3.714531      6.807577
  C      -6.070478     -4.803286      5.925137
  C      -5.665277     -4.659515      4.594232
  C      -5.240231     -3.421436      4.121452
  C      -5.207450     -2.322263      4.990262
  C      -4.831259     -0.982614      4.448485
  O      -4.967177     -0.694844      3.271815
  N      -4.315336     -0.063400      5.400915
  C      -3.122793     -0.340865      5.937156
  C      -5.606485     -2.477491      6.324501
  C      -2.998385      7.000982     -0.429783
  C      -2.524857      7.522835      0.934006
  C      -3.618547      7.485434      1.972066
  C      -4.371225      8.628112      2.271087
  C      -5.432231      8.572595      3.179504
  C      -5.759366      7.370388      3.801202
  C      -4.998579      6.221781      3.537984
  C      -5.408237      4.930478      4.190923
  O      -6.580832      4.558474      4.134388
  N      -4.435972      4.205370      4.847212
  C      -3.186686      4.654210      5.085498
  C      -3.936674      6.287409      2.627819
  C     -10.390017     -2.477418      3.347164
  C      -8.855654     -2.449982      3.334328
  C      -8.302657     -1.050967      3.221268
  C      -8.012749     -0.477811      1.975906
  C      -7.488893      0.812109      1.887144
  C      -7.221003      1.553634      3.039479
  C      -7.530934      1.002687      4.284436
  C      -7.336912      1.718885      5.585514
  O      -8.281539      1.875521      6.363650
  N      -6.037260      2.069288      5.925533
  C      -5.825418      2.663869      7.128209
  C      -8.084618     -0.282480      4.367127
  H      -4.718390     -5.091981      8.826947
  H      -4.475973     -3.348884      9.069877
  H      -5.505740     -4.268799     10.197038
  H      -7.163905     -4.687754      8.359601
  H      -6.928948     -2.950654      8.604517
  H      -6.417920     -5.775036      6.284758
  H      -5.693115     -5.520060      3.923458
  H      -4.938658     -3.282745      3.082664
  H      -2.681034     -1.349669      5.988742
  H      -5.602318     -1.606340      6.982413
  H      -2.185118      7.037490     -1.168818
  H      -3.346361      5.961144     -0.352016
  H      -3.834896      7.606131     -0.808121
  H      -1.670068      6.918798      1.278570
  H      -2.163329      8.557191      0.825535
  H      -4.125237      9.572063      1.778446
  H      -6.009824      9.472750      3.397418
  H      -6.600449      7.303681      4.492457
  H      -2.883665      5.710196      5.025684
  H      -3.367141      5.382096      2.400704
  H     -10.795957     -2.038432      2.423896
  H     -10.781578     -1.893916      4.193258
  H     -10.769975     -3.506058      3.433944
  H      -8.483133     -3.055150      2.492497
  H      -8.473315     -2.917460      4.255927
  H      -8.184744     -1.057468      1.065197
  H      -7.256511      1.238496      0.909431
  H      -6.782437      2.548584      2.986037
  H      -6.657228      3.005408      7.759822
  H      -8.313717     -0.701776      5.350148
  N      -3.632806      1.933696      3.598994
  N      -3.443434      2.089223      2.397732
  H      -2.525957      1.719842      2.087838
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.969620650283
  N      -2.486746      0.775525      6.256135
  Mo     -3.933434      2.128542      5.361091
  N      -4.551910      2.788102      7.396765
  C      -4.067667      3.590331      8.494337
  C      -2.793929      3.010878      9.117992
  N      -1.740975      2.777601      8.152678
  C      -1.055580      1.511690      8.137756
  C      -1.140726      0.786347      6.780486
  C      -1.083060      3.917589      7.570955
  C      -1.094103      3.956942      6.021694
  N      -2.404966      3.700927      5.470624
  H      -0.473745      1.273614      6.052094
  H      -0.777681     -0.250192      6.901723
  H       0.019307      1.618020      8.402418
  H      -1.512724      0.863610      8.899354
  H      -0.748055      4.956417      5.701910
  H      -0.383634      3.223192      5.614959
  H      -1.596280      4.825237      7.923425
  H      -0.023256      3.994607      7.900032
  H      -4.840749      3.698333      9.276916
  H      -3.854607      4.609847      8.121107
  H      -3.041201      2.046252      9.582506
  H      -2.477862      3.695612      9.935056
  C      -5.219593     -4.149422      9.147644
  C      -6.435437     -3.871646      8.251959
  C      -6.040954     -3.712987      6.804204
  C      -6.053994     -4.803584      5.923599
  C      -5.647031     -4.659508      4.593487
  C      -5.227968     -3.419756      4.118734
  C      -5.198401     -2.317733      4.985618
  C      -4.824082     -0.978272      4.435642
  O      -4.977185     -0.689806      3.260686
  N      -4.304265     -0.057632      5.381349
  C      -3.111813     -0.330560      5.918215
  C      -5.602281     -2.473531      6.319648
  C      -3.012668      6.940745     -0.423880
  C      -2.526599      7.484138      0.927374
  C      -3.616832      7.473147      1.969847
  C      -4.358766      8.626260      2.256504
  C      -5.417427      8.591569      3.169638
  C      -5.754264      7.399649      3.807102
  C      -5.003960      6.241656      3.554692
  C      -5.419266      4.955584      4.214189
  O      -6.594365      4.590294      4.167892
  N      -4.442011      4.222123      4.851943
  C      -3.195165      4.672987      5.097419
  C      -3.943950      6.287276      2.641477
  C     -10.400296     -2.476459      3.318045
  C      -8.865068     -2.450771      3.315590
  C      -8.309938     -1.053512      3.217405
  C      -8.010592     -0.471409      1.978427
  C      -7.489267      0.819849      1.901708
  C      -7.232120      1.552548      3.061340
  C      -7.542081      0.988602      4.302467
  C      -7.334994      1.697041      5.602966
  O      -8.269007      1.843602      6.397101
  N      -6.035995      2.071872      5.924139
  C      -5.821470      2.660862      7.129883
  C      -8.094674     -0.296826      4.372053
  H      -4.713057     -5.075860      8.839614
  H      -4.489274     -3.329951      9.077901
  H      -5.518776     -4.254387     10.200601
  H      -7.158114     -4.697280      8.351829
  H      -6.942878     -2.956445      8.594634
  H      -6.398463     -5.776773      6.282602
  H      -5.669897     -5.520800      3.923185
  H      -4.927630     -3.283222      3.079347
  H      -2.667979     -1.338606      5.969018
  H      -5.605356     -1.601914      6.977310
  H      -2.203719      6.955411     -1.168653
  H      -3.368909      5.905186     -0.321754
  H      -3.846644      7.545418     -0.808903
  H      -1.676068      6.877743      1.278460
  H      -2.155970      8.513268      0.800093
  H      -4.106063      9.562039      1.751404
  H      -5.985750      9.499840      3.378884
  H      -6.594242      7.348131      4.501195
  H      -2.897668      5.731029      5.051250
  H      -3.382953      5.373915      2.424880
  H     -10.800750     -2.032433      2.394676
  H     -10.797208     -1.897899      4.165286
  H     -10.779628     -3.506186      3.396987
  H      -8.488352     -3.052086      2.473072
  H      -8.491349     -2.923769      4.236482
  H      -8.175378     -1.045585      1.062685
  H      -7.255328      1.254761      0.927939
  H      -6.803911      2.552805      3.017651
  H      -6.652529      2.998103      7.764656
  H      -8.325653     -0.724320      5.351303
  N      -3.632932      1.959729      3.593957
  N      -3.450355      2.117652      2.392945
  H      -2.520406      1.778603      2.086743
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.970139466950
  N      -2.474073      0.786096      6.242145
  Mo     -3.931751      2.138362      5.358301
  N      -4.543245      2.785454      7.401235
  C      -4.059737      3.585157      8.500984
  C      -2.786254      3.001941      9.120957
  N      -1.733940      2.775673      8.154304
  C      -1.044689      1.512151      8.131268
  C      -1.127790      0.794373      6.770610
  C      -1.079245      3.918328      7.574572
  C      -1.100965      3.966973      6.025570
  N      -2.413417      3.716098      5.476023
  H      -0.458761      1.282280      6.044599
  H      -0.769275     -0.244174      6.886141
  H       0.029286      1.621209      8.398106
  H      -1.499743      0.857425      8.888688
  H      -0.754781      4.967745      5.709958
  H      -0.393438      3.234510      5.611668
  H      -1.585150      4.825134      7.939502
  H      -0.015772      3.988972      7.893055
  H      -4.831209      3.687992      9.285845
  H      -3.849004      4.606450      8.132148
  H      -3.032405      2.033225      9.577467
  H      -2.472554      3.680894      9.944191
  C      -5.240816     -4.131021      9.155178
  C      -6.447812     -3.860812      8.244948
  C      -6.038245     -3.706141      6.800876
  C      -6.048599     -4.798786      5.922760
  C      -5.636483     -4.658244      4.594153
  C      -5.214744     -3.419775      4.118344
  C      -5.184629     -2.315686      4.983512
  C      -4.812214     -0.977537      4.426866
  O      -4.970007     -0.694090      3.251250
  N      -4.289488     -0.054490      5.365436
  C      -3.097091     -0.321209      5.903680
  C      -5.592864     -2.468649      6.316120
  C      -3.029156      6.881361     -0.417703
  C      -2.535749      7.447566      0.921752
  C      -3.624052      7.459117      1.966316
  C      -4.358619      8.620160      2.239541
  C      -5.415816      8.603330      3.155237
  C      -5.759536      7.421571      3.808394
  C      -5.016200      6.256542      3.569190
  C      -5.434234      4.975171      4.236916
  O      -6.611789      4.616724      4.205931
  N      -4.450415      4.234802      4.856330
  C      -3.206810      4.689172      5.110200
  C      -3.957565      6.284619      2.653648
  C     -10.407426     -2.466443      3.283354
  C      -8.871652     -2.448703      3.287616
  C      -8.308590     -1.054062      3.209252
  C      -8.001769     -0.456440      1.979627
  C      -7.478385      0.835171      1.921432
  C      -7.224713      1.550955      3.091815
  C      -7.536944      0.968896      4.325366
  C      -7.325120      1.661334      5.630478
  O      -8.247488      1.775203      6.444383
  N      -6.031021      2.069292      5.933070
  C      -5.813273      2.650975      7.141463
  C      -8.092915     -0.315080      4.375061
  H      -4.729054     -5.058179      8.858253
  H      -4.511751     -3.310273      9.088881
  H      -5.551592     -4.230249     10.205391
  H      -7.169832     -4.687533      8.338895
  H      -6.961627     -2.945646      8.578140
  H      -6.397073     -5.770628      6.281614
  H      -5.659373     -5.520132      3.924531
  H      -4.915911     -3.285984      3.078116
  H      -2.650204     -1.327931      5.956122
  H      -5.598397     -1.595967      6.972618
  H      -2.222965      6.877308     -1.165608
  H      -3.389822      5.849625     -0.293266
  H      -3.861793      7.482314     -0.811295
  H      -1.687944      6.842302      1.281302
  H      -2.159448      8.472173      0.776065
  H      -4.101637      9.548195      1.722399
  H      -5.977611      9.517913      3.354512
  H      -6.598671      7.383794      4.504413
  H      -2.914470      5.748901      5.076024
  H      -3.402507      5.364998      2.448484
  H     -10.802916     -2.011924      2.362982
  H     -10.805258     -1.894959      4.134947
  H     -10.790177     -3.495742      3.350988
  H      -8.495098     -3.043667      2.440639
  H      -8.505780     -2.934227      4.205226
  H      -8.162702     -1.019311      1.056178
  H      -7.242159      1.282767      0.954010
  H      -6.802490      2.554678      3.062099
  H      -6.642046      2.981453      7.782668
  H      -8.328085     -0.754007      5.348206
  N      -3.632559      1.980572      3.590174
  N      -3.457682      2.138389      2.387992
  H      -2.511771      1.845443      2.084569
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.970670775358
  N      -2.448528      0.797656      6.225071
  Mo     -3.918922      2.145985      5.351907
  N      -4.529847      2.779159      7.400719
  C      -4.051766      3.578978      8.502537
  C      -2.779549      2.994762      9.123746
  N      -1.724477      2.775325      8.159254
  C      -1.032036      1.513730      8.129741
  C      -1.105816      0.805019      6.764514
  C      -1.073224      3.921258      7.582145
  C      -1.102848      3.979104      6.033695
  N      -2.415656      3.731443      5.483622
  H      -0.431213      1.295339      6.045493
  H      -0.751519     -0.235375      6.875457
  H       0.040140      1.624931      8.402962
  H      -1.488357      0.852488      8.880793
  H      -0.757143      4.981340      5.722109
  H      -0.396820      3.248974      5.613494
  H      -1.573602      4.826317      7.958619
  H      -0.006859      3.987121      7.891865
  H      -4.825334      3.677436      9.285903
  H      -3.842449      4.601418      8.136838
  H      -3.025147      2.022628      9.573294
  H      -2.470164      3.668779      9.952841
  C      -5.273133     -4.096635      9.158895
  C      -6.468203     -3.827432      8.232655
  C      -6.041770     -3.685286      6.792372
  C      -6.062449     -4.780580      5.918064
  C      -5.645424     -4.649547      4.590048
  C      -5.208451     -3.417543      4.111584
  C      -5.164380     -2.311818      4.974520
  C      -4.781899     -0.978897      4.411559
  O      -4.938882     -0.701478      3.234394
  N      -4.258366     -0.052867      5.344011
  C      -3.067570     -0.312087      5.886721
  C      -5.576900     -2.455553      6.305953
  C      -3.044029      6.846236     -0.411440
  C      -2.548546      7.430389      0.919701
  C      -3.635756      7.454296      1.965263
  C      -4.368456      8.618612      2.228744
  C      -5.424897      8.611325      3.145428
  C      -5.770101      7.436250      3.809927
  C      -5.028083      6.268627      3.581591
  C      -5.444303      4.989570      4.256260
  O      -6.623426      4.636304      4.243989
  N      -4.452067      4.242970      4.856304
  C      -3.213191      4.703336      5.122697
  C      -3.970431      6.286981      2.664076
  C     -10.433984     -2.454140      3.259367
  C      -8.898077     -2.460232      3.267456
  C      -8.313010     -1.073749      3.205429
  C      -7.992448     -0.466678      1.984086
  C      -7.452041      0.819115      1.942022
  C      -7.195666      1.518370      3.121261
  C      -7.519770      0.926043      4.347708
  C      -7.303679      1.603182      5.657038
  O      -8.210962      1.674620      6.493165
  N      -6.018769      2.056003      5.937232
  C      -5.799706      2.631495      7.147817
  C      -8.091666     -0.350878      4.379972
  H      -4.763833     -5.029777      8.876966
  H      -4.538347     -3.280993      9.092720
  H      -5.596135     -4.183405     10.206508
  H      -7.197669     -4.647723      8.322262
  H      -6.980573     -2.906736      8.552813
  H      -6.424907     -5.746616      6.278694
  H      -5.678578     -5.512400      3.922150
  H      -4.913291     -3.289307      3.069564
  H      -2.616937     -1.316928      5.944748
  H      -5.574055     -1.581082      6.960140
  H      -2.239168      6.831688     -1.160590
  H      -3.404321      5.816374     -0.272460
  H      -3.877442      7.441448     -0.811877
  H      -1.700557      6.829436      1.286025
  H      -2.171584      8.452674      0.760605
  H      -4.111466      9.541818      1.703114
  H      -5.984839      9.528665      3.336921
  H      -6.608580      7.406508      4.507085
  H      -2.926918      5.764920      5.100576
  H      -3.417225      5.364595      2.466984
  H     -10.821131     -1.986032      2.342363
  H     -10.825347     -1.884543      4.115110
  H     -10.831299     -3.478463      3.317474
  H      -8.528776     -3.053548      2.416188
  H      -8.542457     -2.961048      4.181383
  H      -8.154654     -1.018470      1.054241
  H      -7.205933      1.273665      0.980482
  H      -6.766337      2.519559      3.102459
  H      -6.627033      2.951602      7.795954
  H      -8.336980     -0.795815      5.347699
  N      -3.617706      1.998405      3.582827
  N      -3.451769      2.153626      2.378880
  H      -2.493073      1.907291      2.074900
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.971105947526
  N      -2.425383      0.806139      6.205218
  Mo     -3.911540      2.148924      5.345570
  N      -4.514796      2.772285      7.402322
  C      -4.039864      3.574911      8.503096
  C      -2.767289      2.991460      9.123810
  N      -1.712715      2.774422      8.158766
  C      -1.021462      1.512422      8.125051
  C      -1.087298      0.811369      6.756230
  C      -1.063727      3.920821      7.579476
  C      -1.106032      3.984866      6.031599
  N      -2.421482      3.740639      5.486229
  H      -0.405331      1.302135      6.044660
  H      -0.738555     -0.231341      6.864480
  H       0.049407      1.622292      8.404338
  H      -1.481707      0.848050      8.870828
  H      -0.760863      4.987475      5.720418
  H      -0.403718      3.255845      5.603763
  H      -1.555257      4.825950      7.967005
  H       0.006400      3.980192      7.877386
  H      -4.814508      3.671892      9.285608
  H      -3.831825      4.597192      8.136765
  H      -3.011814      2.018059      9.571391
  H      -2.458125      3.663109      9.954839
  C      -5.313560     -4.050773      9.165407
  C      -6.496910     -3.778414      8.225312
  C      -6.056714     -3.656799      6.788192
  C      -6.094631     -4.757060      5.921268
  C      -5.672038     -4.642343      4.593325
  C      -5.213258     -3.421007      4.108538
  C      -5.151578     -2.311350      4.965766
  C      -4.753932     -0.986586      4.394936
  O      -4.899447     -0.720596      3.213487
  N      -4.230534     -0.055729      5.320997
  C      -3.039740     -0.306358      5.868426
  C      -5.567404     -2.439451      6.296388
  C      -3.060561      6.829903     -0.404220
  C      -2.564537      7.421236      0.923474
  C      -3.651519      7.452381      1.969029
  C      -4.383686      8.618393      2.225848
  C      -5.439670      8.616817      3.142889
  C      -5.785002      7.446231      3.815155
  C      -5.043406      6.277393      3.594490
  C      -5.457108      4.999978      4.275053
  O      -6.636957      4.650384      4.279130
  N      -4.456621      4.246420      4.854958
  C      -3.222790      4.711415      5.130586
  C      -3.986352      6.289731      2.675551
  C     -10.442965     -2.447941      3.229931
  C      -8.907637     -2.475231      3.243342
  C      -8.303389     -1.095545      3.199281
  C      -7.969830     -0.476019      1.987483
  C      -7.413426      0.804360      1.964502
  C      -7.153447      1.483922      3.153941
  C      -7.491550      0.879823      4.371171
  C      -7.275509      1.537320      5.687286
  O      -8.166558      1.559030      6.544187
  N      -6.004727      2.038564      5.948178
  C      -5.784219      2.608793      7.160129
  C      -8.079780     -0.389751      4.383236
  H      -4.813822     -4.994170      8.901086
  H      -4.567517     -3.245402      9.093862
  H      -5.646058     -4.118614     10.211386
  H      -7.238963     -4.586848      8.313785
  H      -7.000989     -2.848035      8.530567
  H      -6.474916     -5.714005      6.287653
  H      -5.718903     -5.508364      3.930495
  H      -4.919014     -3.302737      3.065107
  H      -2.584821     -1.308969      5.932562
  H      -5.551408     -1.561209      6.945339
  H      -2.255509      6.809131     -1.152943
  H      -3.422834      5.801613     -0.260041
  H      -3.892696      7.423993     -0.808796
  H      -1.717343      6.821414      1.293518
  H      -2.185433      8.441642      0.758222
  H      -4.127461      9.538516      1.694615
  H      -5.999098      9.535573      3.328695
  H      -6.623035      7.422078      4.513018
  H      -2.940506      5.774199      5.116759
  H      -3.433914      5.365915      2.483817
  H     -10.820837     -1.965473      2.316633
  H     -10.829818     -1.881973      4.089979
  H     -10.853982     -3.467370      3.276399
  H      -8.542983     -3.065047      2.387578
  H      -8.561580     -2.991065      4.153747
  H      -8.133280     -1.014192      1.049992
  H      -7.156399      1.267571      1.010194
  H      -6.713447      2.480843      3.148145
  H      -6.609419      2.916840      7.816782
  H      -8.336250     -0.841858      5.344427
  N      -3.614614      2.009764      3.574650
  N      -3.457554      2.161257      2.368963
  H      -2.487671      1.966265      2.063704
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.971473664079
  N      -2.385897      0.806364      6.183054
  Mo     -3.883194      2.141352      5.328886
  N      -4.493605      2.758053      7.387914
  C      -4.028443      3.569171      8.486041
  C      -2.758374      2.991314      9.116992
  N      -1.698307      2.771259      8.158468
  C      -1.011236      1.506864      8.128522
  C      -1.058112      0.810930      6.756671
  C      -1.047107      3.915682      7.577507
  C      -1.092953      3.982472      6.030003
  N      -2.408349      3.739304      5.484349
  H      -0.362402      1.301615      6.058556
  H      -0.714269     -0.233335      6.868201
  H       0.056577      1.612420      8.421893
  H      -1.483518      0.842577      8.866462
  H      -0.747467      4.984990      5.718698
  H      -0.391684      3.254307      5.599335
  H      -1.532342      4.822004      7.969987
  H       0.024493      3.969332      7.871144
  H      -4.809789      3.670327      9.261295
  H      -3.818087      4.588926      8.114002
  H      -3.004215      2.019839      9.568138
  H      -2.452832      3.665825      9.946699
  C      -5.375856     -3.969531      9.181393
  C      -6.542425     -3.689613      8.223315
  C      -6.085779     -3.605547      6.789501
  C      -6.152368     -4.715544      5.937553
  C      -5.720724     -4.631506      4.609815
  C      -5.224810     -3.430714      4.111358
  C      -5.134163     -2.313027      4.955334
  C      -4.702401     -1.005849      4.371599
  O      -4.821224     -0.758834      3.182774
  N      -4.180575     -0.066962      5.290149
  C      -2.994760     -0.309905      5.847009
  C      -5.557468     -2.410678      6.285052
  C      -3.088328      6.879057     -0.400971
  C      -2.591922      7.455891      0.932633
  C      -3.675551      7.471742      1.981839
  C      -4.415383      8.630675      2.248137
  C      -5.467971      8.615749      3.168496
  C      -5.801559      7.439116      3.835707
  C      -5.052273      6.277219      3.606834
  C      -5.454535      4.993762      4.283600
  O      -6.633572      4.643739      4.307787
  N      -4.443306      4.235509      4.842093
  C      -3.213540      4.706849      5.128915
  C      -3.999041      6.302402      2.683044
  C     -10.466591     -2.449844      3.209339
  C      -8.932824     -2.509629      3.222644
  C      -8.300084     -1.141242      3.190673
  C      -7.951568     -0.516455      1.985437
  C      -7.369159      0.753356      1.975826
  C      -7.098802      1.415846      3.172028
  C      -7.454187      0.808687      4.382505
  C      -7.232331      1.449088      5.703638
  O      -8.100425      1.416497      6.584363
  N      -5.980012      2.004047      5.941234
  C      -5.761031      2.572561      7.153308
  C      -8.067668     -0.449264      4.380580
  H      -4.896375     -4.930501      8.944212
  H      -4.609440     -3.184224      9.098114
  H      -5.719043     -4.004910     10.225401
  H      -7.306160     -4.476668      8.315620
  H      -7.027842     -2.741911      8.505015
  H      -6.562570     -5.655369      6.315633
  H      -5.790368     -5.504482      3.958403
  H      -4.926545     -3.332522      3.067036
  H      -2.537353     -1.310499      5.923432
  H      -5.519612     -1.524529      6.921981
  H      -2.284293      6.869618     -1.150922
  H      -3.447929      5.848195     -0.270887
  H      -3.922414      7.475773     -0.797472
  H      -1.741244      6.855678      1.293949
  H      -2.216407      8.479126      0.777446
  H      -4.168617      9.555843      1.721404
  H      -6.033802      9.529120      3.360842
  H      -6.636681      7.405978      4.536612
  H      -2.935361      5.770878      5.121346
  H      -3.441219      5.383850      2.482899
  H     -10.833540     -1.950504      2.300784
  H     -10.841700     -1.883773      4.074359
  H     -10.900095     -3.460228      3.245916
  H      -8.579405     -3.099452      2.362100
  H      -8.595642     -3.040642      4.128651
  H      -8.123075     -1.042178      1.042464
  H      -7.098802      1.219343      1.026837
  H      -6.637337      2.402990      3.174452
  H      -6.585985      2.866504      7.816806
  H      -8.337305     -0.902217      5.337355
  N      -3.584574      2.007480      3.557315
  N      -3.434921      2.152555      2.349828
  H      -2.459568      1.993966      2.041108
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.971742714782
  N      -2.352943      0.801278      6.165318
  Mo     -3.864036      2.124802      5.316761
  N      -4.469845      2.746607      7.377597
  C      -4.009456      3.572519      8.466376
  C      -2.737731      3.006263      9.104323
  N      -1.679103      2.774793      8.146541
  C      -0.999533      1.506172      8.126708
  C      -1.033595      0.807859      6.755860
  C      -1.024849      3.912006      7.554451
  C      -1.079960      3.972266      6.006704
  N      -2.398324      3.727515      5.469496
  H      -0.326699      1.295185      6.066534
  H      -0.692401     -0.236708      6.875781
  H       0.066247      1.605251      8.430670
  H      -1.484327      0.847672      8.861306
  H      -0.735492      4.972960      5.688354
  H      -0.381968      3.242201      5.574293
  H      -1.501279      4.823231      7.946435
  H       0.048867      3.959873      7.841154
  H      -4.793653      3.682700      9.237440
  H      -3.798895      4.587282      8.080574
  H      -2.982016      2.041285      9.570173
  H      -2.429972      3.691887      9.923502
  C      -5.445082     -3.903476      9.204753
  C      -6.595708     -3.600216      8.235260
  C      -6.130368     -3.555163      6.803476
  C      -6.234753     -4.673387      5.966588
  C      -5.797142     -4.623140      4.638723
  C      -5.258569     -3.447475      4.125837
  C      -5.131659     -2.322991      4.955545
  C      -4.658450     -1.038443      4.357219
  O      -4.740952     -0.816475      3.160042
  N      -4.139783     -0.087683      5.267311
  C      -2.953786     -0.319911      5.831175
  C      -5.558694     -2.387443      6.285499
  C      -3.114989      6.950416     -0.391875
  C      -2.621182      7.498166      0.954477
  C      -3.704382      7.491340      2.003979
  C      -4.456329      8.639916      2.281308
  C      -5.507116      8.605564      3.202795
  C      -5.826290      7.419800      3.860443
  C      -5.065867      6.267731      3.620359
  C      -5.454557      4.977118      4.291015
  O      -6.630888      4.619730      4.323818
  N      -4.433205      4.216349      4.829627
  C      -3.207500      4.692153      5.115582
  C      -4.014479      6.312109      2.694835
  C     -10.459594     -2.459672      3.173306
  C      -8.927411     -2.539002      3.193286
  C      -8.277930     -1.177197      3.174849
  C      -7.916260     -0.544174      1.977273
  C      -7.315638      0.717787      1.983389
  C      -7.039416      1.362901      3.187525
  C      -7.409749      0.749426      4.389718
  C      -7.184600      1.368499      5.719122
  O      -8.032657      1.286403      6.617014
  N      -5.950975      1.966084      5.942641
  C      -5.734796      2.539969      7.152350
  C      -8.043306     -0.499071      4.371623
  H      -4.999665     -4.886056      8.990449
  H      -4.649665     -3.148398      9.108308
  H      -5.793172     -3.904437     10.247635
  H      -7.387587     -4.358079      8.332690
  H      -7.049525     -2.631783      8.498730
  H      -6.678914     -5.592446      6.357125
  H      -5.896096     -5.502090      3.999367
  H      -4.954863     -3.371212      3.081261
  H      -2.490888     -1.317131      5.917660
  H      -5.491560     -1.494448      6.910062
  H      -2.309520      6.958142     -1.140288
  H      -3.474561      5.916720     -0.287203
  H      -3.948332      7.555621     -0.776961
  H      -1.769249      6.892610      1.303625
  H      -2.247333      8.524967      0.820289
  H      -4.220415      9.572311      1.762508
  H      -6.082821      9.510909      3.403365
  H      -6.659668      7.372648      4.562602
  H      -2.931460      5.756858      5.105774
  H      -3.447285      5.401530      2.485293
  H     -10.814374     -1.946110      2.267865
  H     -10.831508     -1.896792      4.041712
  H     -10.908196     -3.463756      3.197291
  H      -8.576219     -3.125894      2.329721
  H      -8.598108     -3.079771      4.097358
  H      -8.091969     -1.056615      1.027839
  H      -7.033846      1.189539      1.040764
  H      -6.559724      2.341157      3.201058
  H      -6.560046      2.822480      7.820576
  H      -8.323801     -0.955947      5.323015
  N      -3.576578      1.990452      3.543216
  N      -3.433969      2.129779      2.334073
  H      -2.454605      2.005332      2.022382
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.972009163291
  N      -2.325639      0.791331      6.169579
  Mo     -3.833653      2.111836      5.312947
  N      -4.455999      2.713942      7.369273
  C      -3.999816      3.542475      8.458674
  C      -2.721690      2.991785      9.097799
  N      -1.660520      2.771766      8.140445
  C      -0.968031      1.510232      8.123577
  C      -1.002309      0.806056      6.754689
  C      -1.015471      3.916463      7.554172
  C      -1.063369      3.980514      6.006111
  N      -2.377441      3.724750      5.465962
  H      -0.302999      1.296024      6.058533
  H      -0.647906     -0.235299      6.880796
  H       0.097636      1.617665      8.425058
  H      -1.445789      0.847977      8.859457
  H      -0.727276      4.986377      5.695249
  H      -0.356240      3.257698      5.575338
  H      -1.505537      4.823285      7.940525
  H       0.055135      3.975667      7.850079
  H      -4.783319      3.647790      9.231261
  H      -3.797990      4.558849      8.071013
  H      -2.957551      2.025158      9.564258
  H      -2.422077      3.683740      9.914713
  C      -5.482553     -3.815978      9.243764
  C      -6.617793     -3.513075      8.256260
  C      -6.142088     -3.501407      6.826346
  C      -6.251853     -4.635119      6.009502
  C      -5.807788     -4.612421      4.682209
  C      -5.252986     -3.452117      4.150597
  C      -5.113909     -2.317283      4.961010
  C      -4.614692     -1.052885      4.348228
  O      -4.668632     -0.846716      3.146376
  N      -4.100670     -0.098122      5.256601
  C      -2.918192     -0.331065      5.823870
