79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.779748512960
  N      -2.971111     -3.498495      2.544931
  C      -2.371185     -4.241191      1.439095
  C      -1.909243     -5.599039      1.948585
  N      -2.958741     -6.185001      2.813664
  C      -4.066987     -6.708783      1.972546
  C      -5.396033     -6.276629      2.593561
  N      -5.230756     -4.943870      3.136548
  Mo     -3.588246     -4.560643      4.110640
  N      -2.283719     -5.593451      5.230010
  C      -1.498199     -6.692086      4.693097
  C      -2.370681     -7.294971      3.595876
  H      -1.300149     -7.442492      5.467196
  H      -0.528948     -6.355233      4.302285
  H      -3.191478     -7.850679      4.065245
  H      -1.796279     -7.968558      2.949882
  H      -6.196552     -6.325672      1.851077
  H      -5.668204     -6.937290      3.432623
  H      -4.002257     -6.285852      0.968940
  H      -4.013430     -7.797128      1.888480
  H      -1.507213     -3.704178      1.033164
  H      -3.112463     -4.356186      0.637650
  H      -0.998016     -5.460181      2.537381
  H      -1.682534     -6.265627      1.109111
  C      -3.271806     -2.206898      2.278943
  C      -3.138587     -1.640008      0.990218
  C      -3.356659     -0.307219      0.708617
  C      -3.233503      0.103980     -0.703405
  O      -2.781209     -0.614251     -1.565989
  C      -3.721332      0.593210      1.753412
  C      -3.889369      2.038856      1.582512
  O      -3.631999      2.692658      0.598551
  C      -3.907283      0.063536      3.011134
  C      -3.726209     -1.304087      3.313987
  C      -4.013144     -1.728278      4.621427
  O      -4.022477     -2.948585      4.972615
  C      -6.246446     -4.031946      2.990631
  C      -6.757997     -3.418595      4.145767
  C      -7.810512     -2.515851      4.128320
  C      -8.214090     -1.933755      5.422115
  O      -8.881584     -0.943933      5.590315
  C      -8.429338     -2.204360      2.893837
  C      -9.599414     -1.321274      2.761257
  O     -10.052605     -0.972519      1.694570
  C      -7.928696     -2.799235      1.742592
  C      -6.847654     -3.676896      1.744851
  C      -6.289101     -4.037403      0.443779
  O      -5.221176     -4.577528      0.259862
  C      -2.052977     -5.247344      6.528611
  C      -0.778228     -5.304588      7.107459
  C      -0.538967     -4.924951      8.421897
  C       0.858843     -5.001958      8.891020
  O       1.802402     -5.075769      8.137359
  C      -1.617354     -4.525211      9.250244
  C      -1.455918     -4.065168     10.634164
  O      -0.418662     -3.774601     11.182493
  C      -2.900844     -4.565074      8.721107
  C      -3.146981     -4.905557      7.386447
  C      -4.474905     -5.090573      6.895390
  O      -4.738956     -5.246314      5.682732
  H      -2.873677     -2.247474      0.139514
  H      -3.596980      1.113781     -0.935799
  H      -4.281794      2.534259      2.490657
  H      -4.209472      0.716972      3.816345
  H      -4.288957     -0.984555      5.373049
  H      -6.340298     -3.707972      5.102808
  H      -7.808927     -2.489396      6.288692
  H     -10.058689     -0.994760      3.705210
  H      -8.401849     -2.538473      0.805783
  H      -6.907296     -3.707562     -0.407051
  H       0.076756     -5.617423      6.526668
  H       0.996495     -4.996856      9.980776
  H      -2.416186     -3.979728     11.175801
  H      -3.740167     -4.315166      9.352944
  H      -5.294519     -5.140829      7.620472
  N      -1.805258     -3.470676      4.522738
  N      -0.645273     -2.761559      4.790843
  H      -0.868414     -1.950136      5.350734
  H      -0.223026     -2.465508      3.921512
  H       0.001308     -3.352052      5.295747
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.807608101928
  N      -2.962788     -3.468657      2.511995
  C      -2.351553     -4.231785      1.413462
  C      -1.872086     -5.581376      1.938262
  N      -2.917899     -6.184524      2.814424
  C      -4.038866     -6.715332      1.974589
  C      -5.373629     -6.287422      2.592789
  N      -5.227580     -4.936586      3.132430
  Mo     -3.570716     -4.540938      4.116193
  N      -2.269038     -5.614604      5.265462
  C      -1.479057     -6.710911      4.717875
  C      -2.330944     -7.299968      3.607787
  H      -1.290313     -7.471750      5.487909
  H      -0.500071     -6.370183      4.340654
  H      -3.158775     -7.857635      4.065090
  H      -1.752611     -7.974239      2.959108
  H      -6.174036     -6.348399      1.845900
  H      -5.644400     -6.951261      3.433320
  H      -3.973745     -6.292717      0.969659
  H      -3.975070     -7.807961      1.894369
  H      -1.490212     -3.688776      0.998726
  H      -3.088996     -4.367421      0.609627
  H      -0.961832     -5.432822      2.529167
  H      -1.638764     -6.254650      1.100555
  C      -3.278115     -2.176601      2.244275
  C      -3.144750     -1.619455      0.946466
  C      -3.378874     -0.289084      0.652775
  C      -3.260653      0.104660     -0.777468
  O      -2.792432     -0.633153     -1.629399
  C      -3.759016      0.618636      1.697911
  C      -3.947046      2.070014      1.537068
  O      -3.691542      2.739330      0.551420
  C      -3.943156      0.095959      2.963695
  C      -3.746619     -1.269078      3.280098
  C      -4.036757     -1.678997      4.598441
  O      -4.039045     -2.900524      4.977535
  C      -6.263668     -4.020666      2.978190
  C      -6.774549     -3.403396      4.136678
  C      -7.830704     -2.497233      4.124781
  C      -8.203238     -1.918024      5.438046
  O      -8.865278     -0.917265      5.627467
  C      -8.466125     -2.186046      2.893614
  C      -9.649334     -1.301300      2.759834
  O     -10.104635     -0.963989      1.679633
  C      -7.971717     -2.788150      1.738938
  C      -6.885028     -3.666463      1.731330
  C      -6.369847     -4.016419      0.400953
  O      -5.307985     -4.568443      0.160665
  C      -2.048426     -5.279256      6.574391
  C      -0.771767     -5.360529      7.160361
  C      -0.531939     -4.985469      8.479376
  C       0.875340     -5.089604      8.951388
  O       1.819551     -5.173561      8.182859
  C      -1.615043     -4.568699      9.308098
  C      -1.467340     -4.105289     10.699166
  O      -0.424901     -3.820408     11.261749
  C      -2.899789     -4.586114      8.771341
  C      -3.144257     -4.916228      7.430744
  C      -4.473058     -5.074173      6.933934
  O      -4.736409     -5.226723      5.709093
  H      -2.870521     -2.239687      0.096728
  H      -3.640756      1.110299     -1.033218
  H      -4.351312      2.557410      2.457493
  H      -4.258761      0.760584      3.769579
  H      -4.322759     -0.924314      5.341589
  H      -6.347732     -3.687434      5.095341
  H      -7.774026     -2.484833      6.299899
  H     -10.115919     -0.969143      3.706088
  H      -8.457572     -2.531574      0.796127
  H      -7.028114     -3.675450     -0.428939
  H       0.086779     -5.692168      6.577049
  H       1.019480     -5.101416     10.047292
  H      -2.442865     -4.006446     11.232796
  H      -3.746149     -4.321545      9.406896
  H      -5.301682     -5.118772      7.657497
  N      -1.747993     -3.463816      4.525394
  N      -0.554230     -2.774552      4.802130
  H      -0.741283     -1.930378      5.369138
  H      -0.103032     -2.480975      3.920957
  H       0.106193     -3.379973      5.323241
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.821963792944
  N      -2.979436     -3.425582      2.498438
  C      -2.379049     -4.207200      1.401798
  C      -1.874086     -5.546926      1.931142
  N      -2.900430     -6.168080      2.826107
  C      -4.043200     -6.692742      1.997357
  C      -5.372510     -6.274328      2.628795
  N      -5.238898     -4.914911      3.169801
  Mo     -3.557602     -4.512760      4.150506
  N      -2.248693     -5.642124      5.314373
  C      -1.463790     -6.727977      4.732915
  C      -2.309079     -7.292349      3.613602
  H      -1.274730     -7.505997      5.487360
  H      -0.481861     -6.379416      4.361834
  H      -3.141168     -7.853407      4.060225
  H      -1.737482     -7.960349      2.949569
  H      -6.176270     -6.336338      1.882715
  H      -5.638847     -6.944567      3.466557
  H      -3.986503     -6.259153      0.994267
  H      -3.972478     -7.786143      1.909904
  H      -1.528378     -3.659887      0.966112
  H      -3.126767     -4.360418      0.607495
  H      -0.957646     -5.394207      2.513359
  H      -1.648892     -6.222985      1.090763
  C      -3.308641     -2.138474      2.236269
  C      -3.193825     -1.593254      0.928078
  C      -3.445313     -0.267289      0.627489
  C      -3.354694      0.117927     -0.815197
  O      -2.890239     -0.632785     -1.665242
  C      -3.821592      0.645245      1.673076
  C      -4.027656      2.096335      1.510747
  O      -3.792405      2.761039      0.510304
  C      -3.985134      0.133455      2.948868
  C      -3.771908     -1.228029      3.276984
  C      -4.047944     -1.619343      4.606871
  O      -4.047433     -2.834710      5.021904
  C      -6.285229     -4.004290      2.993480
  C      -6.828523     -3.365423      4.125404
  C      -7.885920     -2.457241      4.059246
  C      -8.282276     -1.851237      5.357590
  O      -8.951822     -0.842900      5.509304
  C      -8.488414     -2.169920      2.805059
  C      -9.670943     -1.282225      2.618284
  O     -10.087472     -0.971512      1.509295
  C      -7.959856     -2.800816      1.677650
  C      -6.871642     -3.680951      1.724063
  C      -6.322690     -4.063074      0.410743
  O      -5.253566     -4.630286      0.205847
  C      -2.024448     -5.325691      6.625915
  C      -0.741440     -5.441458      7.204455
  C      -0.485740     -5.074904      8.522629
  C       0.929266     -5.209695      8.987000
  O       1.864304     -5.302982      8.199690
  C      -1.556724     -4.636680      9.362984
  C      -1.392604     -4.177658     10.755512
  O      -0.331733     -3.921302     11.309687
  C      -2.846649     -4.619401      8.836038
  C      -3.108399     -4.934181      7.492486
  C      -4.443929     -5.052673      7.009441
  O      -4.726407     -5.198024      5.780863
  H      -2.925888     -2.225169      0.080292
  H      -3.748184      1.120043     -1.078998
  H      -4.426721      2.586272      2.437159
  H      -4.299562      0.807814      3.753472
  H      -4.331626     -0.851794      5.339962
  H      -6.427057     -3.626319      5.103367
  H      -7.870127     -2.402983      6.242857
  H     -10.167581     -0.922862      3.542765
  H      -8.416749     -2.567141      0.710053
  H      -6.960285     -3.734764     -0.445819
  H       0.107083     -5.793023      6.611367
  H       1.087318     -5.231039     10.083831
  H      -2.364873     -4.056703     11.298946
  H      -3.684151     -4.336020      9.483204
  H      -5.270066     -5.085626      7.739345
  N      -1.695612     -3.456147      4.541099
  N      -0.472613     -2.807230      4.825772
  H      -0.609368     -1.946251      5.397523
  H       0.000120     -2.518038      3.945824
  H       0.189991     -3.426604      5.348035
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.830514486652
  N      -2.965708     -3.389088      2.455350
  C      -2.347452     -4.184885      1.379896
  C      -1.828398     -5.509968      1.926867
  N      -2.850248     -6.146917      2.817511
  C      -3.997624     -6.675228      1.988487
  C      -5.331883     -6.269118      2.614510
  N      -5.226271     -4.901072      3.149646
  Mo     -3.538393     -4.483462      4.145203
  N      -2.241786     -5.657181      5.348944
  C      -1.443425     -6.721754      4.748641
  C      -2.262945     -7.271475      3.608245
  H      -1.257754     -7.513515      5.489967
  H      -0.458447     -6.356465      4.399354
  H      -3.102701     -7.840494      4.030125
  H      -1.682571     -7.929322      2.941312
  H      -6.132296     -6.344298      1.865753
  H      -5.594317     -6.940337      3.452234
  H      -3.938078     -6.239937      0.988195
  H      -3.913349     -7.768221      1.903334
  H      -1.499308     -3.632945      0.943360
  H      -3.083078     -4.358812      0.580028
  H      -0.920500     -5.348928      2.521130
  H      -1.589823     -6.188968      1.091829
  C      -3.305787     -2.112695      2.187272
  C      -3.183421     -1.581092      0.871479
  C      -3.449914     -0.263374      0.555908
  C      -3.357680      0.109286     -0.893722
  O      -2.876640     -0.649780     -1.727632
  C      -3.847842      0.654256      1.588456
  C      -4.071064      2.100726      1.411108
  O      -3.832135      2.754130      0.402386
  C      -4.016157      0.155769      2.869531
  C      -3.788318     -1.199409      3.216811
  C      -4.075851     -1.567704      4.550305
  O      -4.076184     -2.767109      5.009701
  C      -6.286276     -4.001433      2.980228
  C      -6.802185     -3.374429      4.129456
  C      -7.865344     -2.469477      4.095949
  C      -8.218371     -1.871165      5.411758
  O      -8.887152     -0.864591      5.584862
  C      -8.505409     -2.176261      2.864922
  C      -9.697954     -1.289944      2.720349
  O     -10.143547     -0.978420      1.622241
  C      -8.006456     -2.798773      1.719495
  C      -6.910673     -3.673280      1.727196
  C      -6.427236     -4.030996      0.380464
  O      -5.371750     -4.593000      0.100911
  C      -2.038286     -5.355823      6.659787
  C      -0.762423     -5.502153      7.256594
  C      -0.516170     -5.137098      8.574121
  C       0.893300     -5.298204      9.057535
  O       1.831935     -5.404738      8.274870
  C      -1.588198     -4.674237      9.402785
  C      -1.429569     -4.211838     10.793707
  O      -0.364193     -3.976800     11.352460
  C      -2.870547     -4.627039      8.861639
  C      -3.124311     -4.933398      7.513025
  C      -4.456319     -5.018276      7.021993
  O      -4.738875     -5.163527      5.792054
  H      -2.902116     -2.223463      0.035892
  H      -3.762541      1.102148     -1.174328
  H      -4.482337      2.597112      2.328602
  H      -4.347601      0.837683      3.661452
  H      -4.373832     -0.784122      5.261063
  H      -6.368542     -3.636818      5.095138
  H      -7.772326     -2.421536      6.281036
  H     -10.171236     -0.937500      3.659489
  H      -8.491202     -2.562649      0.765740
  H      -7.109238     -3.685746     -0.434098
  H       0.084249     -5.874188      6.673619
  H       1.041502     -5.329702     10.155165
  H      -2.402886     -4.062385     11.327920
  H      -3.707957     -4.323410      9.500515
  H      -5.290076     -5.036333      7.743717
  N      -1.666304     -3.441986      4.543328
  N      -0.429632     -2.846029      4.865451
  H      -0.531532     -1.977708      5.436003
  H       0.080009     -2.564522      4.003018
  H       0.213573     -3.480392      5.399226
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.840626737369
  N      -2.982585     -3.355159      2.439853
  C      -2.370791     -4.158691      1.371444
  C      -1.828276     -5.468194      1.924069
  N      -2.830989     -6.117090      2.824463
  C      -3.990118     -6.641449      2.007482
  C      -5.316468     -6.249475      2.648480
  N      -5.225076     -4.880935      3.181327
  Mo     -3.522448     -4.453299      4.169891
  N      -2.229277     -5.673893      5.388918
  C      -1.424701     -6.711310      4.755036
  C      -2.237804     -7.244358      3.603851
  H      -1.228552     -7.519646      5.475530
  H      -0.444060     -6.326488      4.414133
  H      -3.077352     -7.823390      4.012267
  H      -1.656776     -7.889754      2.925666
  H      -6.120806     -6.328821      1.904180
  H      -5.569790     -6.925012      3.485203
  H      -3.941539     -6.197403      1.010241
  H      -3.898140     -7.732833      1.914355
  H      -1.534192     -3.603235      0.917191
  H      -3.112016     -4.350467      0.580311
  H      -0.918398     -5.298277      2.512750
  H      -1.590864     -6.148865      1.089726
  C      -3.333796     -2.088301      2.171612
  C      -3.225331     -1.563818      0.848424
  C      -3.508672     -0.253137      0.527045
  C      -3.439090      0.111009     -0.928070
  O      -2.958352     -0.649245     -1.758484
  C      -3.908413      0.667157      1.555968
  C      -4.146247      2.109426      1.370609
  O      -3.919179      2.754801      0.354801
  C      -4.061405      0.176589      2.841179
  C      -3.816329     -1.173561      3.197857
  C      -4.095000     -1.523071      4.536183
  O      -4.092023     -2.702681      5.035261
  C      -6.286213     -3.991077      2.993698
  C      -6.819915     -3.352121      4.126916
  C      -7.880348     -2.445071      4.060053
  C      -8.250123     -1.824018      5.361152
  O      -8.917503     -0.813071      5.504505
  C      -8.497568     -2.166955      2.815137
  C      -9.685371     -1.279612      2.638372
  O     -10.106904     -0.983160      1.528072
  C      -7.980477     -2.806285      1.687300
  C      -6.886588     -3.682881      1.727970
  C      -6.379920     -4.063870      0.396290
  O      -5.326753     -4.641173      0.146016
  C      -2.024703     -5.392887      6.694383
  C      -0.751103     -5.577267      7.294015
  C      -0.494640     -5.217589      8.607568
  C       0.911981     -5.414910      9.089709
  O       1.844366     -5.534817      8.303738
  C      -1.552956     -4.725068      9.439028
  C      -1.377149     -4.261337     10.825529
  O      -0.302279     -4.054301     11.376372
  C      -2.832315     -4.641446      8.899611
  C      -3.096820     -4.936375      7.549403
  C      -4.431106     -4.982364      7.068117
  O      -4.733271     -5.125111      5.843955
  H      -2.946974     -2.212654      0.018050
  H      -3.860070      1.094824     -1.212397
  H      -4.555133      2.609749      2.285675
  H      -4.394658      0.861807      3.628402
  H      -4.394822     -0.723485      5.229162
  H      -6.401924     -3.602041      5.101877
  H      -7.817846     -2.358169      6.245824
  H     -10.175469     -0.913778      3.562428
  H      -8.446042     -2.583571      0.721772
  H      -7.044711     -3.730014     -0.435902
  H       0.083094     -5.972615      6.710242
  H       1.062010     -5.460050     10.185579
  H      -2.341815     -4.081328     11.363879
  H      -3.658960     -4.314579      9.539832
  H      -5.260643     -4.981067      7.794940
  N      -1.657238     -3.435507      4.547598
  N      -0.407921     -2.912634      4.904788
  H      -0.473256     -2.043750      5.479528
  H       0.132425     -2.638743      4.059020
  H       0.209099     -3.572591      5.441914
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.848581678046
  N      -2.983353     -3.325997      2.410665
  C      -2.371652     -4.134311      1.352397
  C      -1.812824     -5.429512      1.914533
  N      -2.803890     -6.083288      2.819112
  C      -3.969317     -6.604850      2.009907
  C      -5.289554     -6.223121      2.661417
  N      -5.213386     -4.855655      3.192410
  Mo     -3.499094     -4.421246      4.174760
  N      -2.219085     -5.683035      5.417333
  C      -1.406100     -6.693123      4.755998
  C      -2.209684     -7.211672      3.591631
  H      -1.201468     -7.517195      5.456051
  H      -0.429241     -6.290477      4.425401
  H      -3.049236     -7.800108      3.985844
  H      -1.623281     -7.846721      2.908739
  H      -6.097329     -6.310200      1.921620
  H      -5.533542     -6.901761      3.498280
  H      -3.928870     -6.156529      1.014747
  H      -3.872144     -7.694993      1.911539
  H      -1.542611     -3.577885      0.885690
  H      -3.113555     -4.341966      0.565551
  H      -0.903264     -5.250556      2.500915
  H      -1.572210     -6.113295      1.083516
  C      -3.341686     -2.067756      2.138300
  C      -3.239588     -1.548241      0.808915
  C      -3.533998     -0.243988      0.481375
  C      -3.474284      0.112942     -0.977358
  O      -2.987196     -0.643686     -1.802747
  C      -3.940539      0.680158      1.502961
  C      -4.187209      2.117935      1.303930
  O      -3.963963      2.752921      0.282819
  C      -4.087332      0.196337      2.790066
  C      -3.829449     -1.148983      3.155798
  C      -4.106768     -1.479629      4.498008
  O      -4.102255     -2.634402      5.035697
  C      -6.282215     -3.982199      3.006575
  C      -6.823086     -3.346726      4.139118
  C      -7.890211     -2.448940      4.068020
  C      -8.265181     -1.822058      5.364587
  O      -8.940486     -0.817629      5.500455
  C      -8.508059     -2.179898      2.822249
  C      -9.702286     -1.303933      2.642478
  O     -10.124355     -1.011777      1.533294
  C      -7.985267     -2.817260      1.697197
  C      -6.883374     -3.683917      1.741343
  C      -6.371810     -4.066323      0.412904
  O      -5.314560     -4.632808      0.165917
  C      -2.017123     -5.417607      6.716334
  C      -0.751659     -5.639284      7.331470
  C      -0.494253     -5.280407      8.641373
  C       0.902649     -5.516005      9.134672
  O       1.837145     -5.655086      8.358566
  C      -1.542127     -4.751807      9.465386
  C      -1.354640     -4.283139     10.846050
  O      -0.275460     -4.106626     11.396341
  C      -2.812585     -4.632317      8.916930
  C      -3.078357     -4.922568      7.565215
  C      -4.411831     -4.932133      7.085244
  O      -4.729692     -5.076864      5.868782
  H      -2.959967     -2.202372     -0.015312
  H      -3.907794      1.089373     -1.264970
  H      -4.600080      2.624810      2.211915
  H      -4.425449      0.883636      3.571510
  H      -4.409953     -0.660937      5.168674
  H      -6.402708     -3.590923      5.113486
  H      -7.829439     -2.345471      6.252338
  H     -10.195479     -0.940641      3.564959
  H      -8.450806     -2.601627      0.731429
  H      -7.033702     -3.733512     -0.420823
  H       0.073238     -6.062100      6.756210
  H       1.041601     -5.569857     10.230951
  H      -2.312242     -4.068604     11.381946
  H      -3.632223     -4.278483      9.549718
  H      -5.238450     -4.904738      7.815342
  N      -1.670531     -3.431632      4.541755
  N      -0.417138     -3.011363      4.964405
  H      -0.451422     -2.150168      5.549825
  H       0.171339     -2.746680      4.150083
  H       0.145601     -3.713352      5.508108
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.857348656919
  N      -2.983823     -3.299496      2.383679
  C      -2.375689     -4.108893      1.333701
  C      -1.801269     -5.391451      1.902588
  N      -2.779229     -6.047981      2.812064
  C      -3.949483     -6.567114      2.012185
  C      -5.262590     -6.192978      2.674990
  N      -5.199319     -4.828997      3.203649
  Mo     -3.473893     -4.391476      4.176687
  N      -2.202149     -5.688686      5.440358
  C      -1.388815     -6.676804      4.753673
  C      -2.186153     -7.177600      3.577321
  H      -1.179896     -7.515927      5.434081
  H      -0.414321     -6.263774      4.431101
  H      -3.025842     -7.772590      3.960253
  H      -1.596779     -7.804392      2.890281
  H      -6.073907     -6.287086      1.940140
  H      -5.497445     -6.873882      3.512494
  H      -3.918293     -6.117053      1.018262
  H      -3.849092     -7.655969      1.910147
  H      -1.554487     -3.552615      0.853951
  H      -3.120038     -4.329727      0.552456
  H      -0.889797     -5.205205      2.483260
  H      -1.560672     -6.077180      1.073412
  C      -3.348798     -2.050205      2.108425
  C      -3.258357     -1.531606      0.773643
  C      -3.563248     -0.233514      0.444154
  C      -3.518932      0.118534     -1.016543
  O      -3.034732     -0.631535     -1.841633
  C      -3.970133      0.693897      1.460619
  C      -4.223955      2.126523      1.247435
  O      -4.008610      2.750280      0.221970
  C      -4.105509      0.214131      2.748148
  C      -3.835943     -1.127240      3.118427
  C      -4.107959     -1.440410      4.464798
  O      -4.105493     -2.565180      5.038614
  C      -6.272040     -3.972851      3.018168
  C      -6.821748     -3.338233      4.148757
  C      -7.894786     -2.450892      4.071785
  C      -8.280909     -1.815487      5.359722
  O      -8.964121     -0.819428      5.484823
  C      -8.510973     -2.193689      2.823386
  C      -9.709983     -1.330789      2.637569
  O     -10.134270     -1.044059      1.531592
  C      -7.981602     -2.829880      1.703111
  C      -6.872247     -3.685962      1.753020
  C      -6.349197     -4.073492      0.432681
  O      -5.289155     -4.630879      0.197967
  C      -2.001229     -5.436677      6.730276
  C      -0.744044     -5.688135      7.363361
  C      -0.487655     -5.328994      8.668927
  C       0.897638     -5.596715      9.173833
  O       1.834742     -5.756999      8.412648
  C      -1.525498     -4.768167      9.484906
  C      -1.325646     -4.296485     10.859100
  O      -0.245397     -4.147230     11.408897
  C      -2.785266     -4.618572      8.926341
  C      -3.051251     -4.906870      7.573848
  C      -4.383606     -4.881957      7.095832
  O      -4.720705     -5.030235      5.891462
  H      -2.981521     -2.188607     -0.046707
  H      -3.963651      1.089306     -1.301314
  H      -4.635050      2.640884      2.149366
  H      -4.443553      0.901156      3.526532
  H      -4.410906     -0.600724      5.111392
  H      -6.400130     -3.575325      5.122629
  H      -7.844466     -2.325258      6.252497
  H     -10.206142     -0.969976      3.558036
  H      -8.445977     -2.622302      0.737379
  H      -7.006007     -3.749275     -0.406376
  H       0.072699     -6.134480      6.798207
  H       1.023048     -5.653596     10.270641
  H      -2.274816     -4.050858     11.392765
  H      -3.598242     -4.240419      9.549798
  H      -5.203857     -4.829265      7.832083
  N      -1.707865     -3.435365      4.530684
  N      -0.469096     -3.144043      5.038064
  H      -0.478528     -2.297373      5.637785
  H       0.176309     -2.887895      4.269317
  H       0.017965     -3.896544      5.584293
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.864206951916
  N      -2.982762     -3.279847      2.356428
  C      -2.374900     -4.087948      1.313212
  C      -1.785500     -5.358339      1.889025
  N      -2.753616     -6.016571      2.801548
  C      -3.926746     -6.534619      2.008233
  C      -5.234843     -6.167393      2.679603