  C      -5.552951     -2.351174      6.289943
  C      -3.179423      6.965826     -0.394301
  C      -2.661551      7.499228      0.949078
  C      -3.728807      7.486636      2.014887
  C      -4.477280      8.633316      2.311403
  C      -5.513632      8.592362      3.249499
  C      -5.822317      7.401461      3.903199
  C      -5.065634      6.250916      3.641356
  C      -5.445000      4.956583      4.306453
  O      -6.621412      4.596740      4.347186
  N      -4.420292      4.198067      4.836404
  C      -3.196664      4.682871      5.119099
  C      -4.027713      6.302642      2.701891
  C     -10.501455     -2.435534      3.091235
  C      -8.970380     -2.544795      3.127774
  C      -8.296454     -1.195511      3.138262
  C      -7.907767     -0.557381      1.952192
  C      -7.281426      0.690375      1.978113
  C      -7.004918      1.317743      3.191260
  C      -7.400693      0.699424      4.382762
  C      -7.151725      1.296491      5.719981
  O      -7.982359      1.190203      6.633082
  N      -5.921953      1.903618      5.935123
  C      -5.717612      2.487329      7.143306
  C      -8.062792     -0.535217      4.346439
  H      -5.050343     -4.809623      9.053391
  H      -4.673999     -3.074531      9.143495
  H      -5.843596     -3.791420     10.282170
  H      -7.421358     -4.258342      8.363205
  H      -7.057004     -2.532083      8.497777
  H      -6.710284     -5.541997      6.412352
  H      -5.915804     -5.500852      4.057210
  H      -4.944829     -3.395229      3.105842
  H      -2.448762     -1.325828      5.903231
  H      -5.478134     -1.447473      6.898360
  H      -2.386545      6.977764     -1.156254
  H      -3.540437      5.931909     -0.289455
  H      -4.017056      7.577812     -0.759371
  H      -1.806972      6.886348      1.278454
  H      -2.287237      8.526712      0.820073
  H      -4.248642      9.569167      1.795083
  H      -6.086695      9.495997      3.465933
  H      -6.644855      7.346582      4.617750
  H      -2.934587      5.751501      5.113815
  H      -3.462895      5.393675      2.478312
  H     -10.832939     -1.897231      2.191028
  H     -10.871877     -1.881567      3.966304
  H     -10.970748     -3.430650      3.089713
  H      -8.622043     -3.121749      2.256360
  H      -8.663493     -3.108122      4.025316
  H      -8.084394     -1.055402      0.994906
  H      -6.981516      1.166913      1.043185
  H      -6.502747      2.284193      3.225131
  H      -6.548438      2.752844      7.811522
  H      -8.362513     -0.995576      5.290498
  N      -3.548609      1.988084      3.538093
  N      -3.408137      2.138170      2.332136
  H      -2.421845      2.039414      2.029931
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.972267386765
  N      -2.304354      0.777532      6.160278
  Mo     -3.814853      2.090291      5.299396
  N      -4.440179      2.708159      7.352701
  C      -3.988595      3.550738      8.432431
  C      -2.712241      3.007513      9.081819
  N      -1.649798      2.772509      8.128736
  C      -0.965334      1.506355      8.123919
  C      -0.988039      0.796384      6.757900
  C      -0.997752      3.908677      7.533339
  C      -1.045141      3.961200      5.984669
  N      -2.360076      3.703277      5.447183
  H      -0.280212      1.283027      6.068271
  H      -0.635411     -0.243885      6.892429
  H       0.098338      1.608429      8.434736
  H      -1.454704      0.851489      8.858539
  H      -0.707766      4.963973      5.665357
  H      -0.339518      3.234642      5.558287
  H      -1.483312      4.820616      7.912976
  H       0.072910      3.964798      7.829524
  H      -4.776018      3.668562      9.199032
  H      -3.782856      4.560970      8.030905
  H      -2.949182      2.048458      9.563218
  H      -2.411602      3.710662      9.888286
  C      -5.521000     -3.775366      9.272742
  C      -6.652320     -3.453758      8.287068
  C      -6.182323     -3.467019      6.855708
  C      -6.327724     -4.603807      6.049242
  C      -5.887340     -4.606502      4.720763
  C      -5.300861     -3.467880      4.177625
  C      -5.128582     -2.329423      4.977279
  C      -4.594316     -1.086597      4.350196
  O      -4.626511     -0.902630      3.143606
  N      -4.075126     -0.120735      5.246244
  C      -2.893806     -0.348326      5.817079
  C      -5.563166     -2.338469      6.307738
  C      -3.213652      7.066093     -0.393256
  C      -2.690588      7.555908      0.964285
  C      -3.752595      7.512397      2.034361
  C      -4.509887      8.646856      2.354007
  C      -5.541258      8.580356      3.295575
  C      -5.835017      7.375898      3.930607
  C      -5.069198      6.236840      3.646607
  C      -5.435626      4.931702      4.298410
  O      -6.609403      4.565047      4.344478
  N      -4.403911      4.173619      4.817930
  C      -3.180126      4.659874      5.096978
  C      -4.037217      6.313745      2.702120
  C     -10.483500     -2.444047      3.056232
  C      -8.954475     -2.566097      3.106847
  C      -8.269381     -1.221946      3.120139
  C      -7.869621     -0.585169      1.936515
  C      -7.235394      0.658815      1.967572
  C      -6.961344      1.282337      3.183248
  C      -7.366784      0.665259      4.371935
  C      -7.121447      1.253425      5.713297
  O      -7.942210      1.119014      6.631940
  N      -5.903591      1.882963      5.925025
  C      -5.700068      2.469301      7.131814
  C      -8.037117     -0.564897      4.329555
  H      -5.114921     -4.781548      9.091523
  H      -4.694431     -3.056213      9.160201
  H      -5.875776     -3.730413     10.312467
  H      -7.473611     -4.177813      8.402785
  H      -7.066551     -2.460278      8.521117
  H      -6.809825     -5.493393      6.462629
  H      -6.022141     -5.497623      4.105077
  H      -4.991325     -3.428531      3.132615
  H      -2.423402     -1.341603      5.906440
  H      -5.461762     -1.431453      6.906824
  H      -2.422961      7.101017     -1.156644
  H      -3.576762      6.030396     -0.322552
  H      -4.050889      7.690978     -0.736561
  H      -1.834739      6.933441      1.271414
  H      -2.315832      8.586470      0.864515
  H      -4.292350      9.593320      1.852704
  H      -6.121759      9.474662      3.529563
  H      -6.653139      7.302283      4.648363
  H      -2.916540      5.727975      5.086226
  H      -3.465273      5.414275      2.459603
  H     -10.801602     -1.903420      2.152683
  H     -10.857472     -1.885931      3.927007
  H     -10.962607     -3.434297      3.050762
  H      -8.601820     -3.148101      2.240561
  H      -8.657866     -3.127556      4.009048
  H      -8.045112     -1.079870      0.977490
  H      -6.926954      1.134858      1.035343
  H      -6.452105      2.244679      3.219737
  H      -6.530814      2.731359      7.801598
  H      -8.343645     -1.024565      5.271450
  N      -3.530254      1.959821      3.525205
  N      -3.389948      2.104588      2.317411
  H      -2.404182      2.012858      2.013347
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.972482217087
  N      -2.286912      0.761188      6.151331
  Mo     -3.799118      2.066773      5.286535
  N      -4.425848      2.697690      7.336326
  C      -3.976495      3.552741      8.406684
  C      -2.700195      3.017256      9.063076
  N      -1.637999      2.770207      8.112367
  C      -0.958516      1.501225      8.117687
  C      -0.974321      0.785156      6.754773
  C      -0.981257      3.899641      7.509273
  C      -1.028898      3.941837      5.959985
  N      -2.344731      3.680654      5.425909
  H      -0.262550      1.269531      6.067705
  H      -0.621129     -0.253550      6.896310
  H       0.103770      1.600149      8.434512
  H      -1.455583      0.852147      8.852178
  H      -0.691633      4.942366      5.633741
  H      -0.324160      3.212412      5.537476
  H      -1.464288      4.815579      7.882284
  H       0.089361      3.954553      7.805650
  H      -4.765257      3.680512      9.170209
  H      -3.769362      4.557739      7.992840
  H      -2.936504      2.064861      9.557877
  H      -2.398773      3.731093      9.859509
  C      -5.551472     -3.723784      9.308404
  C      -6.681381     -3.392280      8.324354
  C      -6.218267     -3.431425      6.891456
  C      -6.394754     -4.572940      6.098123
  C      -5.959821     -4.601718      4.768320
  C      -5.347062     -3.484448      4.210809
  C      -5.145064     -2.341134      4.997075
  C      -4.580053     -1.120616      4.354107
  O      -4.593881     -0.958370      3.143883
  N      -4.054624     -0.145220      5.238198
  C      -2.873244     -0.367837      5.810290
  C      -5.574584     -2.324269      6.328911
  C      -3.245145      7.166456     -0.384421
  C      -2.716715      7.609529      0.986976
  C      -3.775167      7.535469      2.058871
  C      -4.541963      8.657177      2.399855
  C      -5.570088      8.564979      3.342421
  C      -5.850369      7.347311      3.957768
  C      -5.074816      6.220246      3.653092
  C      -5.428290      4.904091      4.290053
  O      -6.598665      4.526763      4.332607
  N      -4.390217      4.148158      4.801190
  C      -3.166268      4.636093      5.074746
  C      -4.046698      6.322678      2.706615
  C     -10.465687     -2.450344      3.008932
  C      -8.938704     -2.583342      3.080698
  C      -8.244105     -1.243968      3.098017
  C      -7.831374     -0.609599      1.917250
  C      -7.191162      0.631280      1.953486
  C      -6.923535      1.253005      3.171642
  C      -7.338885      0.636912      4.357447
  C      -7.096324      1.216518      5.703127
  O      -7.912499      1.066186      6.623501
  N      -5.885786      1.858714      5.914229
  C      -5.684365      2.449864      7.118969
  C      -8.015712     -0.589449      4.308887
  H      -5.165041     -4.739279      9.136964
  H      -4.712360     -3.021522      9.183572
  H      -5.900191     -3.660252     10.349143
  H      -7.514990     -4.099983      8.451972
  H      -7.076025     -2.388714      8.548576
  H      -6.896529     -5.445701      6.523672
  H      -6.118880     -5.496330      4.163669
  H      -5.037824     -3.463496      3.165266
  H      -2.400962     -1.359441      5.906355
  H      -5.449979     -1.412541      6.916170
  H      -2.455987      7.222988     -1.148038
  H      -3.612922      6.130950     -0.347773
  H      -4.080229      7.805881     -0.705408
  H      -1.861768      6.975224      1.271268
  H      -2.339226      8.641679      0.918697
  H      -4.334430      9.613965      1.914264
  H      -6.158429      9.449559      3.592906
  H      -6.665573      7.254302      4.676509
  H      -2.902504      5.703970      5.059011
  H      -3.466702      5.433154      2.447175
  H     -10.767070     -1.909558      2.099772
  H     -10.847486     -1.887216      3.872987
  H     -10.952731     -3.436589      2.998954
  H      -8.578080     -3.171205      2.221701
  H      -8.656952     -3.141338      3.989589
  H      -8.002442     -1.102765      0.956725
  H      -6.873010      1.106333      1.024102
  H      -6.409852      2.212587      3.211548
  H      -6.515945      2.710707      7.788236
  H      -8.329220     -1.048867      5.248434
  N      -3.515142      1.928920      3.512908
  N      -3.374981      2.068145      2.303678
  H      -2.389944      1.975519      1.998666
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.973032701015
  N      -2.252616      0.744541      6.139935
  Mo     -3.777783      2.040980      5.289007
  N      -4.395005      2.668820      7.341594
  C      -3.941871      3.529042      8.405652
  C      -2.655536      3.003811      9.051786
  N      -1.600535      2.760520      8.091609
  C      -0.913084      1.495843      8.092772
  C      -0.935165      0.778265      6.730344
  C      -0.954218      3.893374      7.483696
  C      -1.012137      3.934488      5.934355
  N      -2.330572      3.663791      5.411988
  H      -0.232625      1.267279      6.036806
  H      -0.572613     -0.257172      6.870882
  H       0.151027      1.600707      8.401847
  H      -1.401431      0.844050      8.830869
  H      -0.684192      4.937375      5.605910
  H      -0.305905      3.209238      5.507064
  H      -1.441717      4.806617      7.857860
  H       0.117576      3.955969      7.774173
  H      -4.724389      3.654736      9.176041
  H      -3.744623      4.533981      7.986816
  H      -2.880568      2.052176      9.553296
  H      -2.351319      3.723756      9.841731
  C      -5.610801     -3.642823      9.364092
  C      -6.729499     -3.302829      8.369849
  C      -6.262385     -3.377748      6.939402
  C      -6.469088     -4.526054      6.163089
  C      -6.034685     -4.586650      4.834076
  C      -5.392141     -3.494801      4.259809
  C      -5.158297     -2.345905      5.029298
  C      -4.561009     -1.150797      4.369232
  O      -4.571837     -1.001249      3.157233
  N      -4.022907     -0.171728      5.242745
  C      -2.834663     -0.388121      5.801030
  C      -5.587286     -2.297645      6.360981
  C      -3.293268      7.161317     -0.356825
  C      -2.770716      7.611528      1.014550
  C      -3.828101      7.521625      2.086363
  C      -4.615807      8.630270      2.423165
  C      -5.641941      8.522359      3.366496
  C      -5.900186      7.301371      3.985469
  C      -5.105155      6.187171      3.682631
  C      -5.438093      4.866108      4.319661
  O      -6.602625      4.470670      4.361405
  N      -4.387209      4.118792      4.815516
  C      -3.162728      4.614700      5.073496
  C      -4.078342      6.306063      2.736897
  C     -10.417674     -2.432724      2.900711
  C      -8.890989     -2.563795      2.985009
  C      -8.200203     -1.223596      3.037776
  C      -7.783531     -0.561923      1.873370
  C      -7.148215      0.679950      1.940267
  C      -6.889445      1.275491      3.173445
  C      -7.304565      0.630033      4.343892
  C      -7.054602      1.173186      5.704172
  O      -7.862281      0.993167      6.626801
  N      -5.851260      1.827740      5.920099
  C      -5.653012      2.412571      7.128858
  C      -7.976804     -0.597531      4.264653
  H      -5.246190     -4.669234      9.210670
  H      -4.756131     -2.961145      9.231967
  H      -5.962687     -3.554570     10.402085
  H      -7.579074     -3.989582      8.507136
  H      -7.101831     -2.286636      8.574693
  H      -6.995957     -5.377944      6.600654
  H      -6.219491     -5.485200      4.242557
  H      -5.083662     -3.496027      3.213864
  H      -2.355783     -1.377024      5.891110
  H      -5.439916     -1.379790      6.933269
  H      -2.505099      7.229091     -1.120671
  H      -3.645945      6.120315     -0.318926
  H      -4.137661      7.788584     -0.677682
  H      -1.907328      6.988402      1.297858
  H      -2.407827      8.649107      0.947152
  H      -4.425067      9.589214      1.934713
  H      -6.246421      9.396813      3.614449
  H      -6.714585      7.194904      4.703355
  H      -2.906914      5.684429      5.056299
  H      -3.482524      5.426400      2.479226
  H     -10.711494     -1.873371      2.000193
  H     -10.809436     -1.889319      3.772978
  H     -10.902026     -3.419773      2.864494
  H      -8.520916     -3.131798      2.116601
  H      -8.617364     -3.140515      3.884177
  H      -7.947745     -1.034302      0.901139
  H      -6.827442      1.177228      1.023389
  H      -6.380682      2.236154      3.237570
  H      -6.485317      2.666213      7.799946
  H      -8.287938     -1.081587      5.192632
  N      -3.517318      1.905131      3.511623
  N      -3.399262      2.047464      2.299429
  H      -2.422861      1.929512      1.972695
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.973556240991
  N      -2.202400      0.730270      6.126311
  Mo     -3.741237      2.011883      5.284911
  N      -4.366671      2.633166      7.338676
  C      -3.918721      3.500953      8.397587
  C      -2.624505      2.989010      9.040528
  N      -1.569957      2.752458      8.077394
  C      -0.871060      1.493998      8.076498
  C      -0.885448      0.778690      6.712484
  C      -0.932109      3.891067      7.470970
  C      -0.989896      3.931969      5.921290
  N      -2.307029      3.648263      5.402234
  H      -0.188554      1.277267      6.020113
  H      -0.511356     -0.251754      6.851111
  H       0.191906      1.607839      8.386591
  H      -1.354702      0.836530      8.812828
  H      -0.672012      4.938049      5.592909
  H      -0.277786      3.213345      5.492962
  H      -1.428972      4.799351      7.844780
  H       0.138749      3.963914      7.762495
  H      -4.699585      3.622395      9.170396
  H      -3.732382      4.506051      7.974540
  H      -2.837414      2.037644      9.547934
  H      -2.324257      3.715637      9.825810
  C      -5.659414     -3.542364      9.414045
  C      -6.764661     -3.210666      8.401700
  C      -6.284941     -3.326809      6.978022
  C      -6.511495     -4.485934      6.224022
  C      -6.067756     -4.585095      4.900626
  C      -5.397277     -3.520291      4.308179
  C      -5.145185     -2.358958      5.054890
  C      -4.518083     -1.189552      4.375724
  O      -4.507293     -1.065469      3.160789
  N      -3.968831     -0.203783      5.237202
  C      -2.774126     -0.408186      5.784785
  C      -5.580886     -2.274438      6.382673
  C      -3.336047      7.171887     -0.326032
  C      -2.825442      7.633151      1.046186
  C      -3.881894      7.517690      2.116506
  C      -4.697064      8.606886      2.451275
  C      -5.721440      8.474239      3.393335
  C      -5.951139      7.247277      4.012153
  C      -5.129645      6.152141      3.710088
  C      -5.437226      4.821621      4.340829
  O      -6.595192      4.408102      4.385867
  N      -4.371881      4.086393      4.824263
  C      -3.150291      4.593269      5.074080
  C      -4.104542      6.296426      2.765931
  C     -10.441618     -2.361466      2.796349
  C      -8.921390     -2.536036      2.911305
  C      -8.194487     -1.216341      2.988592
  C      -7.745495     -0.554630      1.835951
  C      -7.084976      0.672851      1.922977
  C      -6.832411      1.251416      3.165595
  C      -7.272418      0.602335      4.325375
  C      -7.024151      1.124332      5.694716
  O      -7.831091      0.930547      6.614781
  N      -5.823009      1.782111      5.918266
  C      -5.624196      2.366380      7.127697
  C      -7.968676     -0.610094      4.224725
  H      -5.306653     -4.576310      9.286547
  H      -4.795431     -2.874838      9.275411
  H      -6.020068     -3.426601     10.446317
  H      -7.624355     -3.882453      8.547853
  H      -7.125055     -2.184898      8.577798
  H      -7.060420     -5.316514      6.675173
  H      -6.267800     -5.492251      4.327488
  H      -5.080064     -3.550264      3.265439
  H      -2.286159     -1.392837      5.870690
  H      -5.418819     -1.347327      6.935466
  H      -2.548616      7.258036     -1.088752
  H      -3.664108      6.122917     -0.288391
  H      -4.194541      7.779014     -0.648082
  H      -1.949168      7.028371      1.329444
  H      -2.485338      8.678560      0.980429
  H      -4.528686      9.570006      1.962861
  H      -6.347426      9.333712      3.640127
  H      -6.765046      7.120949      4.727300
  H      -2.904324      5.665055      5.059360
  H      -3.488772      5.431221      2.506419
  H     -10.701967     -1.789032      1.893734
  H     -10.836277     -1.813027      3.664061
  H     -10.952030     -3.334501      2.743528
  H      -8.549480     -3.107948      2.046168
  H      -8.683294     -3.126108      3.811189
  H      -7.906286     -1.014556      0.857241
  H      -6.741081      1.172314      1.015756
  H      -6.310117      2.202879      3.244565
  H      -6.457397      2.616098      7.799008
  H      -8.299368     -1.097824      5.143907
  N      -3.495992      1.880307      3.505061
  N      -3.400047      2.027959      2.289388
  H      -2.435296      1.884476      1.938073
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.973908081154
  N      -2.156623      0.706611      6.090847
  Mo     -3.701719      1.987866      5.272334
  N      -4.333421      2.579354      7.332430
  C      -3.888149      3.443395      8.394392
  C      -2.583221      2.938216      9.023690
  N      -1.532247      2.716682      8.052816
  C      -0.821731      1.464577      8.036940
  C      -0.836306      0.760988      6.665782
  C      -0.901518      3.866521      7.460284
  C      -0.956894      3.921177      5.910997
  N      -2.273125      3.632489      5.392546
  H      -0.147661      1.271790      5.973949
  H      -0.452647     -0.266770      6.793645
  H       0.241147      1.585148      8.344684
  H      -1.297324      0.795192      8.768130
  H      -0.646306      4.932690      5.592805
  H      -0.240206      3.211064      5.476327
  H      -1.408122      4.766727      7.840595
  H       0.167927      3.946358      7.755367
  H      -4.662983      3.548814      9.175768
  H      -3.717590      4.454352      7.979021
  H      -2.783104      1.981922      9.527154
  H      -2.284632      3.663250      9.811294
  C      -5.761783     -3.333727      9.462795
  C      -6.853693     -3.016625      8.430762
  C      -6.367395     -3.200338      7.016088
  C      -6.630478     -4.375180      6.299495
  C      -6.180055     -4.535840      4.984359
  C      -5.467572     -3.516960      4.360805
  C      -5.180066     -2.338743      5.069672
  C      -4.505477     -1.212488      4.363769
  O      -4.477470     -1.116048      3.146826
  N      -3.928297     -0.229691      5.212306
  C      -2.725259     -0.431718      5.738154
  C      -5.620743     -2.195369      6.391003
  C      -3.428860      7.193587     -0.294095
  C      -2.898391      7.664571      1.067564
  C      -3.932857      7.531411      2.157320
  C      -4.754955      8.608596      2.513394
  C      -5.760805      8.457189      3.472648
  C      -5.965351      7.223301      4.087055
  C      -5.136054      6.139970      3.763589
  C      -5.422573      4.797896      4.380496
  O      -6.578953      4.383197      4.450338
  N      -4.345865      4.066648      4.843569
  C      -3.124446      4.577598      5.086440
  C      -4.129720      6.303674      2.802335
  C     -10.364469     -2.418979      2.702213
  C      -8.843424     -2.586063      2.822296
  C      -8.125213     -1.264228      2.929838
  C      -7.684366     -0.575682      1.789573
  C      -7.039260      0.658118      1.899449
  C      -6.792956      1.214306      3.153530
  C      -7.219084      0.535706      4.302331
  C      -6.970750      1.035710      5.680671
  O      -7.757702      0.796102      6.606615
  N      -5.780190      1.713921      5.909269
  C      -5.588765      2.296534      7.120770
  C      -7.899347     -0.683475      4.178289
  H      -5.431112     -4.379069      9.375685
  H      -4.882955     -2.690510      9.306444
  H      -6.127198     -3.171798     10.487254
  H      -7.729261     -3.661980      8.598957
  H      -7.191016     -1.976384      8.562208
  H      -7.211680     -5.170315      6.773557
  H      -6.407063     -5.455427      4.441751
  H      -5.141808     -3.596458      3.323370
  H      -2.232812     -1.415389      5.807338
  H      -5.427052     -1.257243      6.914106
  H      -2.658225      7.291166     -1.072467
  H      -3.737818      6.139198     -0.246242
  H      -4.303957      7.785187     -0.599847
  H      -2.008637      7.071388      1.332865
  H      -2.574893      8.714867      0.996529
  H      -4.607034      9.576555      2.027861
  H      -6.392869      9.307233      3.736194
  H      -6.766356      7.081688      4.813819
  H      -2.885789      5.650900      5.085996
  H      -3.510654      5.447373      2.522223
  H     -10.625899     -1.833310      1.808399
  H     -10.767297     -1.889320      3.577805
  H     -10.866413     -3.395237      2.629895
  H      -8.464409     -3.138077      1.947257
  H      -8.609139     -3.193729      3.710685
  H      -7.840609     -1.018966      0.802407
  H      -6.703470      1.180833      1.002337
  H      -6.292008      2.174360      3.250200
  H      -6.425377      2.529101      7.793956
  H      -8.219638     -1.195100      5.088309
  N      -3.480994      1.872701      3.488183
  N      -3.422459      2.036432      2.270921
  H      -2.475549      1.865567      1.884112
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.974462864087
  N      -2.110693      0.695904      6.093440
  Mo     -3.675307      1.956596      5.283814
  N      -4.308715      2.537125      7.345731
  C      -3.868779      3.403098      8.408831
  C      -2.556063      2.912820      9.032777
  N      -1.506840      2.708858      8.056841
  C      -0.778705      1.467267      8.036158
  C      -0.788328      0.767246      6.663274
  C      -0.894039      3.869018      7.465030
  C      -0.954137      3.925190      5.915860
  N      -2.267888      3.620074      5.399513
  H      -0.108713      1.288390      5.970256
  H      -0.389428     -0.255862      6.787959
  H       0.283144      1.602279      8.341183
  H      -1.242905      0.789382      8.766729
  H      -0.657917      4.941191      5.598445
  H      -0.228750      3.225871      5.478305
  H      -1.412703      4.761176      7.847928
  H       0.174860      3.963565      7.757978
  H      -4.641933      3.498985      9.193011
  H      -3.709754      4.416808      7.995147
  H      -2.741492      1.952590      9.534201
  H      -2.263669      3.639555      9.820988
  C      -5.785168     -3.267809      9.505849
  C      -6.862271     -2.951878      8.458281
  C      -6.368068     -3.168792      7.051054
  C      -6.653132     -4.346714      6.348175
  C      -6.196523     -4.535568      5.038645
  C      -5.457431     -3.541483      4.406459
  C      -5.147405     -2.361470      5.101894
  C      -4.447383     -1.258672      4.385715
  O      -4.402852     -1.183388      3.168016
  N      -3.873312     -0.266173      5.224957
  C      -2.665565     -0.449990      5.742852
  C      -5.592731     -2.190785      6.418486
  C      -3.525536      7.149041     -0.294742
  C      -2.980836      7.630427      1.057749
  C      -3.998815      7.491279      2.162165
  C      -4.823128      8.562966      2.529236
  C      -5.815161      8.404762      3.501584
  C      -6.002805      7.170037      4.119098
  C      -5.169615      6.092649      3.786427
  C      -5.436840      4.749565      4.409904
  O      -6.589342      4.327940      4.499647
  N      -4.348383      4.029103      4.862576
  C      -3.132896      4.554921      5.100604
  C      -4.177747      6.262657      2.811125
  C     -10.391547     -2.287689      2.583694
  C      -8.880943     -2.508661      2.742520
  C      -8.119412     -1.213228      2.871205
  C      -7.627990     -0.538570      1.743415
  C      -6.940050      0.669934      1.871795
  C      -6.700884      1.212892      3.132720
  C      -7.177946      0.548630      4.269624
  C      -6.942434      1.038048      5.653666
  O      -7.748819      0.811260      6.566268
  N      -5.742052      1.688762      5.906605
  C      -5.561659      2.257186      7.125094
  C      -7.901999     -0.643270      4.126168
  H      -5.470539     -4.319755      9.440524
  H      -4.894597     -2.641364      9.346410
  H      -6.157230     -3.081791     10.523736
  H      -7.750031     -3.579386      8.630308
  H      -7.183292     -1.903883      8.567268
  H      -7.256460     -5.121578      6.828076
  H      -6.440307     -5.457092      4.506799
  H      -5.128061     -3.642363      3.371826
  H      -2.159528     -1.427066      5.808800
  H      -5.378204     -1.252217      6.932239
  H      -2.767021      7.251508     -1.084264
  H      -3.822919      6.091861     -0.238748
  H      -4.410875      7.730498     -0.590168
  H      -2.081605      7.046994      1.312936
  H      -2.668656      8.683370      0.978527
  H      -4.689121      9.531494      2.040943
  H      -6.449626      9.250427      3.773250
  H      -6.792260      7.023746      4.857448
  H      -2.908455      5.631456      5.103500
  H      -3.556232      5.410850      2.522973
  H     -10.609366     -1.693266      1.684094
  H     -10.797604     -1.744138      3.449242
  H     -10.925468     -3.245706      2.497864
  H      -8.499223     -3.072983      1.876618
  H      -8.691681     -3.125349      3.635807
  H      -7.778029     -0.973651      0.751686
  H      -6.564314      1.181849      0.984496
  H      -6.166917      2.153553      3.243291
  H      -6.403909      2.492424      7.790661
  H      -8.261825     -1.144349      5.027129
  N      -3.464278      1.845057      3.498457
  N      -3.426018      2.010854      2.282087
  H      -2.489460      1.826481      1.879655
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.974846837771
  N      -2.044434      0.703425      6.085499
  Mo     -3.633636      1.932489      5.280611
  N      -4.290322      2.486367      7.344011
  C      -3.870108      3.353329      8.414992
  C      -2.549566      2.886883      9.039749
  N      -1.493989      2.713506      8.065612
  C      -0.738849      1.488234      8.040218
  C      -0.725958      0.799616      6.662089
  C      -0.903142      3.891011      7.485013
  C      -0.956761      3.953918      5.936362
  N      -2.261410      3.624943      5.409843
  H      -0.053208      1.339451      5.977052
  H      -0.305836     -0.216275      6.780654
  H       0.317808      1.644789      8.352667
  H      -1.192495      0.795049      8.762820
  H      -0.680302      4.977212      5.624661
  H      -0.214183      3.273240      5.498766
  H      -1.442886      4.768939      7.871222
  H       0.162083      4.006475      7.784073
  H      -4.646887      3.427080      9.197856
  H      -3.730735      4.373383      8.009627
  H      -2.715256      1.918999      9.533283
  H      -2.274818      3.613051      9.834590
  C      -5.789856     -3.196127      9.506451
  C      -6.855034     -2.851519      8.456234
  C      -6.371874     -3.101603      7.050892
  C      -6.718097     -4.264272      6.350632
  C      -6.268280     -4.481534      5.042871
  C      -5.476005     -3.530373      4.409862
  C      -5.105719     -2.366599      5.102676
  C      -4.350292     -1.303019      4.384689
  O      -4.270737     -1.256336      3.167577
  N      -3.785137     -0.299044      5.216217
  C      -2.573548     -0.453375      5.730641
  C      -5.544586     -2.168477      6.417056
  C      -3.511419      7.119720     -0.272301
  C      -2.990784      7.606562      1.087769
  C      -4.021657      7.455834      2.178505
  C      -4.862745      8.518125      2.533804
  C      -5.866104      8.349039      3.492349
  C      -6.047158      7.113462      4.109087
  C      -5.196397      6.046080      3.790556