  N      -5.184338     -4.806512      3.207174
  Mo     -3.447337     -4.367856      4.172093
  N      -2.182762     -5.691289      5.456462
  C      -1.363767     -6.655513      4.746706
  C      -2.157650     -7.145272      3.561091
  H      -1.144619     -7.506599      5.408717
  H      -0.393822     -6.229363      4.428395
  H      -2.994871     -7.748507      3.935770
  H      -1.563299     -7.763848      2.871649
  H      -6.048840     -6.269986      1.948996
  H      -5.460488     -6.850673      3.517843
  H      -3.903038     -6.083175      1.015568
  H      -3.823351     -7.622282      1.902373
  H      -1.560988     -3.530978      0.822378
  H      -3.120089     -4.322009      0.536281
  H      -0.873395     -5.162700      2.465530
  H      -1.541517     -6.046041      1.062768
  C      -3.354546     -2.037646      2.077482
  C      -3.271778     -1.519622      0.738179
  C      -3.585384     -0.226919      0.405504
  C      -3.550317      0.119446     -1.057268
  O      -3.062936     -0.623075     -1.881133
  C      -3.996440      0.703995      1.415808
  C      -4.255844      2.132142      1.189132
  O      -4.044372      2.747448      0.161140
  C      -4.125149      0.227396      2.703317
  C      -3.845230     -1.109966      3.078523
  C      -4.115641     -1.407338      4.429295
  O      -4.112853     -2.504529      5.035419
  C      -6.261061     -3.965754      3.024678
  C      -6.812958     -3.332334      4.157780
  C      -7.890140     -2.453170      4.084901
  C      -8.277393     -1.812364      5.368543
  O      -8.966226     -0.823375      5.492256
  C      -8.512395     -2.202987      2.837789
  C      -9.715667     -1.350563      2.655207
  O     -10.148992     -1.063635      1.555458
  C      -7.984343     -2.836176      1.717425
  C      -6.869088     -3.684286      1.762991
  C      -6.346046     -4.072210      0.444903
  O      -5.283703     -4.618157      0.209842
  C      -1.983088     -5.449212      6.740418
  C      -0.735740     -5.726866      7.393301
  C      -0.482958     -5.366214      8.695854
  C       0.889707     -5.664378      9.215044
  O       1.832059     -5.842158      8.470752
  C      -1.512929     -4.775220      9.501176
  C      -1.305459     -4.298561     10.869976
  O      -0.226954     -4.171869     11.423246
  C      -2.761344     -4.600918      8.929590
  C      -3.023993     -4.889876      7.576445
  C      -4.355290     -4.839841      7.097046
  O      -4.709105     -4.991813      5.903797
  H      -2.994820     -2.179287     -0.078179
  H      -4.005434      1.084901     -1.340472
  H      -4.669461      2.652265      2.084773
  H      -4.465489      0.913789      3.478601
  H      -4.419943     -0.547420      5.050994
  H      -6.385041     -3.565588      5.128635
  H      -7.834896     -2.313325      6.261715
  H     -10.207720     -0.993072      3.578351
  H      -8.453616     -2.632735      0.754982
  H      -7.002176     -3.745925     -0.392563
  H       0.074103     -6.196576      6.839511
  H       0.998227     -5.725464     10.312815
  H      -2.248551     -4.025988     11.398498
  H      -3.570416     -4.201587      9.541794
  H      -5.168846     -4.763247      7.839461
  N      -1.751177     -3.444396      4.517485
  N      -0.544422     -3.281217      5.122876
  H      -0.543077     -2.454229      5.744027
  H       0.166627     -3.034387      4.414767
  H      -0.151122     -4.084424      5.668143
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.869543168405
  N      -2.983107     -3.257590      2.329547
  C      -2.367120     -4.068281      1.292530
  C      -1.760673     -5.323727      1.879042
  N      -2.722778     -5.985404      2.795869
  C      -3.901366     -6.505225      2.007935
  C      -5.206497     -6.149309      2.686916
  N      -5.170693     -4.786156      3.213799
  Mo     -3.418151     -4.339423      4.172964
  N      -2.173328     -5.694737      5.477957
  C      -1.332797     -6.625280      4.746261
  C      -2.118795     -7.112744      3.551264
  H      -1.094536     -7.486886      5.388366
  H      -0.370442     -6.174680      4.436189
  H      -2.951138     -7.729345      3.915184
  H      -1.514267     -7.720317      2.860453
  H      -6.023737     -6.264195      1.961148
  H      -5.420316     -6.835519      3.526235
  H      -3.884625     -6.050481      1.016890
  H      -3.791723     -7.592072      1.897051
  H      -1.561239     -3.507587      0.791714
  H      -3.109705     -4.320224      0.518614
  H      -0.851364     -5.113049      2.455317
  H      -1.506813     -6.016252      1.059315
  C      -3.364627     -2.020819      2.043221
  C      -3.280978     -1.514277      0.697827
  C      -3.605376     -0.228012      0.351095
  C      -3.569916      0.103061     -1.117582
  O      -3.066357     -0.642664     -1.931709
  C      -4.032335      0.709196      1.350012
  C      -4.301388      2.133701      1.110068
  O      -4.084961      2.743482      0.077605
  C      -4.163493      0.242716      2.641673
  C      -3.870496     -1.087792      3.031855
  C      -4.144952     -1.368425      4.386742
  O      -4.131753     -2.450942      5.022423
  C      -6.257625     -3.956197      3.032532
  C      -6.807200     -3.323715      4.168302
  C      -7.888546     -2.448959      4.101521
  C      -8.263980     -1.804983      5.387741
  O      -8.955562     -0.816288      5.515884
  C      -8.521694     -2.202705      2.858437
  C      -9.731074     -1.355861      2.682983
  O     -10.173299     -1.072012      1.583994
  C      -7.998198     -2.835823      1.735523
  C      -6.877806     -3.678817      1.773937
  C      -6.368589     -4.063507      0.448839
  O      -5.308673     -4.611564      0.197335
  C      -1.976975     -5.469125      6.765488
  C      -0.743859     -5.790588      7.430713
  C      -0.490356     -5.437784      8.735225
  C       0.868087     -5.784795      9.267593
  O       1.813969     -5.981745      8.529905
  C      -1.507281     -4.811667      9.532705
  C      -1.293184     -4.334996     10.901028
  O      -0.212399     -4.239349     11.459514
  C      -2.745033     -4.598731      8.950413
  C      -3.005660     -4.878826      7.594529
  C      -4.334279     -4.798938      7.110477
  O      -4.696701     -4.948794      5.917503
  H      -2.995919     -2.182072     -0.109932
  H      -4.042087      1.057019     -1.413446
  H      -4.726034      2.657876      1.999113
  H      -4.515146      0.933703      3.408878
  H      -4.459417     -0.495799      4.987364
  H      -6.370922     -3.553508      5.136939
  H      -7.807958     -2.300962      6.277900
  H     -10.220348     -1.001285      3.609344
  H      -8.475056     -2.636238      0.775155
  H      -7.036802     -3.736911     -0.379936
  H       0.053629     -6.289958      6.882962
  H       0.960546     -5.866888     10.365915
  H      -2.230344     -4.028964     11.423094
  H      -3.547787     -4.175599      9.556398
  H      -5.145140     -4.697456      7.854043
  N      -1.745297     -3.426010      4.511342
  N      -0.555972     -3.327038      5.180568
  H      -0.553270     -2.512671      5.820882
  H       0.200591     -3.092859      4.514801
  H      -0.222892     -4.155195      5.730581
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.874519068864
  N      -2.982414     -3.258406      2.329234
  C      -2.363296     -4.050279      1.277999
  C      -1.745302     -5.300853      1.864477
  N      -2.709968     -5.955461      2.786037
  C      -3.883181     -6.484458      1.999612
  C      -5.190655     -6.136133      2.682839
  N      -5.155597     -4.774450      3.208958
  Mo     -3.388992     -4.324947      4.160894
  N      -2.158008     -5.671290      5.463595
  C      -1.303988     -6.587552      4.726109
  C      -2.094802     -7.080518      3.536311
  H      -1.046622     -7.454856      5.353705
  H      -0.348957     -6.126732      4.409457
  H      -2.917398     -7.706841      3.905055
  H      -1.478272     -7.685190      2.853470
  H      -6.009553     -6.266343      1.961301
  H      -5.392926     -6.822734      3.526005
  H      -3.873841     -6.032750      1.007642
  H      -3.771313     -7.571147      1.886448
  H      -1.565968     -3.483217      0.771211
  H      -3.109168     -4.305530      0.508811
  H      -0.835274     -5.072544      2.432954
  H      -1.482240     -5.996522      1.050963
  C      -3.370798     -2.015900      2.031940
  C      -3.291682     -1.517074      0.684921
  C      -3.618508     -0.232965      0.324444
  C      -3.582229      0.079417     -1.146046
  O      -3.071173     -0.666492     -1.959150
  C      -4.049589      0.715105      1.312274
  C      -4.318468      2.136697      1.055110
  O      -4.101683      2.742438      0.019136
  C      -4.179870      0.256399      2.607551
  C      -3.881829     -1.068953      3.008322
  C      -4.152540     -1.341160      4.372882
  O      -4.124653     -2.425625      5.010952
  C      -6.249475     -3.954399      3.025735
  C      -6.797252     -3.315510      4.164413
  C      -7.879936     -2.446218      4.113087
  C      -8.245354     -1.798792      5.398105
  O      -8.940575     -0.812308      5.539126
  C      -8.528407     -2.204208      2.872465
  C      -9.740406     -1.364392      2.706879
  O     -10.204247     -1.076697      1.615141
  C      -8.014695     -2.837774      1.746051
  C      -6.892181     -3.677161      1.771163
  C      -6.394107     -4.065068      0.444348
  O      -5.335226     -4.617314      0.185577
  C      -1.950879     -5.456723      6.768359
  C      -0.730415     -5.802169      7.443566
  C      -0.482049     -5.458879      8.756632
  C       0.860409     -5.839854      9.303590
  O       1.818936     -6.047237      8.583982
  C      -1.492298     -4.815853      9.544678
  C      -1.276433     -4.345667     10.917705
  O      -0.199977     -4.270212     11.486719
  C      -2.721822     -4.581235      8.948432
  C      -2.973421     -4.856315      7.591916
  C      -4.304026     -4.760802      7.094355
  O      -4.667279     -4.910594      5.902514
  H      -3.006032     -2.188985     -0.120404
  H      -4.062979      1.029073     -1.447017
  H      -4.747342      2.667339      1.940031
  H      -4.533108      0.950171      3.372410
  H      -4.471842     -0.459177      4.958660
  H      -6.350473     -3.541060      5.129905
  H      -7.774061     -2.292563      6.283632
  H     -10.218196     -1.012356      3.641789
  H      -8.505289     -2.639758      0.791241
  H      -7.070419     -3.739180     -0.379519
  H       0.063253     -6.317794      6.902005
  H       0.926921     -5.937478     10.403929
  H      -2.213109     -4.024144     11.433311
  H      -3.527097     -4.146836      9.544240
  H      -5.106990     -4.638587      7.844873
  N      -1.774956     -3.425114      4.485792
  N      -0.617826     -3.432602      5.277017
  H      -0.661099     -2.648344      5.949632
  H       0.203576     -3.206174      4.693313
  H      -0.424448     -4.310022      5.803067
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.879419396829
  N      -2.985269     -3.240715      2.323174
  C      -2.354986     -4.034601      1.267889
  C      -1.724211     -5.275827      1.863090
  N      -2.689136     -5.929409      2.794610
  C      -3.865894     -6.469945      2.013668
  C      -5.174033     -6.132458      2.702462
  N      -5.143748     -4.760971      3.219716
  Mo     -3.362559     -4.290553      4.169007
  N      -2.168555     -5.658087      5.474424
  C      -1.287324     -6.553700      4.737295
  C      -2.066303     -7.054355      3.545674
  H      -1.015517     -7.424623      5.354828
  H      -0.337190     -6.071443      4.432485
  H      -2.884893     -7.689566      3.909013
  H      -1.439107     -7.654106      2.866493
  H      -5.997089     -6.278691      1.987791
  H      -5.363207     -6.816307      3.551532
  H      -3.863942     -6.019731      1.020431
  H      -3.745531     -7.557027      1.901503
  H      -1.565408     -3.460713      0.755522
  H      -3.099322     -4.302370      0.501827
  H      -0.817578     -5.030557      2.430639
  H      -1.451622     -5.980351      1.059513
  C      -3.381311     -1.997936      2.014058
  C      -3.294157     -1.520715      0.662674
  C      -3.627214     -0.241590      0.279317
  C      -3.580908      0.048285     -1.196817
  O      -3.044798     -0.709713     -1.994268
  C      -4.075622      0.715951      1.253421
  C      -4.352573      2.135708      0.985773
  O      -4.126452      2.737830     -0.057429
  C      -4.215331      0.274520      2.556733
  C      -3.908998     -1.042876      2.979073
  C      -4.182911     -1.302739      4.346949
  O      -4.131095     -2.398334      4.989689
  C      -6.252740     -3.946015      3.029665
  C      -6.796195     -3.303640      4.166342
  C      -7.887011     -2.440072      4.119090
  C      -8.234855     -1.789879      5.409578
  O      -8.936526     -0.801652      5.555704
  C      -8.550641     -2.208228      2.883818
  C      -9.774078     -1.375758      2.725167
  O     -10.245741     -1.100015      1.627706
  C      -8.040369     -2.847485      1.755509
  C      -6.911110     -3.679458      1.776003
  C      -6.434323     -4.067109      0.437792
  O      -5.374430     -4.621085      0.157140
  C      -1.962360     -5.467168      6.794483
  C      -0.759118     -5.866237      7.460999
  C      -0.503990     -5.548491      8.784313
  C       0.822152     -5.991569      9.333250
  O       1.779345     -6.216425      8.605158
  C      -1.494663     -4.877793      9.575048
  C      -1.272053     -4.423132     10.956360
  O      -0.189745     -4.387450     11.529000
  C      -2.717076     -4.592753      8.979099
  C      -2.970233     -4.844974      7.618473
  C      -4.295366     -4.713343      7.113721
  O      -4.647172     -4.853446      5.907662
  H      -2.998114     -2.202521     -0.133976
  H      -4.074106      0.986064     -1.521046
  H      -4.794887      2.669708      1.865885
  H      -4.581220      0.978554      3.311517
  H      -4.515711     -0.425578      4.930185
  H      -6.339749     -3.519907      5.132005
  H      -7.745624     -2.279015      6.291548
  H     -10.251162     -1.021774      3.661720
  H      -8.541689     -2.659052      0.800607
  H      -7.128076     -3.745258     -0.376161
  H       0.018385     -6.406312      6.914233
  H       0.877936     -6.123306     10.432123
  H      -2.202440     -4.072830     11.470433
  H      -3.512472     -4.138158      9.579569
  H      -5.100663     -4.571151      7.858473
  N      -1.715595     -3.360493      4.474810
  N      -0.534428     -3.350516      5.282794
  H      -0.593625     -2.565213      5.959002
  H       0.292597     -3.131699      4.698615
  H      -0.350647     -4.226486      5.822695
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.882769664273
  N      -2.986832     -3.223824      2.319797
  C      -2.347040     -4.016312      1.265491
  C      -1.714852     -5.255780      1.863186
  N      -2.679139     -5.903950      2.801347
  C      -3.860123     -6.446712      2.028222
  C      -5.161657     -6.112644      2.729393
  N      -5.128126     -4.738889      3.240225
  Mo     -3.329943     -4.258216      4.177093
  N      -2.157099     -5.635887      5.480724
  C      -1.265627     -6.516545      4.737207
  C      -2.047305     -7.027142      3.550071
  H      -0.973904     -7.386051      5.347304
  H      -0.325999     -6.017051      4.427281
  H      -2.859785     -7.667163      3.918408
  H      -1.418903     -7.623192      2.868608
  H      -5.992410     -6.267083      2.025480
  H      -5.336779     -6.793461      3.583868
  H      -3.867732     -5.993982      1.035843
  H      -3.737638     -7.533245      1.912201
  H      -1.560449     -3.437629      0.754967
  H      -3.089712     -4.288817      0.499468
  H      -0.810564     -5.003347      2.431081
  H      -1.439153     -5.966587      1.066425
  C      -3.392267     -1.987238      2.002549
  C      -3.309475     -1.522045      0.647582
  C      -3.655407     -0.250346      0.252130
  C      -3.610932      0.026469     -1.225420
  O      -3.061217     -0.731749     -2.011956
  C      -4.117587      0.709504      1.216277
  C      -4.407560      2.123872      0.937463
  O      -4.178494      2.718516     -0.108942
  C      -4.259020      0.277568      2.522318
  C      -3.938321     -1.032134      2.956745
  C      -4.215179     -1.283031      4.323004
  O      -4.141441     -2.371839      4.970813
  C      -6.238374     -3.929036      3.042277
  C      -6.780785     -3.271758      4.169237
  C      -7.876571     -2.413888      4.110919
  C      -8.223173     -1.747593      5.393229
  O      -8.928845     -0.760894      5.525388
  C      -8.543040     -2.202965      2.874361
  C      -9.771346     -1.379280      2.706854
  O     -10.244397     -1.124754      1.605635
  C      -8.030627     -2.856569      1.754720
  C      -6.897886     -3.683149      1.786462
  C      -6.419402     -4.086698      0.453326
  O      -5.362908     -4.650651      0.182577
  C      -1.950184     -5.461552      6.801018
  C      -0.760885     -5.899494      7.463610
  C      -0.507349     -5.611402      8.793884
  C       0.796396     -6.111128      9.346985
  O       1.753346     -6.345594      8.622654
  C      -1.481866     -4.923545      9.588287
  C      -1.252345     -4.492778     10.975881
  O      -0.169291     -4.492572     11.547640
  C      -2.694633     -4.598555      8.994070
  C      -2.948468     -4.829521      7.629854
  C      -4.267961     -4.667464      7.125338
  O      -4.615637     -4.796710      5.917763
  H      -3.006100     -2.205191     -0.144510
  H      -4.130404      0.944747     -1.563234
  H      -4.860783      2.660560      1.809951
  H      -4.637092      0.983233      3.269765
  H      -4.568749     -0.411434      4.899967
  H      -6.322293     -3.472312      5.137163
  H      -7.726244     -2.218442      6.280482
  H     -10.252881     -1.018230      3.637984
  H      -8.533275     -2.683859      0.797547
  H      -7.116030     -3.785941     -0.365777
  H       0.004260     -6.454688      6.916458
  H       0.831833     -6.284678     10.440567
  H      -2.173940     -4.125256     11.493181
  H      -3.480670     -4.132747      9.598368
  H      -5.071312     -4.504521      7.866997
  N      -1.691533     -3.310813      4.467843
  N      -0.534744     -3.352726      5.321253
  H      -0.610259     -2.581236      6.008885
  H       0.314554     -3.148235      4.768022
  H      -0.403820     -4.240556      5.858738
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.885839005972
  N      -2.989549     -3.215692      2.323589
  C      -2.344766     -4.009777      1.269534
  C      -1.720025     -5.252667      1.867628
  N      -2.685226     -5.888566      2.813801
  C      -3.866823     -6.435655      2.050382
  C      -5.162022     -6.097437      2.763125
  N      -5.119466     -4.719836      3.261107
  Mo     -3.301453     -4.225644      4.183390
  N      -2.154527     -5.598839      5.471718
  C      -1.262717     -6.485900      4.733934
  C      -2.047730     -7.010234      3.560584
  H      -0.957774     -7.347470      5.346820
  H      -0.332604     -5.978628      4.411719
  H      -2.856555     -7.647246      3.941404
  H      -1.424428     -7.608090      2.876764
  H      -6.002141     -6.260725      2.073339
  H      -5.321546     -6.769276      3.627497
  H      -3.883873     -5.983808      1.057777
  H      -3.742804     -7.521964      1.935632
  H      -1.557819     -3.428608      0.764959
  H      -3.089368     -4.280122      0.504435
  H      -0.817142     -4.996751      2.435779
  H      -1.446842     -5.971828      1.078693
  C      -3.393695     -1.982645      1.995215
  C      -3.308379     -1.525901      0.638708
  C      -3.651430     -0.255864      0.235534
  C      -3.600184      0.017637     -1.240122
  O      -3.019049     -0.724306     -2.015259
  C      -4.118094      0.706347      1.192303
  C      -4.403360      2.119168      0.905174
  O      -4.162465      2.702904     -0.142445
  C      -4.267533      0.282027      2.498736
  C      -3.945493     -1.024467      2.941105
  C      -4.222131     -1.270891      4.302280
  O      -4.128549     -2.360166      4.937945
  C      -6.232100     -3.918074      3.056892
  C      -6.784809     -3.263688      4.178131
  C      -7.894978     -2.423318      4.112483
  C      -8.255059     -1.759023      5.391596
  O      -8.980079     -0.787980      5.515637
  C      -8.560349     -2.228334      2.875105
  C      -9.801165     -1.425096      2.702326
  O     -10.267050     -1.178391      1.598860
  C      -8.034542     -2.879495      1.760236
  C      -6.890525     -3.689134      1.799451
  C      -6.402246     -4.087737      0.468520
  O      -5.332721     -4.622596      0.202698
  C      -1.945210     -5.438561      6.793273
  C      -0.767609     -5.907909      7.448321
  C      -0.515666     -5.650134      8.784713
  C       0.766514     -6.198948      9.337872
  O       1.725339     -6.428818      8.618495
  C      -1.473229     -4.952583      9.585694
  C      -1.232224     -4.550310     10.979171
  O      -0.147295     -4.588901     11.542547
  C      -2.677506     -4.589887      8.998921
  C      -2.934026     -4.798607      7.631296
  C      -4.245743     -4.602838      7.129262
  O      -4.577658     -4.720295      5.919708
  H      -3.001934     -2.206451     -0.152808
  H      -4.116647      0.933949     -1.585494
  H      -4.864770      2.662214      1.767886
  H      -4.649178      0.990460      3.240525
  H      -4.593418     -0.413514      4.886279
  H      -6.329379     -3.455283      5.147962
  H      -7.755473     -2.217675      6.282411
  H     -10.289334     -1.063082      3.628547
  H      -8.536187     -2.718146      0.801546
  H      -7.092781     -3.789007     -0.355109
  H      -0.009703     -6.469313      6.902263
  H       0.787132     -6.403562     10.425906
  H      -2.142203     -4.172404     11.507022
  H      -3.451558     -4.115025      9.609822
  H      -5.050799     -4.419565      7.862486
  N      -1.662410     -3.244818      4.443159
  N      -0.524766     -3.331814      5.330166
  H      -0.613294     -2.572146      6.024284
  H       0.333766     -3.143270      4.792489
  H      -0.432951     -4.225805      5.864537
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.887232445483
  N      -2.985949     -3.206185      2.329022
  C      -2.332839     -4.000280      1.278628
  C      -1.718385     -5.247951      1.874590
  N      -2.688562     -5.877878      2.819714
  C      -3.869503     -6.420676      2.057783
  C      -5.157675     -6.083137      2.781154
  N      -5.109329     -4.705932      3.274012
  Mo     -3.275658     -4.201424      4.190481
  N      -2.149967     -5.573367      5.463254
  C      -1.260925     -6.467720      4.728175
  C      -2.050365     -7.000159      3.562946
  H      -0.948280     -7.323348      5.343715
  H      -0.337663     -5.955604      4.397292
  H      -2.859105     -7.633670      3.949804
  H      -1.432391     -7.598959      2.876067
  H      -6.006034     -6.248229      2.101906
  H      -5.304368     -6.752565      3.649823
  H      -3.892444     -5.961134      1.069001
  H      -3.744734     -7.505862      1.936104
  H      -1.541418     -3.416428      0.785624
  H      -3.074874     -4.264272      0.509467
  H      -0.817106     -4.995456      2.447002
  H      -1.447694     -5.969407      1.087736
  C      -3.390918     -1.976207      1.990745
  C      -3.302074     -1.523799      0.632897
  C      -3.648301     -0.256239      0.224669
  C      -3.588637      0.015610     -1.250327
  O      -3.024561     -0.740780     -2.022108
  C      -4.126395      0.705253      1.175571
  C      -4.412579      2.116478      0.880925
  O      -4.155101      2.695824     -0.164005
  C      -4.284268      0.284111      2.481275
  C      -3.955646     -1.019681      2.928758
  C      -4.238683     -1.272145      4.284227
  O      -4.127525     -2.365384      4.909057
  C      -6.221525     -3.907618      3.065816
  C      -6.772795     -3.245774      4.183142
  C      -7.890534     -2.414934      4.113333
  C      -8.251422     -1.742595      5.388034
  O      -8.978921     -0.773636      5.504164
  C      -8.561198     -2.235847      2.877488
  C      -9.808294     -1.442877      2.701944
  O     -10.285982     -1.222274      1.599112
  C      -8.034343     -2.892380      1.766625
  C      -6.884406     -3.693472      1.808932
  C      -6.399352     -4.097232      0.478543
  O      -5.339133     -4.647221      0.212763
  C      -1.943637     -5.428858      6.790311
  C      -0.772731     -5.914412      7.446350
  C      -0.526544     -5.678127      8.787547
  C       0.745544     -6.249481      9.341556
  O       1.704115     -6.481283      8.625014
  C      -1.478961     -4.984005      9.593007
  C      -1.232766     -4.603230     10.991607
  O      -0.145275     -4.656274     11.546764
  C      -2.676370     -4.600454      9.006950
  C      -2.928447     -4.788600      7.634842
  C      -4.233805     -4.568238      7.129768
  O      -4.549452     -4.666794      5.916950
  H      -2.987784     -2.201192     -0.157565
  H      -4.158127      0.894065     -1.609356
  H      -4.885085      2.662305      1.734728
  H      -4.675825      0.991149      3.217832
  H      -4.633976     -0.430791      4.875706
  H      -6.312372     -3.424247      5.152616
  H      -7.738761     -2.182877      6.279900
  H     -10.304693     -1.089741      3.626718
  H      -8.539753     -2.742384      0.808913
  H      -7.106145     -3.830734     -0.341813
  H      -0.009928     -6.468407      6.902247
  H       0.745289     -6.503359     10.419146
  H      -2.135386     -4.220408     11.526518
  H      -3.445920     -4.123827      9.620399
  H      -5.044961     -4.376240      7.853364
  N      -1.633341     -3.195883      4.426935
  N      -0.506428     -3.307102      5.332850
  H      -0.592643     -2.552041      6.030239
  H       0.355613     -3.130822      4.799993
  H      -0.426971     -4.201087      5.862957
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.888424432987
  N      -2.986546     -3.199133      2.323096
  C      -2.325714     -3.997883      1.280590
  C      -1.717947     -5.246975      1.878347
  N      -2.691306     -5.872919      2.823784
  C      -3.875336     -6.407364      2.063809
  C      -5.153797     -6.070685      2.798436
  N      -5.103190     -4.693631      3.286696
  Mo     -3.252845     -4.181022      4.197220
  N      -2.141050     -5.558624      5.463461
  C      -1.254558     -6.454546      4.725627
  C      -2.052804     -6.994309      3.566546
  H      -0.933037     -7.305148      5.342937
  H      -0.337823     -5.937171      4.385803