  C      -5.447444      4.703977      4.423216
  O      -6.592308      4.260321      4.500076
  N      -4.346784      3.997408      4.870129
  C      -3.143799      4.544735      5.114750
  C      -4.193819      6.225942      2.827882
  C     -10.426080     -2.275597      2.567721
  C      -8.912699     -2.496523      2.694284
  C      -8.150934     -1.202382      2.837926
  C      -7.682724     -0.500649      1.716598
  C      -6.990263      0.703662      1.859956
  C      -6.725589      1.215795      3.128101
  C      -7.180399      0.526213      4.258617
  C      -6.923188      0.987227      5.647469
  O      -7.726479      0.763446      6.563612
  N      -5.720281      1.634473      5.897775
  C      -5.539064      2.194461      7.118607
  C      -7.910050     -0.660785      4.100963
  H      -5.514224     -4.259630      9.452226
  H      -4.876689     -2.604587      9.340128
  H      -6.153689     -2.986137     10.522491
  H      -7.766086     -3.442198      8.635865
  H      -7.136083     -1.790924      8.553087
  H      -7.362821     -5.004395      6.831422
  H      -6.558647     -5.390673      4.513353
  H      -5.153137     -3.652410      3.375305
  H      -2.046339     -1.419529      5.793872
  H      -5.277470     -1.244206      6.931317
  H      -2.743542      7.231328     -1.051332
  H      -3.798100      6.059658     -0.222425
  H      -4.399062      7.691415     -0.579416
  H      -2.087689      7.034760      1.355620
  H      -2.690232      8.662908      1.012110
  H      -4.734200      9.487657      2.046302
  H      -6.513778      9.187543      3.754641
  H      -6.842919      6.960408      4.839195
  H      -2.939802      5.625547      5.126422
  H      -3.555024      5.382563      2.552642
  H     -10.661706     -1.663142      1.685125
  H     -10.817415     -1.751112      3.451561
  H     -10.959301     -3.232977      2.472145
  H      -8.545081     -3.041531      1.810236
  H      -8.705622     -3.132171      3.570743
  H      -7.853193     -0.912279      0.718331
  H      -6.630089      1.235813      0.978439
  H      -6.187721      2.153055      3.247751
  H      -6.382688      2.419003      7.786302
  H      -8.251939     -1.182907      4.996757
  N      -3.414567      1.829820      3.496010
  N      -3.392767      1.998054      2.280638
  H      -2.466704      1.799418      1.864011
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.975384631512
  N      -2.007426      0.698051      6.059416
  Mo     -3.616059      1.912501      5.279182
  N      -4.266021      2.445970      7.348688
  C      -3.848670      3.312207      8.421253
  C      -2.516361      2.858706      9.031109
  N      -1.467120      2.702350      8.046575
  C      -0.697268      1.486081      8.008445
  C      -0.685615      0.806291      6.625803
  C      -0.891857      3.889542      7.469628
  C      -0.953305      3.957598      5.921961
  N      -2.257762      3.617934      5.401341
  H      -0.022946      1.356550      5.939392
  H      -0.254250     -0.205518      6.734931
  H       0.359372      1.653907      8.315219
  H      -1.137902      0.783006      8.729582
  H      -0.689272      4.984697      5.611905
  H      -0.205865      3.286908      5.477536
  H      -1.439790      4.759224      7.862757
  H       0.173383      4.015463      7.764420
  H      -4.619309      3.370242      9.211484
  H      -3.726692      4.336565      8.021286
  H      -2.665514      1.886288      9.521021
  H      -2.243192      3.583494      9.827824
  C      -5.838301     -3.076796      9.542840
  C      -6.899293     -2.756757      8.480863
  C      -6.412255     -3.042431      7.083639
  C      -6.777830     -4.209125      6.400427
  C      -6.321536     -4.459099      5.100699
  C      -5.504652     -3.536202      4.457868
  C      -5.117463     -2.366851      5.132266
  C      -4.332996     -1.333548      4.401249
  O      -4.219340     -1.327516      3.185643
  N      -3.750529     -0.324685      5.215159
  C      -2.529105     -0.463722      5.706725
  C      -5.560738     -2.137752      6.440033
  C      -3.574631      7.112558     -0.246098
  C      -3.045279      7.597440      1.111258
  C      -4.067282      7.440481      2.209339
  C      -4.909344      8.499053      2.573059
  C      -5.904972      8.324489      3.538675
  C      -6.076857      7.087174      4.154358
  C      -5.224888      6.023490      3.827223
  C      -5.463295      4.680241      4.462500
  O      -6.605051      4.231840      4.553361
  N      -4.351874      3.976536      4.888229
  C      -3.150706      4.532033      5.120775
  C      -4.229916      6.208707      2.857854
  C     -10.409567     -2.223443      2.477485
  C      -8.904573     -2.482892      2.627243
  C      -8.112788     -1.209316      2.789614
  C      -7.613893     -0.511519      1.678866
  C      -6.896472      0.675841      1.839418
  C      -6.639309      1.174401      3.114636
  C      -7.125114      0.489202      4.234981
  C      -6.884921      0.941086      5.629556
  O      -7.707942      0.728564      6.530698
  N      -5.682480      1.582557      5.899056
  C      -5.512184      2.145147      7.120578
  C      -7.875932     -0.681981      4.059318
  H      -5.563788     -4.141604      9.515862
  H      -4.923887     -2.490712      9.365501
  H      -6.205315     -2.841546     10.552162
  H      -7.812423     -3.340314      8.672782
  H      -7.178389     -1.693395      8.549229
  H      -7.441518     -4.927278      6.888695
  H      -6.624698     -5.372348      4.585673
  H      -5.172751     -3.687392      3.430088
  H      -1.991066     -1.424528      5.759505
  H      -5.275728     -1.212332      6.941822
  H      -2.813113      7.228873     -1.030636
  H      -3.857868      6.051523     -0.197789
  H      -4.466433      7.682251     -0.544800
  H      -2.137928      7.028686      1.370987
  H      -2.749144      8.655067      1.035650
  H      -4.787825      9.470181      2.086945
  H      -6.553515      9.160214      3.807616
  H      -6.866374      6.930380      4.890462
  H      -2.954836      5.614269      5.137112
  H      -3.588536      5.368898      2.577562
  H     -10.615993     -1.602289      1.593723
  H     -10.801814     -1.692302      3.356918
  H     -10.964704     -3.166996      2.370192
  H      -8.536065     -3.033772      1.747262
  H      -8.727516     -3.126250      3.504195
  H      -7.781473     -0.912606      0.675860
  H      -6.512138      1.205671      0.966762
  H      -6.083462      2.099271      3.245688
  H      -6.359519      2.361688      7.786107
  H      -8.241792     -1.202115      4.946879
  N      -3.420026      1.813550      3.491988
  N      -3.433875      1.982370      2.275917
  H      -2.524290      1.771151      1.829324
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.975825043969
  N      -1.961462      0.683181      6.039584
  Mo     -3.585957      1.885697      5.282454
  N      -4.239990      2.388882      7.354112
  C      -3.824340      3.244893      8.435905
  C      -2.481068      2.801323      9.029309
  N      -1.435714      2.672808      8.036024
  C      -0.644786      1.470201      7.982105
  C      -0.635207      0.801867      6.593745
  C      -0.879526      3.875106      7.471491
  C      -0.941803      3.956258      5.924877
  N      -2.242684      3.605209      5.403481
  H       0.015249      1.363518      5.904573
  H      -0.191627     -0.205882      6.691635
  H       0.411119      1.653141      8.282861
  H      -1.068075      0.753006      8.699990
  H      -0.691834      4.989611      5.623754
  H      -0.185468      3.299710      5.474155
  H      -1.441457      4.732455      7.872344
  H       0.183417      4.014624      7.768348
  H      -4.588640      3.281339      9.233716
  H      -3.719933      4.276407      8.049510
  H      -2.614157      1.819990      9.505907
  H      -2.213469      3.518676      9.834942
  C      -5.896235     -2.918421      9.568274
  C      -6.951962     -2.609426      8.497663
  C      -6.470752     -2.941703      7.108800
  C      -6.878305     -4.105001      6.443452
  C      -6.422310     -4.396543      5.151843
  C      -5.564353     -3.519113      4.498771
  C      -5.138605     -2.351932      5.153691
  C      -4.301909     -1.367568      4.415201
  O      -4.148831     -1.401720      3.203545
  N      -3.705080     -0.358117      5.216828
  C      -2.475653     -0.482617      5.686362
  C      -5.579908     -2.083439      6.454666
  C      -3.692306      7.093209     -0.229648
  C      -3.128644      7.579474      1.113297
  C      -4.122292      7.420273      2.236732
  C      -4.955419      8.477662      2.624465
  C      -5.926725      8.299936      3.614436
  C      -6.083486      7.060053      4.229605
  C      -5.240201      5.997426      3.876435
  C      -5.465435      4.649754      4.506492
  O      -6.606108      4.206545      4.631488
  N      -4.345197      3.948597      4.912438
  C      -3.146146      4.513008      5.137291
  C      -4.268679      6.186424      2.884784
  C     -10.347300     -2.226679      2.394736
  C      -8.845039     -2.492688      2.562970
  C      -8.050277     -1.222838      2.735005
  C      -7.538410     -0.526344      1.629172
  C      -6.822478      0.660531      1.796985
  C      -6.580867      1.160591      3.075215
  C      -7.080678      0.477155      4.190723
  C      -6.862407      0.935875      5.587139
  O      -7.687653      0.698426      6.479903
  N      -5.649333      1.547081      5.882919
  C      -5.486435      2.094498      7.113677
  C      -7.826684     -0.696002      4.007513
  H      -5.640175     -3.988221      9.570884
  H      -4.971447     -2.353090      9.375981
  H      -6.259532     -2.649060     10.570601
  H      -7.875737     -3.170320      8.707176
  H      -7.211267     -1.539311      8.535383
  H      -7.574008     -4.787379      6.938695
  H      -6.756145     -5.307445      4.651532
  H      -5.226607     -3.708345      3.479437
  H      -1.925456     -1.437252      5.724196
  H      -5.258221     -1.163156      6.943585
  H      -2.951953      7.210899     -1.034169
  H      -3.972136      6.031136     -0.172745
  H      -4.592957      7.661279     -0.504509
  H      -2.213889      7.012412      1.349493
  H      -2.837079      8.638097      1.030391
  H      -4.845525      9.450739      2.139069
  H      -6.568694      9.134646      3.902276
  H      -6.856032      6.899364      4.982920
  H      -2.960855      5.596811      5.162251
  H      -3.635205      5.347364      2.585025
  H     -10.539753     -1.604189      1.508572
  H     -10.747715     -1.693869      3.269621
  H     -10.904872     -3.168158      2.280631
  H      -8.468542     -3.044981      1.687202
  H      -8.682147     -3.136414      3.441805
  H      -7.697446     -0.927318      0.624503
  H      -6.428961      1.190964      0.928503
  H      -6.027104      2.085608      3.210922
  H      -6.338340      2.307545      7.774172
  H      -8.204265     -1.215416      4.891121
  N      -3.410369      1.792023      3.493049
  N      -3.462617      1.961058      2.277363
  H      -2.565986      1.747123      1.802771
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.976320865682
  N      -1.895096      0.680103      6.032611
  Mo     -3.542779      1.856144      5.289263
  N      -4.209278      2.330894      7.362338
  C      -3.807266      3.183312      8.452320
  C      -2.454951      2.758990      9.038621
  N      -1.408596      2.660814      8.042757
  C      -0.592182      1.475481      7.979781
  C      -0.570579      0.817996      6.586448
  C      -0.875169      3.878663      7.489276
  C      -0.934876      3.968590      5.943517
  N      -2.228280      3.597813      5.416778
  H       0.070299      1.394461      5.900584
  H      -0.110218     -0.182961      6.676611
  H       0.459629      1.678904      8.281486
  H      -0.999558      0.744284      8.692715
  H      -0.703594      5.008153      5.648739
  H      -0.165057      3.329669      5.490438
  H      -1.454900      4.721654      7.895224
  H       0.184004      4.036594      7.790346
  H      -4.570539      3.196238      9.251788
  H      -3.723752      4.220769      8.076689
  H      -2.569268      1.769980      9.504139
  H      -2.200143      3.471838      9.852312
  C      -5.932509     -2.800422      9.573267
  C      -6.974320     -2.474413      8.494352
  C      -6.501565     -2.844871      7.112531
  C      -6.966631     -3.988275      6.450812
  C      -6.515119     -4.313583      5.165351
  C      -5.605274     -3.488733      4.514234
  C      -5.124434     -2.340375      5.164736
  C      -4.223228     -1.411748      4.431595
  O      -4.034103     -1.480884      3.225746
  N      -3.626454     -0.395226      5.223400
  C      -2.390387     -0.494021      5.678991
  C      -5.560163     -2.040805      6.460451
  C      -3.782337      7.051064     -0.220966
  C      -3.207046      7.548388      1.112778
  C      -4.183898      7.381579      2.249633
  C      -5.022844      8.431036      2.646220
  C      -5.979267      8.245376      3.649189
  C      -6.115116      7.005045      4.268491
  C      -5.265298      5.950733      3.906389
  C      -5.469827      4.601024      4.539483
  O      -6.604442      4.148876      4.684645
  N      -4.337017      3.910973      4.932059
  C      -3.146541      4.492468      5.156954
  C      -4.308865      6.147571      2.901827
  C     -10.348821     -2.169522      2.326445
  C      -8.854230     -2.471760      2.500574
  C      -8.032224     -1.221722      2.690713
  C      -7.499699     -0.524560      1.594821
  C      -6.760940      0.645624      1.779074
  C      -6.517845      1.127944      3.063917
  C      -7.037993      0.444006      4.169460
  C      -6.822876      0.887290      5.571162
  O      -7.669958      0.677322      6.450106
  N      -5.607305      1.486955      5.880759
  C      -5.452475      2.028765      7.114858
  C      -7.806310     -0.712150      3.969893
  H      -5.712301     -3.877941      9.595154
  H      -4.988582     -2.269952      9.374726
  H      -6.289072     -2.502019     10.569771
  H      -7.917561     -2.999139      8.710695
  H      -7.197177     -1.395471      8.512533
  H      -7.703114     -4.628014      6.943907
  H      -6.892651     -5.209078      4.668340
  H      -5.268168     -3.706343      3.500573
  H      -1.821528     -1.437940      5.709183
  H      -5.190662     -1.137725      6.947297
  H      -3.054123      7.174908     -1.035556
  H      -4.049295      5.985970     -0.157814
  H      -4.693044      7.607931     -0.485521
  H      -2.282386      6.993611      1.339199
  H      -2.929468      8.610187      1.022148
  H      -4.929444      9.404333      2.157858
  H      -6.626134      9.073941      3.943662
  H      -6.876680      6.837633      5.031437
  H      -2.977806      5.578729      5.188493
  H      -3.671304      5.314327      2.595046
  H     -10.520723     -1.532494      1.446437
  H     -10.742175     -1.637246      3.204833
  H     -10.927408     -3.096354      2.198354
  H      -8.484852     -3.023212      1.621228
  H      -8.710752     -3.128149      3.373539
  H      -7.662508     -0.911334      0.585223
  H      -6.351275      1.177183      0.918843
  H      -5.944974      2.039437      3.210304
  H      -6.308317      2.231469      7.773446
  H      -8.200623     -1.232219      4.845692
  N      -3.368782      1.767111      3.499594
  N      -3.443673      1.931469      2.283915
  H      -2.554476      1.720565      1.794125
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.976873094721
  N      -1.832072      0.687435      6.031452
  Mo     -3.503499      1.835166      5.297348
  N      -4.184953      2.278436      7.369819
  C      -3.799513      3.123200      8.472505
  C      -2.440886      2.716723      9.054498
  N      -1.391411      2.654303      8.059253
  C      -0.547125      1.488868      7.987925
  C      -0.510903      0.843694      6.589235
  C      -0.882717      3.888933      7.519919
  C      -0.936960      3.989477      5.975175
  N      -2.220397      3.598126      5.438446
  H       0.120638      1.435948      5.908282
  H      -0.033443     -0.150177      6.671110
  H       0.499172      1.715136      8.291631
  H      -0.936584      0.743067      8.695508
  H      -0.725312      5.035418      5.688314
  H      -0.151759      3.370008      5.521631
  H      -1.481715      4.715871      7.930910
  H       0.171312      4.066092      7.828112
  H      -4.564116      3.109022      9.270436
  H      -3.736689      4.167543      8.111661
  H      -2.538313      1.718017      9.502820
  H      -2.202179      3.420581      9.880634
  C      -5.948768     -2.710793      9.554515
  C      -6.983056     -2.379009      8.470591
  C      -6.515884     -2.770805      7.093068
  C      -7.024111     -3.891540      6.425087
  C      -6.574476     -4.234398      5.143054
  C      -5.623090     -3.449340      4.502229
  C      -5.100187     -2.323519      5.159465
  C      -4.136664     -1.445947      4.445881
  O      -3.879903     -1.566578      3.255260
  N      -3.547886     -0.424328      5.234510
  C      -2.306081     -0.495127      5.678283
  C      -5.535186     -2.007283      6.450835
  C      -3.821820      6.994741     -0.218167
  C      -3.252574      7.506000      1.112579
  C      -4.227061      7.335769      2.250838
  C      -5.078194      8.377928      2.640555
  C      -6.031257      8.188938      3.646107
  C      -6.151543      6.951710      4.274816
  C      -5.289270      5.905401      3.919430
  C      -5.476809      4.558451      4.563190
  O      -6.604467      4.090880      4.712025
  N      -4.333366      3.878578      4.947316
  C      -3.152561      4.477820      5.177561
  C      -4.336544      6.105210      2.912171
  C     -10.375245     -2.122398      2.316699
  C      -8.883101     -2.447813      2.466464
  C      -8.043627     -1.210379      2.667308
  C      -7.515331     -0.502596      1.576118
  C      -6.765151      0.658193      1.769767
  C      -6.506627      1.121530      3.058670
  C      -7.021371      0.426859      4.158876
  C      -6.795500      0.852870      5.564356
  O      -7.654580      0.665333      6.436409
  N      -5.574706      1.438577      5.878343
  C      -5.424376      1.969121      7.117247
  C      -7.802330     -0.719821      3.951400
  H      -5.747081     -3.791510      9.590059
  H      -4.995114     -2.199794      9.351324
  H      -6.300776     -2.394388     10.547020
  H      -7.936106     -2.883567      8.691899
  H      -7.187079     -1.296127      8.476100
  H      -7.792997     -4.498485      6.909765
  H      -6.986229     -5.111303      4.640242
  H      -5.286174     -3.680871      3.491848
  H      -1.716145     -1.426120      5.701644
  H      -5.129842     -1.122382      6.942345
  H      -3.095101      7.122438     -1.033392
  H      -4.077711      5.927320     -0.150694
  H      -4.738265      7.540730     -0.485557
  H      -2.321179      6.964539      1.343188
  H      -2.987936      8.570467      1.014651
  H      -4.996870      9.348616      2.145101
  H      -6.687228      9.012121      3.935068
  H      -6.909743      6.780669      5.040116
  H      -3.000832      5.566516      5.212814
  H      -3.689151      5.277006      2.612827
  H     -10.546399     -1.464468      1.452116
  H     -10.750354     -1.602161      3.210090
  H     -10.969489     -3.037323      2.176385
  H      -8.531763     -2.987605      1.572585
  H      -8.736123     -3.121877      3.325577
  H      -7.693334     -0.872489      0.562863
  H      -6.359695      1.198990      0.913450
  H      -5.922674      2.025245      3.209517
  H      -6.282266      2.157607      7.777264
  H      -8.193915     -1.247778      4.823281
  N      -3.308803      1.750447      3.509489
  N      -3.386696      1.903713      2.292189
  H      -2.495352      1.700230      1.804743
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.977452607451
  N      -1.773538      0.686876      6.021924
  Mo     -3.472492      1.805550      5.307153
  N      -4.153854      2.226914      7.381267
  C      -3.775200      3.069653      8.488538
  C      -2.407062      2.681478      9.059671
  N      -1.362215      2.646403      8.058015
  C      -0.494241      1.499109      7.977062
  C      -0.452849      0.862311      6.574631
  C      -0.878562      3.893421      7.523889
  C      -0.938409      3.998936      5.979613
  N      -2.216637      3.587491      5.445326
  H       0.165762      1.468306      5.893957
  H       0.040739     -0.124043      6.649178
  H       0.548579      1.745907      8.276283
  H      -0.863954      0.742293      8.683417
  H      -0.746334      5.049359      5.695556
  H      -0.143617      3.394947      5.522123
  H      -1.491459      4.707325      7.940432
  H       0.172640      4.088403      7.830918
  H      -4.535620      3.037178      9.289806
  H      -3.731581      4.117373      8.134619
  H      -2.485792      1.676967      9.498549
  H      -2.176644      3.381505      9.891408
  C      -5.987293     -2.583236      9.544060
  C      -7.015023     -2.268584      8.449008
  C      -6.544373     -2.690626      7.081702
  C      -7.082587     -3.798405      6.416234
  C      -6.627330     -4.168528      5.143580
  C      -5.638362     -3.424872      4.510436
  C      -5.084625     -2.312703      5.166082
  C      -4.059858     -1.493264      4.471504
  O      -3.741738     -1.670969      3.301997
  N      -3.479340     -0.460756      5.250579
  C      -2.229547     -0.503841      5.674186
  C      -5.528477     -1.968251      6.446835
  C      -3.876212      6.948302     -0.195254
  C      -3.315298      7.470353      1.134675
  C      -4.287841      7.289716      2.272978
  C      -5.155658      8.319874      2.657796
  C      -6.105309      8.121028      3.664733
  C      -6.205651      6.885095      4.299611
  C      -5.327203      5.851055      3.948102
  C      -5.492897      4.504826      4.598252
  O      -6.612333      4.020866      4.754781
  N      -4.336255      3.836685      4.966352
  C      -3.163270      4.452884      5.189718
  C      -4.377835      6.060748      2.939828
  C     -10.386030     -2.039398      2.262436
  C      -8.905823     -2.409300      2.425650
  C      -8.034247     -1.196384      2.640124
  C      -7.476222     -0.499907      1.556383
  C      -6.698809      0.640338      1.761386
  C      -6.443621      1.094578      3.054394
  C      -6.987361      0.410910      4.147005
  C      -6.768966      0.829978      5.556372
  O      -7.641592      0.655847      6.417369
  N      -5.540675      1.390974      5.884977
  C      -5.392078      1.913204      7.128035
  C      -7.794029     -0.715955      3.928380
  H      -5.792178     -3.664042      9.604425
  H      -5.029372     -2.082955      9.333705
  H      -6.340886     -2.242838     10.528006
  H      -7.972284     -2.762133      8.676657
  H      -7.212526     -1.184536      8.430110
  H      -7.879148     -4.373209      6.895209
  H      -7.062945     -5.034731      4.642374
  H      -5.292667     -3.679083      3.508537
  H      -1.620308     -1.422379      5.689130
  H      -5.095785     -1.095400      6.936471
  H      -3.150696      7.084393     -1.010154
  H      -4.117709      5.877673     -0.126419
  H      -4.799677      7.481379     -0.464560
  H      -2.376518      6.942987      1.367738
  H      -3.065830      8.538217      1.033887
  H      -5.089767      9.289319      2.157708
  H      -6.773801      8.935302      3.950003
  H      -6.960228      6.705434      5.066419
  H      -3.027002      5.543770      5.223758
  H      -3.716962      5.241264      2.645868
  H     -10.526826     -1.370855      1.400512
  H     -10.754924     -1.513466      3.155057
  H     -11.006567     -2.934506      2.109288
  H      -8.561054     -2.954668      1.532567
  H      -8.786335     -3.090662      3.283089
  H      -7.653070     -0.862403      0.540290
  H      -6.269981      1.172908      0.911359
  H      -5.837507      1.982230      3.211826
  H      -6.250790      2.094911      7.788615
  H      -8.207165     -1.236711      4.794365
  N      -3.280027      1.719726      3.518907
  N      -3.371468      1.858955      2.300306
  H      -2.482437      1.661694      1.806723
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.978152437155
  N      -1.744372      0.690438      6.017364
  Mo     -3.469535      1.789570      5.323557
  N      -4.139433      2.203569      7.396959
  C      -3.756767      3.044083      8.506076
  C      -2.381481      2.662480      9.064476
  N      -1.343625      2.644543      8.054647
  C      -0.459084      1.511047      7.964319
  C      -0.421971      0.878241      6.559410
  C      -0.878975      3.898191      7.519398
  C      -0.948313      4.003249      5.974550
  N      -2.225695      3.578527      5.449653
  H       0.182371      1.495358      5.876131
  H       0.081591     -0.102565      6.626982
  H       0.582660      1.774156      8.252601
  H      -0.808761      0.748318      8.674384
  H      -0.768825      5.055384      5.689385
  H      -0.151094      3.405015      5.513983
  H      -1.498201      4.705091      7.940264
  H       0.171485      4.105445      7.820909
  H      -4.512245      3.004054      9.311593
  H      -3.722380      4.092900      8.155262
  H      -2.449997      1.653495      9.494506
  H      -2.151749      3.357734      9.900765
  C      -5.992134     -2.514287      9.530966
  C      -7.034755     -2.254159      8.435374
  C      -6.553262     -2.681637      7.073331
  C      -7.084158     -3.793133      6.408987
  C      -6.619826     -4.166574      5.140870
  C      -5.623960     -3.426698      4.513636
  C      -5.073935     -2.312884      5.170701
  C      -4.005746     -1.526858      4.505244
  O      -3.611911     -1.760427      3.367952
  N      -3.450343     -0.482846      5.284531
  C      -2.190637     -0.505210      5.683100
  C      -5.534155     -1.960476      6.442945
  C      -3.901554      6.891342     -0.178511
  C      -3.355072      7.433689      1.149304
  C      -4.331057      7.250948      2.284579
  C      -5.212455      8.273614      2.658275
  C      -6.162794      8.072549      3.664198
  C      -6.251034      6.840826      4.309373
  C      -5.360327      5.814143      3.967094
  C      -5.513798      4.470623      4.623368
  O      -6.628632      3.980506      4.790476
  N      -4.349301      3.808831      4.981860
  C      -3.179053      4.434688      5.193016
  C      -4.409801      6.026542      2.960240
  C     -10.407428     -1.927752      2.218786
  C      -8.942340     -2.342896      2.408635
  C      -8.039559     -1.154291      2.628116
  C      -7.439894     -0.488804      1.547520
  C      -6.632908      0.629671      1.754927
  C      -6.390558      1.092942      3.047816
  C      -6.977054      0.439972      4.136641
  C      -6.776827      0.869630      5.547588
  O      -7.665278      0.711070      6.394194
  N      -5.533460      1.382400      5.897893
  C      -5.381113      1.897218      7.145548
  C      -7.810423     -0.666421      3.915622
  H      -5.759541     -3.586482      9.609832
  H      -5.052264     -1.985543      9.306655
  H      -6.352413     -2.168015     10.510419
  H      -7.973478     -2.776773      8.673954
  H      -7.270353     -1.178034      8.398280
  H      -7.881486     -4.368600      6.885831
  H      -7.050660     -5.035266      4.639797
  H      -5.262997     -3.684608      3.517722
  H      -1.567396     -1.414215      5.690314
  H      -5.099921     -1.087915      6.931870
  H      -3.173262      7.029386     -0.990611
  H      -4.128443      5.818263     -0.100338
  H      -4.830388      7.409351     -0.458343
  H      -2.411363      6.919966      1.392783
  H      -3.118513      8.503539      1.039838
  H      -5.156222      9.239352      2.149893
  H      -6.840852      8.881837      3.940761
  H      -7.004547      6.657793      5.076322
  H      -3.049771      5.527002      5.215457
  H      -3.739468      5.211023      2.676236
  H     -10.510813     -1.259529      1.351199
  H     -10.774276     -1.385354      3.102330
  H     -11.054891     -2.802199      2.058140
  H      -8.600709     -2.904182      1.524205
  H      -8.858037     -3.021324      3.272059
  H      -7.604645     -0.859944      0.532499
  H      -6.170321      1.138069      0.907674
  H      -5.761640      1.963984      3.205529
  H      -6.239130      2.083590      7.805131
  H      -8.253226     -1.166256      4.778896
  N      -3.275468      1.692062      3.535205
  N      -3.354893      1.805511      2.312407
  H      -2.458221      1.610864      1.832080
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.978956021176
  N      -1.689915      0.690853      6.018274
  Mo     -3.439462      1.765651      5.340897
  N      -4.109837      2.162310      7.412783
  C      -3.732844      3.002659      8.524777
  C      -2.350389      2.635849      9.076131
  N      -1.315709      2.638465      8.062631
  C      -0.412138      1.520716      7.965792
  C      -0.369146      0.894490      6.557503
  C      -0.870713      3.900899      7.531244
  C      -0.942983      4.008787      5.986084
  N      -2.215743      3.567510      5.464384
  H       0.224371      1.524256      5.876454
  H       0.147292     -0.079688      6.620519
  H       0.625974      1.800679      8.251301
  H      -0.746033      0.749577      8.674418
  H      -0.778912      5.063979      5.703462
  H      -0.138954      3.421309      5.523794
  H      -1.501165      4.697728      7.954764
  H       0.176776      4.122994      7.832602
  H      -4.485206      2.950423      9.332451
  H      -3.712510      4.052842      8.177449
  H      -2.404486      1.623052      9.499128
  H      -2.127593      3.328761      9.916402
  C      -6.041831     -2.393306      9.501373
  C      -7.074367     -2.150065      8.392282
  C      -6.582184     -2.603363      7.041938
  C      -7.136125     -3.701166      6.373759
  C      -6.659443     -4.097729      5.117304
  C      -5.624835     -3.397934      4.506831
  C      -5.050906     -2.298188      5.168193
  C      -3.924434     -1.568102      4.536488
  O      -3.459031     -1.865792      3.441072
  N      -3.388639     -0.511229      5.310926
  C      -2.121284     -0.510288      5.688913
  C      -5.528023     -1.920775      6.427114
  C      -3.978245      6.826009     -0.170936
  C      -3.426906      7.390349      1.145719
  C      -4.389141      7.204348      2.292274
  C      -5.280002      8.218091      2.667982
  C      -6.217368      8.011984      3.685061
  C      -6.283691      6.783608      4.339463
  C      -5.383710      5.765839      3.994392
  C      -5.517294      4.422789      4.654989
  O      -6.626221      3.927487      4.843822
  N      -4.342530      3.772159      5.002848
  C      -3.179412      4.412041      5.209492
  C      -4.445932      5.983884      2.976496
  C     -10.417087     -1.856342      2.185066
  C      -8.960251     -2.304283      2.366276
  C      -8.035187     -1.136944      2.605207
  C      -7.422278     -0.468954      1.533654
  C      -6.597192      0.633214      1.756009
  C      -6.350589      1.076903      3.055265
  C      -6.947907      0.419451      4.135455
  C      -6.743059      0.829920      5.552875
  O      -7.626649      0.653203      6.400469
  N      -5.498363      1.337699      5.908944
  C      -5.349819      1.846881      7.160455
  C      -7.798414     -0.670871      3.899582
  H      -5.815008     -3.464818      9.603510
  H      -5.097309     -1.873650      9.274362
  H      -6.408196     -2.025510     10.470723
  H      -8.017187     -2.664694      8.631908
  H      -7.305333     -1.073702      8.332690
  H      -7.959792     -4.248429      6.839054
  H      -7.109247     -4.954870      4.612865
  H      -5.248272     -3.674825      3.521699
  H      -1.482914     -1.408693      5.689639
  H      -5.071345     -1.061607      6.918808
  H      -3.260001      6.966430     -0.991596
  H      -4.187154      5.750215     -0.078290
  H      -4.917570      7.326796     -0.447008
  H      -2.474134      6.891475      1.384884
  H      -3.206348      8.462268      1.023928
  H      -5.241487      9.180676      2.151882
  H      -6.902926      8.814587      3.962788
  H      -7.027048      6.595231      5.115007
  H      -3.063063      5.505830      5.228916
  H      -3.770438      5.173767      2.689549
  H     -10.506968     -1.169917      1.330107
  H     -10.772847     -1.323611      3.078990
  H     -11.082556     -2.713922      2.007488
  H      -8.630932     -2.855592      1.470955
  H      -8.890211     -3.000246      3.216576
  H      -7.591282     -0.824680      0.513757
  H      -6.125328      1.145297      0.915994
  H      -5.711320      1.937826      3.223656
  H      -6.209994      2.022446      7.820052
  H      -8.249296     -1.175064      4.756033
  N      -3.242192      1.663778      3.552536
  N      -3.314533      1.759411      2.327634
  H      -2.410644      1.574696      1.855998
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.979887609488
  N      -1.647943      0.706308      6.027955
  Mo     -3.416064      1.762931      5.360467
  N      -4.097822      2.143464      7.428568
  C      -3.729196      2.980211      8.546395
  C      -2.343542      2.621999      9.096845
  N      -1.306525      2.643745      8.086210
  C      -0.386997      1.539154      7.984758
  C      -0.331025      0.923778      6.571505
  C      -0.875223      3.915038      7.564162
  C      -0.939590      4.027938      6.018876
  N      -2.205324      3.574052      5.490876
  H       0.255788      1.567870      5.898878
  H       0.196915     -0.044436      6.628879
  H       0.646330      1.832356      8.274693
  H      -0.711621      0.758262      8.687237
  H      -0.786861      5.086049      5.741127
  H      -0.126995      3.451003      5.558942
  H      -1.518903      4.701286      7.987354
  H       0.167543      4.150514      7.871939
  H      -4.481236      2.916590      9.353407
  H      -3.717440      4.032394      8.205245
  H      -2.387105      1.604780      9.510452
  H      -2.129275      3.309272      9.943936
  C      -6.044893     -2.399540      9.471640
  C      -7.077082     -2.129631      8.368181
  C      -6.592518     -2.569611      7.009918
  C      -7.180206     -3.629864      6.310124
  C      -6.702582     -4.017218      5.051106
  C      -5.632035     -3.347435      4.469902
  C      -5.029278     -2.279690      5.158564
  C      -3.857506     -1.584879      4.566062
  O      -3.330608     -1.931484      3.513205
  N      -3.343126     -0.518121      5.340908
  C      -2.067008     -0.497965      5.698972
  C      -5.509468     -1.912044      6.419440
  C      -4.029699      6.745499     -0.189095
  C      -3.467497      7.337818      1.110837
  C      -4.415922      7.164069      2.270778
  C      -5.306335      8.179140      2.643759
  C      -6.232647      7.981348      3.672422
  C      -6.288437      6.760755      4.341874
  C      -5.387776      5.742092      4.001148
  C      -5.510931      4.404876      4.676633
  O      -6.617619      3.911183      4.881640
  N      -4.330522      3.762620      5.022941
  C      -3.174217      4.411855      5.231417
  C      -4.461218      5.952020      2.970723
  C     -10.445954     -1.813566      2.199776
  C      -8.989547     -2.274306      2.353609
  C      -8.051857     -1.118338      2.597633
  C      -7.444167     -0.444086      1.526929
  C      -6.607377      0.649339      1.752797
  C      -6.346015      1.077135      3.054543
  C      -6.937609      0.413426      4.134395
  C      -6.723236      0.812475      5.554000
  O      -7.605434      0.640262      6.403156
  N      -5.475928      1.316740      5.913248
  C      -5.335486      1.826496      7.165409
  C      -7.797549     -0.668593      3.894472
  H      -5.830820     -3.475030      9.558437
  H      -5.094721     -1.887955      9.250422
  H      -6.405024     -2.040667     10.446715
  H      -8.025040     -2.637053      8.603427
  H      -7.296030     -1.050137      8.323755
  H      -8.026921     -4.158602      6.755346
  H      -7.177079     -4.846819      4.523572
  H      -5.247575     -3.622203      3.487285
  H      -1.417619     -1.388580      5.695627
  H      -5.024470     -1.084213      6.935431
  H      -3.321898      6.876448     -1.020376
  H      -4.227797      5.669659     -0.073375
  H      -4.976326      7.233305     -0.463247
  H      -2.509063      6.848479      1.347426
  H      -3.255000      8.408804      0.968727
  H      -5.277245      9.135406      2.115305
  H      -6.918815      8.784654      3.947011
  H      -7.023666      6.578748      5.126747
  H      -3.066790      5.506193      5.251541
  H      -3.787290      5.140647      2.684408
  H     -10.545715     -1.113918      1.356689
  H     -10.786260     -1.293189      3.106897
  H     -11.118372     -2.665127      2.018655
  H      -8.677579     -2.814217      1.445383
  H      -8.915457     -2.985458      3.190882
  H      -7.626470     -0.787286      0.505025
  H      -6.140041      1.167605      0.914012
  H      -5.703863      1.935127      3.225032
  H      -6.201117      1.996478      7.819697
  H      -8.244570     -1.178411      4.750050
  N      -3.203885      1.656548      3.573901
  N      -3.251136      1.737225      2.347524
  H      -2.335495      1.557727      1.895695
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.980839257992
  N      -1.619584      0.721103      6.031405
  Mo     -3.409553      1.759062      5.380240
  N      -4.087449      2.134684      7.449712
  C      -3.718990      2.972717      8.566570
  C      -2.328093      2.623476      9.109698
  N      -1.295463      2.657210      8.094973
  C      -0.364203      1.562758      7.988197
  C      -0.303485      0.952779      6.572313
  C      -0.878213      3.933618      7.573771
  C      -0.944909      4.045159      6.028706
  N      -2.207415      3.578518      5.503664
  H       0.274271      1.606619      5.902165
  H       0.235164     -0.009838      6.625594
  H       0.666489      1.866692      8.276387
  H      -0.678495      0.775820      8.688610
  H      -0.803783      5.104697      5.750247
  H      -0.127201      3.476664      5.567862
  H      -1.530648      4.712242      7.997320
  H       0.162148      4.181247      7.880377
  H      -4.465989      2.904049      9.377655
  H      -3.714581      4.025223      8.226113
  H      -2.360247      1.604360      9.519794
  H      -2.115456      3.309124      9.958327
  C      -6.057236     -2.424219      9.453999
  C      -7.090426     -2.158848      8.350427
  C      -6.599066     -2.579898      6.987988
  C      -7.193360     -3.618227      6.260866
  C      -6.706041     -3.988459      5.000304
  C      -5.617160     -3.325928      4.445931
  C      -5.008891     -2.278543      5.159951
  C      -3.801138     -1.608653      4.609051
  O      -3.214084     -2.006082      3.606343
  N      -3.311930     -0.526654      5.377328
  C      -2.028304     -0.487059      5.710308
  C      -5.501892     -1.925544      6.420369
  C      -4.064489      6.673591     -0.203839
  C      -3.497703      7.284674      1.085580
  C      -4.440336      7.122773      2.251862
  C      -5.330320      8.140762      2.617817
  C      -6.251719      7.952581      3.652520
  C      -6.302818      6.739698      4.335576
  C      -5.402238      5.718334      4.002951
  C      -5.518845      4.388868      4.695688
  O      -6.623907      3.898794      4.917011
  N      -4.333770      3.752684      5.038322
  C      -3.180702      4.410135      5.241226
  C      -4.480739      5.918461      2.965863
  C     -10.472743     -1.733397      2.194150
  C      -9.022352     -2.214889      2.341909
  C      -8.067058     -1.075657      2.595845
  C      -7.445414     -0.405959      1.530436
  C      -6.590469      0.671942      1.764559
  C      -6.325556      1.087491      3.069073
  C      -6.930379      0.428624      4.144628
  C      -6.713498      0.816488      5.566082
  O      -7.602296      0.662005      6.411201
  N      -5.461515      1.307229      5.932392
  C      -5.324113      1.817941      7.183668
  C      -7.808594     -0.636715      3.895775
  H      -5.830268     -3.497664      9.532595
  H      -5.113058     -1.899037      9.240257
  H      -6.424222     -2.077834     10.431023
  H      -8.031754     -2.681012      8.580553
  H      -7.323757     -1.082189      8.314876
  H      -8.051820     -4.144324      6.686361
  H      -7.185906     -4.801180      4.451793
  H      -5.219356     -3.593217      3.466666
  H      -1.369148     -1.370513      5.704046
  H      -5.008522     -1.117327      6.958663
  H      -3.361355      6.796375     -1.040292
  H      -4.257281      5.598572     -0.072903
  H      -5.014461      7.153999     -0.479227
  H      -2.536797      6.800829      1.323531
  H      -3.288650      8.354240      0.929007
  H      -5.305183      9.091247      2.078881
  H      -6.937983      8.757834      3.921222
  H      -7.034104      6.565777      5.125987
  H      -3.079474      5.505022      5.256458
  H      -3.806183      5.105633      2.685279
  H     -10.566603     -1.025275      1.357597
  H     -10.805897     -1.217637      3.106514
  H     -11.155029     -2.575720      2.006560
  H      -8.719247     -2.751336      1.428752
  H      -8.958999     -2.935685      3.171895
  H      -7.631554     -0.739736      0.506154
  H      -6.112078      1.187021      0.930168
  H      -5.670139      1.934262      3.245333
  H      -6.191882      1.988972      7.835008
  H      -8.266991     -1.142928      4.747439
  N      -3.190161      1.641729      3.595479
  N      -3.211406      1.704818      2.368553
  H      -2.284498      1.531484      1.938307
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.981702447040
  N      -1.594484      0.736864      6.027455
  Mo     -3.407883      1.755493      5.396089
  N      -4.080072      2.125343      7.470834
  C      -3.709202      2.964433      8.585309
  C      -2.311976      2.625006      9.118020
  N      -1.286133      2.671298      8.096678
  C      -0.343824      1.587051      7.982500
  C      -0.278809      0.983537      6.563863
  C      -0.884232      3.953506      7.577674
  C      -0.955498      4.066328      6.033533
  N      -2.214681      3.586052      5.511853
  H       0.288763      1.646260      5.894405
  H       0.271528      0.026884      6.612955
  H       0.684485      1.899892      8.269358
  H      -0.648427      0.792945      8.678936
  H      -0.827764      5.127942      5.756088
  H      -0.132004      3.509383      5.568958
  H      -1.546388      4.722798      8.002961
  H       0.153453      4.213897      7.882988
  H      -4.448365      2.890765      9.403089
  H      -3.712731      4.017458      8.246055
  H      -2.330918      1.604442      9.525440
  H      -2.099385      3.309730      9.967248
  C      -6.071269     -2.449104      9.436983
  C      -7.101931     -2.190732      8.329701
  C      -6.600670     -2.593721      6.965476
  C      -7.198617     -3.611124      6.211731
  C      -6.700517     -3.963130      4.950072
  C      -5.594565     -3.306507      4.423023
  C      -4.982601     -2.281076      5.163222
  C      -3.742329     -1.636577      4.655507
  O      -3.103352     -2.081994      3.704383
  N      -3.282495     -0.534087      5.407899
  C      -1.991495     -0.475015      5.715214
  C      -5.489733     -1.941681      6.421743
  C      -4.075211      6.613487     -0.212816
  C      -3.511969      7.238328      1.071754
  C      -4.456611      7.085553      2.237470
  C      -5.349132      8.105620      2.591613
  C      -6.272341      7.925310      3.626154
  C      -6.322207      6.719279      4.320765
  C      -5.419064      5.696162      4.000573
  C      -5.531297      4.374916      4.710424
  O      -6.634731      3.885654      4.941540
  N      -4.342728      3.744922      5.050400
  C      -3.193480      4.411149      5.249454
  C      -4.496132      5.888024      2.963555
  C     -10.504926     -1.660515      2.192873
  C      -9.060321     -2.159462      2.338008
  C      -8.088926     -1.036191      2.600705
  C      -7.450082     -0.374106      1.540968
  C      -6.576795      0.687316      1.783108
  C      -6.310413      1.092685      3.089829
  C      -6.931654      0.441573      4.161091
  C      -6.711909      0.819023      5.583108
  O      -7.603195      0.673825      6.427306
  N      -5.455311      1.298176      5.953358
  C      -5.316062      1.807760      7.204208
  C      -7.829308     -0.605399      3.903376
  H      -5.831380     -3.520099      9.510283
  H      -5.132704     -1.910326      9.233139
  H      -6.448773     -2.113744     10.413823
  H      -8.036678     -2.727604      8.553362
  H      -7.349807     -1.116991      8.300603
  H      -8.069074     -4.134190      6.615980
  H      -7.184790     -4.758064      4.379883
  H      -5.185045     -3.566460      3.446640
  H      -1.323241     -1.351464      5.706864
  H      -4.991840     -1.151426      6.982820
  H      -3.371526      6.730901     -1.049551
  H      -4.264229      5.539195     -0.072002
  H      -5.026650      7.087943     -0.493315
  H      -2.550053      6.759535      1.315598
  H      -3.305501      8.306885      0.905229
  H      -5.324507      9.051178      2.044146
  H      -6.960754      8.731645      3.885969
  H      -7.054654      6.552410      5.111664
  H      -3.100017      5.506746      5.262449
  H      -3.817056      5.075448      2.692734
  H     -10.593116     -0.947022      1.360406
  H     -10.833134     -1.147095      3.108343
  H     -11.194500     -2.495994      2.001322
  H      -8.763305     -2.694325      1.421934
  H      -9.007497     -2.887235      3.162729
  H      -7.637876     -0.700447      0.514602
  H      -6.085035      1.196464      0.952938
  H      -5.639111      1.925897      3.272780
  H      -6.183780      1.980177      7.855267
  H      -8.302292     -1.104371      4.751098
  N      -3.183888      1.628573      3.613565
  N      -3.174850      1.678222      2.386809
  H      -2.235957      1.511518      1.981217
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.982355519498
  N      -1.559984      0.744758      6.020601
  Mo     -3.396075      1.740866      5.413666
  N      -4.059193      2.100041      7.493762
  C      -3.686767      2.936844      8.608890
  C      -2.281778      2.608374      9.127147
  N      -1.265581      2.672651      8.096518
  C      -0.309418      1.601969      7.970991
  C      -0.243942      1.006832      6.548906
  C      -0.882790      3.962450      7.581460
  C      -0.961685      4.079185      6.038424
  N      -2.217411      3.584796      5.520640
  H       0.310819      1.678425      5.877688
  H       0.318012      0.056820      6.590950
  H       0.716214      1.926471      8.254260
  H      -0.599686      0.799423      8.663771
  H      -0.849116      5.143144      5.763171
  H      -0.132518      3.535674      5.567894
  H      -1.554388      4.720592      8.011928
  H       0.152172      4.236050      7.884517
  H      -4.417141      2.852249      9.433557
  H      -3.702826      3.991606      8.275423
  H      -2.285850      1.584936      9.527701
  H      -2.069259      3.289467      9.979358
  C      -6.113508     -2.411756      9.418476
  C      -7.135317     -2.165235      8.300506
  C      -6.619784     -2.568402      6.941939
  C      -7.225714     -3.566019      6.168729
  C      -6.712449     -3.917579      4.912957
  C      -5.581134     -3.282790      4.413033
  C      -4.961447     -2.277194      5.172829
  C      -3.687153     -1.671784      4.705627
  O      -3.005572     -2.171023      3.810340
  N      -3.243385     -0.552795      5.438116
  C      -1.945526     -0.472404      5.719960
  C      -5.486068     -1.934829      6.422959
  C      -4.124385      6.552369     -0.215346
  C      -3.558360      7.190035      1.061629
  C      -4.496486      7.041614      2.233040
  C      -5.392928      8.059821      2.582634
  C      -6.310652      7.883155      3.622861
  C      -6.350453      6.682646      4.327665
  C      -5.442818      5.662064      4.012014
  C      -5.543870      4.346598      4.734397
  O      -6.642597      3.854615      4.980943
  N      -4.348952      3.724449      5.067741
  C      -3.204969      4.400905      5.262420
  C      -4.525885      5.850029      2.969386
  C     -10.507761     -1.586996      2.174673
  C      -9.071472     -2.108473      2.320387
  C      -8.082919     -1.002758      2.593156
  C      -7.425067     -0.348945      1.540104
  C      -6.535037      0.695897      1.791746
  C      -6.270882      1.092742      3.101394
  C      -6.910716      0.449622      4.166801
  C      -6.695716      0.820282      5.590948
  O      -7.596000      0.688504      6.427641
  N      -5.434406      1.280056      5.971617
  C      -5.295014      1.783615      7.225389
  C      -7.825116     -0.580286      3.899169
  H      -5.867841     -3.480871      9.499687
  H      -5.176097     -1.868296      9.221585
  H      -6.502704     -2.073949     10.389865
  H      -8.068493     -2.706941      8.518764
  H      -7.389947     -1.093040      8.264379
  H      -8.114519     -4.073475      6.552275
  H      -7.204000     -4.696035      4.326525
  H      -5.158364     -3.548569      3.443850
  H      -1.267205     -1.340639      5.706924
  H      -4.981546     -1.160889      7.000833
  H      -3.426091      6.668261     -1.056762
  H      -4.306229      5.477989     -0.066391
  H      -5.080300      7.019053     -0.493700
  H      -2.592215      6.719420      1.304461
  H      -3.359338      8.258472      0.885227
  H      -5.375919      9.001046      2.027532
  H      -7.002348      8.687726      3.879219
  H      -7.078613      6.518549      5.123069
  H      -3.121472      5.497290      5.274852
  H      -3.842707      5.039639      2.702290
  H     -10.583225     -0.867500      1.346193
  H     -10.830627     -1.074050      3.092312
  H     -11.208676     -2.411508      1.977168
  H      -8.779697     -2.642394      1.402011
  H      -9.031650     -2.842018      3.140559
  H      -7.612025     -0.668617      0.511487
  H      -6.028831      1.199032      0.966590
  H      -5.585371      1.912626      3.290903
  H      -6.162963      1.955608      7.876215
  H      -8.313702     -1.072450      4.741875
  N      -3.173811      1.606421      3.632625
  N      -3.155208      1.643181      2.405099
  H      -2.211104      1.485080      2.008774
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.982573209842
  N      -1.558450      0.766939      5.996502
  Mo     -3.410171      1.756281      5.411236
  N      -4.071116      2.102059      7.506957
  C      -3.693879      2.929796      8.623975
  C      -2.284098      2.602810      9.128834
  N      -1.276293      2.681843      8.090351
  C      -0.315387      1.618337      7.950832
  C      -0.242811      1.039574      6.523309
  C      -0.903500      3.980755      7.591498
  C      -0.980883      4.114587      6.052026
  N      -2.231323      3.613763      5.525143
  H       0.304270      1.717072      5.851560
  H       0.328829      0.094697      6.559462
  H       0.708987      1.940072      8.241736
  H      -0.605007      0.802302      8.627740
  H      -0.878778      5.183139      5.789263
  H      -0.143343      3.590799      5.572566
  H      -1.587786      4.724792      8.026520
  H       0.126697      4.262942      7.902989
  H      -4.412797      2.835954      9.458213
  H      -3.714772      3.988260      8.302220
  H      -2.277842      1.576414      9.521698
  H      -2.068039      3.277878      9.984875
  C      -6.114561     -2.491425      9.423668
  C      -7.132169     -2.256383      8.299967
  C      -6.603738     -2.625604      6.937951
  C      -7.201760     -3.608233      6.139727
  C      -6.682211     -3.927658      4.878474
  C      -5.547220     -3.280394      4.401403
  C      -4.934741     -2.294829      5.187350
  C      -3.654951     -1.687666      4.745499
  O      -2.945179     -2.218307      3.886335
  N      -3.244269     -0.538115      5.435136
  C      -1.936726     -0.451344      5.705596
  C      -5.469030     -1.973512      6.438608
  C      -4.069810      6.544703     -0.235503
  C      -3.513976      7.183154      1.045626
  C      -4.465628      7.044694      2.206926
  C      -5.360838      8.069940      2.539122
  C      -6.292803      7.903288      3.568988
  C      -6.346195      6.706586      4.279417
  C      -5.438899      5.680162      3.981452
  C      -5.551578      4.371649      4.715790
  O      -6.652981      3.884413      4.961021
  N      -4.361512      3.750233      5.061093
  C      -3.221789      4.428297      5.270311
  C      -4.509015      5.857334      2.950125
  C     -10.558388     -1.572556      2.223927
  C      -9.118069     -2.086809      2.345275
  C      -8.124627     -0.984019      2.609962
  C      -7.465112     -0.333350      1.556676
  C      -6.567408      0.705078      1.806945
  C      -6.295134      1.098490      3.115028
  C      -6.934545      0.455775      4.182514
  C      -6.707290      0.814176      5.604671
  O      -7.595406      0.661119      6.451885
  N      -5.446816      1.285143      5.976910
  C      -5.304076      1.782607      7.232773
  C      -7.859652     -0.563926      3.915146
  H      -5.844820     -3.555468      9.495034
  H      -5.188681     -1.923339      9.244640
  H      -6.523074     -2.175279     10.394381
  H      -8.052362     -2.823472      8.508266
  H      -7.412570     -1.189577      8.277273
  H      -8.092832     -4.125347      6.504345
  H      -7.171867     -4.689448      4.269170
  H      -5.125568     -3.529918      3.427204
  H      -1.259326     -1.319117      5.698759
  H      -4.978410     -1.206590      7.039210
  H      -3.364113      6.657261     -1.071091
  H      -4.257195      5.471375     -0.087033
  H      -5.022149      7.013977     -0.521913
  H      -2.551168      6.711769      1.299467
  H      -3.310461      8.250450      0.866327
  H      -5.331843      9.008550      1.980282
  H      -6.984055      8.711850      3.813308
  H      -7.086166      6.551869      5.065797
  H      -3.145173      5.524996      5.295881
  H      -3.822510      5.045585      2.695210
  H     -10.652915     -0.852733      1.397964
  H     -10.869167     -1.063142      3.147760
  H     -11.254518     -2.403950      2.039451
  H      -8.836818     -2.616650      1.421015
  H      -9.061471     -2.823677      3.161821
  H      -7.659297     -0.649887      0.528362
  H      -6.062566      1.206058      0.979558
  H      -5.599988      1.909741      3.307428
  H      -6.170962      1.949663      7.886504
  H      -8.353262     -1.048645      4.758966
  N      -3.178662      1.623017      3.636167
  N      -3.102070      1.667257      2.410696
  H      -2.138919      1.520576      2.059887
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.983241377500
  N      -1.512098      0.773151      5.999338
  Mo     -3.382097      1.737014      5.431309
  N      -4.038994      2.073206      7.522031
  C      -3.664952      2.897335      8.644884
  C      -2.248719      2.580744      9.139835
  N      -1.247875      2.680096      8.096313
  C      -0.267792      1.634842      7.948429
  C      -0.196889      1.062035      6.517599
  C      -0.896286      3.985654      7.599116
  C      -0.978511      4.118224      6.058868
  N      -2.223930      3.602771      5.535794
  H       0.333259      1.752766      5.846248
  H       0.389073      0.126342      6.544197
  H       0.752278      1.976715      8.231663
  H      -0.535362      0.813073      8.627675
  H      -0.889773      5.187562      5.795398
  H      -0.136901      3.601754      5.579448
  H      -1.588115      4.720587      8.037601
  H       0.130832      4.281499      7.908058
  H      -4.381311      2.789841      9.479387
  H      -3.699786      3.957086      8.329680
  H      -2.231124      1.550304      9.521509
  H      -2.035959      3.249724     10.001558
  C      -6.178989     -2.424609      9.401137
  C      -7.174359     -2.190126      8.257292
  C      -6.623792     -2.572720      6.906066
  C      -7.233041     -3.533549      6.090571
  C      -6.696919     -3.862563      4.838805
  C      -5.535243     -3.245583      4.386996
  C      -4.911512     -2.277522      5.189170
  C      -3.599432     -1.710920      4.783541
  O      -2.863993     -2.280173      3.971978
  N      -3.187143     -0.559715      5.472683
  C      -1.879694     -0.452068      5.721846
  C      -5.462189     -1.950911      6.432387
  C      -4.124461      6.484244     -0.230360
  C      -3.574210      7.138973      1.044817
  C      -4.520251      6.994649      2.210335
  C      -5.430685      8.007522      2.538411
  C      -6.356251      7.834624      3.572660
  C      -6.389086      6.642774      4.292673
  C      -5.466989      5.628666      3.998440
  C      -5.558817      4.323310      4.739386
  O      -6.652617      3.825232      4.994754
  N      -4.358171      3.713296      5.076992
  C      -3.223047      4.404249      5.278911
  C      -4.542721      5.812565      2.962109
  C     -10.556441     -1.493047      2.210375
  C      -9.128118     -2.042216      2.325885
  C      -8.114039     -0.960444      2.602136
  C      -7.442133     -0.315660      1.552806
  C      -6.529081      0.707520      1.810060
  C      -6.255599      1.091742      3.121392
  C      -6.907409      0.454963      4.183967
  C      -6.683288      0.810669      5.611015
  O      -7.578726      0.668104      6.450921
  N      -5.417424      1.260095      5.991782
  C      -5.273739      1.754828      7.250096
  C      -7.845154     -0.552009      3.910677
  H      -5.915843     -3.489494      9.483833
  H      -5.247044     -1.863040      9.235866
  H      -6.602629     -2.100181     10.362605
  H      -8.101884     -2.750146      8.451396
  H      -7.448906     -1.122330      8.222430
  H      -8.144038     -4.028574      6.436506
  H      -7.194276     -4.609133      4.216888
  H      -5.097354     -3.500910      3.421701
  H      -1.189829     -1.310127      5.708639
  H      -4.959756     -1.201804      7.043552
  H      -3.421958      6.600471     -1.068180
  H      -4.297112      5.409409     -0.074334
  H      -5.083219      6.939130     -0.518438
  H      -2.604924      6.681512      1.299806
  H      -3.385114      8.207546      0.858105
  H      -5.418827      8.941705      1.971422
  H      -7.058946      8.634621      3.812638
  H      -7.122830      6.481491      5.083481
  H      -3.156229      5.501866      5.295365
  H      -3.846741      5.007710      2.711859
  H     -10.630435     -0.759819      1.393942
  H     -10.855714     -0.988169      3.140438
  H     -11.274634     -2.302342      2.012476
  H      -8.858739     -2.565863      1.394729
  H      -9.088014     -2.789923      3.133137
  H      -7.637776     -0.624837      0.522555
  H      -6.014369      1.205183      0.986675
  H      -5.552244      1.894612      3.316240
  H      -6.140449      1.916822      7.905211
  H      -8.346327     -1.035406      4.750807
  N      -3.149508      1.595923      3.655752
  N      -3.085714      1.618593      2.428664
  H      -2.123371      1.480515      2.070975
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.983574433306
  N      -1.483391      0.783332      5.986123
  Mo     -3.366780      1.730460      5.436796
  N      -4.019148      2.053836      7.530550
  C      -3.644642      2.868407      8.660630
  C      -2.222343      2.557477      9.141718
  N      -1.230967      2.678074      8.091537
  C      -0.235945      1.648875      7.930354
  C      -0.167281      1.086808      6.495220
  C      -0.898418      3.992549      7.604280
  C      -0.983860      4.133974      6.065520
  N      -2.223461      3.606832      5.540062
  H       0.347264      1.788475      5.823535
  H       0.432471      0.159667      6.510086
  H       0.780614      2.004301      8.209535
  H      -0.486130      0.818194      8.605546
  H      -0.909047      5.206068      5.808727
  H      -0.136067      3.632465      5.581451
  H      -1.600243      4.714228      8.048598
  H       0.124614      4.300911      7.914718
  H      -4.354128      2.744381      9.498602
  H      -3.691536      3.931526      8.358747
  H      -2.193490      1.522279      9.509648
  H      -2.008838      3.217064     10.010459
  C      -6.247782     -2.402175      9.398434
  C      -7.215831     -2.167343      8.231759
  C      -6.640703     -2.553702      6.891267
  C      -7.251610     -3.500123      6.060363
  C      -6.700018     -3.832634      4.816614
  C      -5.521891     -3.232003      4.386964
  C      -4.896888     -2.275866      5.202526
  C      -3.571689     -1.726169      4.813544
  O      -2.830233     -2.317619      4.023193
  N      -3.155077     -0.566697      5.485379
  C      -1.844257     -0.446774      5.723900
  C      -5.461308     -1.947538      6.439688
  C      -4.150438      6.465845     -0.231040
  C      -3.599091      7.122172      1.042765
  C      -4.542074      6.975472      2.210493
  C      -5.457116      7.984307      2.537847
  C      -6.380428      7.809060      3.573572
  C      -6.406335      6.618673      4.296270
  C      -5.479244      5.608864      4.003232
  C      -5.562936      4.305111      4.747816
  O      -6.653376      3.803978      5.010766
  N      -4.357714      3.701624      5.083540
  C      -3.230213      4.399796      5.285873
  C      -4.557224      5.794958      2.965005
  C     -10.556079     -1.455408      2.217383
  C      -9.135652     -2.025245      2.330413
  C      -8.106527     -0.956953      2.605082
  C      -7.422543     -0.326725      1.554814
  C      -6.497291      0.685951      1.810183
  C      -6.223816      1.073672      3.120493
  C      -6.887446      0.451109      4.183975
  C      -6.666406      0.812553      5.610716
  O      -7.570820      0.693183      6.444148
  N      -5.396644      1.245904      5.997550
  C      -5.253725      1.736953      7.257328
  C      -7.837074     -0.545094      3.912544