  H      -2.861805     -7.624842      3.958223
  H      -1.440214     -7.595221      2.877029
  H      -6.010717     -6.237332      2.129812
  H      -5.287913     -6.739169      3.670349
  H      -3.903661     -5.938426      1.079836
  H      -3.751719     -7.491632      1.933260
  H      -1.529498     -3.413918      0.795144
  H      -3.063445     -4.259211      0.506847
  H      -0.816209     -4.998725      2.452183
  H      -1.451033     -5.970283      1.091830
  C      -3.394002     -1.973478      1.974972
  C      -3.298894     -1.527229      0.614734
  C      -3.651992     -0.264557      0.199397
  C      -3.588413     -0.001600     -1.278096
  O      -2.951340     -0.715968     -2.033667
  C      -4.145446      0.698001      1.142296
  C      -4.434508      2.106718      0.835695
  O      -4.162059      2.680526     -0.208837
  C      -4.313049      0.281662      2.448201
  C      -3.975071     -1.018191      2.903388
  C      -4.268111     -1.276078      4.255201
  O      -4.143285     -2.370264      4.882228
  C      -6.214548     -3.895890      3.075958
  C      -6.767786     -3.234065      4.193949
  C      -7.892324     -2.412601      4.124234
  C      -8.255721     -1.740466      5.398843
  O      -8.997212     -0.781711      5.516103
  C      -8.567439     -2.240646      2.889626
  C      -9.822179     -1.458698      2.715144
  O     -10.295014     -1.227104      1.611892
  C      -8.036693     -2.892386      1.778211
  C      -6.880074     -3.685185      1.818901
  C      -6.395536     -4.078805      0.485056
  O      -5.323801     -4.601205      0.207577
  C      -1.938300     -5.428140      6.795033
  C      -0.771562     -5.926180      7.454450
  C      -0.529897     -5.706277      8.798911
  C       0.736545     -6.293997      9.353385
  O       1.711947     -6.487127      8.648277
  C      -1.480536     -5.016242      9.608607
  C      -1.229436     -4.649910     11.010629
  O      -0.139900     -4.716259     11.560847
  C      -2.672300     -4.618821      9.020467
  C      -2.918931     -4.788971      7.644456
  C      -4.220541     -4.548976      7.135996
  O      -4.529641     -4.626228      5.920460
  H      -2.973872     -2.205782     -0.170835
  H      -4.141455      0.884930     -1.643491
  H      -4.927234      2.654565      1.676615
  H      -4.718171      0.988042      3.177772
  H      -4.689610     -0.445764      4.845508
  H      -6.304107     -3.407112      5.162990
  H      -7.741989     -2.178653      6.291345
  H     -10.312628     -1.097901      3.640398
  H      -8.543723     -2.745661      0.820899
  H      -7.101893     -3.798563     -0.331517
  H      -0.003193     -6.472772      6.909895
  H       0.727296     -6.566245     10.426637
  H      -2.128484     -4.272387     11.554857
  H      -3.440565     -4.141652      9.634893
  H      -5.036157     -4.353333      7.854024
  N      -1.611007     -3.166449      4.415854
  N      -0.496219     -3.297852      5.338411
  H      -0.571285     -2.543445      6.038956
  H       0.374777     -3.134390      4.814587
  H      -0.424652     -4.190896      5.866684
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.889224819167
  N      -2.990278     -3.193275      2.308928
  C      -2.317725     -3.999428      1.280418
  C      -1.723426     -5.251098      1.886957
  N      -2.703675     -5.869674      2.830899
  C      -3.890017     -6.392182      2.069579
  C      -5.160781     -6.057266      2.815727
  N      -5.111614     -4.679135      3.299866
  Mo     -3.245840     -4.158716      4.201326
  N      -2.135000     -5.540302      5.466067
  C      -1.261054     -6.448263      4.726747
  C      -2.074006     -6.991368      3.579864
  H      -0.937177     -7.293102      5.350859
  H      -0.346474     -5.938009      4.370792
  H      -2.887123     -7.610072      3.981873
  H      -1.471679     -7.604295      2.891495
  H      -6.025227     -6.228211      2.157533
  H      -5.282631     -6.724748      3.690640
  H      -3.921258     -5.911501      1.091536
  H      -3.769011     -7.475662      1.927636
  H      -1.509365     -3.421067      0.807309
  H      -3.044137     -4.255753      0.494356
  H      -0.820256     -5.011459      2.461730
  H      -1.461326     -5.976950      1.100580
  C      -3.384649     -1.966547      1.953087
  C      -3.267582     -1.519613      0.593412
  C      -3.604539     -0.252966      0.177737
  C      -3.517615      0.014997     -1.298880
  O      -2.867284     -0.695044     -2.048068
  C      -4.105308      0.712104      1.115732
  C      -4.373178      2.123598      0.802818
  O      -4.072133      2.693072     -0.236766
  C      -4.292775      0.296780      2.418724
  C      -3.966403     -1.005634      2.875948
  C      -4.273873     -1.265805      4.223822
  O      -4.156929     -2.360993      4.856705
  C      -6.226773     -3.887161      3.089954
  C      -6.798388     -3.243196      4.211547
  C      -7.936714     -2.442390      4.143221
  C      -8.319271     -1.788458      5.421676
  O      -9.081611     -0.846201      5.545788
  C      -8.610108     -2.271930      2.906365
  C      -9.878271     -1.512389      2.732173
  O     -10.353747     -1.280720      1.629227
  C      -8.065036     -2.907115      1.792960
  C      -6.895460     -3.682109      1.832467
  C      -6.405295     -4.063453      0.497532
  O      -5.316185     -4.546915      0.213010
  C      -1.932133     -5.419051      6.797795
  C      -0.764814     -5.923309      7.454549
  C      -0.521961     -5.715359      8.800050
  C       0.747613     -6.305933      9.347383
  O       1.731110     -6.469356      8.645521
  C      -1.473089     -5.033934      9.618034
  C      -1.215473     -4.679159     11.021703
  O      -0.122531     -4.750865     11.565509
  C      -2.663770     -4.631001      9.031489
  C      -2.908897     -4.786420      7.653749
  C      -4.210431     -4.534585      7.146651
  O      -4.523656     -4.587689      5.930599
  H      -2.934339     -2.200745     -0.186934
  H      -4.102283      0.876544     -1.675715
  H      -4.882027      2.676717      1.630909
  H      -4.701376      1.005740      3.144333
  H      -4.710423     -0.438494      4.807206
  H      -6.338437     -3.418374      5.181667
  H      -7.800243     -2.224829      6.312537
  H     -10.378849     -1.169707      3.659283
  H      -8.572291     -2.764384      0.834827
  H      -7.105245     -3.762167     -0.317507
  H       0.006600     -6.461019      6.903036
  H       0.728030     -6.620139     10.409299
  H      -2.112357     -4.311825     11.576870
  H      -3.433006     -4.158372      9.649029
  H      -5.026522     -4.345865      7.866457
  N      -1.606119     -3.149450      4.401701
  N      -0.492353     -3.277034      5.324068
  H      -0.546469     -2.510016      6.014260
  H       0.384021     -3.134634      4.799697
  H      -0.423452     -4.161503      5.866912
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.889912490509
  N      -2.986900     -3.186283      2.301652
  C      -2.300765     -3.997564      1.288350
  C      -1.725203     -5.254296      1.903419
  N      -2.715928     -5.866754      2.840160
  C      -3.901355     -6.372739      2.070529
  C      -5.170162     -6.041383      2.823874
  N      -5.124582     -4.663895      3.310683
  Mo     -3.245730     -4.139020      4.210608
  N      -2.129753     -5.524397      5.470281
  C      -1.273721     -6.451199      4.730559
  C      -2.101802     -6.991399      3.596042
  H      -0.953538     -7.290246      5.364287
  H      -0.358121     -5.955747      4.356861
  H      -2.921926     -7.594109      4.007971
  H      -1.511299     -7.619644      2.910446
  H      -6.038758     -6.214205      2.171080
  H      -5.284958     -6.711503      3.698179
  H      -3.930292     -5.875537      1.100702
  H      -3.783661     -7.454954      1.912480
  H      -1.475493     -3.427154      0.833491
  H      -3.010947     -4.244251      0.484678
  H      -0.820682     -5.027804      2.480273
  H      -1.467590     -5.979349      1.113993
  C      -3.369946     -1.960705      1.936729
  C      -3.238041     -1.516402      0.576505
  C      -3.568802     -0.249136      0.159923
  C      -3.477040      0.016961     -1.317178
  O      -2.792105     -0.667962     -2.059213
  C      -4.074688      0.719162      1.093601
  C      -4.327894      2.129933      0.768356
  O      -3.997159      2.691880     -0.266688
  C      -4.274565      0.307890      2.395178
  C      -3.955090     -0.995644      2.853972
  C      -4.274807     -1.260132      4.197068
  O      -4.167744     -2.357033      4.834625
  C      -6.240686     -3.875217      3.100378
  C      -6.827966     -3.244427      4.224285
  C      -7.975647     -2.459788      4.156977
  C      -8.377455     -1.824440      5.438361
  O      -9.153274     -0.893460      5.569621
  C      -8.645298     -2.287639      2.916406
  C      -9.922274     -1.545615      2.740646
  O     -10.401590     -1.314920      1.638303
  C      -8.086353     -2.906190      1.801369
  C      -6.906606     -3.666880      1.840641
  C      -6.401523     -4.027100      0.506047
  O      -5.321756     -4.534934      0.223735
  C      -1.927077     -5.413766      6.801640
  C      -0.754055     -5.915326      7.452384
  C      -0.509695     -5.719667      8.798597
  C       0.770555     -6.298128      9.334938
  O       1.765084     -6.412207      8.638595
  C      -1.467131     -5.058396      9.628201
  C      -1.203628     -4.721131     11.034147
  O      -0.104504     -4.785626     11.567312
  C      -2.660241     -4.657817      9.045189
  C      -2.903223     -4.796526      7.666196
  C      -4.206412     -4.538941      7.161494
  O      -4.524806     -4.560529      5.946097
  H      -2.898833     -2.202615     -0.197132
  H      -4.079787      0.864620     -1.698501
  H      -4.843504      2.693312      1.585686
  H      -4.686782      1.018962      3.117281
  H      -4.723517     -0.435306      4.773693
  H      -6.371181     -3.421871      5.195518
  H      -7.851107     -2.257914      6.326987
  H     -10.434273     -1.223841      3.669453
  H      -8.590268     -2.762162      0.841249
  H      -7.125295     -3.777299     -0.306150
  H       0.023007     -6.435275      6.889400
  H       0.747308     -6.651954     10.384891
  H      -2.097220     -4.361209     11.600081
  H      -3.434648     -4.198240      9.667173
  H      -5.024109     -4.373465      7.885670
  N      -1.608712     -3.143409      4.398677
  N      -0.487483     -3.248525      5.308035
  H      -0.522531     -2.471192      5.989340
  H       0.390907     -3.118610      4.779859
  H      -0.408745     -4.126556      5.861624
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.890345366123
  N      -2.991927     -3.185826      2.304051
  C      -2.290838     -3.992141      1.296441
  C      -1.722185     -5.252665      1.912620
  N      -2.718879     -5.866041      2.842589
  C      -3.901206     -6.366419      2.065919
  C      -5.173420     -6.048517      2.821689
  N      -5.135151     -4.672816      3.314127
  Mo     -3.253212     -4.137051      4.217605
  N      -2.125548     -5.519462      5.470174
  C      -1.278380     -6.455696      4.730356
  C      -2.113781     -6.993033      3.600284
  H      -0.961676     -7.292874      5.367593
  H      -0.360933     -5.968794      4.349818
  H      -2.938365     -7.587151      4.015943
  H      -1.528937     -7.629387      2.916803
  H      -6.041639     -6.225691      2.169194
  H      -5.282492     -6.723208      3.693235
  H      -3.930945     -5.855093      1.103319
  H      -3.780162     -7.446238      1.892868
  H      -1.457995     -3.420240      0.857011
  H      -2.986931     -4.234310      0.479230
  H      -0.817699     -5.031002      2.490732
  H      -1.463606     -5.974780      1.120432
  C      -3.374219     -1.961964      1.937678
  C      -3.225821     -1.511935      0.581191
  C      -3.559097     -0.244899      0.167276
  C      -3.451484      0.028799     -1.306423
  O      -2.737765     -0.635169     -2.040117
  C      -4.083714      0.716105      1.098925
  C      -4.333896      2.126266      0.771960
  O      -3.987862      2.687892     -0.258498
  C      -4.298745      0.299686      2.396053
  C      -3.977052     -1.004183      2.852378
  C      -4.309242     -1.278183      4.189227
  O      -4.197941     -2.377626      4.824228
  C      -6.251024     -3.886480      3.099807
  C      -6.817123     -3.222301      4.215371
  C      -7.957106     -2.427511      4.145055
  C      -8.338488     -1.761446      5.416685
  O      -9.111215     -0.826676      5.539396
  C      -8.639532     -2.275279      2.907808
  C      -9.910744     -1.525061      2.730572
  O     -10.398332     -1.307859      1.628948
  C      -8.096989     -2.920107      1.799323
  C      -6.925183     -3.692727      1.842217
  C      -6.435219     -4.088731      0.512299
  O      -5.356877     -4.600801      0.231277
  C      -1.922682     -5.415250      6.802663
  C      -0.739787     -5.901936      7.445942
  C      -0.495593     -5.712022      8.792989
  C       0.797912     -6.265733      9.321303
  O       1.796065     -6.342644      8.624908
  C      -1.462731     -5.074289      9.630425
  C      -1.198129     -4.748941     11.037995
  O      -0.097072     -4.816767     11.567480
  C      -2.662484     -4.686076      9.052979
  C      -2.904470     -4.816504      7.673456