  H      -5.987561     -3.467202      9.488126
  H      -5.312069     -1.841831      9.256165
  H      -6.693948     -2.076957     10.349366
  H      -8.148413     -2.725278      8.407223
  H      -7.488370     -1.099420      8.189129
  H      -8.176270     -3.981689      6.388658
  H      -7.198507     -4.568529      4.182996
  H      -5.073076     -3.491094      3.427807
  H      -1.148470     -1.299939      5.710588
  H      -4.958162     -1.208150      7.061964
  H      -3.450124      6.583919     -1.070434
  H      -4.320532      5.390596     -0.075261
  H      -5.110870      6.918551     -0.517038
  H      -2.627840      6.667926      1.295986
  H      -3.413630      8.191218      0.855031
  H      -5.450978      8.917271      1.968726
  H      -7.086787      8.606100      3.812658
  H      -7.138058      6.455456      5.088522
  H      -3.172540      5.497946      5.304658
  H      -3.857863      4.992853      2.715775
  H     -10.619542     -0.720608      1.401502
  H     -10.846426     -0.946315      3.147964
  H     -11.286991     -2.253350      2.020005
  H      -8.875062     -2.552099      1.398646
  H      -9.104263     -2.773733      3.137315
  H      -7.618986     -0.638535      0.525537
  H      -5.973434      1.172842      0.986139
  H      -5.511255      1.868891      3.312546
  H      -6.120611      1.895090      7.913178
  H      -8.347615     -1.017637      4.753190
  N      -3.136044      1.588967      3.661910
  N      -3.075775      1.605817      2.434481
  H      -2.112225      1.479147      2.075499
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.983880652033
  N      -1.459068      0.800952      5.978527
  Mo     -3.355521      1.733364      5.443989
  N      -4.007876      2.042138      7.538552
  C      -3.636232      2.842477      8.680544
  C      -2.209521      2.534235      9.150362
  N      -1.225591      2.678418      8.096449
  C      -0.214654      1.666596      7.923563
  C      -0.144227      1.117710      6.483028
  C      -0.911934      4.002836      7.623832
  C      -0.995323      4.157082      6.086718
  N      -2.225941      3.617941      5.552589
  H       0.354737      1.832704      5.814070
  H       0.470465      0.200136      6.485616
  H       0.797296      2.035230      8.202376
  H      -0.448943      0.826174      8.592561
  H      -0.935023      5.232617      5.840543
  H      -0.138794      3.672968      5.600390
  H      -1.625989      4.709564      8.072469
  H       0.105163      4.324133      7.940867
  H      -4.341630      2.698530      9.518646
  H      -3.694440      3.909778      8.396256
  H      -2.172713      1.492927      9.499934
  H      -1.996193      3.180633     10.029092
  C      -6.284412     -2.424164      9.387598
  C      -7.231367     -2.180837      8.205897
  C      -6.635756     -2.552533      6.870236
  C      -7.245383     -3.481042      6.018215
  C      -6.681726     -3.802195      4.777285
  C      -5.491756     -3.208372      4.371794
  C      -4.868568     -2.268957      5.208148
  C      -3.531301     -1.732205      4.844045
  O      -2.776384     -2.343299      4.081251
  N      -3.122479     -0.562611      5.500923
  C      -1.813522     -0.434515      5.735069
  C      -5.445993     -1.950683      6.441866
  C      -4.141325      6.449330     -0.247576
  C      -3.598333      7.105395      1.029855
  C      -4.547804      6.956549      2.192145
  C      -5.472850      7.959646      2.508874
  C      -6.402130      7.782115      3.538656
  C      -6.424300      6.594735      4.266550
  C      -5.487283      5.590942      3.984534
  C      -5.567316      4.290290      4.733979
  O      -6.655897      3.783522      4.993204
  N      -4.360026      3.694140      5.078753
  C      -3.238177      4.401142      5.292981
  C      -4.559253      5.779347      2.951574
  C     -10.590558     -1.399858      2.259548
  C      -9.178923     -1.995374      2.350531
  C      -8.130056     -0.944664      2.619369
  C      -7.439497     -0.327651      1.565595
  C      -6.498448      0.671912      1.816107
  C      -6.215485      1.058397      3.124967
  C      -6.884824      0.447192      4.191297
  C      -6.655879      0.806402      5.618508
  O      -7.556864      0.683987      6.454963
  N      -5.384381      1.236736      6.002462
  C      -5.240953      1.719598      7.265810
  C      -7.850075     -0.534910      3.925160
  H      -6.019885     -3.488708      9.470571
  H      -5.349017     -1.857034      9.271180
  H      -6.750991     -2.112284     10.333167
  H      -8.164403     -2.744770      8.358693
  H      -7.508778     -1.113975      8.169524
  H      -8.178192     -3.958459      6.329173
  H      -7.178934     -4.524525      4.127223
  H      -5.031358     -3.459721      3.416073
  H      -1.113820     -1.284362      5.727507
  H      -4.943426     -1.223743      7.079412
  H      -3.436044      6.568839     -1.082630
  H      -4.311622      5.373782     -0.093881
  H      -5.100255      6.901656     -0.539254
  H      -2.628051      6.652360      1.288819
  H      -3.413442      8.174839      0.843733
  H      -5.469862      8.889929      1.935269
  H      -7.116105      8.574958      3.768973
  H      -7.159949      6.428907      5.054573
  H      -3.189730      5.499879      5.312401
  H      -3.853376      4.980450      2.710929
  H     -10.648578     -0.657071      1.450440
  H     -10.860231     -0.892916      3.197493
  H     -11.339506     -2.181295      2.063800
  H      -8.938928     -2.518592      1.411276
  H      -9.149499     -2.750436      3.151539
  H      -7.643653     -0.638503      0.537532
  H      -5.970754      1.150009      0.989293
  H      -5.492420      1.844891      3.312893
  H      -6.107380      1.864612      7.925149
  H      -8.365223     -0.997704      4.768274
  N      -3.115703      1.591563      3.671095
  N      -3.040805      1.598395      2.444522
  H      -2.069397      1.493904      2.099485
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.984127820032
  N      -1.439221      0.816041      5.962174
  Mo     -3.344132      1.737323      5.439159
  N      -3.999729      2.029392      7.534988
  C      -3.630026      2.809853      8.691945
  C      -2.198947      2.502927      9.149017
  N      -1.223299      2.673515      8.091667
  C      -0.195932      1.680778      7.906255
  C      -0.125585      1.146598      6.460102
  C      -0.929023      4.009565      7.639092
  C      -1.008237      4.182491      6.104083
  N      -2.227989      3.630713      5.557251
  H       0.356167      1.876024      5.794309
  H       0.504818      0.239738      6.448005
  H       0.810824      2.062935      8.185304
  H      -0.414240      0.830247      8.568049
  H      -0.964876      5.262260      5.873230
  H      -0.141010      3.720407      5.615013
  H      -1.657956      4.697843      8.092127
  H       0.080449      4.344806      7.966238
  H      -4.330389      2.641592      9.529647
  H      -3.700414      3.882189      8.430826
  H      -2.154005      1.454998      9.477389
  H      -1.984962      3.133376     10.039271
  C      -6.317787     -2.439239      9.390707
  C      -7.244989     -2.183576      8.196671
  C      -6.633275     -2.545488      6.865786
  C      -7.242197     -3.464617      6.002563
  C      -6.671822     -3.782092      4.764347
  C      -5.474624     -3.193912      4.372769
  C      -4.852140     -2.263483      5.219934
  C      -3.509604     -1.735122      4.863792
  O      -2.750489     -2.361736      4.118126
  N      -3.100450     -0.555502      5.501768
  C      -1.790294     -0.423402      5.739266
  C      -5.436834     -1.947953      6.451073
  C      -4.114198      6.467238     -0.252772
  C      -3.582501      7.114239      1.034041
  C      -4.542373      6.956205      2.186605
  C      -5.479838      7.950784      2.493877
  C      -6.418881      7.764199      3.512941
  C      -6.438886      6.576024      4.239677
  C      -5.489850      5.580794      3.967462
  C      -5.566878      4.279175      4.714991
  O      -6.653788      3.763367      4.962694
  N      -4.358242      3.691407      5.069589
  C      -3.246983      4.405177      5.294340
  C      -4.551741      5.778554      2.945047
  C     -10.618981     -1.372865      2.293515
  C      -9.215182     -1.988432      2.375854
  C      -8.150911     -0.950234      2.631923
  C      -7.450038     -0.356722      1.571625
  C      -6.495704      0.633354      1.811428
  C      -6.209400      1.031710      3.116083
  C      -6.887417      0.441177      4.188710
  C      -6.652713      0.806009      5.614008
  O      -7.551596      0.686693      6.453188
  N      -5.378831      1.232812      5.994969
  C      -5.231878      1.702983      7.262739
  C      -7.866159     -0.529575      3.932859
  H      -6.052287     -3.504138      9.465438
  H      -5.381769     -1.868474      9.299109
  H      -6.801975     -2.139907     10.331468
  H      -8.180177     -2.749124      8.328797
  H      -7.522302     -1.116555      8.165812
  H      -8.180528     -3.937388      6.303875
  H      -7.168892     -4.496463      4.105448
  H      -5.006814     -3.442175      3.419818
  H      -1.089838     -1.272563      5.742108
  H      -4.933225     -1.228370      7.096676
  H      -3.401254      6.592181     -1.080516
  H      -4.286354      5.390828     -0.107666
  H      -5.070193      6.921932     -0.550356
  H      -2.614731      6.659054      1.298442
  H      -3.396192      8.185043      0.857457
  H      -5.478571      8.881392      1.920752
  H      -7.142256      8.550641      3.735795
  H      -7.181543      6.402504      5.019414
  H      -3.209132      5.504354      5.318778
  H      -3.836748      4.985485      2.712072
  H     -10.671444     -0.632532      1.481730
  H     -10.873794     -0.857955      3.231264
  H     -11.381714     -2.142970      2.106252
  H      -8.990264     -2.518191      1.436588
  H      -9.190041     -2.740370      3.180120
  H      -7.656512     -0.677725      0.547158
  H      -5.960846      1.094593      0.979629
  H      -5.478248      1.812573      3.295208
  H      -6.096921      1.834142      7.926604
  H      -8.387597     -0.975951      4.780753
  N      -3.100072      1.598849      3.667223
  N      -3.019259      1.600111      2.440968
  H      -2.043868      1.515134      2.101847
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.984301709830
  N      -1.426660      0.829921      5.948746
  Mo     -3.340638      1.743887      5.440591
  N      -3.988848      2.026871      7.541423
  C      -3.617500      2.791537      8.708243
  C      -2.182192      2.485762      9.151261
  N      -1.216511      2.673820      8.087641
  C      -0.179455      1.693384      7.890372
  C      -0.113038      1.170194      6.439867
  C      -0.937196      4.017723      7.648976
  C      -1.018235      4.204253      6.116288
  N      -2.231072      3.642992      5.562507
  H       0.355505      1.909524      5.775679
  H       0.527090      0.270421      6.415750
  H       0.824597      2.083343      8.167816
  H      -0.386952      0.835905      8.546629
  H      -0.988801      5.286823      5.896467
  H      -0.143999      3.759725      5.622825
  H      -1.675805      4.691980      8.107140
  H       0.067469      4.363075      7.980414
  H      -4.310949      2.604375      9.547684
  H      -3.697612      3.867512      8.465670
  H      -2.130388      1.433669      9.465201
  H      -1.963449      3.104705     10.048490
  C      -6.366695     -2.470431      9.379421
  C      -7.273421     -2.202147      8.173062
  C      -6.640763     -2.550999      6.848593
  C      -7.238014     -3.464814      5.971068
  C      -6.650686     -3.776233      4.739571
  C      -5.446639     -3.187825      4.369955
  C      -4.836542     -2.262004      5.230490
  C      -3.487712     -1.738131      4.892125
  O      -2.716422     -2.379246      4.170972
  N      -3.086862     -0.546288      5.509609
  C      -1.777046     -0.412528      5.744853
  C      -5.438366     -1.951176      6.454597
  C      -4.106101      6.475596     -0.266662
  C      -3.575090      7.112010      1.025772
  C      -4.539980      6.951842      2.173738
  C      -5.482790      7.943593      2.474337
  C      -6.427111      7.754500      3.487960
  C      -6.447124      6.566990      4.215682
  C      -5.492877      5.574792      3.950613
  C      -5.569864      4.273669      4.699588
  O      -6.656491      3.754799      4.941500
  N      -4.360884      3.692497      5.063723
  C      -3.253807      4.412101      5.296615
  C      -4.549470      5.775187      2.933639
  C     -10.637812     -1.343508      2.330898
  C      -9.239686     -1.972960      2.404259
  C      -8.162631     -0.946043      2.651111
  C      -7.451580     -0.371785      1.587372
  C      -6.484100      0.607447      1.820833
  C      -6.194672      1.012780      3.122381
  C      -6.882379      0.440606      4.199095
  C      -6.645224      0.809475      5.621872
  O      -7.544640      0.698084      6.461917
  N      -5.369841      1.234624      6.001548
  C      -5.219851      1.695664      7.271930
  C      -7.874178     -0.518076      3.948788
  H      -6.100556     -3.535697      9.445667
  H      -5.430278     -1.896931      9.312308
  H      -6.868134     -2.183599     10.315082
  H      -8.210362     -2.769653      8.282557
  H      -7.550739     -1.134953      8.148693
  H      -8.181331     -3.937482      6.256429
  H      -7.139541     -4.485230      4.068867
  H      -4.963284     -3.432550      3.423834
  H      -1.078465     -1.262971      5.758748
  H      -4.942653     -1.236076      7.111562
  H      -3.389587      6.601150     -1.091220
  H      -4.284815      5.399421     -0.128032
  H      -5.058519      6.937235     -0.565000
  H      -2.610759      6.649866      1.290454
  H      -3.382413      8.182858      0.856342
  H      -5.481233      8.873701      1.900438
  H      -7.154684      8.538483      3.705747
  H      -7.194040      6.391482      4.990923
  H      -3.221983      5.511393      5.324237
  H      -3.829996      4.984708      2.705631
  H     -10.689601     -0.604687      1.517730
  H     -10.880707     -0.823899      3.269200
  H     -11.409228     -2.106807      2.151422
  H      -9.027128     -2.507440      1.464816
  H      -9.216696     -2.722931      3.210448
  H      -7.660367     -0.698693      0.565251
  H      -5.941614      1.054369      0.986203
  H      -5.453944      1.785956      3.295930
  H      -6.082864      1.815334      7.940604
  H      -8.403928     -0.948944      4.799504
  N      -3.098327      1.604036      3.669053
  N      -3.009967      1.597345      2.443459
  H      -2.030817      1.539270      2.110008
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.984441664061
  N      -1.411530      0.844723      5.938674
  Mo     -3.332086      1.749836      5.438009
  N      -3.978635      2.022032      7.540557
  C      -3.608900      2.768719      8.719732
  C      -2.170145      2.465824      9.151946
  N      -1.211438      2.674084      8.085404
  C      -0.162611      1.707629      7.879020
  C      -0.098803      1.194090      6.424869
  C      -0.947849      4.025816      7.661007
  C      -1.027760      4.225375      6.130097
  N      -2.232358      3.654514      5.567354
  H       0.356782      1.943671      5.763186
  H       0.550595      0.301329      6.389495
  H       0.837459      2.108293      8.154777
  H      -0.357886      0.844459      8.531494
  H      -1.011700      5.310203      5.920492
  H      -0.146076      3.796605      5.635471
  H      -1.696595      4.685962      8.123158
  H       0.051284      4.381341      7.998239
  H      -4.297682      2.559677      9.557832
  H      -3.700041      3.848228      8.497643
  H      -2.111645      1.409409      9.449952
  H      -1.950068      3.072030     10.057609
  C      -6.405761     -2.493860      9.363266
  C      -7.294538     -2.202496      8.149127
  C      -6.647514     -2.543095      6.829307
  C      -7.237790     -3.450613      5.940278
  C      -6.638635     -3.757323      4.713494
  C      -5.428775     -3.170410      4.360832
  C      -4.825428     -2.251016      5.233130
  C      -3.469225     -1.736396      4.911076
  O      -2.689999     -2.389066      4.208423
  N      -3.071819     -0.537076      5.515682
  C      -1.760905     -0.400023      5.750570
  C      -5.439489     -1.944322      6.452063
  C      -4.084238      6.496942     -0.273131
  C      -3.559749      7.119900      1.028561
  C      -4.533300      6.952315      2.168062
  C      -5.485501      7.937598      2.460806
  C      -6.437682      7.741196      3.465602
  C      -6.456587      6.552748      4.191851
  C      -5.493493      5.567075      3.934624
  C      -5.569180      4.264124      4.680803
  O      -6.654599      3.737047      4.909211
  N      -4.359717      3.691052      5.056079
  C      -3.259260      4.417328      5.295851
  C      -4.541959      5.775061      2.926819
  C     -10.660930     -1.329096      2.375637
  C      -9.269340     -1.973774      2.441901
  C      -8.178714     -0.958064      2.674271
  C      -7.459030     -0.408137      1.603761
  C      -6.479272      0.561838      1.825310
  C      -6.186475      0.981663      3.121449
  C      -6.882011      0.432971      4.205326
  C      -6.641955      0.815077      5.623650
  O      -7.541864      0.715806      6.464830
  N      -5.363392      1.234832      6.000372
  C      -5.208832      1.685938      7.273685
  C      -7.885483     -0.516473      3.966370
  H      -6.147453     -3.561722      9.417521
  H      -5.464672     -1.925809      9.317184
  H      -6.917415     -2.217087     10.296490
  H      -8.237782     -2.762835      8.238425
  H      -7.562094     -1.132659      8.133820
  H      -8.185938     -3.920880      6.213279
  H      -7.122724     -4.460476      4.033277
  H      -4.933745     -3.410980      3.419708
  H      -1.063249     -1.250751      5.776133
  H      -4.947879     -1.233971      7.117437
  H      -3.361469      6.626655     -1.091570
  H      -4.267916      5.420334     -0.144549
  H      -5.032775      6.964715     -0.574227
  H      -2.599066      6.651598      1.295508
  H      -3.362057      8.191566      0.870322
  H      -5.484668      8.868309      1.887889
  H      -7.172305      8.520189      3.677562
  H      -7.209457      6.371231      4.959942
  H      -3.234468      5.516765      5.325025
  H      -3.814888      4.989712      2.705138
  H     -10.711503     -0.594868      1.558231
  H     -10.890525     -0.800936      3.312500
  H     -11.442118     -2.084971      2.207249
  H      -9.070492     -2.516879      1.504449
  H      -9.248990     -2.718400      3.253151
  H      -7.670969     -0.745951      0.585842
  H      -5.930265      0.990703      0.985478
  H      -5.436969      1.748567      3.284442
  H      -6.069084      1.791897      7.948128
  H      -8.422253     -0.928064      4.822198
  N      -3.087911      1.609229      3.666405
  N      -2.998804      1.592519      2.440887
  H      -2.018522      1.561662      2.107155
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.984548565833
  N      -1.400598      0.858098      5.933391
  Mo     -3.326122      1.756705      5.436646
  N      -3.968035      2.025827      7.541390
  C      -3.597597      2.759417      8.728642
  C      -2.156110      2.459417      9.152905
  N      -1.202839      2.679842      8.083661
  C      -0.147402      1.721644      7.870740
  C      -0.087515      1.213314      6.414625
  C      -0.949883      4.035691      7.666435
  C      -1.031107      4.241239      6.136419
  N      -2.231335      3.664196      5.570055
  H       0.358582      1.969409      5.754010
  H       0.567587      0.324985      6.371935
  H       0.850628      2.129120      8.143236
  H      -0.334633      0.855800      8.521902
  H      -1.023014      5.326944      5.931410
  H      -0.145907      3.820042      5.641400
  H      -1.704041      4.687485      8.131543
  H       0.046421      4.397802      8.004969
  H      -4.282380      2.535536      9.566175
  H      -3.695814      3.841182      8.520907
  H      -2.092211      1.400928      9.442409
  H      -1.934203      3.058759     10.062692
  C      -6.461185     -2.529167      9.345305
  C      -7.323143     -2.209661      8.118832
  C      -6.656543     -2.545835      6.807014
  C      -7.233397     -3.452211      5.908074
  C      -6.619088     -3.753995      4.687838
  C      -5.406135     -3.163907      4.352459
  C      -4.814389     -2.246609      5.235043
  C      -3.454150     -1.732638      4.927664
  O      -2.664036     -2.394403      4.245586
  N      -3.062664     -0.526684      5.523757
  C      -1.750540     -0.387549      5.757134
  C      -5.444175     -1.943855      6.447421
  C      -4.073762      6.519799     -0.282449
  C      -3.548857      7.128279      1.026057
  C      -4.526455      6.955666      2.161279
  C      -5.483947      7.936934      2.450529
  C      -6.440234      7.735156      3.450346
  C      -6.458161      6.545526      4.174661
  C      -5.489850      5.564056      3.921311
  C      -5.565114      4.258751      4.664037
  O      -6.649895      3.724886      4.878595
  N      -4.356309      3.692489      5.050765
  C      -3.259747      4.423574      5.294353
  C      -4.534211      5.777504      2.918561
  C     -10.679135     -1.322947      2.415801
  C      -9.290854     -1.975014      2.478364
  C      -8.191969     -0.965949      2.699451
  C      -7.464523     -0.436257      1.624200
  C      -6.475571      0.526490      1.836687
  C      -6.181278      0.958571      3.128242
  C      -6.883207      0.429169      4.217631
  C      -6.638551      0.820552      5.632200
  O      -7.535556      0.726616      6.477255
  N      -5.357929      1.240939      6.003479
  C      -5.197838      1.685111      7.278401
  C      -7.896457     -0.512124      3.986876
  H      -6.217638     -3.600998      9.389003
  H      -5.512494     -1.973076      9.324403
  H      -6.986053     -2.258672     10.273060
  H      -8.276065     -2.756737      8.183840
  H      -7.574178     -1.135855      8.111461
  H      -8.184612     -3.923866      6.167835
  H      -7.094296     -4.454899      3.999136
  H      -4.898454     -3.398861      3.416665
  H      -1.054755     -1.239234      5.794515
  H      -4.962149     -1.233863      7.120127
  H      -3.348276      6.652291     -1.098032
  H      -4.263422      5.443159     -0.162849
  H      -5.019030      6.995195     -0.581780
  H      -2.591679      6.651648      1.290809
  H      -3.344392      8.200159      0.878192
  H      -5.484064      8.868401      1.878848
  H      -7.179058      8.510848      3.659845
  H      -7.214451      6.359979      4.938454
  H      -3.238726      5.523013      5.323125
  H      -3.802731      4.995707      2.698777
  H     -10.732097     -0.594163      1.593717
  H     -10.900394     -0.787402      3.350474
  H     -11.464615     -2.076631      2.257742
  H      -9.100359     -2.525565      1.543569
  H      -9.271501     -2.714500      3.294481
  H      -7.677585     -0.783806      0.609787
  H      -5.920610      0.940399      0.993255
  H      -5.425157      1.720301      3.283353
  H      -6.054470      1.779459      7.959173
  H      -8.439002     -0.907929      4.846484
  N      -3.083190      1.612407      3.664420
  N      -2.994316      1.584921      2.439391
  H      -2.014346      1.575053      2.103858
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.984631004719
  N      -1.392565      0.874008      5.930388
  Mo     -3.322414      1.761155      5.432149
  N      -3.963010      2.027176      7.538049
  C      -3.595423      2.746980      8.734663
  C      -2.151506      2.452341      9.153012
  N      -1.201989      2.687953      8.083427
  C      -0.138167      1.739531      7.865500
  C      -0.080013      1.234759      6.408323
  C      -0.961992      4.048021      7.672562
  C      -1.042997      4.257929      6.143360
  N      -2.237565      3.673846      5.571553
  H       0.358315      1.995039      5.747500
  H       0.579391      0.350007      6.360354
  H       0.856847      2.155831      8.135108
  H      -0.315944      0.871492      8.516222
  H      -1.042833      5.344081      5.940878
  H      -0.153467      3.844082      5.649926
  H      -1.722245      4.690763      8.140295
  H       0.030877      4.417762      8.012974
  H      -4.277065      2.505304      9.569807
  H      -3.702876      3.830870      8.542948
  H      -2.080893      1.391639      9.432707
  H      -1.931043      3.044110     10.068117
  C      -6.482940     -2.578597      9.325634
  C      -7.329995     -2.216706      8.100321
  C      -6.658933     -2.544578      6.789285
  C      -7.230968     -3.442537      5.879469
  C      -6.608562     -3.735351      4.660946
  C      -5.391396     -3.145626      4.340412
  C      -4.804411     -2.237354      5.235673
  C      -3.437957     -1.731669      4.947864
  O      -2.640020     -2.403247      4.283733
  N      -3.052216     -0.519141      5.533540
  C      -1.740463     -0.373414      5.767800
  C      -5.443053     -1.941897      6.444342
  C      -4.038915      6.564945     -0.288959
  C      -3.522617      7.149247      1.033889
  C      -4.511793      6.964967      2.157089
  C      -5.477497      7.939870      2.440537
  C      -6.443871      7.727987      3.428518
  C      -6.463822      6.534233      4.146150
  C      -5.487896      5.559109      3.898293
  C      -5.565314      4.248857      4.632428
  O      -6.649292      3.705912      4.826313
  N      -4.358763      3.690095      5.036950
  C      -3.267771      4.427800      5.287984
  C      -4.521981      5.782650      2.907874
  C     -10.707726     -1.310793      2.462490
  C      -9.327892     -1.980077      2.524419
  C      -8.213607     -0.984260      2.728140
  C      -7.474751     -0.485903      1.645762
  C      -6.471572      0.464914      1.844208
  C      -6.173893      0.915548      3.128603
  C      -6.886677      0.417002      4.225298
  C      -6.639916      0.828425      5.633576
  O      -7.539003      0.753135      6.478455
  N      -5.355606      1.241331      6.001401
  C      -5.191698      1.681152      7.277356
  C      -7.914470     -0.511654      4.007929
  H      -6.261194     -3.655794      9.349080
  H      -5.522728     -2.041316      9.319967
  H      -7.007239     -2.316192     10.256033
  H      -8.295752     -2.742691      8.147913
  H      -7.556599     -1.137666      8.110911
  H      -8.185214     -3.913662      6.128904
  H      -7.080269     -4.429307      3.962927
  H      -4.876703     -3.374573      3.407010
  H      -1.044613     -1.224107      5.819473
  H      -4.964759     -1.238501      7.126849
  H      -3.305260      6.705866     -1.095745
  H      -4.236406      5.487781     -0.188456
  H      -4.978510      7.050950     -0.589133
  H      -2.570619      6.663216      1.300025
  H      -3.310662      8.222131      0.904460
  H      -5.475963      8.874549      1.874150
  H      -7.188797      8.498833      3.634134
  H      -7.227922      6.341182      4.900238
  H      -3.251781      5.527337      5.314391
  H      -3.783226      5.006480      2.692428
  H     -10.756890     -0.591408      1.631981
  H     -10.915722     -0.760986      3.391917
  H     -11.503548     -2.056511      2.319258
  H      -9.149631     -2.544303      1.595387
  H      -9.313179     -2.709878      3.349619
  H      -7.690822     -0.847981      0.637085
  H      -5.907996      0.855479      0.995334
  H      -5.405626      1.667184      3.271499
  H      -6.044876      1.764032      7.963846
  H      -8.466101     -0.882435      4.872823
  N      -3.076180      1.610568      3.660228
  N      -2.993641      1.569136      2.434979
  H      -2.016289      1.585059      2.092337
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.984675166071
  N      -1.387936      0.884930      5.930706
  Mo     -3.318213      1.768377      5.427469
  N      -3.957141      2.036502      7.533965
  C      -3.589036      2.749790      8.734335
  C      -2.144375      2.456346      9.151537
  N      -1.194706      2.697399      8.083632
  C      -0.129085      1.751724      7.862375
  C      -0.073794      1.246483      6.405225
  C      -0.959917      4.058213      7.673044
  C      -1.042360      4.267748      6.143801
  N      -2.236311      3.682108      5.572095
  H       0.361651      2.007090      5.743128
  H       0.586496      0.362411      6.355879
  H       0.865620      2.171099      8.128360
  H      -0.302392      0.883571      8.514129
  H      -1.043288      5.353727      5.940687
  H      -0.152862      3.853358      5.651037
  H      -1.721439      4.698451      8.142071
  H       0.032357      4.431073      8.012014
  H      -4.269795      2.502117      9.568405
  H      -3.698000      3.834666      8.549232
  H      -2.070851      1.395172      9.428609
  H      -1.925711      3.046431     10.068169
  C      -6.537524     -2.609198      9.301312
  C      -7.355391     -2.216827      8.065144
  C      -6.667636     -2.544969      6.762626
  C      -7.225384     -3.447938      5.849351
  C      -6.589307     -3.740111      4.638021
  C      -5.372016     -3.145549      4.328843
  C      -4.796920     -2.233521      5.228118
  C      -3.430622     -1.721357      4.947121
  O      -2.628833     -2.390633      4.285693
  N      -3.048231     -0.508629      5.535344
  C      -1.736859     -0.362801      5.771722
  C      -5.449646     -1.937613      6.429903
  C      -4.013985      6.608951     -0.290895
  C      -3.502138      7.175847      1.041267
  C      -4.497504      6.981749      2.157349
  C      -5.467339      7.952404      2.441159
  C      -6.438843      7.731746      3.422087
  C      -6.459954      6.533412      4.132156
  C      -5.480093      5.562419      3.884111
  C      -5.558650      4.246935      4.609115
  O      -6.641971      3.695533      4.782086
  N      -4.355191      3.693849      5.029171
  C      -3.266264      4.434651      5.285142
  C      -4.509127      5.794626      2.900563
  C     -10.726524     -1.328104      2.510652
  C      -9.349241     -2.002368      2.574763
  C      -8.229070     -1.010038      2.762564
  C      -7.485452     -0.534870      1.673067
  C      -6.474650      0.410793      1.857520
  C      -6.174014      0.878811      3.134967
  C      -6.891329      0.403127      4.238746
  C      -6.638427      0.829506      5.641657
  O      -7.534108      0.762866      6.490913
  N      -5.353051      1.247723      6.001016
  C      -5.185244      1.685994      7.276693
  C      -7.926845     -0.519811      4.034856
  H      -6.336929     -3.690658      9.315899
  H      -5.567856     -2.090542      9.317009
  H      -7.072519     -2.347032     10.225671
  H      -8.332418     -2.723412      8.090517
  H      -7.559936     -1.133719      8.083477
  H      -8.180388     -3.922453      6.089481
  H      -7.051490     -4.436600      3.936168
  H      -4.847818     -3.372769      3.400299