  C      -4.209813     -4.566728      7.171526
  O      -4.528699     -4.568084      5.956420
  H      -2.870945     -2.194411     -0.188711
  H      -4.091847      0.844030     -1.697922
  H      -4.872455      2.686569      1.576744
  H      -4.723170      1.005602      3.116414
  H      -4.768861     -0.459414      4.765191
  H      -6.344183     -3.376639      5.183752
  H      -7.809114     -2.184497      6.308842
  H     -10.406337     -1.174506      3.658040
  H      -8.608841     -2.789560      0.841203
  H      -7.148729     -3.818486     -0.302727
  H       0.043942     -6.401269      6.874209
  H       0.776793     -6.651690     10.360457
  H      -2.093718     -4.410014     11.613939
  H      -3.443405     -4.243076      9.679225
  H      -5.029252     -4.428272      7.899516
  N      -1.626059     -3.140182      4.408940
  N      -0.502484     -3.231908      5.314019
  H      -0.537734     -2.449666      5.989859
  H       0.378805     -3.107455      4.788702
  H      -0.427735     -4.107390      5.875421
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.890213502429
  N      -2.989734     -3.189625      2.290521
  C      -2.283883     -3.999784      1.288425
  C      -1.721768     -5.260334      1.911882
  N      -2.723548     -5.863827      2.840695
  C      -3.904813     -6.357248      2.058913
  C      -5.181145     -6.044199      2.810547
  N      -5.148363     -4.669914      3.309458
  Mo     -3.259370     -4.129639      4.213182
  N      -2.132019     -5.512978      5.468253
  C      -1.291703     -6.459113      4.731707
  C      -2.132425     -6.993407      3.603491
  H      -0.982503     -7.295990      5.372529
  H      -0.369327     -5.982704      4.349436
  H      -2.964560     -7.575275      4.021599
  H      -1.554386     -7.641153      2.924759
  H      -6.046322     -6.225341      2.155654
  H      -5.290042     -6.721000      3.680182
  H      -3.931852     -5.837522      1.101072
  H      -3.785377     -7.435758      1.876780
  H      -1.445770     -3.431568      0.854636
  H      -2.972238     -4.242430      0.464162
  H      -0.816107     -5.039310      2.488177
  H      -1.464927     -5.987291      1.123483
  C      -3.360077     -1.964207      1.919367
  C      -3.185145     -1.511794      0.566731
  C      -3.504643     -0.241758      0.151462
  C      -3.366174      0.039811     -1.316966
  O      -2.612504     -0.598946     -2.032253
  C      -4.043167      0.717640      1.076381
  C      -4.274734      2.128996      0.744970
  O      -3.894607      2.685888     -0.276113
  C      -4.281630      0.301066      2.368981
  C      -3.971481     -1.004967      2.827894
  C      -4.316904     -1.277056      4.159665
  O      -4.210209     -2.376404      4.795943
  C      -6.270677     -3.890914      3.106486
  C      -6.839844     -3.248165      4.232432
  C      -7.990026     -2.466857      4.179142
  C      -8.375980     -1.828658      5.463217
  O      -9.153140     -0.900370      5.603614
  C      -8.678936     -2.304652      2.946462
  C      -9.959377     -1.567545      2.785155
  O     -10.460394     -1.354217      1.688943
  C      -8.129581     -2.923474      1.826217
  C      -6.947656     -3.680583      1.853105
  C      -6.445822     -4.031900      0.515188
  O      -5.347606     -4.492783      0.224101
  C      -1.926349     -5.407699      6.801012
  C      -0.737835     -5.886686      7.438101
  C      -0.491567     -5.695833      8.784855
  C       0.806960     -6.238276      9.309510
  O       1.811030     -6.278908      8.618685
  C      -1.460744     -5.064873      9.624902
  C      -1.192115     -4.742666     11.031576
  O      -0.085847     -4.799641     11.551910
  C      -2.664932     -4.682373      9.052929
  C      -2.909419     -4.813010      7.673867
  C      -4.214800     -4.565095      7.174280
  O      -4.533502     -4.554203      5.959555
  H      -2.817603     -2.194111     -0.196892
  H      -4.030306      0.827519     -1.725421
  H      -4.819254      2.697323      1.539763
  H      -4.712293      1.008033      3.084375
  H      -4.777866     -0.456846      4.732133
  H      -6.362025     -3.412756      5.196943
  H      -7.821598     -2.245525      6.342960
  H     -10.463008     -1.248204      3.719395
  H      -8.642542     -2.779742      0.870630
  H      -7.157591     -3.745980     -0.295988
  H       0.044789     -6.379486      6.861053
  H       0.788367     -6.637593     10.343730
  H      -2.082792     -4.394550     11.609203
  H      -3.446355     -4.244102      9.681535
  H      -5.033244     -4.439607      7.905675
  N      -1.637141     -3.140072      4.409408
  N      -0.520128     -3.234657      5.321147
  H      -0.556337     -2.444305      5.986512
  H       0.368153     -3.129668      4.805162
  H      -0.472993     -4.104985      5.895696
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.890675268347
  N      -2.985363     -3.188574      2.279820
  C      -2.276195     -4.002754      1.282475
  C      -1.720914     -5.263311      1.912291
  N      -2.727627     -5.855588      2.840392
  C      -3.910241     -6.343229      2.056358
  C      -5.187558     -6.034287      2.806432
  N      -5.158266     -4.661306      3.310636
  Mo     -3.262258     -4.118043      4.210518
  N      -2.139368     -5.505895      5.468527
  C      -1.303468     -6.457519      4.733984
  C      -2.148248     -6.988371      3.606317
  H      -1.000767     -7.296071      5.375947
  H      -0.376792     -5.988200      4.353245
  H      -2.986732     -7.560212      4.025726
  H      -1.576881     -7.644616      2.930301
  H      -6.050457     -6.217507      2.149709
  H      -5.296273     -6.713165      3.674279
  H      -3.937562     -5.817736      1.101966
  H      -3.792559     -7.420650      1.867500
  H      -1.434322     -3.437470      0.852810
  H      -2.959210     -4.245823      0.453858
  H      -0.815477     -5.042273      2.489452
  H      -1.464865     -5.996399      1.129513
  C      -3.344751     -1.960586      1.905093
  C      -3.149846     -1.506911      0.555147
  C      -3.456275     -0.234110      0.138175
  C      -3.291882      0.054654     -1.325478
  O      -2.504619     -0.561558     -2.023684
  C      -4.003243      0.724912      1.057269
  C      -4.218309      2.137390      0.721941
  O      -3.827389      2.683391     -0.301095
  C      -4.259251      0.309574      2.346619
  C      -3.959719     -0.998400      2.808834
  C      -4.313203     -1.265496      4.137824
  O      -4.210844     -2.364646      4.774584
  C      -6.286740     -3.889543      3.115399
  C      -6.866089     -3.269418      4.247912
  C      -8.027867     -2.503860      4.202572
  C      -8.421852     -1.885737      5.494053
  O      -9.236717     -0.992792      5.647784
  C      -8.718862     -2.338435      2.971934
  C     -10.009959     -1.617898      2.819320
  O     -10.499683     -1.377545      1.723756
  C      -8.160404     -2.938214      1.845509
  C      -6.967671     -3.677438      1.864677
  C      -6.458217     -4.002739      0.522935
  O      -5.355861     -4.451527      0.230132
  C      -1.927749     -5.397203      6.800657
  C      -0.737714     -5.879637      7.431379
  C      -0.486049     -5.688370      8.777349
  C       0.812138     -6.234035      9.298128
  O       1.811980     -6.276774      8.601289
  C      -1.449630     -5.052277      9.619131
  C      -1.173260     -4.728473     11.023789
  O      -0.067803     -4.809534     11.543167
  C      -2.656537     -4.667396      9.054154
  C      -2.907797     -4.799016      7.675887
  C      -4.213251     -4.547514      7.180612
  O      -4.532586     -4.531091      5.966265
  H      -2.774721     -2.189169     -0.204263
  H      -3.968844      0.823865     -1.748445
  H      -4.776833      2.711296      1.502320
  H      -4.692928      1.018744      3.057634
  H      -4.774622     -0.444012      4.708160
  H      -6.389559     -3.442235      5.211246
  H      -7.879861     -2.321027      6.372393
  H     -10.503972     -1.288660      3.755067
  H      -8.675004     -2.791837      0.891350
  H      -7.180215     -3.738089     -0.286285
  H       0.038341     -6.376604      6.850134
  H       0.790046     -6.658569     10.321910
  H      -2.062724     -4.394583     11.610904
  H      -3.432942     -4.226160      9.686313
  H      -5.028784     -4.421687      7.915152
  N      -1.639845     -3.132170      4.411558
  N      -0.526172     -3.232075      5.327606
  H      -0.558431     -2.431997      5.980687
  H       0.364756     -3.148993      4.813866
  H      -0.502156     -4.094626      5.915491
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.890970349396
  N      -2.984870     -3.184132      2.284317
  C      -2.271281     -3.996024      1.288109
  C      -1.720805     -5.259236      1.916818
  N      -2.731242     -5.848941      2.841775
  C      -3.915746     -6.333733      2.057184
  C      -5.190432     -6.031457      2.811076
  N      -5.161570     -4.660409      3.319162
  Mo     -3.264127     -4.114925      4.215777
  N      -2.142771     -5.509720      5.471256
  C      -1.308203     -6.458919      4.733942
  C      -2.155214     -6.985301      3.605118
  H      -1.007604     -7.301287      5.372558
  H      -0.380255     -5.989747      4.356544
  H      -2.995363     -7.555267      4.023736
  H      -1.587076     -7.641876      2.927002
  H      -6.053364     -6.212686      2.153780
  H      -5.297812     -6.714002      3.676380
  H      -3.947028     -5.803435      1.105411
  H      -3.796983     -7.409937      1.862390
  H      -1.427801     -3.429193      0.863928
  H      -2.950957     -4.236123      0.456521
  H      -0.817478     -5.040113      2.498703
  H      -1.463167     -5.993154      1.135567
  C      -3.345770     -1.955394      1.911174
  C      -3.150129     -1.499076      0.561819
  C      -3.460367     -0.227047      0.145291
  C      -3.293572      0.065389     -1.317474
  O      -2.483762     -0.528596     -2.009115
  C      -4.012522      0.728362      1.064141
  C      -4.231681      2.140041      0.727799
  O      -3.836964      2.685239     -0.294362
  C      -4.269235      0.311276      2.352723
  C      -3.966386     -0.996539      2.814851
  C      -4.321099     -1.264670      4.143427
  O      -4.215531     -2.364762      4.777783
  C      -6.289292     -3.888711      3.118384
  C      -6.868153     -3.255098      4.242892
  C      -8.029317     -2.487841      4.185502
  C      -8.422036     -1.851557      5.469010
  O      -9.224996     -0.945495      5.608063
  C      -8.718588     -2.337192      2.952425
  C     -10.007808     -1.614393      2.788781
  O     -10.505240     -1.407279      1.689867
  C      -8.162259     -2.955743      1.834881
  C      -6.971804     -3.697651      1.865732
  C      -6.467843     -4.056091      0.530062
  O      -5.372127     -4.527207      0.247838
  C      -1.925677     -5.400949      6.802646
  C      -0.736237     -5.892061      7.428635
  C      -0.479331     -5.704774      8.774248
  C       0.816074     -6.261759      9.291063
  O       1.818199     -6.294007      8.596711
  C      -1.436048     -5.063487      9.618820
  C      -1.153317     -4.741813     11.023086
  O      -0.044459     -4.819470     11.535954
  C      -2.643648     -4.671699      9.059590
  C      -2.901656     -4.800444      7.681784
  C      -4.207930     -4.543319      7.191265
  O      -4.529074     -4.525533      5.977397
  H      -2.771833     -2.178486     -0.198370
  H      -3.972753      0.831988     -1.741934
  H      -4.788412      2.715297      1.508050
  H      -4.707103      1.018354      3.063081
  H      -4.788089     -0.446980      4.714880
  H      -6.392825     -3.416074      5.208594
  H      -7.866918     -2.262382      6.350715
  H     -10.508834     -1.281861      3.719419
  H      -8.678450     -2.825363      0.879316
  H      -7.187759     -3.802741     -0.284486
  H       0.034012     -6.394725      6.844157
  H       0.796960     -6.681833     10.316509
  H      -2.037471     -4.396823     11.611443
  H      -3.414421     -4.227265      9.696118
  H      -5.020784     -4.411574      7.927767
  N      -1.639772     -3.125245      4.422421
  N      -0.521286     -3.223419      5.333319
  H      -0.544934     -2.415894      5.977582
  H       0.365348     -3.152094      4.810483
  H      -0.497324     -4.079749      5.929058
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.891103656899
  N      -2.979633     -3.183612      2.282705
  C      -2.261671     -3.993864      1.289357
  C      -1.715516     -5.258188      1.919880
  N      -2.730549     -5.846018      2.840713
  C      -3.912768     -6.328017      2.051229
  C      -5.188573     -6.032861      2.804027
  N      -5.163283     -4.664384      3.318002
  Mo     -3.267277     -4.114729      4.216002
  N      -2.147284     -5.516133      5.474452
  C      -1.312685     -6.462987      4.736029
  C      -2.159497     -6.984714      3.604432
  H      -1.015854     -7.308903      5.371995
  H      -0.382446     -5.995196      4.363039
  H      -3.001810     -7.552879      4.020918
  H      -1.592134     -7.642405      2.926640
  H      -6.049284     -6.212893      2.143326
  H      -5.297388     -6.719449      3.666151
  H      -3.943218     -5.791816      1.102671
  H      -3.791283     -7.402934      1.849880
  H      -1.416074     -3.426447      0.869963
  H      -2.937361     -4.232446      0.453738
  H      -0.814605     -5.040243      2.505808
  H      -1.455363     -5.992752      1.140086
  C      -3.343724     -1.956491      1.908315
  C      -3.141169     -1.499179      0.560260
  C      -3.457962     -0.230080      0.140663
  C      -3.282600      0.062183     -1.321048
  O      -2.451435     -0.514706     -2.001793
  C      -4.024014      0.721729      1.054792
  C      -4.250183      2.130801      0.712707
  O      -3.841391      2.676873     -0.303574
  C      -4.286879      0.303756      2.341761
  C      -3.978449     -1.001932      2.806769
  C      -4.341723     -1.271530      4.133499
  O      -4.233222     -2.370359      4.770128
  C      -6.291429     -3.892752      3.119826
  C      -6.863004     -3.254511      4.245505
  C      -8.023567     -2.485996      4.191495
  C      -8.410824     -1.848474      5.476213
  O      -9.210709     -0.940046      5.617999
  C      -8.717438     -2.336442      2.960868
  C     -10.006309     -1.612160      2.800519
  O     -10.505849     -1.403153      1.702791
  C      -8.163483     -2.952489      1.840721
  C      -6.972988     -3.694456      1.867537
  C      -6.464318     -4.038275      0.529619
  O      -5.362332     -4.493417      0.244888
  C      -1.928442     -5.406420      6.805477
  C      -0.737564     -5.897266      7.430537
  C      -0.478956     -5.709394      8.775686
  C       0.818799     -6.262041      9.291523
  O       1.818677     -6.296709      8.594093
  C      -1.435150     -5.069297      9.620903
  C      -1.149865     -4.749725     11.025041
  O      -0.038186     -4.819497     11.532884
  C      -2.642911     -4.676345      9.062815
  C      -2.902837     -4.804779      7.685448
  C      -4.209144     -4.543710      7.195812
  O      -4.531779     -4.524053      5.982686
  H      -2.751509     -2.176524     -0.196232
  H      -3.981121      0.804594     -1.757059
  H      -4.809215      2.707689      1.489917
  H      -4.735502      1.007940      3.048347
  H      -4.818458     -0.456685      4.700664
  H      -6.382392     -3.412921      5.209315
  H      -7.848756     -2.255906      6.355029
  H     -10.501134     -1.273248      3.732075
  H      -8.680254     -2.817545      0.886081
  H      -7.185054     -3.783818     -0.283828
  H       0.031893     -6.399107      6.844079
  H       0.800432     -6.687920     10.314795
  H      -2.029248     -4.389023     11.611162
  H      -3.412522     -4.231469      9.700604
  H      -5.020832     -4.411050      7.933509
  N      -1.647047     -3.125303      4.434552
  N      -0.526565     -3.219094      5.342602
  H      -0.541538     -2.402409      5.975401
  H       0.358465     -3.160918      4.814932
  H      -0.505116     -4.068910      5.947516
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.891185350467
  N      -2.964025     -3.180684      2.274993
  C      -2.234760     -3.988162      1.290177
  C      -1.702810     -5.255056      1.926977
  N      -2.731484     -5.834452      2.836824
  C      -3.907989     -6.306067      2.033698
  C      -5.187788     -6.026605      2.783731
  N      -5.170143     -4.665048      3.315156
  Mo     -3.274931     -4.108340      4.213088
  N      -2.162640     -5.526178      5.479354
  C      -1.331164     -6.472617      4.739774
  C      -2.177089     -6.980837      3.601941
  H      -1.046476     -7.326909      5.370614
  H      -0.393777     -6.011964      4.376670
  H      -3.026882     -7.541214      4.013363
  H      -1.613485     -7.643284      2.925400
  H      -6.043094     -6.201828      2.114310
  H      -5.301269     -6.724100      3.636687
  H      -3.934411     -5.754036      1.093995
  H      -3.781674     -7.377464      1.814895
  H      -1.382026     -3.421303      0.884277
  H      -2.899225     -4.222094      0.443585
  H      -0.808155     -5.040975      2.523571
  H      -1.437126     -5.992772      1.152149
  C      -3.328408     -1.955711      1.895363
  C      -3.103092     -1.497572      0.550995
  C      -3.424634     -0.232874      0.123274
  C      -3.221102      0.060127     -1.334298
  O      -2.344432     -0.481069     -1.986628
  C      -4.018420      0.714281      1.024263
  C      -4.248241      2.118510      0.666946
  O      -3.835281      2.651940     -0.354639
  C      -4.300638      0.296738      2.306907
  C      -3.988239     -1.005469      2.779785
  C      -4.371396     -1.274539      4.101846
  O      -4.261365     -2.370375      4.743969
  C      -6.302166     -3.896228      3.128313
  C      -6.864971     -3.263209      4.261521
  C      -8.030221     -2.500828      4.220482
  C      -8.411478     -1.874481      5.512780
  O      -9.217767     -0.973994      5.668839
  C      -8.734442     -2.349006      2.996033
  C     -10.027765     -1.629976      2.847925
  O     -10.548661     -1.440539      1.756362
  C      -8.181934     -2.948889      1.866358
  C      -6.985771     -3.681867      1.879282
  C      -6.467850     -3.986154      0.535084
  O      -5.352509     -4.402980      0.242694
  C      -1.937294     -5.412547      6.808923
  C      -0.744308     -5.906134      7.430717
  C      -0.479775     -5.716727      8.774429
  C       0.820370     -6.266672      9.287435
  O       1.822924     -6.285941      8.593344
  C      -1.430828     -5.073438      9.621276
  C      -1.135864     -4.755319     11.023620
  O      -0.026413     -4.855429     11.531155
  C      -2.638342     -4.674493      9.066977
  C      -2.904544     -4.803111      7.691207
  C      -4.210167     -4.528279      7.204774
  O      -4.536736     -4.505374      5.993531
  H      -2.688903     -2.172030     -0.195319
  H      -3.954615      0.749309     -1.799858
  H      -4.841124      2.696173      1.417683
  H      -4.769203      0.997718      3.003839
  H      -4.864960     -0.463098      4.658736
  H      -6.373822     -3.421834      5.220435
  H      -7.836064     -2.281508      6.383049
  H     -10.524180     -1.310485      3.785317
  H      -8.702349     -2.803141      0.915214
  H      -7.194888     -3.735165     -0.273770
  H       0.020457     -6.410214      6.839895
  H       0.808410     -6.683359     10.314974
  H      -2.011851     -4.401274     11.618978
  H      -3.402616     -4.224354      9.707842
  H      -5.017585     -4.387976      7.945917
  N      -1.663152     -3.123153      4.459588
  N      -0.539957     -3.214100      5.363445
  H      -0.535496     -2.379308      5.971813
  H       0.341877     -3.187566      4.827187
  H      -0.529177     -4.050848      5.986834
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.891531524249
  N      -2.953106     -3.175734      2.270742
  C      -2.212257     -3.980403      1.293540
  C      -1.694101     -5.249353      1.935252
  N      -2.735561     -5.820067      2.834829
  C      -3.908044     -6.280283      2.020107
  C      -5.191115     -6.013122      2.770477
  N      -5.178169     -4.658040      3.319352
  Mo     -3.280325     -4.097819      4.211323
  N      -2.177160     -5.526928      5.480825
  C      -1.352302     -6.479128      4.741250
  C      -2.197250     -6.974905      3.599588
  H      -1.078872     -7.339123      5.369600
  H      -0.408603     -6.026996      4.383888
  H      -3.054533     -7.526655      4.007128
  H      -1.638614     -7.641593      2.923134
  H      -6.043354     -6.182174      2.095263
  H      -5.307282     -6.721144      3.614129
  H      -3.931582     -5.713883      1.088762
  H      -3.779261     -7.348074      1.785327
  H      -1.352609     -3.414405      0.901375
  H      -2.865663     -4.209552      0.437074
  H      -0.805154     -5.039156      2.541833
  H      -1.424005     -5.990042      1.165040
  C      -3.312344     -1.950635      1.885130
  C      -3.068981     -1.493445      0.543154
  C      -3.385161     -0.229216      0.109784
  C      -3.160931      0.064726     -1.344342
  O      -2.255335     -0.451209     -1.976958
  C      -3.990680      0.718652      1.001453
  C      -4.214273      2.120369      0.632532
  O      -3.783498      2.644486     -0.386576
  C      -4.286511      0.304156      2.281603
  C      -3.979261     -0.997291      2.759708
  C      -4.371701     -1.262147      4.078928
  O      -4.263373     -2.356288      4.723060
  C      -6.316214     -3.895727      3.141791
  C      -6.888784     -3.281905      4.280630
  C      -8.064462     -2.535048      4.244899
  C      -8.455672     -1.926349      5.542755
  O      -9.278592     -1.042823      5.707786
  C      -8.770142     -2.382733      3.021508
  C     -10.073708     -1.681299      2.878693
  O     -10.593911     -1.483960      1.788264
  C      -8.209957     -2.966595      1.887177
  C      -7.004036     -3.683042      1.895060
  C      -6.481481     -3.973445      0.549685
  O      -5.358157     -4.367644      0.257015
  C      -1.942801     -5.409204      6.808299
  C      -0.750521     -5.911111      7.425321
  C      -0.477827     -5.722049      8.767548
  C       0.818819     -6.285249      9.275050
  O       1.816877     -6.317670      8.575084
  C      -1.418756     -5.067936      9.617197
  C      -1.113844     -4.748190     11.017263
  O      -0.000425     -4.844305     11.516604
  C      -2.625309     -4.659090      9.067801
  C      -2.899914     -4.788714      7.694144
  C      -4.204654     -4.499044      7.213098
  O      -4.535028     -4.475769      6.003468
  H      -2.643044     -2.167595     -0.196564
  H      -3.903655      0.732753     -1.826512
  H      -4.808057      2.708090      1.374391
  H      -4.761353      1.006626      2.972687
  H      -4.870055     -0.450555      4.631068
  H      -6.397323     -3.443456      5.238642
  H      -7.872742     -2.331212      6.408999
  H     -10.565863     -1.359516      3.817536
  H      -8.733801     -2.822343      0.937695
  H      -7.210134     -3.725870     -0.258680
  H       0.006170     -6.423532      6.831642
  H       0.802952     -6.717730     10.295767
  H      -1.982342     -4.378637     11.614161
  H      -3.381392     -4.199653      9.711734
  H      -5.006431     -4.344968      7.957725
  N      -1.672262     -3.115639      4.475804
  N      -0.547825     -3.213880      5.378203
  H      -0.528409     -2.369030      5.971304
  H       0.330590     -3.211825      4.836067
  H      -0.548935     -4.042539      6.012745
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.891850672441
  N      -2.929047     -3.164167      2.268306
  C      -2.164123     -3.965042      1.306211
  C      -1.672527     -5.239556      1.955083
  N      -2.740575     -5.796220      2.832791
  C      -3.905755     -6.234061      1.996500
  C      -5.191687     -5.987333      2.747099
  N      -5.181818     -4.645157      3.327274
  Mo     -3.281845     -4.078739      4.210470
  N      -2.199908     -5.530646      5.484587
  C      -1.388875     -6.494267      4.745972
  C      -2.232467     -6.966930      3.595075
  H      -1.136864     -7.363935      5.370396
  H      -0.433437     -6.057734      4.400109
  H      -3.104279     -7.504058      3.991504
  H      -1.681492     -7.639008      2.917976
  H      -6.040389     -6.141438      2.063926
  H      -5.312398     -6.714928      3.572660
  H      -3.923915     -5.642185      1.081067
  H      -3.773427     -7.294805      1.733403
  H      -1.292013     -3.400452      0.940512
  H      -2.795128     -4.186285      0.431047
  H      -0.795314     -5.039226      2.581997
  H      -1.394394     -5.984098      1.191692
  C      -3.290678     -1.942949      1.868789
  C      -3.023647     -1.489010      0.529278
  C      -3.345291     -0.230505      0.082867
  C      -3.094580      0.060719     -1.367629
  O      -2.153972     -0.424099     -1.972657
  C      -3.978056      0.715814      0.956325
  C      -4.207048      2.109711      0.564850
  O      -3.748672      2.623394     -0.447691
  C      -4.292112      0.306658      2.233406
  C      -3.980170     -0.988792      2.723361
  C      -4.387820     -1.248883      4.037933
  O      -4.273052     -2.337717      4.688075
  C      -6.326891     -3.889760      3.163304
  C      -6.912217     -3.303638      4.309948
  C      -8.101177     -2.577443      4.281280
  C      -8.506889     -1.995556      5.587143
  O      -9.359426     -1.143652      5.766361
  C      -8.807087     -2.420672      3.058768
  C     -10.123496     -1.742239      2.922805
  O     -10.645181     -1.538405      1.834395
  C      -8.234790     -2.978316      1.917164
  C      -7.016111     -3.672474      1.918632
  C      -6.481793     -3.932968      0.571796
  O      -5.347692     -4.295218      0.280018
  C      -1.952388     -5.408881      6.808293
  C      -0.765816     -5.931702      7.419670
  C      -0.480064     -5.744497      8.759474
  C       0.806719     -6.336444      9.259663
  O       1.802857     -6.382989      8.557951
  C      -1.400631     -5.067506      9.613510
  C      -1.078354     -4.748157     11.009804
  O       0.037761     -4.859505     11.499621
  C      -2.601619     -4.634566      9.069988
  C      -2.888529     -4.763880      7.699475
  C      -4.189061     -4.441898      7.226535
  O      -4.525665     -4.419494      6.019193
  H      -2.573494     -2.160143     -0.198057
  H      -3.853829      0.690399     -1.875844
  H      -4.800781      2.710550      1.295751
  H      -4.784544      1.008352      2.912739
  H      -4.901938     -0.440603      4.580445