  H      -1.041903     -1.213910      5.830884
  H      -4.982848     -1.229642      7.115675
  H      -3.276083      6.757004     -1.092509
  H      -4.215247      5.531297     -0.203643
  H      -4.950674      7.101378     -0.589657
  H      -2.553226      6.683191      1.306251
  H      -3.285593      8.249425      0.925661
  H      -5.465041      8.890677      1.880721
  H      -7.187020      8.499299      3.628291
  H      -7.228148      6.334093      4.880435
  H      -3.252188      5.534109      5.310218
  H      -3.766987      5.022064      2.683802
  H     -10.777736     -0.619859      1.670762
  H     -10.927396     -0.765036      3.433688
  H     -11.525741     -2.072867      2.381973
  H      -9.176854     -2.578231      1.651819
  H      -9.334716     -2.722628      3.408547
  H      -7.703334     -0.911489      0.670117
  H      -5.907257      0.783678      1.003218
  H      -5.399502      1.625880      3.267307
  H      -6.035220      1.761898      7.968010
  H      -8.481221     -0.873253      4.905284
  N      -3.072534      1.614602      3.655065
  N      -2.995662      1.566719      2.429854
  H      -2.020589      1.594926      2.081270
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.984702223051
  N      -1.385279      0.889881      5.930939
  Mo     -3.317415      1.765803      5.424019
  N      -3.957344      2.038453      7.529912
  C      -3.588975      2.750438      8.730836
  C      -2.143483      2.459524      9.147736
  N      -1.193650      2.704523      8.081112
  C      -0.125580      1.762310      7.858565
  C      -0.070885      1.254842      6.402075
  C      -0.964415      4.065599      7.668709
  C      -1.047288      4.272146      6.139191
  N      -2.240079      3.683086      5.568417
  H       0.362190      2.014106      5.736943
  H       0.590796      0.371933      6.353990
  H       0.868385      2.185021      8.122183
  H      -0.294466      0.894044      8.511324
  H      -1.050047      5.357673      5.933687
  H      -0.157122      3.858334      5.647229
  H      -1.728459      4.703468      8.136794
  H       0.026350      4.442935      8.007292
  H      -4.268644      2.500925      9.565281
  H      -3.699143      3.835461      8.547526
  H      -2.066595      1.398458      9.424116
  H      -1.927542      3.050067     10.064803
  C      -6.545619     -2.638696      9.303098
  C      -7.354618     -2.223273      8.068337
  C      -6.666195     -2.548348      6.765862
  C      -7.223462     -3.446867      5.848293
  C      -6.585293     -3.734590      4.636898
  C      -5.365864     -3.141373      4.333151
  C      -4.790968     -2.234852      5.237822
  C      -3.421316     -1.727519      4.966562
  O      -2.612460     -2.408056      4.324961
  N      -3.043673     -0.509680      5.545186
  C      -1.731522     -0.359085      5.779732
  C      -5.446481     -1.941696      6.438411
  C      -4.002901      6.652345     -0.293958
  C      -3.492979      7.197005      1.048171
  C      -4.492742      6.991339      2.158308
  C      -5.465603      7.957880      2.445587
  C      -6.440949      7.727663      3.420389
  C      -6.462536      6.523829      4.121236
  C      -5.479416      5.557002      3.870180
  C      -5.557626      4.237001      4.586900
  O      -6.639463      3.677864      4.743921
  N      -4.356286      3.688946      5.018810
  C      -3.270871      4.432717      5.277609
  C      -4.504980      5.798385      2.892254
  C     -10.741940     -1.308832      2.514795
  C      -9.372558     -1.997992      2.587309
  C      -8.241482     -1.017038      2.769972
  C      -7.485527     -0.563770      1.679689
  C      -6.463079      0.370057      1.859941
  C      -6.163375      0.847798      3.133974
  C      -6.892558      0.392921      4.238653
  C      -6.638850      0.826502      5.639642
  O      -7.533992      0.761618      6.489677
  N      -5.352944      1.245169      5.997789
  C      -5.184722      1.684857      7.273134
  C      -7.939522     -0.517638      4.038652
  H      -6.359764     -3.722851      9.308164
  H      -5.569133     -2.133030      9.324234
  H      -7.079258     -2.377575     10.228505
  H      -8.338628     -2.716588      8.085933
  H      -7.544497     -1.137716      8.096451
  H      -8.179869     -3.920718      6.084145
  H      -7.047930     -4.426097      3.930444
  H      -4.841201     -3.365651      3.404122
  H      -1.034604     -1.208074      5.845306
  H      -4.980767     -1.237838      7.129136
  H      -3.261727      6.809074     -1.090872
  H      -4.209757      5.574607     -0.223712
  H      -4.936284      7.153662     -0.588288
  H      -2.546981      6.696719      1.309226
  H      -3.271588      8.271235      0.948717
  H      -5.462870      8.900499      1.892499
  H      -7.191608      8.491998      3.629423
  H      -7.233371      6.317719      4.864916
  H      -3.259950      5.532254      5.299934
  H      -3.759971      5.029369      2.672587
  H     -10.783441     -0.608010      1.668194
  H     -10.937434     -0.734744      3.432176
  H     -11.549572     -2.045431      2.392047
  H      -9.204034     -2.582665      1.669205
  H      -9.367368     -2.711712      3.426890
  H      -7.702500     -0.948844      0.679763
  H      -5.886085      0.726401      1.004989
  H      -5.379560      1.585300      3.263347
  H      -6.033844      1.758525      7.965689
  H      -8.502272     -0.855324      4.909809
  N      -3.069099      1.604381      3.652949
  N      -2.993378      1.547985      2.427880
  H      -2.019143      1.584050      2.077967
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.984724302390
  N      -1.386192      0.890275      5.931892
  Mo     -3.316735      1.762549      5.417602
  N      -3.960698      2.039667      7.521186
  C      -3.594470      2.754030      8.721248
  C      -2.149947      2.463811      9.142501
  N      -1.196225      2.708965      8.079856
  C      -0.128047      1.767122      7.858537
  C      -0.072030      1.256293      6.402960
  C      -0.968541      4.069167      7.664081
  C      -1.050795      4.271928      6.134224
  N      -2.243232      3.681788      5.564039
  H       0.362451      2.013018      5.735795
  H       0.589317      0.373026      6.357835
  H       0.865621      2.190811      8.121865
  H      -0.295901      0.899613      8.512646
  H      -1.052939      5.356946      5.925878
  H      -0.160622      3.856933      5.643349
  H      -1.733300      4.707416      8.130441
  H       0.021628      4.448500      8.002193
  H      -4.275988      2.506595      9.554824
  H      -3.703678      3.838738      8.535611
  H      -2.072820      1.403055      9.419859
  H      -1.938477      3.055666     10.059890
  C      -6.538998     -2.655163      9.311858
  C      -7.344240     -2.218569      8.081738
  C      -6.661962     -2.544126      6.776544
  C      -7.225431     -3.439771      5.860066
  C      -6.591129     -3.729471      4.647041
  C      -5.370262     -3.140650      4.340318
  C      -4.790004     -2.236189      5.243668
  C      -3.420407     -1.730125      4.968725
  O      -2.614837     -2.410227      4.322897
  N      -3.041310     -0.512212      5.545968
  C      -1.730611     -0.359941      5.782843
  C      -5.441038     -1.941884      6.446153
  C      -3.979635      6.696105     -0.288692
  C      -3.479128      7.224943      1.063186
  C      -4.485785      7.005557      2.164501
  C      -5.463335      7.966577      2.454368
  C      -6.443974      7.724891      3.420890
  C      -6.466198      6.514864      4.111122
  C      -5.478755      5.553235      3.857410
  C      -5.556533      4.227418      4.563241
  O      -6.637009      3.661666      4.705703
  N      -4.357417      3.683876      5.006327
  C      -3.274120      4.429597      5.269685
  C      -4.498995      5.806011      2.887616
  C     -10.752025     -1.306963      2.519480
  C      -9.387675     -2.005778      2.594403
  C      -8.249988     -1.031409      2.772226
  C      -7.490462     -0.589409      1.679779
  C      -6.461501      0.338252      1.855503
  C      -6.159452      0.821077      3.127107
  C      -6.892868      0.377780      4.233505
  C      -6.638511      0.818042      5.632606
  O      -7.533850      0.756804      6.482673
  N      -5.353143      1.239814      5.989485
  C      -5.187049      1.683433      7.263664
  C      -7.945317     -0.527233      4.038304
  H      -6.370449     -3.742116      9.309393
  H      -5.554533     -2.164982      9.332287
  H      -7.066087     -2.391413     10.240242
  H      -8.335346     -2.697590      8.096910
  H      -7.518572     -1.130700      8.118373
  H      -8.183013     -3.910208      6.097872
  H      -7.058225     -4.418556      3.941139
  H      -4.849809     -3.366769      3.409384
  H      -1.031689     -1.207103      5.850444
  H      -4.971701     -1.240135      7.136701
  H      -3.233052      6.862676     -1.078528
  H      -4.186983      5.617647     -0.233090
  H      -4.911059      7.200807     -0.583540
  H      -2.534455      6.722492      1.324913
  H      -3.257944      8.300434      0.977799
  H      -5.459858      8.914203      1.909897
  H      -7.198216      8.485114      3.632023
  H      -7.240844      6.300163      4.848365
  H      -3.265075      5.529186      5.290707
  H      -3.750324      5.041068      2.666098
  H     -10.788416     -0.610666      1.668910
  H     -10.941998     -0.725986      3.433673
  H     -11.565878     -2.037470      2.401591
  H      -9.223383     -2.595110      1.678530
  H      -9.386586     -2.716002      3.436996
  H      -7.709479     -0.978777      0.681976
  H      -5.881613      0.685922      0.998932
  H      -5.370908      1.553906      3.253214
  H      -6.036969      1.758018      7.955123
  H      -8.510380     -0.856883      4.911036
  N      -3.065513      1.597405      3.647590
  N      -2.995098      1.538278      2.422130
  H      -2.022520      1.577944      2.068078
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.984737349223
  N      -1.386805      0.892141      5.935365
  Mo     -3.316083      1.763723      5.415734
  N      -3.962680      2.044306      7.517296
  C      -3.596251      2.763576      8.714012
  C      -2.153366      2.471852      9.140199
  N      -1.194616      2.715546      8.082145
  C      -0.128449      1.772318      7.860951
  C      -0.072293      1.258076      6.406118
  C      -0.966762      4.074349      7.662451
  C      -1.050691      4.274054      6.132486
  N      -2.244458      3.684214      5.565337
  H       0.364438      2.011842      5.736965
  H       0.587801      0.373575      6.364280
  H       0.865843      2.195105      8.123509
  H      -0.296193      0.905429      8.516038
  H      -1.051387      5.358740      5.922025
  H      -0.161945      3.857317      5.640436
  H      -1.730765      4.714202      8.127917
  H       0.023756      4.454286      7.998759
  H      -4.279749      2.522842      9.547997
  H      -3.701484      3.847683      8.522613
  H      -2.077741      1.411347      9.418866
  H      -1.946094      3.064942     10.057886
  C      -6.538262     -2.676803      9.308702
  C      -7.339126     -2.223560      8.081543
  C      -6.658565     -2.544632      6.774275
  C      -7.222538     -3.439366      5.856909
  C      -6.587945     -3.728147      4.643841
  C      -5.366976     -3.139246      4.337229
  C      -4.786940     -2.234865      5.240456
  C      -3.417480     -1.726724      4.965890
  O      -2.612818     -2.402273      4.314330
  N      -3.039905     -0.511085      5.547939
  C      -1.729313     -0.358537      5.783875
  C      -5.437924     -1.941806      6.443498
  C      -3.962557      6.707975     -0.283266
  C      -3.472271      7.238645      1.071563
  C      -4.483277      7.012791      2.167642
  C      -5.464920      7.970048      2.456471
  C      -6.448422      7.722742      3.418604
  C      -6.469782      6.510604      4.105344
  C      -5.478776      5.552488      3.852219
  C      -5.555331      4.223926      4.553037
  O      -6.634076      3.651687      4.683334
  N      -4.357707      3.684776      5.003783
  C      -3.275207      4.431432      5.269858
  C      -4.496058      5.811044      2.886951
  C     -10.763929     -1.295212      2.526396
  C      -9.406075     -2.006197      2.606399
  C      -8.260153     -1.040807      2.780845
  C      -7.495336     -0.612424      1.686752
  C      -6.458572      0.307491      1.857907
  C      -6.154995      0.796717      3.126613
  C      -6.894304      0.367517      4.234606
  C      -6.639098      0.816365      5.630854
  O      -7.534874      0.762199      6.480909
  N      -5.353469      1.239983      5.986320
  C      -5.188955      1.688390      7.258948
  C      -7.953115     -0.531096      4.044322
  H      -6.382960     -3.765668      9.299679
  H      -5.548036     -2.198644      9.330488
  H      -7.061856     -2.411943     10.238751
  H      -8.334184     -2.694336      8.092498
  H      -7.504525     -1.134606      8.127046
  H      -8.180086     -3.910296      6.093769
  H      -7.055074     -4.416357      3.937065
  H      -4.847471     -3.365452      3.405789
  H      -1.027277     -1.203377      5.847714
  H      -4.969519     -1.240106      7.134965
  H      -3.212435      6.879078     -1.068797
  H      -4.164618      5.628350     -0.229369
  H      -4.894949      7.207977     -0.583131
  H      -2.526332      6.741067      1.338078
  H      -3.256394      8.315407      0.988333
  H      -5.461910      8.919356      1.914895
  H      -7.205819      8.480071      3.628968
  H      -7.246726      6.291321      4.838827
  H      -3.267586      5.530969      5.291691
  H      -3.744951      5.048349      2.665853
  H     -10.792838     -0.603766      1.671544
  H     -10.949001     -0.706862      3.436884
  H     -11.584907     -2.018319      2.412111
  H      -9.246005     -2.600725      1.693149
  H      -9.412613     -2.712929      3.451796
  H      -7.716358     -1.006352      0.691166
  H      -5.874547      0.644419      0.999812
  H      -5.360814      1.523903      3.249904
  H      -6.040090      1.767499      7.948441
  H      -8.522203     -0.850437      4.918329
  N      -3.062131      1.597721      3.646736
  N      -2.992243      1.539861      2.420952
  H      -2.019062      1.570854      2.067182
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.984741605307
  N      -1.386938      0.890377      5.934985
  Mo     -3.315658      1.761367      5.413102
  N      -3.962740      2.044200      7.513415
  C      -3.597629      2.765399      8.709348
  C      -2.155619      2.473460      9.137892
  N      -1.194780      2.716454      8.081630
  C      -0.129263      1.772509      7.860973
  C      -0.072826      1.257332      6.406292
  C      -0.966999      4.074684      7.660169
  C      -1.052212      4.273187      6.130194
  N      -2.245862      3.682394      5.563995
  H       0.363966      2.011093      5.737139
  H       0.587743      0.373006      6.365011
  H       0.865054      2.195064      8.123655
  H      -0.297490      0.906100      8.516594
  H      -1.053601      5.357746      5.919019
  H      -0.163557      3.856818      5.637597
  H      -1.730321      4.715356      8.125622
  H       0.023872      4.454709      7.995219
  H      -4.282390      2.526272      9.542764
  H      -3.702395      3.849246      8.516025
  H      -2.081233      1.412845      9.416573
  H      -1.949725      3.066173     10.056142
  C      -6.538885     -2.680353      9.317175
  C      -7.337516     -2.220691      8.091006
  C      -6.658265     -2.542868      6.783214
  C      -7.222958     -3.440325      5.868778
  C      -6.589487     -3.732590      4.656046
  C      -5.368883     -3.144475      4.346702
  C      -4.788430     -2.236831      5.246436
  C      -3.419542     -1.729062      4.967880
  O      -2.616076     -2.405206      4.315737
  N      -3.040292     -0.513452      5.549803
  C      -1.729654     -0.360866      5.786001
  C      -5.438326     -1.940525      6.449405
  C      -3.962923      6.725848     -0.284210
  C      -3.471428      7.247768      1.073572
  C      -4.482383      7.017037      2.168699
  C      -5.463928      7.973132      2.461822
  C      -6.447835      7.721412      3.422312
  C      -6.469587      6.506158      4.103445
  C      -5.478343      5.549309      3.846662
  C      -5.554400      4.217953      4.542443
  O      -6.632430      3.643129      4.666788
  N      -4.357649      3.681292      4.997976
  C      -3.276666      4.428819      5.266496
  C      -4.495359      5.812156      2.882730
  C     -10.763538     -1.291734      2.524744
  C      -9.406507     -2.005007      2.598249
  C      -8.259223     -1.041622      2.774979
  C      -7.494462     -0.611197      1.681685
  C      -6.456161      0.306672      1.854851
  C      -6.151377      0.791817      3.124704
  C      -6.891314      0.361599      4.231880
  C      -6.636674      0.809095      5.628423
  O      -7.532191      0.752993      6.478649
  N      -5.351881      1.235624      5.983873
  C      -5.188391      1.685785      7.255861
  C      -7.951300     -0.535354      4.039735
  H      -6.390844     -3.770230      9.306745
  H      -5.545377     -2.209006      9.339037
  H      -7.060184     -2.413133     10.247835
  H      -8.334620     -2.687057      8.100510
  H      -7.498184     -1.131187      8.138830
  H      -8.180321     -3.910518      6.107763
  H      -7.056768     -4.423258      3.951786
  H      -4.849394     -3.374228      3.416126
  H      -1.027042     -1.205147      5.850507
  H      -4.969157     -1.236805      7.138367
  H      -3.212414      6.899780     -1.068747
  H      -4.167349      5.646435     -0.236504
  H      -4.894173      7.229561     -0.581354
  H      -2.526198      6.747151      1.336911
  H      -3.253884      8.324630      0.996608
  H      -5.460673      8.924838      1.924499
  H      -7.205249      8.477837      3.635824
  H      -7.246606      6.283600      4.835857
  H      -3.269840      5.528395      5.288448
  H      -3.744171      5.050270      2.659066
  H     -10.793236     -0.596171      1.673272
  H     -10.945719     -0.707383      3.438377
  H     -11.586034     -2.012827      2.408726
  H      -9.249337     -2.595220      1.681734
  H      -9.412243     -2.715913      3.440169
  H      -7.716574     -1.001902      0.685087
  H      -5.871858      0.644830      0.997453
  H      -5.356068      1.517517      3.249382
  H      -6.039843      1.764594      7.944991
  H      -8.520961     -0.855631      4.913026
  N      -3.060199      1.593513      3.644551
  N      -2.991750      1.533641      2.418880
  H      -2.019412      1.569318      2.063730
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6202.749632022542
  N      -1.387157      0.890381      5.934043
  Mo     -3.315070      1.761963      5.409708
  N      -3.963629      2.046864      7.508914
  C      -3.599876      2.770290      8.703904
  C      -2.159039      2.477904      9.135555
  N      -1.196016      2.718749      8.080704
  C      -0.131977      1.772751      7.861930
  C      -0.074091      1.257612      6.407374
  C      -0.966424      4.076220      7.658084
  C      -1.052091      4.274203      6.127980
  N      -2.245573      3.682850      5.562018
  H       0.363370      2.012028      5.739348
  H       0.586781      0.373442      6.366884
  H       0.862713      2.193516      8.126002
  H      -0.303148      0.906913      8.517524
  H      -1.053891      5.358711      5.916575
  H      -0.163399      3.857921      5.635238
  H      -1.728674      4.718352      8.123326
  H       0.025081      4.455001      7.992535
  H      -4.286484      2.533770      9.536566
  H      -3.703368      3.853795      8.507820
  H      -2.086538      1.417483      9.415626
  H      -1.953890      3.071113     10.053601
  C      -6.537745     -2.691374      9.317473
  C      -7.333938     -2.219655      8.094385
  C      -6.657079     -2.540660      6.785076
  C      -7.224667     -3.435240      5.869405
  C      -6.593121     -3.726681      4.655464
  C      -5.371468     -3.140605      4.346201
  C      -4.788423     -2.235905      5.247172
  C      -3.419973     -1.728880      4.966888
  O      -2.616579     -2.405039      4.314719
  N      -3.040430     -0.512749      5.548627
  C      -1.730148     -0.360773      5.785673
  C      -5.436256     -1.940680      6.451447
  C      -3.956072      6.738928     -0.280889
  C      -3.466608      7.256498      1.079289
  C      -4.479345      7.022410      2.172013
  C      -5.462669      7.976767      2.465104
  C      -6.448297      7.721766      3.423002
  C      -6.470109      6.504946      4.101316
  C      -5.477282      5.549763      3.844430
  C      -5.553118      4.216596      4.536878
  O      -6.630439      3.639581      4.656672
  N      -4.356543      3.681281      4.993757
  C      -3.275978      4.429210      5.263359
  C      -4.492487      5.816036      2.883377
  C     -10.766978     -1.293309      2.528285
  C      -9.411896     -2.010030      2.603972
  C      -8.261992     -1.049402      2.778147
  C      -7.494231     -0.626008      1.684248
  C      -6.453672      0.289752      1.855027
  C      -6.149834      0.779797      3.123128
  C      -6.892231      0.356222      4.231306
  C      -6.637516      0.807701      5.626229
  O      -7.532147      0.752108      6.477549
  N      -5.353037      1.236841      5.979976
  C      -5.189242      1.687918      7.251553
  C      -7.954537     -0.538569      4.041172
  H      -6.398892     -3.782425      9.301735
  H      -5.540077     -2.228693      9.340670
  H      -7.055677     -2.424239     10.250061
  H      -8.334152     -2.679300      8.101741
  H      -7.487119     -1.129354      8.147966
  H      -8.183233     -3.903075      6.108261
  H      -7.062745     -4.414670      3.950145
  H      -4.852991     -3.368738      3.414654
  H      -1.027788     -1.205136      5.851292
  H      -4.964862     -1.238725      7.140654
  H      -3.204071      6.914678     -1.063596
  H      -4.161044      5.659441     -0.236560
  H      -4.886520      7.243965     -0.578262
  H      -2.521893      6.754763      1.342307
  H      -3.248764      8.333569      1.006172
  H      -5.459265      8.929645      1.929867
  H      -7.207011      8.476864      3.636612
  H      -7.248484      6.279722      4.831498
  H      -3.269137      5.528784      5.285770
  H      -3.739742      5.055532      2.660097
  H     -10.794827     -0.599786      1.675076
  H     -10.947936     -0.706215      3.440405
  H     -11.591289     -2.012587      2.413826
  H      -9.256421     -2.603493      1.689274
  H      -9.419855     -2.718389      3.448033
  H      -7.715998     -1.020112      0.688904
  H      -5.866975      0.622404      0.997117
  H      -5.352554      1.503659      3.245699
  H      -6.040777      1.766966      7.940572
  H      -8.526289     -0.853518      4.915018
  N      -3.058841      1.593348      3.641252
  N      -2.989730      1.532733      2.415641
  H      -2.017113      1.563514      2.060804
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.984725966628
  N      -1.388687      0.889010      5.930223
  Mo     -3.315368      1.765062      5.405483
  N      -3.965015      2.050786      7.503430
  C      -3.602837      2.776867      8.697345
  C      -2.164068      2.482372      9.132870
  N      -1.198579      2.719199      8.078808
  C      -0.137801      1.768538      7.862918
  C      -0.077832      1.256240      6.407949
  C      -0.964237      4.075863      7.656748
  C      -1.051321      4.276209      6.126678
  N      -2.244500      3.684480      5.560347
  H       0.359872      2.014152      5.743953
  H       0.584125      0.372793      6.366726
  H       0.857860      2.184829      8.130127
  H      -0.315981      0.903345      8.517396
  H      -1.054479      5.361061      5.917241
  H      -0.162457      3.861288      5.632655
  H      -1.723666      4.720537      8.123227
  H       0.029038      4.450405      7.990389
  H      -4.292409      2.544417      9.528755
  H      -3.704148      3.859925      8.497244
  H      -2.096383      1.421834      9.414215
  H      -1.957343      3.074564     10.051006
  C      -6.533685     -2.704334      9.318026
  C      -7.328374     -2.217271      8.100366
  C      -6.655867     -2.536792      6.788340
  C      -7.228815     -3.426515      5.870756
  C      -6.601343     -3.717005      4.654509
  C      -5.378090     -3.134253      4.344789
  C      -4.790483     -2.234120      5.247379
  C      -3.424077     -1.727492      4.961778
  O      -2.620838     -2.402002      4.307657
  N      -3.043798     -0.510436      5.544409
  C      -1.733791     -0.361112      5.781399
  C      -5.433767     -1.940991      6.454547
  C      -3.952452      6.740113     -0.276302
  C      -3.461811      7.257554      1.083561
  C      -4.475019      7.025200      2.176047
  C      -5.458325      7.980261      2.467453
  C      -6.445068      7.726063      3.424627
  C      -6.468281      6.509423      4.103117
  C      -5.475776      5.553452      3.847438
  C      -5.552613      4.219654      4.538983
  O      -6.629842      3.642756      4.658450
  N      -4.355041      3.684229      4.991746
  C      -3.273781      4.431917      5.261239
  C      -4.489578      5.819364      2.888029
  C     -10.765366     -1.306266      2.532151
  C      -9.408441     -2.019593      2.606330
  C      -8.260147     -1.057093      2.778547
  C      -7.491124     -0.636220      1.684633
  C      -6.452903      0.282393      1.853815
  C      -6.152554      0.777535      3.120513
  C      -6.894873      0.355881      4.229882
  C      -6.641057      0.810734      5.622835
  O      -7.533770      0.753023      6.476364
  N      -5.357264      1.244117      5.974215
  C      -5.191551      1.693858      7.246038
  C      -7.955723     -0.541229      4.040263
  H      -6.406592     -3.796785      9.294704
  H      -5.530512     -2.253339      9.343371
  H      -7.046098     -2.438225     10.254040
  H      -8.331996     -2.669283      8.106148
  H      -7.472616     -1.126159      8.161749
  H      -8.189494     -3.889796      6.110220
  H      -7.075118     -4.400912      3.948007
  H      -4.860776     -3.359696      3.411929
  H      -1.033346     -1.206938      5.847386
  H      -4.957724     -1.241584      7.142919
  H      -3.199997      6.913249     -1.059161
  H      -4.159261      5.660964     -0.230489
  H      -4.881836      7.246676     -0.574263
  H      -2.517833      6.754111      1.345831
  H      -3.242395      8.334299      1.010313
  H      -5.453584      8.932891      1.931812
  H      -7.203374      8.481817      3.637405
  H      -7.247864      6.284780      4.833062
  H      -3.265563      5.531454      5.286134
  H      -3.736178      5.058673      2.667224
  H     -10.796824     -0.612044      1.679616
  H     -10.947559     -0.720630      3.444976
  H     -11.587187     -2.028452      2.417853
  H      -9.253613     -2.614222      1.692274
  H      -9.414502     -2.727006      3.451227
  H      -7.710896     -1.033237      0.689975
  H      -5.865227      0.612930      0.995783
  H      -5.356384      1.502897      3.241093
  H      -6.042990      1.772978      7.935229
  H      -8.528357     -0.853884      4.914343
  N      -3.060425      1.597422      3.636329
  N      -2.988149      1.537428      2.410956
  H      -2.014776      1.562572      2.057734
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.984517977893
  N      -1.381491      0.893515      5.943635
  Mo     -3.314433      1.755610      5.427550
  N      -3.956041      2.032758      7.532035
  C      -3.585125      2.744541      8.731803
  C      -2.137674      2.455933      9.147285
  N      -1.185408      2.711947      8.087244
  C      -0.111207      1.780383      7.856812
  C      -0.061747      1.261698      6.402507
  C      -0.970389      4.073474      7.668533
  C      -1.054616      4.271168      6.138933
  N      -2.248692      3.680659      5.573297
  H       0.370676      2.009809      5.724647
  H       0.597968      0.377179      6.359536
  H       0.880678      2.214442      8.110477
  H      -0.261053      0.911687      8.514028
  H      -1.055161      5.355447      5.926158
  H      -0.166173      3.854359      5.647306
  H      -1.739567      4.706204      8.134869
  H       0.016879      4.462442      8.004770
  H      -4.261293      2.493567      9.568635
  H      -3.695689      3.829762      8.551028
  H      -2.052188      1.394547      9.418650
  H      -1.932073      3.046804     10.067170
  C      -6.561810     -2.646439      9.309197
  C      -7.361338     -2.229487      8.067618
  C      -6.666777     -2.555293      6.768995
  C      -7.210906     -3.469821      5.860597
  C      -6.562343     -3.765565      4.656834
  C      -5.347408     -3.164701      4.350628
  C      -4.784767     -2.240906      5.245413
  C      -3.410184     -1.732450      4.985552
  O      -2.604087     -2.411928      4.339849
  N      -3.034592     -0.518569      5.565559
  C      -1.721343     -0.359632      5.797605
  C      -5.451649     -1.937632      6.437713
  C      -3.990912      6.706331     -0.304205
  C      -3.492568      7.230361      1.050239
  C      -4.497232      7.001938      2.151961
  C      -5.473343      7.960976      2.451814
  C      -6.450249      7.713834      3.420199
  C      -6.469418      6.500170      4.104473
  C      -5.482078      5.540926      3.842646
  C      -5.556627      4.212867      4.544719
  O      -6.635386      3.639703      4.673465
  N      -4.361706      3.675570      5.008210
  C      -3.282685      4.424458      5.277263
  C      -4.507299      5.797746      2.868141
  C     -10.761495     -1.260194      2.520118
  C      -9.405054     -1.975126      2.588892
  C      -8.257105     -1.012877      2.771862
  C      -7.494851     -0.573646      1.680208
  C      -6.453564      0.339753      1.859307
  C      -6.143117      0.812087      3.133175
  C      -6.883555      0.374590      4.236376
  C      -6.629039      0.814644      5.637503
  O      -7.531911      0.769997      6.479744
  N      -5.340886      1.223113      6.001644
  C      -5.180919      1.674204      7.273759
  C      -7.944735     -0.518947      4.040462
  H      -6.382333     -3.731360      9.320026
  H      -5.583928     -2.145243      9.327563
  H      -7.099101     -2.377165     10.229969
  H      -8.348018     -2.717816      8.080816
  H      -7.547403     -1.143357      8.093484
  H      -8.161318     -3.954751      6.097395
  H      -7.013815     -4.470767      3.956708
  H      -4.820586     -3.402272      3.426229
  H      -1.015128     -1.201378      5.860548
  H      -4.998658     -1.223720      7.127606
  H      -3.245587      6.881694     -1.093306
  H      -4.194251      5.627038     -0.255906
  H      -4.924764      7.208771     -0.595557
  H      -2.545571      6.731596      1.310997
  H      -3.275883      8.307142      0.969349
  H      -5.472598      8.911785      1.912868
  H      -7.204316      8.472334      3.637958
  H      -7.240491      6.281824      4.842910
  H      -3.279372      5.523941      5.294672
  H      -3.761682      5.033053      2.636633
  H     -10.789369     -0.561087      1.671596
  H     -10.941243     -0.679209      3.436332
  H     -11.585673     -1.978926      2.402097
  H      -9.246690     -2.557564      1.667623
  H      -9.409906     -2.692724      3.425164
  H      -7.719468     -0.957150      0.681440
  H      -5.871608      0.685533      1.003284
  H      -5.346825      1.535662      3.263891
  H      -6.032127      1.752883      7.963041
  H      -8.512467     -0.846917      4.912227
  N      -3.055348      1.585860      3.660387
  N      -2.989594      1.523876      2.434439
  H      -2.018668      1.581950      2.078466
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.984747228320
  N      -1.387110      0.889484      5.931544
  Mo     -3.316240      1.762358      5.412144
  N      -3.962118      2.044199      7.512659
  C      -3.596512      2.764704      8.708948
  C      -2.154661      2.471552      9.136557
  N      -1.194600      2.714759      8.079304
  C      -0.129411      1.770167      7.858203
  C      -0.073437      1.257220      6.403051
  C      -0.966183      4.073396      7.659687
  C      -1.052905      4.274473      6.129941
  N      -2.246242      3.683124      5.563502
  H       0.361491      2.013377      5.735414
  H       0.588497      0.373933      6.359783
  H       0.865133      2.191998      8.121081
  H      -0.298779      0.903525      8.513167
  H      -1.055860      5.359356      5.920616
  H      -0.164043      3.859793      5.636120
  H      -1.728441      4.713960      8.127056
  H       0.025443      4.451903      7.994130
  H      -4.281289      2.525483      9.542340
  H      -3.701229      3.848633      8.515972
  H      -2.081670      1.410428      9.413879
  H      -1.946529      3.062245     10.055502
  C      -6.544119     -2.680264      9.318511
  C      -7.340416     -2.218855      8.091664
  C      -6.660053     -2.542382      6.784689
  C      -7.223970     -3.441052      5.870899
  C      -6.589728     -3.735305      4.659140
  C      -5.369027     -3.147271      4.349948
  C      -4.789533     -2.237904      5.248690
  C      -3.421480     -1.729693      4.968598
  O      -2.617478     -2.405424      4.316574
  N      -3.042489     -0.513095      5.549875
  C      -1.731348     -0.361270      5.783996
  C      -5.439884     -1.940399      6.451248
  C      -3.963033      6.723140     -0.283004
  C      -3.470560      7.245919      1.074159
  C      -4.481418      7.016671      2.169604
  C      -5.462314      7.973665      2.462098
  C      -6.446389      7.723171      3.422844
  C      -6.468979      6.508296      4.104526
  C      -5.478444      5.550581      3.848271
  C      -5.555242      4.219322      4.544468
  O      -6.633575      3.645608      4.670351
  N      -4.357988      3.682087      4.997771
  C      -3.276819      4.429802      5.266000
  C      -4.495198      5.812267      2.884425
  C     -10.759925     -1.300423      2.528878
  C      -9.399422     -2.007734      2.595180
  C      -8.255459     -1.040642      2.772179
  C      -7.492495     -0.606259      1.679225
  C      -6.457508      0.315167      1.853095
  C      -6.153990      0.799675      3.123399
  C      -6.891870      0.365640      4.230690
  C      -6.638107      0.812965      5.627037
  O      -7.533530      0.756523      6.477433
  N      -5.353253      1.239407      5.982576
  C      -5.188568      1.687915      7.255031
  C      -7.948955     -0.534619      4.037402
  H      -6.398488     -3.770515      9.307837
  H      -5.549422     -2.211630      9.342793
  H      -7.065786     -2.412508     10.248859
  H      -8.338079     -2.683989      8.100070
  H      -7.499500     -1.129129      8.139508
  H      -8.181626     -3.910569      6.110148
  H      -7.056275     -4.427323      3.955733
  H      -4.848069     -3.378248      3.420507
  H      -1.029892     -1.206490      5.848751
  H      -4.970772     -1.235487      7.138909
  H      -3.212716      6.895544     -1.068057
  H      -4.168052      5.643896     -0.233906
  H      -4.894063      7.227165     -0.580243
  H      -2.525494      6.744854      1.337178
  H      -3.252445      8.322605      0.996279
  H      -5.458307      8.925063      1.924250
  H      -7.203192      8.480298      3.636011
  H      -7.246236      6.286505      4.836730
  H      -3.269545      5.529340      5.289009
  H      -3.744115      5.049949      2.661761
  H     -10.796056     -0.601029      1.680811
  H     -10.942358     -0.721337      3.445812
  H     -11.578826     -2.025482      2.412107
  H      -9.242908     -2.594241      1.676175
  H      -9.399863     -2.721753      3.434523
  H      -7.713714     -0.996267      0.682146
  H      -5.874700      0.656413      0.995914
  H      -5.361042      1.527896      3.248212
  H      -6.039678      1.766286      7.944661
  H      -8.517400     -0.857548      4.910532
  N      -3.062104      1.594501      3.643138
  N      -2.991501      1.534134      2.417702
  H      -2.019065      1.575327      2.063461
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.984736008108
  N      -1.383198      0.897451      5.935582
  Mo     -3.310942      1.766454      5.406900
  N      -3.962342      2.050377      7.504466
  C      -3.601301      2.775970      8.698952
  C      -2.162241      2.483008      9.135458
  N      -1.194752      2.726152      8.085345
  C      -0.131515      1.779629      7.865960
  C      -0.071616      1.267200      6.410615
  C      -0.965759      4.083571      7.663097
  C      -1.055043      4.283650      6.133349
  N      -2.247807      3.690134      5.568134
  H       0.364193      2.024085      5.744336
  H       0.591611      0.384918      6.369376
  H       0.863352      2.199161      8.131506
  H      -0.304028      0.912850      8.519976
  H      -1.060015      5.368439      5.923495
  H      -0.166257      3.870357      5.638183
  H      -1.725944      4.726001      8.131299
  H       0.027005      4.461051      7.995174
  H      -4.290631      2.541903      9.530105
  H      -3.703342      3.859144      8.500268
  H      -2.091205      1.421923      9.413431
  H      -1.960515      3.073912     10.055760
  C      -6.546868     -2.735608      9.305410
  C      -7.329981     -2.224195      8.089748
  C      -6.655184     -2.537750      6.777837
  C      -7.223244     -3.426495      5.856808
  C      -6.590878     -3.711986      4.641880
  C      -5.367812     -3.126050      4.337352
  C      -4.783802     -2.228661      5.244740
  C      -3.413802     -1.723883      4.970274
  O      -2.608650     -2.399663      4.319868
  N      -3.036044     -0.508087      5.553732
  C      -1.725273     -0.354253      5.790452
  C      -5.432958     -1.938238      6.449363
  C      -3.950081      6.755558     -0.285007
  C      -3.462365      7.266386      1.078338
  C      -4.476798      7.027762      2.168504
  C      -5.462163      7.979840      2.462082
  C      -6.448973      7.721058      3.417716
  C      -6.470140      6.502472      4.093220
  C      -5.475207      5.549564      3.835845
  C      -5.550332      4.213152      4.522791
  O      -6.624867      3.627693      4.625243
  N      -4.355485      3.683199      4.989715
  C      -3.279108      4.434270      5.266850
  C      -4.489455      5.819624      2.876785
  C     -10.782947     -1.271742      2.547148
  C      -9.437750     -2.006655      2.624724
  C      -8.274211     -1.061367      2.792160
  C      -7.492263     -0.666982      1.697636
  C      -6.438168      0.234343      1.862204
  C      -6.135943      0.739367      3.124704
  C      -6.891637      0.343475      4.234074
  C      -6.636287      0.808358      5.624276
  O      -7.531711      0.762764      6.475410
  N      -5.350326      1.235832      5.976423
  C      -5.187263      1.688869      7.247120
  C      -7.966634     -0.537214      4.049730
  H      -6.437066     -3.829606      9.272701
  H      -5.537067     -2.300378      9.334604
  H      -7.057228     -2.469428     10.242493
  H      -8.340003     -2.662023      8.086819
  H      -7.459765     -1.132086      8.162549
  H      -8.183409     -3.893127      6.091603
  H      -7.061519     -4.393836      3.931334
  H      -4.849821     -3.347361      3.403874
  H      -1.021037     -1.197034      5.857309
  H      -4.961128     -1.240897      7.143204
  H      -3.196381      6.933616     -1.065565
  H      -4.156653      5.676165     -0.245659
  H      -4.879254      7.263237     -0.581907
  H      -2.518240      6.762961      1.340236
  H      -3.243895      8.343734      1.010619
  H      -5.459132      8.934066      1.929239
  H      -7.208993      8.474649      3.632062
  H      -7.249867      6.275214      4.823034
  H      -3.275636      5.533680      5.291996
  H      -3.735650      5.060449      2.652686
  H     -10.802282     -0.582044      1.690617
  H     -10.954624     -0.677731      3.456576
  H     -11.617157     -1.980248      2.437301
  H      -9.291819     -2.607150      1.713067
  H      -9.454598     -2.710498      3.472554
  H      -7.713631     -1.072317      0.706710
  H      -5.840525      0.544869      1.003531
  H      -5.327695      1.451757      3.242161
  H      -6.038817      1.766866      7.936183
  H      -8.548074     -0.831087      4.924517
  N      -3.049089      1.597370      3.639253
  N      -2.978538      1.534571      2.413621
  H      -2.005051      1.553080      2.060151
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.984752869911
  N      -1.385573      0.892478      5.932052
  Mo     -3.314248      1.764054      5.409520
  N      -3.961931      2.046661      7.508902
  C      -3.597974      2.769804      8.704076
  C      -2.157284      2.476567      9.135266
  N      -1.194348      2.719302      8.080636
  C      -0.130304      1.773516      7.860214
  C      -0.072780      1.261286      6.404864
  C      -0.965205      4.077369      7.659972
  C      -1.053888      4.278443      6.130268
  N      -2.247141      3.686083      5.564768
  H       0.361992      2.018246      5.738041
  H       0.590109      0.378739      6.361967
  H       0.864544      2.193882      8.124404
  H      -0.301541      0.906739      8.514526
  H      -1.058067      5.363347      5.921060
  H      -0.165221      3.864656      5.635324
  H      -1.725879      4.719074      8.128370
  H       0.027360      4.454772      7.992799
  H      -4.284654      2.533369      9.536719
  H      -3.701336      3.853331      8.508094
  H      -2.085326      1.415499      9.413086
  H      -1.951342      3.067470     10.054583
  C      -6.546818     -2.704798      9.314612
  C      -7.336248     -2.219636      8.092425
  C      -6.658504     -2.539454      6.783302
  C      -7.224770     -3.433768      5.866658
  C      -6.591693     -3.724895      4.653512
  C      -5.369761     -3.138415      4.345993
  C      -4.787748     -2.234128      5.248084
  C      -3.419054     -1.727338      4.969363
  O      -2.615003     -2.402969      4.317384
  N      -3.040215     -0.511091      5.551465
  C      -1.729237     -0.358614      5.786005
  C      -5.437166     -1.939156      6.451695
  C      -3.956034      6.734786     -0.281952
  C      -3.467011      7.254268      1.077707
  C      -4.479971      7.021083      2.170383
  C      -5.463337      7.975697      2.462388
  C      -6.448998      7.721662      3.420547
  C      -6.470911      6.505445      4.100026
  C      -5.478096      5.549994      3.844061
  C      -5.553986      4.216572      4.536394
  O      -6.630834      3.638282      4.653773
  N      -4.357401      3.682399      4.994530
  C      -3.278119      4.431667      5.266164
  C      -4.493220      5.815343      2.882866
  C     -10.768127     -1.290491      2.536953
  C      -9.412959     -2.007780      2.605382
  C      -8.261689     -1.048732      2.778771
  C      -7.490868     -0.629918      1.685326
  C      -6.448570      0.283900      1.855775
  C      -6.146136      0.776576      3.123141
  C      -6.891455      0.357466      4.231161
  C      -6.637273      0.811497      5.625217
  O      -7.532739      0.759238      6.475870
  N      -5.352094      1.238709      5.979474
  C      -5.187954      1.688839      7.251293
  C      -7.955369     -0.535383      4.041107
  H      -6.418842     -3.797122      9.293991
  H      -5.544550     -2.252631      9.341767
  H      -7.063355     -2.437067     10.247842
  H      -8.340124     -2.671322      8.095425
  H      -7.480783     -1.128499      8.151512
  H      -8.183709     -3.901490      6.104290
  H      -7.060457     -4.412531      3.947297
  H      -4.850427     -3.365498      3.414674
  H      -1.026887     -1.203062      5.851479
  H      -4.966429     -1.237449      7.141658
  H      -3.203902      6.909531     -1.064756
  H      -4.160661      5.655308     -0.236040
  H      -4.886569      7.239152     -0.580177
  H      -2.522063      6.753300      1.341334
  H      -3.249693      8.331376      1.003310
  H      -5.459819      8.928099      1.926310
  H      -7.207561      8.477087      3.633530
  H      -7.249537      6.281390      4.830845
  H      -3.272466      5.531161      5.290254
  H      -3.740397      5.054668      2.660461
  H     -10.798974     -0.593522      1.686683
  H     -10.946107     -0.707134      3.452052
  H     -11.592538     -2.009653      2.422505
  H      -9.261068     -2.598607      1.688382
  H      -9.418646     -2.718932      3.447180
  H      -7.711644     -1.026103      0.690584
  H      -5.859653      0.613221      0.998094
  H      -5.347422      1.498910      3.245154
  H      -6.039260      1.767412      7.940639
  H      -8.529240     -0.846930      4.914817
  N      -3.057579      1.595704      3.640924
  N      -2.986863      1.534584      2.415427
  H      -2.013924      1.566634      2.061585
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.984754105992
  N      -1.385480      0.892805      5.931599
  Mo     -3.314197      1.764366      5.409219
  N      -3.962091      2.046245      7.508695
  C      -3.598389      2.769120      8.704132
  C      -2.157698      2.475906      9.135336
  N      -1.194841      2.718907      8.080693
  C      -0.130659      1.773231      7.860234
  C      -0.072797      1.261702      6.404679
  C      -0.965607      4.077148      7.660610
  C      -1.054319      4.278879      6.130977
  N      -2.247378      3.686493      5.565075
  H       0.361688      2.019161      5.738254
  H       0.590424      0.379419      6.361321
  H       0.864119      2.193482      8.124895
  H      -0.302130      0.906177      8.514110
  H      -1.058775      5.363868      5.922242
  H      -0.165510      3.865488      5.635964
  H      -1.726128      4.718735      8.129418
  H       0.027052      4.454253      7.993490
  H      -4.285149      2.532346      9.536608
  H      -3.701861      3.852682      8.508421
  H      -2.085652      1.414796      9.412957
  H      -1.951739      3.066671     10.054732
  C      -6.546833     -2.707030      9.315070
  C      -7.335340     -2.219275      8.093298
  C      -6.658084     -2.539188      6.783978
  C      -7.224505     -3.433671      5.867646
  C      -6.591606     -3.725093      4.654475
  C      -5.369785     -3.138605      4.346597
  C      -4.787705     -2.233953      5.248327
  C      -3.419125     -1.726998      4.969291
  O      -2.615169     -2.402613      4.317181
  N      -3.040284     -0.510743      5.551352
  C      -1.729315     -0.358263      5.785917
  C      -5.436861     -1.938839      6.452026
  C      -3.955219      6.733931     -0.282352
  C      -3.466496      7.253834      1.077261
  C      -4.479657      7.020878      2.169800
  C      -5.463080      7.975545      2.461392
  C      -6.448963      7.721697      3.419369
  C      -6.471022      6.505630      4.099096
  C      -5.478121      5.550161      3.843621
  C      -5.554113      4.216926      4.536291
  O      -6.630989      3.638718      4.653764
  N      -4.357523      3.682611      4.994390
  C      -3.278424      4.431993      5.266464
  C      -4.493043      5.815280      2.882552
  C     -10.768455     -1.290744      2.539257
  C      -9.412808     -2.007419      2.604414
  C      -8.261712     -1.048152      2.777764
  C      -7.491377     -0.628525      1.684283
  C      -6.449335      0.285579      1.854876
  C      -6.146615      0.777647      3.122417
  C      -6.891462      0.357698      4.230441
  C      -6.637261      0.811261      5.624674
  O      -7.532630      0.758439      6.475379
  N      -5.352161      1.238615      5.978953
  C      -5.188075      1.688450      7.250867
  C      -7.955099     -0.535403      4.040263
  H      -6.420889     -3.799571      9.293460
  H      -5.543701     -2.256766      9.342598
  H      -7.062855     -2.439212     10.248561
  H      -8.340030     -2.669122      8.095914
  H      -7.477920     -1.127938      8.153314
  H      -8.183322     -3.901453      6.105645
  H      -7.060413     -4.413026      3.948579
  H      -4.850573     -3.366019      3.415293
  H      -1.027233     -1.202913      5.851756
  H      -4.966035     -1.236979      7.141778
  H      -3.202986      6.908570     -1.065078
  H      -4.159716      5.654444     -0.236214
  H      -4.885774      7.238102     -0.580837
  H      -2.521547      6.753042      1.341214
  H      -3.249266      8.330938      1.002579
  H      -5.459503      8.927818      1.925085
  H      -7.207598      8.477147      3.631999
  H      -7.249805      6.281805      4.829721
  H      -3.272936      5.531481      5.290773
  H      -3.740157      5.054596      2.660427
  H     -10.800915     -0.592218      1.690329
  H     -10.945450     -0.709197      3.455698
  H     -11.592602     -2.010188      2.424685
  H      -9.261955     -2.596642      1.686214
  H      -9.416867     -2.719993      3.445037
  H      -7.712367     -1.024264      0.689413
  H      -5.860844      0.615613      0.997175
  H      -5.348161      1.500234      3.244514
  H      -6.039377      1.766714      7.940257
  H      -8.528585     -0.847558      4.914009
  N      -3.057149      1.596313      3.640604
  N      -2.985806      1.535341      2.415152
  H      -2.012838      1.570167      2.061684
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.984757148220
  N      -1.384614      0.894220      5.929688
  Mo     -3.313657      1.765311      5.407872
  N      -3.961743      2.045496      7.507692
  C      -3.598569      2.769042      8.702945
  C      -2.157936      2.476085      9.134551
  N      -1.195294      2.719082      8.079696
  C      -0.131073      1.773359      7.859256
  C      -0.072256      1.263900      6.403123
  C      -0.965448      4.077593      7.660748
  C      -1.055745      4.281163      6.131345
  N      -2.248478      3.688241      5.565309
  H       0.360817      2.022994      5.737712
  H       0.592371      0.382765      6.358296
  H       0.863698      2.192774      8.125418
  H      -0.303665      0.905478      8.511736
  H      -1.061609      5.366396      5.924003
  H      -0.166829      3.869220      5.635345
  H      -1.724540      4.719403      8.131562
  H       0.028094      4.453227      7.992605
  H      -4.285714      2.532728      9.535224
  H      -3.701855      3.852470      8.506477
  H      -2.085595      1.415098      9.412504
  H      -1.951972      3.067327     10.053622
  C      -6.552544     -2.722009      9.315469
  C      -7.333688     -2.216932      8.095924
  C      -6.658011     -2.536781      6.785903
  C      -7.225031     -3.431134      5.869971
  C      -6.592081     -3.723567      4.657037
  C      -5.369999     -3.137835      4.348926
  C      -4.787527     -2.232840      5.250143
  C      -3.418975     -1.725718      4.970748
  O      -2.615331     -2.401375      4.318328
  N      -3.040116     -0.509525      5.552697
  C      -1.729059     -0.356854      5.786597
  C      -5.436388     -1.937186      6.453842
  C      -3.951477      6.730756     -0.281942
  C      -3.465366      7.253064      1.077706
  C      -4.479778      7.020139      2.169091
  C      -5.464193      7.974305      2.458828
  C      -6.451137      7.720369      3.415689
  C      -6.473254      6.504717      4.096160
  C      -5.479416      5.549791      3.842572
  C      -5.555208      4.216883      4.535758
  O      -6.631977      3.638601      4.653762
  N      -4.358369      3.682741      4.993823
  C      -3.280188      4.433021      5.267144
  C      -4.493271      5.814936      2.882566
  C     -10.768966     -1.289996      2.549626
  C      -9.412144     -2.005488      2.601193
  C      -8.260824     -1.046444      2.774519
  C      -7.490428     -0.626330      1.681287
  C      -6.448288      0.287638      1.852424
  C      -6.145464      0.778961      3.120244
  C      -6.890388      0.358338      4.227983
  C      -6.636466      0.811019      5.622706
  O      -7.531892      0.757282      6.473207
  N      -5.351569      1.238620      5.977268
  C      -5.187693      1.687961      7.249323
  C      -7.953931     -0.534607      4.037349
  H      -6.440398     -3.815905      9.287341
  H      -5.543754     -2.284688      9.346121
  H      -7.065868     -2.453419     10.250227
  H      -8.343616     -2.654890      8.094741
  H      -7.463592     -1.124453      8.162557
  H      -8.184072     -3.898321      6.108242
  H      -7.061218     -4.411675      3.951525
  H      -4.851052     -3.366000      3.417661
  H      -1.027782     -1.202110      5.853754
  H      -4.965263     -1.235443      7.143544
  H      -3.198486      6.905609     -1.063887
  H      -4.154385      5.651011     -0.234820
  H      -4.882415      7.233167     -0.582171
  H      -2.520081      6.753950      1.343627
  H      -3.249530      8.330363      1.001896
  H      -5.460705      8.926229      1.921897
  H      -7.210599      8.475400      3.626836
  H      -7.252886      6.281193      4.825789
  H      -3.275784      5.532497      5.292042
  H      -3.739566      5.054730      2.661668
  H     -10.807247     -0.584917      1.706397
  H     -10.941284     -0.715906      3.471638
  H     -11.592804     -2.009666      2.434366
  H      -9.266171     -2.588062      1.677988
  H      -9.410273     -2.724039      3.436771
  H      -7.711512     -1.021518      0.686235
  H      -5.859878      0.618284      0.994896
  H      -5.347076      1.501569      3.242688
  H      -6.039017      1.766042      7.938719
  H      -8.527242     -0.847278      4.911033
  N      -3.055443      1.597714      3.639230
  N      -2.981473      1.537087      2.413925
  H      -2.008030      1.577079      2.062321
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.984758508562
  N      -1.383530      0.895099      5.929495
  Mo     -3.312575      1.765668      5.407083
  N      -3.961096      2.045779      7.506850
  C      -3.598381      2.770339      8.701628
  C      -2.157909      2.477758      9.134097
  N      -1.194948      2.720210      8.079379
  C      -0.130849      1.774261      7.859397
  C      -0.071386      1.265296      6.403141
  C      -0.964655      4.078640      7.660391
  C      -1.055769      4.282492      6.131037
  N      -2.248373      3.689136      5.565218
  H       0.361206      2.024867      5.737986
  H       0.593837      0.384647      6.358064
  H       0.863938      2.193163      8.126361
  H      -0.304205      0.906157      8.511385
  H      -1.062254      5.367767      5.923955
  H      -0.166853      3.871024      5.634635
  H      -1.722975      4.720843      8.131913
  H       0.029348      4.453602      7.991593
  H      -4.286004      2.534926      9.533770
  H      -3.701327      3.853595      8.504042
  H      -2.085428      1.417023      9.412942
  H      -1.952393      3.069880     10.052690
  C      -6.559621     -2.735763      9.314555
  C      -7.333748     -2.215431      8.096897
  C      -6.658636     -2.534775      6.786563
  C      -7.225808     -3.428627      5.870280
  C      -6.592238     -3.721437      4.657738
  C      -5.369616     -3.136464      4.350375
  C      -4.787066     -2.231901      5.251962
  C      -3.418227     -1.725124      4.973213
  O      -2.614488     -2.401239      4.321380
  N      -3.039341     -0.508814      5.554822
  C      -1.728296     -0.356073      5.788560
  C      -5.436377     -1.936014      6.455336
  C      -3.952809      6.731674     -0.283073
  C      -3.466380      7.253356      1.076703
  C      -4.480568      7.020052      2.168220
  C      -5.465078      7.974010      2.458293
  C      -6.451865      7.719697      3.415204
  C      -6.473678      6.503911      4.095463
  C      -5.479672      5.549240      3.841639
  C      -5.555078      4.216281      4.534726
  O      -6.631582      3.637386      4.652100
  N      -4.358110      3.682544      4.993142
  C      -3.280457      4.433407      5.267160
  C      -4.493745      5.814713      2.881483
  C     -10.769222     -1.287688      2.556353
  C      -9.412569     -2.003964      2.600283
  C      -8.260134     -1.046149      2.773269
  C      -7.488394     -0.628018      1.680259
  C      -6.445146      0.284729      1.851390
  C      -6.142615      0.776809      3.118977
  C      -6.888871      0.358031      4.226534
  C      -6.635393      0.811203      5.621264
  O      -7.531138      0.757852      6.471415
  N      -5.350550      1.238641      5.976160
  C      -5.186955      1.688174      7.248153
  C      -7.953388     -0.533692      4.035915
  H      -6.459104     -3.830612      9.280272
  H      -5.546227     -2.309400      9.348520
  H      -7.071189     -2.467080     10.250253
  H      -8.348052     -2.643156      8.091638
  H      -7.452799     -1.122167      8.169734
  H      -8.185416     -3.895013      6.107827
  H      -7.061493     -4.409073      3.951849
  H      -4.850458     -3.364767      3.419261
  H      -1.027456     -1.201597      5.857033
  H      -4.965311     -1.234707      7.145572
  H      -3.200005      6.906913     -1.065105
  H      -4.155745      5.651921     -0.236463
  H      -4.883807      7.234268     -0.582809
  H      -2.521045      6.754132      1.342232
  H      -3.250543      8.330681      1.001254
  H      -5.461852      8.926046      1.921560
  H      -7.211452      8.474531      3.626589
  H      -7.253241      6.280291      4.825180
  H      -3.276736      5.532874      5.292276
  H      -3.739951      5.054715      2.660207
  H     -10.810076     -0.579273      1.716047
  H     -10.938023     -0.717182      3.481233
  H     -11.593803     -2.006517      2.441175
  H      -9.270051     -2.583111      1.674397
  H      -9.408021     -2.725676      3.433163
  H      -7.709325     -1.023752      0.685395
  H      -5.855717      0.613918      0.994001
  H      -5.343410      1.498525      3.241376
  H      -6.038409      1.766459      7.937371
  H      -8.527615     -0.844918      4.909510
  N      -3.053371      1.597719      3.638577
  N      -2.977660      1.536787      2.413371
  H      -2.003745      1.577037      2.063136
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.984759660279
  N      -1.382181      0.896379      5.929621
  Mo     -3.311415      1.765844      5.406180
  N      -3.960128      2.046689      7.505845
  C      -3.597749      2.772498      8.699921
  C      -2.157252      2.480924      9.133085
  N      -1.194102      2.722806      8.078379
  C      -0.129829      1.776971      7.859022
  C      -0.070118      1.267298      6.402995
  C      -0.964052      4.081041      7.658569
  C      -1.055749      4.284116      6.129150
  N      -2.248258      3.690024      5.563971
  H       0.362188      2.026616      5.737371
  H       0.595376      0.386851      6.358373
  H       0.864860      2.196067      8.126044
  H      -0.303168      0.909029      8.511253
  H      -1.062701      5.369295      5.921567
  H      -0.166846      3.872739      5.632639
  H      -1.722209      4.723451      8.130077
  H       0.030048      4.456217      7.989211
  H      -4.285525      2.537883      9.532171
  H      -3.700769      3.855539      8.501154
  H      -2.084207      1.420567      9.413203
  H      -1.952390      3.074310     10.051001
  C      -6.569504     -2.752712      9.312180
  C      -7.334807     -2.214445      8.096686
  C      -6.659667     -2.532824      6.786228
  C      -7.226608     -3.425873      5.868998
  C      -6.591746     -3.718806      4.657146
  C      -5.368282     -3.134702      4.351411
  C      -4.786036     -2.230977      5.253972
  C      -3.416707     -1.724728      4.976789
  O      -2.612339     -2.401622      4.326483
  N      -3.038136     -0.508081      5.557810
  C      -1.727004     -0.355027      5.791264
  C      -5.436505     -1.935037      6.456692
  C      -3.952069      6.733929     -0.283226
  C      -3.466262      7.254596      1.077154
  C      -4.480868      7.020357      2.168081
  C      -5.465926      7.973771      2.458134
  C      -6.452965      7.718634      3.414560
  C      -6.474505      6.502550      4.094336
  C      -5.480011      5.548381      3.840436
  C      -5.555084      4.215135      4.532968
  O      -6.631353      3.635654      4.649582
  N      -4.358041      3.682051      4.991977
  C      -3.280866      4.433612      5.266055
  C      -4.493802      5.814728      2.880837
  C     -10.770162     -1.285592      2.564485
  C      -9.413873     -2.002933      2.601127
  C      -8.260192     -1.046449      2.773461
  C      -7.487083     -0.630858      1.680503
  C      -6.442519      0.280492      1.851232
  C      -6.140127      0.773724      3.118375
  C      -6.887694      0.357351      4.225981
  C      -6.634318      0.811483      5.620456
  O      -7.530272      0.759189      6.470424
  N      -5.349345      1.238555      5.975386
  C      -5.185862      1.688668      7.247159
  C      -7.953448     -0.532963      4.035741
  H      -6.481954     -3.848404      9.270117
  H      -5.551146     -2.338681      9.350821
  H      -7.079755     -2.484706     10.248799
  H      -8.354023     -2.630255      8.086027
  H      -7.441341     -1.120491      8.177155
  H      -8.187082     -3.891274      6.104981
  H      -7.060837     -4.405605      3.950335
  H      -4.848447     -3.362903      3.420648
  H      -1.026362     -1.200581      5.861315
  H      -4.965856     -1.234444      7.147992
  H      -3.198984      6.909964     -1.064812
  H      -4.154871      5.654107     -0.237604
  H      -4.883027      7.236639     -0.582912
  H      -2.520987      6.755283      1.342731
  H      -3.250520      8.332008      1.002611
  H      -5.462842      8.926076      1.921878
  H      -7.212941      8.473058      3.626020
  H      -7.254309      6.278353      4.823821
  H      -3.277919      5.533084      5.291001
  H      -3.739511      5.055205      2.659580
  H     -10.813527     -0.574531      1.726545
  H     -10.935120     -0.717862      3.491757
  H     -11.595732     -2.003409      2.450100
  H      -9.274904     -2.578983      1.672787
  H      -9.406891     -2.727516      3.431529
  H      -7.708041     -1.027374      0.685958
  H      -5.852048      0.607756      0.993820
  H      -5.339907      1.494378      3.240472
  H      -6.037395      1.767261      7.936257
  H      -8.528689     -0.842247      4.909354
  N      -3.051482      1.596822      3.637906
  N      -2.974192      1.534934      2.412819
  H      -1.999742      1.573478      2.063903
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.984760610027
  N      -1.380631      0.896831      5.931079
  Mo     -3.309846      1.765493      5.406181
  N      -3.958742      2.047899      7.505630
  C      -3.596649      2.774890      8.699023
  C      -2.156076      2.484465      9.132795
  N      -1.192793      2.725330      8.077959
  C      -0.128349      1.779523      7.859664
  C      -0.068561      1.268042      6.404220
  C      -0.962978      4.083171      7.656694
  C      -1.054214      4.284424      6.127052
  N      -2.246756      3.689904      5.562441
  H       0.364254      2.026269      5.737677
  H       0.596502      0.387232      6.360906
  H       0.866214      2.199142      8.126273
  H      -0.301450      0.912238      8.512842
  H      -1.060840      5.369370      5.918194
  H      -0.165333      3.872315      5.631106
  H      -1.721647      4.725830      8.127041
  H       0.030800      4.459137      7.987408
  H      -4.284449      2.540934      9.531446
  H      -3.699949      3.857722      8.499210
  H      -2.082515      1.424573      9.414548
  H      -1.951788      3.079359     10.049855
  C      -6.580499     -2.768135      9.309580
  C      -7.337082     -2.213797      8.095828
  C      -6.661137     -2.531131      6.785604
  C      -7.227600     -3.423319      5.867174
  C      -6.591105     -3.716412      4.656227
  C      -5.366624     -3.133285      4.352566
  C      -4.784938     -2.230453      5.256323
  C      -3.414989     -1.725046      4.981024
  O      -2.609946     -2.402873      4.332463
  N      -3.036594     -0.507902      5.561214
  C      -1.725509     -0.354791      5.794893
  C      -5.436946     -1.934423      6.458185
  C      -3.957132      6.734946     -0.285283
  C      -3.469194      7.254130      1.074886
  C      -4.482534      7.019757      2.166962
  C      -5.467260      7.973168      2.458226
  C      -6.453211      7.717949      3.415742
  C      -6.473972      6.501797      4.095427
  C      -5.479725      5.547637      3.840353
  C      -5.554266      4.214444      4.533090
  O      -6.630387      3.634773      4.650021
  N      -4.356936      3.681512      4.991549
  C      -3.279627      4.433219      5.264895
  C      -4.494654      5.814084      2.879627
  C     -10.769441     -1.283087      2.569237
  C      -9.413404     -2.001125      2.600943
  C      -8.259026     -1.045428      2.773222
  C      -7.485036     -0.631062      1.680475
  C      -6.439721      0.279436      1.851257
  C      -6.137517      0.773023      3.118275
  C      -6.885903      0.357791      4.225788
  C      -6.632812      0.812262      5.620197
  O      -7.529075      0.760736      6.469874
  N      -5.347716      1.238704      5.975446
  C      -5.184402      1.689638      7.246960
  C      -7.952404     -0.531634      4.035440
  H      -6.503667     -3.864312      9.259956
  H      -5.558176     -2.364456      9.353605
  H      -7.090635     -2.501671     10.246711
  H      -8.360505     -2.619010      8.079594
  H      -7.432602     -1.119437      8.183367
  H      -8.189069     -3.887649      6.101227
  H      -7.059811     -4.402344      3.948319
  H      -4.845668     -3.361442      3.422417
  H      -1.025084     -1.200362      5.866577
  H      -4.966863     -1.234589      7.150685
  H      -3.204937      6.911159     -1.067688
  H      -4.160646      5.655233     -0.240352
  H      -4.888118      7.238565     -0.583367
  H      -2.523957      6.753917      1.338884
  H      -3.252767      8.331450      1.000921
  H      -5.464723      8.925538      1.922083
  H      -7.212946      8.472353      3.628152
  H      -7.252940      6.277380      4.825824
  H      -3.276840      5.532695      5.289584
  H      -3.740639      5.054541      2.657461
  H     -10.814550     -0.570427      1.732742
  H     -10.931669     -0.716999      3.497992
  H     -11.595781     -2.000143      2.455610
  H      -9.276707     -2.574815      1.670818
  H      -9.404832     -2.727850      3.429468
  H      -7.705951     -1.027731      0.685981
  H      -5.848570      0.605737      0.993951
  H      -5.336691      1.493022      3.240422
  H      -6.036143      1.768834      7.935741
  H      -8.528383     -0.839936      4.908905
  N      -3.049573      1.595024      3.638190
  N      -2.970969      1.531933      2.413224
  H      -1.996022      1.568122      2.065458
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.984762201731
  N      -1.379454      0.897347      5.932600
  Mo     -3.308823      1.765097      5.406307
  N      -3.957598      2.049268      7.505609
  C      -3.595703      2.777132      8.698496
  C      -2.154865      2.488111      9.132366
  N      -1.191739      2.728261      8.077242
  C      -0.126835      1.782775      7.859973
  C      -0.067260      1.268764      6.405343
  C      -0.962704      4.085689      7.654185
  C      -1.052841      4.284462      6.124228
  N      -2.245443      3.689574      5.560119
  H       0.366340      2.025420      5.737506
  H       0.597069      0.387309      6.363799
  H       0.867514      2.203537      8.125521
  H      -0.299028      0.916449      8.514666
  H      -1.058789      5.369078      5.913588
  H      -0.163927      3.871235      5.629287
  H      -1.722572      4.728306      8.122656
  H       0.030348      4.463181      7.985381
  H      -4.283113      2.543185      9.531249
  H      -3.699856      3.859802      8.498173
  H      -2.080597      1.428620      9.415463
  H      -1.950990      3.084240     10.048720
  C      -6.589478     -2.781140      9.306980
  C      -7.339046     -2.214522      8.094532
  C      -6.662054     -2.530589      6.784583
  C      -7.227827     -3.422090      5.864986
  C      -6.589864     -3.715025      4.654804
  C      -5.364614     -3.132442      4.353052
  C      -4.783658     -2.230322      5.257959
  C      -3.413188     -1.725562      4.984491
  O      -2.607264     -2.404250      4.337862
  N      -3.035251     -0.507874      5.563893
  C      -1.724156     -0.354509      5.797869
  C      -5.437150     -1.934409      6.459068
  C      -3.959060      6.734794     -0.286108
  C      -3.470365      7.253573      1.073928
  C      -4.483237      7.019230      2.166443
  C      -5.467990      7.972567      2.457941
  C      -6.453451      7.717447      3.415991
  C      -6.473736      6.501428      4.095915
  C      -5.479522      5.547278      3.840478
  C      -5.553799      4.214210      4.533533
  O      -6.630033      3.635026      4.651781
  N      -4.356201      3.681158      4.991019
  C      -3.278534      4.432788      5.263069
  C      -4.494889      5.813704      2.879332
  C     -10.769398     -1.281916      2.572649
  C      -9.413247     -1.999867      2.601486
  C      -8.258849     -1.044186      2.773782
  C      -7.485183     -0.629402      1.680994
  C      -6.439792      0.281017      1.851806
  C      -6.137229      0.774087      3.118914
  C      -6.885244      0.358425      4.226550
  C      -6.631813      0.812630      5.620927
  O      -7.527953      0.761374      6.470746
  N      -5.346544      1.238751      5.976026
  C      -5.183196      1.690612      7.247224
  C      -7.951862     -0.530880      4.036131
  H      -6.519893     -3.877501      9.250988
  H      -5.564560     -2.384641      9.356071
  H      -7.100322     -2.516808     10.244344
  H      -8.365455     -2.611897      8.073611
  H      -7.426532     -1.120011      8.187777
  H      -8.190004     -3.885821      6.097334
  H      -7.058005     -4.400274      3.945866
  H      -4.842551     -3.360417      3.423480
  H      -1.023673     -1.199904      5.870813
  H      -4.967745     -1.235143      7.152639
  H      -3.207196      6.911030     -1.068830
  H      -4.162778      5.655109     -0.241312
  H      -4.890080      7.238656     -0.583697
  H      -2.525165      6.753020      1.337417
  H      -3.253653      8.330849      1.000107
  H      -5.465753      8.924838      1.921623
  H      -7.213153      8.471821      3.628634
  H      -7.252262      6.276802      4.826769
  H      -3.275648      5.532284      5.287369
  H      -3.740845      5.054181      2.657136
  H     -10.815992     -0.568713      1.736697
  H     -10.930005     -0.716415      3.502041
  H     -11.595978     -1.998842      2.459972
  H      -9.277683     -2.572075      1.670291
  H      -9.403545     -2.727908      3.428842
  H      -7.706450     -1.025568      0.686376
  H      -5.848909      0.607604      0.994425
  H      -5.336308      1.493987      3.241122
  H      -6.035057      1.770298      7.935805
  H      -8.527706     -0.839416      4.909596
  N      -3.048674      1.592974      3.638591
  N      -2.969335      1.528493      2.413744
  H      -1.994089      1.562975      2.066647
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.984762843430
  N      -1.378377      0.897336      5.934821
  Mo     -3.307737      1.764605      5.407059
  N      -3.956453      2.050610      7.506202
  C      -3.594897      2.779233      8.698751
  C      -2.153863      2.491367      9.132709
  N      -1.190878      2.730658      8.077310
  C      -0.125633      1.785276      7.861262
  C      -0.066114      1.268642      6.407523
  C      -0.962368      4.087589      7.652394
  C      -1.050827      4.283717      6.122064
  N      -2.243511      3.688757      5.558095
  H       0.368625      2.023614      5.738513
  H       0.597308      0.386402      6.367963
  H       0.868546      2.207077      8.125749
  H      -0.297155      0.920091      8.517618
  H      -1.055746      5.367974      5.909502
  H      -0.161839      3.869104      5.628463
  H      -1.723599      4.730249      8.118593
  H       0.029853      4.466600      7.984402
  H      -4.281978      2.545136      9.531731
  H      -3.699967      3.861753      8.498063
  H      -2.079194      1.432209      9.416975
  H      -1.950179      3.088481     10.048471
  C      -6.596212     -2.791878      9.304919
  C      -7.340325     -2.215923      8.093519
  C      -6.662407     -2.530608      6.783748
  C      -7.227704     -3.421360      5.863094
  C      -6.588737     -3.713978      4.653412
  C      -5.362858     -3.131843      4.353244
  C      -4.782423     -2.230391      5.259171
  C      -3.411461     -1.726348      4.987174
  O      -2.604895     -2.405752      4.342084
  N      -3.033890     -0.508166      5.565902
  C      -1.722960     -0.354672      5.800702
  C      -5.436985     -1.934744      6.459788
  C      -3.963633      6.732256     -0.288016
  C      -3.473061      7.251383      1.071202
  C      -4.484654      7.017846      2.165073
  C      -5.469002      7.971459      2.457054
  C      -6.453394      7.717109      3.416412
  C      -6.473004      6.501568      4.097162
  C      -5.479146      5.547151      3.841260
  C      -5.552991      4.214588      4.535415
  O      -6.629392      3.636190      4.655970
  N      -4.354930      3.681014      4.991015
  C      -3.276626      4.432214      5.261678
  C      -4.495597      5.812811      2.878787
  C     -10.768810     -1.279955      2.572718
  C      -9.412459     -1.997563      2.601057
  C      -8.258367     -1.041618      2.773857
  C      -7.485578     -0.625104      1.681107
  C      -6.440547      0.285651      1.852381
  C      -6.137454      0.777258      3.119923
  C      -6.884547      0.359851      4.227549
  C      -6.630695      0.812921      5.622159
  O      -7.526547      0.761065      6.472239
  N      -5.345347      1.238954      5.977119
  C      -5.182037      1.691762      7.248017
  C      -7.950858     -0.529723      4.036643
  H      -6.531450     -3.888255      9.243689
  H      -5.569590     -2.400331      9.358521
  H      -7.108069     -2.529876     10.242398
  H      -8.368831     -2.607635      8.068875
  H      -7.422069     -1.121404      8.191293
  H      -8.190368     -3.884710      6.094204
  H      -7.056462     -4.398595      3.943584
  H      -4.839857     -3.359578      3.424143
  H      -1.022420     -1.199909      5.874606
  H      -4.968001     -1.236009      7.154203
  H      -3.212665      6.907872     -1.071743
  H      -4.167688      5.652660     -0.242517
  H      -4.894829      7.236317     -0.584721
  H      -2.527757      6.750516      1.333717
  H      -3.255977      8.328537      0.996718
  H      -5.467294      8.923324      1.920014
  H      -7.212785      8.471708      3.629377
  H      -7.250589      6.277208      4.828960
  H      -3.273238      5.531718      5.285805
  H      -3.741940      5.052980      2.656326
  H     -10.815974     -0.566880      1.736684
  H     -10.929127     -0.714336      3.502091
  H     -11.595312     -1.997045      2.460501
  H      -9.276835     -2.569176      1.669503
  H      -9.402545     -2.726123      3.427943
  H      -7.707252     -1.020105      0.686116
  H      -5.850370      0.613553      0.995023
  H      -5.336784      1.497391      3.242487
  H      -6.034083      1.772028      7.936302
  H      -8.526104     -0.839553      4.910045
  N      -3.047839      1.590930      3.639587
  N      -2.968152      1.525206      2.414835
  H      -1.992780      1.559190      2.068055
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.984763323568
  N      -1.377721      0.897645      5.936362
  Mo     -3.307098      1.764571      5.407524
  N      -3.955777      2.051767      7.506574
  C      -3.594609      2.781209      8.698796
  C      -2.153518      2.494044      9.132964
  N      -1.190525      2.732713      8.077477
  C      -0.125129      1.787260      7.862315
  C      -0.065486      1.269003      6.409166
  C      -0.962286      4.089253      7.651228
  C      -1.049818      4.283659      6.120647
  N      -2.242519      3.688558      5.556734
  H       0.369846      2.023029      5.739478
  H       0.597571      0.386415      6.370864
  H       0.868991      2.209607      8.126169
  H      -0.296410      0.922861      8.519750
  H      -1.054228      5.367677      5.906838
  H      -0.160766      3.868243      5.627876
  H      -1.724204      4.732068      8.116095
  H       0.029523      4.469114      7.983542
  H      -4.281573      2.547174      9.531886
  H      -3.700273      3.863575      8.497588
  H      -2.078731      1.435079      9.417927
  H      -1.949930      3.091718     10.048389
  C      -6.599867     -2.800979      9.303249
  C      -7.340158     -2.217744      8.092993
  C      -6.662020     -2.531083      6.783048
  C      -7.227142     -3.421125      5.861622
  C      -6.587785     -3.713182      4.652041
  C      -5.361607     -3.131194      4.352811
  C      -4.781377     -2.230317      5.259479
  C      -3.410125     -1.726571      4.988357
  O      -2.603155     -2.406259      4.344105
  N      -3.032995     -0.508179      5.566910
  C      -1.722199     -0.354438      5.802345
  C      -5.436377     -1.935180      6.460003
  C      -3.964600      6.729521     -0.288793
  C      -3.473838      7.249845      1.069901
  C      -4.485116      7.016875      2.164185
  C      -5.469461      7.970571      2.455875
  C      -6.453598      7.716726      3.415636
  C      -6.472951      6.501588      4.097080
  C      -5.479109      5.547096      3.841456
  C      -5.552663      4.214909      4.536370
  O      -6.629186      3.637095      4.658689
  N      -4.354271      3.681069      4.990736
  C      -3.275713      4.432120      5.260678
  C      -4.495792      5.812243      2.878589
  C     -10.769399     -1.278123      2.573032
  C      -9.412998     -1.995645      2.601446
  C      -8.258927     -1.039744      2.774434
  C      -7.486942     -0.621994      1.681575
  C      -6.442009      0.288842      1.853053
  C      -6.138198      0.779260      3.120891
  C      -6.884482      0.360598      4.228597
  C      -6.629987      0.812711      5.623381
  O      -7.525370      0.760061      6.473893
  N      -5.344611      1.239059      5.977934
  C      -5.181337      1.692693      7.248553
  C      -7.950678     -0.529039      4.037501
  H      -6.539304     -3.897381      9.238139
  H      -5.571756     -2.413722      9.359696
  H      -7.111883     -2.540445     10.241063
  H      -8.370238     -2.605137      8.065965
  H      -7.417526     -1.123254      8.194337
  H      -8.189981     -3.884409      6.092138
  H      -7.055353     -4.397229      3.941565
  H      -4.838189     -3.358520      3.423843
  H      -1.021506     -1.199515      5.876707
  H      -4.967555     -1.236875      7.154981
  H      -3.213860      6.904653     -1.072844
  H      -4.168351      5.649906     -0.242340
  H      -4.895995      7.233084     -0.585704
  H      -2.528352      6.749392      1.332549
  H      -3.257019      8.326990      0.994563
  H      -5.467986      8.922098      1.918232
  H      -7.212985      8.471405      3.628322
  H      -7.250260      6.277474      4.829104
  H      -3.272098      5.531632      5.284754
  H      -3.742170      5.052304      2.656408
  H     -10.816691     -0.565124      1.736940
  H     -10.929751     -0.712438      3.502364
  H     -11.595804     -1.995344      2.460919
  H      -9.277300     -2.567203      1.669862
  H      -9.403199     -2.724295      3.428253
  H      -7.709142     -1.016103      0.686348
  H      -5.852477      0.617706      0.995623
  H      -5.337609      1.499461      3.243600
  H      -6.033477      1.773396      7.936665
  H      -8.525287     -0.839833      4.910984
  N      -3.047231      1.589781      3.640201
  N      -2.967441      1.523224      2.415510
  H      -1.992056      1.557520      2.068802
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.984763942140
  N      -1.377078      0.897750      5.938259
  Mo     -3.306367      1.764624      5.408433
  N      -3.954915      2.053201      7.507390
  C      -3.594081      2.783952      8.698992
  C      -2.153053      2.497169      9.133550
  N      -1.189961      2.734769      8.077942
  C      -0.124720      1.788870      7.863779
  C      -0.064901      1.269166      6.411195
  C      -0.961554      4.090790      7.650236
  C      -1.048564      4.283585      6.119417
  N      -2.241347      3.688354      5.555674
  H       0.370867      2.022419      5.740922
  H       0.597985      0.386383      6.373994
  H       0.869490      2.211330      8.127166
  H      -0.296221      0.925274      8.522192
  H      -1.052597      5.367379      5.904465
  H      -0.159529      3.867435      5.627270
  H      -1.723647      4.734122      8.114105
  H       0.030154      4.471030      7.982451
  H      -4.281124      2.550572      9.532192
  H      -3.699975      3.866082      8.496683
  H      -2.078486      1.438422      9.419378
  H      -1.949383      3.095516     10.048521
  C      -6.603343     -2.809998      9.301450
  C      -7.340108     -2.220234      8.092223
  C      -6.661675     -2.532004      6.782088
  C      -7.226537     -3.421262      5.859797
  C      -6.586844     -3.712459      4.650215
  C      -5.360466     -3.130431      4.351976
  C      -4.780465     -2.230225      5.259493
  C      -3.408883     -1.726720      4.989228
  O      -2.601651     -2.406586      4.345549
  N      -3.032123     -0.508276      5.567824
  C      -1.721515     -0.354327      5.803928
  C      -5.435868     -1.935826      6.460016
  C      -3.967122      6.725438     -0.289944
  C      -3.475645      7.247502      1.067833
  C      -4.486152      7.015431      2.163019
  C      -5.470185      7.969421      2.454747
  C      -6.453740      7.716331      3.415314
  C      -6.472768      6.501672      4.097586
  C      -5.479179      5.546952      3.841995
  C      -5.552279      4.215312      4.537968
  O      -6.628890      3.638110      4.662506
  N      -4.353400      3.681139      4.990726
  C      -3.274577      4.432048      5.259935
  C      -4.496465      5.811278      2.878256
  C     -10.769632     -1.275160      2.571509
  C      -9.413430     -1.992985      2.601869
  C      -8.259208     -1.037376      2.775233
  C      -7.487796     -0.618538      1.682360
  C      -6.442827      0.292186      1.854187
  C      -6.138370      0.781401      3.122356
  C      -6.884082      0.361611      4.230015
  C      -6.629026      0.812610      5.625083
  O      -7.523967      0.758962      6.475979
  N      -5.343675      1.239329      5.979290
  C      -5.180493      1.694005      7.249558
  C      -7.950287     -0.527907      4.038610
  H      -6.546729     -3.906413      9.232971
  H      -5.573847     -2.426797      9.360406
  H      -7.115448     -2.550640     10.239550
  H      -8.371509     -2.603954      8.063067
  H      -7.413761     -1.125817      8.196833
  H      -8.189465     -3.884634      6.089771
  H      -7.054246     -4.395850      3.939003
  H      -4.836645     -3.357140      3.423082
  H      -1.020637     -1.199259      5.878410
  H      -4.967233     -1.237976      7.155589
  H      -3.216937      6.899811     -1.074691
  H      -4.170505      5.645816     -0.242043
  H      -4.898860      7.228361     -0.586844
  H      -2.529812      6.747657      1.330391
  H      -3.259232      8.324629      0.991143
  H      -5.469020      8.920554      1.916406
  H      -7.212928      8.471229      3.627918
  H      -7.249576      6.278051      4.830066
  H      -3.270691      5.531559      5.283901
  H      -3.743118      5.051092      2.656040
  H     -10.815895     -0.562574      1.735012
  H     -10.930935     -0.708993      3.500386
  H     -11.595969     -1.992374      2.458865
  H      -9.276994     -2.565364      1.670887
  H      -9.404713     -2.720968      3.429266
  H      -7.710432     -1.011773      0.686885
  H      -5.853739      0.621893      0.996773
  H      -5.337748      1.501527      3.245303
  H      -6.032726      1.775447      7.937462
  H      -8.524374     -0.839585      4.912121
  N      -3.046578      1.588635      3.641209
  N      -2.966960      1.521342      2.416552
  H      -1.991606      1.555423      2.069728
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.984764747204
  N      -1.376286      0.898192      5.940040
  Mo     -3.305443      1.764858      5.409129
  N      -3.954093      2.054681      7.507878
  C      -3.593637      2.787049      8.698654
  C      -2.152784      2.500588      9.133953
  N      -1.189363      2.737071      8.078399
  C      -0.124366      1.790675      7.865211
  C      -0.064241      1.269958      6.413043
  C      -0.960666      4.092616      7.649419
  C      -1.047794      4.284262      6.118440
  N      -2.240554      3.688632      5.555000
  H       0.371560      2.022817      5.742345
  H       0.598830      0.387272      6.376563
  H       0.869951      2.212976      8.128495
  H      -0.296347      0.927647      8.524237
  H      -1.051920      5.367903      5.902723
  H      -0.158765      3.867823      5.626534
  H      -1.722455      4.736583      8.112912
  H       0.031228      4.472848      7.981094
  H      -4.280997      2.554783      9.531901
  H      -3.699426      3.868892      8.494812
  H      -2.078479      1.442091      9.420764
  H      -1.949247      3.099755     10.048414
  C      -6.607520     -2.821153      9.299105
  C      -7.339644     -2.222368      8.091485
  C      -6.661196     -2.532515      6.781030
  C      -7.225974     -3.420743      5.857732
  C      -6.585915     -3.711022      4.648129
  C      -5.359225     -3.129119      4.350999
  C      -4.779323     -2.229859      5.259524
  C      -3.407411     -1.726554      4.990234
  O      -2.599876     -2.406584      4.347141
  N      -3.031068     -0.508145      5.569042
  C      -1.720609     -0.353896      5.805631
  C      -5.435107     -1.936281      6.460050
  C      -3.968463      6.722634     -0.290884
  C      -3.476792      7.246054      1.066313
  C      -4.486860      7.014367      2.161983
  C      -5.470753      7.968456      2.453831
  C      -6.453981      7.715639      3.414810
  C      -6.472763      6.501181      4.097445
  C      -5.479258      5.546425      3.841796
  C      -5.551917      4.215090      4.538340
  O      -6.628478      3.638051      4.664135
  N      -4.352666      3.680991      4.990298
  C      -3.273931      4.432132      5.259188
  C      -4.496898      5.810418      2.877590
  C     -10.770624     -1.271719      2.571494
  C      -9.414990     -1.990565      2.603235
  C      -8.260072     -1.035814      2.776569
  C      -7.488693     -0.617152      1.683587
  C      -6.443092      0.292841      1.855399
  C      -6.137977      0.781543      3.123623
  C      -6.883679      0.361909      4.231338
  C      -6.628055      0.812413      5.626507
  O      -7.522606      0.758261      6.477764
  N      -5.342704      1.239488      5.980306
  C      -5.179646      1.695250      7.250192
  C      -7.950454     -0.526914      4.039994
  H      -6.557220     -3.917606      9.226360
  H      -5.575831     -2.444247      9.360553
  H      -7.119043     -2.562598     10.237749
  H      -8.373018     -2.600554      8.059730
  H      -7.407683     -1.128041      8.200450
  H      -8.189151     -3.883959      6.086987
  H      -7.053302     -4.393505      3.936037
  H      -4.835099     -3.355139      3.422107
  H      -1.019521     -1.198656      5.880286
  H      -4.966616     -1.239082      7.156399
  H      -3.218600      6.896643     -1.076015
  H      -4.171353      5.642965     -0.241981
  H      -4.900518      7.224905     -0.587880
  H      -2.530617      6.746894      1.328940
  H      -3.260949      8.323225      0.988688
  H      -5.469800      8.919440      1.915224
  H      -7.213097      8.470600      3.627442
  H      -7.249320      6.277763      4.830140
  H      -3.270170      5.531646      5.282903
  H      -3.743632      5.050194      2.655262
  H     -10.815660     -0.559284      1.734808
  H     -10.932335     -0.705254      3.500120
  H     -11.597307     -1.988449      2.458318
  H      -9.278451     -2.563786      1.672781
  H      -9.407385     -2.717899      3.431216
  H      -7.711822     -1.010026      0.688080
  H      -5.854001      0.622403      0.997929
  H      -5.336867      1.501121      3.246537
  H      -6.031952      1.777453      7.937911
  H      -8.524436     -0.838470      4.913616
  N      -3.045473      1.587642      3.641999
  N      -2.966072      1.519581      2.417373
  H      -1.990736      1.552896      2.070416
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658580-Ovma/orca E -6203.984765144543
  N      -1.375999      0.898155      5.941479
  Mo     -3.304984      1.764986      5.410160
  N      -3.953419      2.056065      7.508755
  C      -3.592874      2.790037      8.698531
  C      -2.152192      2.503514      9.134354
  N      -1.188590      2.738622      8.078627
  C      -0.124086      1.791543      7.866150
  C      -0.063962      1.270187      6.414247
  C      -0.959254      4.093711      7.648589
  C      -1.047045      4.284603      6.117524
  N      -2.239938      3.688692      5.554685
  H       0.371655      2.022853      5.743200
  H       0.599315      0.387644      6.378046
  H       0.870449      2.213350      8.129427
  H      -0.296710      0.928900      8.525517
  H      -1.051333      5.368151      5.901350
  H      -0.158170      3.867978      5.625474
  H      -1.720258      4.738509      8.112216
  H       0.033117      4.473457      7.979380
  H      -4.280525      2.559280      9.531955
  H      -3.698124      3.871608      8.493014
  H      -2.078310      1.445277      9.422220
  H      -1.948505      3.103570     10.048189
  C      -6.610375     -2.826747      9.297475
  C      -7.340403     -2.224773      8.090167
  C      -6.661314     -2.533788      6.779786
  C      -7.225568     -3.421545      5.855727
  C      -6.585019     -3.710926      4.646178
  C      -5.358296     -3.128666      4.349959
  C      -4.778845     -2.229920      5.259258
  C      -3.406743     -1.726511      4.990710
  O      -2.599032     -2.406487      4.347775
  N      -3.030611     -0.508261      5.569855
  C      -1.720191     -0.353874      5.806547
  C      -5.435164     -1.937095      6.459708
  C      -3.970519      6.720159     -0.291498
  C      -3.478258      7.244752      1.065042
  C      -4.487654      7.013515      2.161424
  C      -5.471099      7.967897      2.453814
  C      -6.453794      7.715418      3.415433
  C      -6.472423      6.501050      4.098231
  C      -5.479291      5.546053      3.842095
  C      -5.551686      4.215007      4.539152
  O      -6.628252      3.638254      4.666181
  N      -4.352101      3.680809      4.990280
  C      -3.273314      4.432061      5.258593
  C      -4.497503      5.809656      2.877203
  C     -10.770586     -1.269163      2.569229
  C      -9.415521     -1.988923      2.604581
  C      -8.260222     -1.034669      2.778096
  C      -7.488845     -0.616022      1.685086
  C      -6.442916      0.293551      1.856960
  C      -6.137464      0.781934      3.125243
  C      -6.883177      0.362330      4.232939
  C      -6.627327      0.812501      5.628221
  O      -7.521698      0.758012      6.479636
  N      -5.342009      1.239781      5.981832
  C      -5.179012      1.696539      7.251360
  C      -7.950276     -0.526124      4.041576
  H      -6.562221     -3.923195      9.223198
  H      -5.577992     -2.452015      9.360263
  H      -7.122144     -2.568542     10.236081
  H      -8.374328     -2.601355      8.056999
  H      -7.406858     -1.130535      8.200850
  H      -8.188799     -3.884969      6.084344
  H      -7.052100     -4.392925      3.933423
  H      -4.833774     -3.354056      3.421133
  H      -1.018897     -1.198506      5.880848
  H      -4.967124     -1.240178      7.156643
  H      -3.221143      6.893806     -1.077172
  H      -4.173065      5.640468     -0.241680
  H      -4.902892      7.221952     -0.588306
  H      -2.531742      6.746147      1.327495
  H      -3.262874      8.321948      0.986494
  H      -5.470258      8.918838      1.915132
  H      -7.212607      8.470575      3.628440
  H      -7.248598      6.277870      4.831320
  H      -3.269529      5.531583      5.281690
  H      -3.744529      5.049278      2.654433
  H     -10.813371     -0.557575      1.731706
  H     -10.933855     -0.701627      3.496927
  H     -11.597479     -1.985493      2.455075
  H      -9.277833     -2.563926      1.675391
  H      -9.409797     -2.714715      3.433914
  H      -7.712221     -1.008660      0.689540
  H      -5.853764      0.623049      0.999505
  H      -5.336064      1.501184      3.248202
  H      -6.031312      1.779609      7.938981
  H      -8.524228     -0.837639      4.915226
  N      -3.045204      1.586765      3.643019
  N      -2.966469      1.518218      2.418375
  H      -1.991226      1.549673      2.070962