  H      -6.420699     -3.470709      5.266593
  H      -7.922498     -2.407216      6.449264
  H     -10.613680     -1.424835      3.864252
  H      -8.760376     -2.830957      0.969140
  H      -7.214047     -3.695546     -0.236376
  H      -0.023424     -6.461612      6.823697
  H       0.787985     -6.766517     10.281190
  H      -1.934488     -4.358461     11.611779
  H      -3.342290     -4.155594      9.717552
  H      -4.980607     -4.257216      7.975327
  N      -1.679438     -3.099141      4.512216
  N      -0.551191     -3.213728      5.410313
  H      -0.506592     -2.359140      5.986844
  H       0.320114     -3.243532      4.857781
  H      -0.563249     -4.034398      6.055910
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.892137331530
  N      -2.902229     -3.148469      2.272145
  C      -2.112351     -3.944704      1.325205
  C      -1.646879     -5.224514      1.979198
  N      -2.742160     -5.768940      2.832583
  C      -3.898433     -6.184120      1.973432
  C      -5.187464     -5.958990      2.723332
  N      -5.178577     -4.631383      3.337124
  Mo     -3.281250     -4.057632      4.212339
  N      -2.223203     -5.534026      5.490012
  C      -1.426255     -6.509610      4.752842
  C      -2.264852     -6.956642      3.590019
  H      -1.197088     -7.388435      5.373597
  H      -0.458672     -6.088802      4.420401
  H      -3.151565     -7.480862      3.970808
  H      -1.719006     -7.630768      2.911265
  H      -6.033346     -6.095185      2.033349
  H      -5.312954     -6.707844      3.528149
  H      -3.911283     -5.566567      1.075115
  H      -3.760885     -7.236625      1.681825
  H      -1.228829     -3.380996      0.986458
  H      -2.719507     -4.158965      0.431653
  H      -0.782341     -5.035615      2.626971
  H      -1.360857     -5.971460      1.221210
  C      -3.270509     -1.933727      1.854450
  C      -2.983168     -1.486825      0.515942
  C      -3.315577     -0.237078      0.052276
  C      -3.043944      0.045639     -1.396712
  O      -2.074241     -0.410660     -1.976972
  C      -3.976169      0.709261      0.904387
  C      -4.215152      2.093253      0.487335
  O      -3.768311      2.586183     -0.540761
  C      -4.305974      0.308115      2.179871
  C      -3.983998     -0.977887      2.685330
  C      -4.404291     -1.232062      3.996227
  O      -4.280249     -2.313444      4.654158
  C      -6.331132     -3.882893      3.186796
  C      -6.930950     -3.327776      4.340906
  C      -8.132101     -2.621741      4.318881
  C      -8.555266     -2.071766      5.633087
  O      -9.418788     -1.233879      5.824140
  C      -8.835477     -2.455612      3.096116
  C     -10.163603     -1.799585      2.965697
  O     -10.686233     -1.588668      1.879242
  C      -8.249408     -2.983691      1.947297
  C      -7.018858     -3.656330      1.943488
  C      -6.471363     -3.883298      0.595859
  O      -5.327541     -4.214171      0.305618
  C      -1.963500     -5.410500      6.809455
  C      -0.786858     -5.959457      7.417207
  C      -0.487475     -5.774247      8.754390
  C       0.785751     -6.400551      9.247269
  O       1.764068     -6.508417      8.527679
  C      -1.383587     -5.068934      9.612697
  C      -1.044978     -4.750677     11.005199
  O       0.072095     -4.880378     11.488042
  C      -2.575369     -4.606438      9.072556
  C      -2.873986     -4.735533      7.705330
  C      -4.167617     -4.375448      7.240370
  O      -4.512672     -4.356982      6.035397
  H      -2.508315     -2.155279     -0.197241
  H      -3.801961      0.663453     -1.921727
  H      -4.841835      2.695798      1.188505
  H      -4.817084      1.009185      2.845769
  H      -4.934661     -0.426699      4.527820
  H      -6.440993     -3.503091      5.296443
  H      -7.953210     -2.473945      6.487669
  H     -10.656544     -1.495102      3.910132
  H      -8.774412     -2.829793      1.000022
  H      -7.205718     -3.652408     -0.212440
  H      -0.060460     -6.511039      6.821483
  H       0.753724     -6.846324     10.261550
  H      -1.887487     -4.334554     11.608884
  H      -3.298579     -4.103770      9.721841
  H      -4.946019     -4.152711      7.992759
  N      -1.686681     -3.079198      4.560695
  N      -0.550817     -3.212842      5.448909
  H      -0.486531     -2.358266      6.022771
  H       0.311647     -3.256364      4.883576
  H      -0.561027     -4.035532      6.093170
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.890917572287
  N      -2.891261     -3.144095      2.260393
  C      -2.077511     -3.933348      1.324090
  C      -1.619478     -5.211668      1.985370
  N      -2.729590     -5.752414      2.822510
  C      -3.878000     -6.157393      1.945539
  C      -5.175987     -5.956628      2.693247
  N      -5.181442     -4.636547      3.333602
  Mo     -3.283112     -4.051641      4.202554
  N      -2.229894     -5.533569      5.488589
  C      -1.432946     -6.509884      4.752565
  C      -2.269150     -6.946562      3.582762
  H      -1.213696     -7.392482      5.370483
  H      -0.458249     -6.098043      4.428483
  H      -3.162391     -7.464721      3.955790
  H      -1.722572     -7.624551      2.908749
  H      -6.017689     -6.090321      1.996733
  H      -5.300375     -6.723568      3.484371
  H      -3.888159     -5.519101      1.059004
  H      -3.731978     -7.204818      1.630855
  H      -1.188607     -3.366216      1.002948
  H      -2.664093     -4.150053      0.415711
  H      -0.762611     -5.023174      2.643950
  H      -1.322509     -5.959118      1.231551
  C      -3.264334     -1.933208      1.829849
  C      -2.944562     -1.490381      0.495164
  C      -3.278779     -0.245118      0.016935
  C      -2.967000      0.030269     -1.429580
  O      -1.970605     -0.413650     -1.983342
  C      -3.976578      0.700701      0.850108
  C      -4.218878      2.080664      0.421100
  O      -3.717673      2.578866     -0.586490
  C      -4.333818      0.303175      2.122584
  C      -4.007153     -0.977157      2.641541
  C      -4.442489     -1.227254      3.950354
  O      -4.310108     -2.303986      4.616662
  C      -6.345813     -3.895483      3.199745
  C      -6.935631     -3.352614      4.365328
  C      -8.131050     -2.641754      4.364537
  C      -8.533759     -2.102323      5.689850
  O      -9.409175     -1.278055      5.902504
  C      -8.843922     -2.457411      3.149665
  C     -10.164911     -1.790987      3.039539
  O     -10.696944     -1.569832      1.960463
  C      -8.272561     -2.975228      1.988773
  C      -7.047985     -3.652800      1.964509
  C      -6.521486     -3.867601      0.605723
  O      -5.387418     -4.205094      0.295700
  C      -1.967212     -5.411948      6.811925
  C      -0.796690     -5.975015      7.420605
  C      -0.493219     -5.796874      8.760622
  C       0.774214     -6.439091      9.255876
  O       1.760387     -6.505036      8.543784
  C      -1.380898     -5.085450      9.619130
  C      -1.039152     -4.777557     11.014061
  O       0.073452     -4.933545     11.505245
  C      -2.567673     -4.610088      9.076114
  C      -2.867522     -4.732027      7.707407
  C      -4.156209     -4.366602      7.241734
  O      -4.506893     -4.342901      6.036553
  H      -2.437664     -2.159258     -0.203172
  H      -3.745526      0.607369     -1.985085
  H      -4.845798      2.685119      1.116669
  H      -4.867214      1.004082      2.776631
  H      -4.987784     -0.420888      4.466724
  H      -6.434808     -3.536339      5.314320
  H      -7.938127     -2.525639      6.533742
  H     -10.644816     -1.493646      3.993572
  H      -8.805880     -2.808160      1.047569
  H      -7.263956     -3.623785     -0.191003
  H      -0.079438     -6.536169      6.823241
  H       0.740856     -6.857922     10.276327
  H      -1.878328     -4.360165     11.616527
  H      -3.286603     -4.104732      9.725066
  H      -4.926838     -4.140449      7.998613
  N      -1.714663     -3.060292      4.588311
  N      -0.610863     -3.166641      5.476624
  H      -0.555801     -2.330974      6.073151
  H       0.233321     -3.198921      4.922983
  H      -0.622105     -3.976112      6.102934
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.888667070531
  N      -2.878334     -3.133755      2.253399
  C      -2.065133     -3.922927      1.321732
  C      -1.610552     -5.203862      1.981313
  N      -2.720205     -5.746973      2.812278
  C      -3.865561     -6.144010      1.929498
  C      -5.166162     -5.949374      2.676200
  N      -5.174235     -4.632770      3.322832
  Mo     -3.282101     -4.045711      4.196932
  N      -2.230976     -5.537112      5.486561
  C      -1.440907     -6.519886      4.749997
  C      -2.272096     -6.945013      3.572811
  H      -1.234824     -7.405394      5.368997
  H      -0.460946     -6.116004      4.433052
  H      -3.171959     -7.458633      3.937955
  H      -1.726513     -7.625127      2.899767
  H      -6.007317     -6.078907      1.978401
  H      -5.292353     -6.721386      3.463688
  H      -3.874224     -5.496210      1.047652
  H      -3.717326     -7.189503      1.606648
  H      -1.174377     -3.355355      1.005560
  H      -2.647549     -4.137781      0.409232
  H      -0.753072     -5.023669      2.639617
  H      -1.317733     -5.947946      1.223606
  C      -3.254307     -1.929859      1.816438
  C      -2.933527     -1.490311      0.481613
  C      -3.274228     -0.250277     -0.002301
  C      -2.970352      0.015426     -1.450638
  O      -2.019592     -0.445906     -2.003579
  C      -3.976196      0.695423      0.824836
  C      -4.231290      2.072513      0.395682
  O      -3.707696      2.582488     -0.593558
  C      -4.337379      0.299232      2.096422
  C      -4.008807     -0.978037      2.620740
  C      -4.451539     -1.228012      3.927268
  O      -4.321340     -2.299313      4.600295
  C      -6.343211     -3.896877      3.201119
  C      -6.921090     -3.356447      4.372377
  C      -8.119093     -2.646454      4.384995
  C      -8.510333     -2.109731      5.714443
  O      -9.401260     -1.297282      5.933462
  C      -8.843145     -2.458358      3.177431
  C     -10.167838     -1.793000      3.081777
  O     -10.715655     -1.584922      2.011591
  C      -8.275905     -2.964442      2.008866
  C      -7.048636     -3.640059      1.971555
  C      -6.525428     -3.837630      0.606617
  O      -5.389246     -4.160046      0.287781
  C      -1.973792     -5.423184      6.809320
  C      -0.800590     -5.987729      7.423881
  C      -0.501710     -5.806361      8.762062
  C       0.768075     -6.445808      9.265290
  O       1.764608     -6.465220      8.570518
  C      -1.394205     -5.091998      9.616637
  C      -1.053088     -4.783386     11.008463
  O       0.058076     -4.961088     11.501522
  C      -2.580936     -4.613260      9.071250
  C      -2.877765     -4.735033      7.701225
  C      -4.163738     -4.363921      7.233195
  O      -4.513022     -4.336178      6.029542
  H      -2.422329     -2.159574     -0.211374
  H      -3.743552      0.572951     -2.012929
  H      -4.840113      2.670200      1.098075
  H      -4.878316      0.997926      2.744450
  H      -5.004533     -0.421801      4.438562
  H      -6.406695     -3.539879      5.314566
  H      -7.923701     -2.544931      6.551637
  H     -10.650708     -1.522536      4.041461
  H      -8.813653     -2.788240      1.072009
  H      -7.269977     -3.586400     -0.185118
  H      -0.078554     -6.549015      6.831296
  H       0.740002     -6.813198     10.297333
  H      -1.893587     -4.360604     11.611708
  H      -3.302445     -4.101723      9.715755
  H      -4.938539     -4.141140      7.987016
  N      -1.725849     -3.057290      4.617677
  N      -0.607159     -3.174799      5.520312
  H      -0.547108     -2.300488      6.056898
  H       0.302900     -3.264058      4.971295
  H      -0.659834     -3.978882      6.221376
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.887345775915
  N      -2.875880     -3.133509      2.262615
  C      -2.069123     -3.928459      1.331914
  C      -1.624781     -5.216453      1.985673
  N      -2.736117     -5.754827      2.816549
  C      -3.887685     -6.143432      1.941435
  C      -5.178641     -5.935254      2.691169
  N      -5.170533     -4.621732      3.332578
  Mo     -3.276807     -4.044228      4.202686
  N      -2.236243     -5.542361      5.483125
  C      -1.457827     -6.535571      4.745625
  C      -2.294112     -6.956596      3.571808
  H      -1.255341     -7.420938      5.367547
  H      -0.478349     -6.134826      4.424113
  H      -3.197909     -7.463081      3.938010
  H      -1.757016     -7.638727      2.893469
  H      -6.023738     -6.055647      1.999540
  H      -5.306993     -6.700674      3.478922
  H      -3.898719     -5.500434      1.061191
  H      -3.748468     -7.186950      1.622806
  H      -1.176420     -3.365176      1.017196
  H      -2.653514     -4.137226      0.421962
  H      -0.766303     -5.046124      2.644370
  H      -1.340386     -5.960748      1.225787
  C      -3.247955     -1.929091      1.826545
  C      -2.932579     -1.480500      0.494795
  C      -3.286084     -0.242480      0.017099
  C      -2.972214      0.038308     -1.424883
  O      -1.910305     -0.386570     -1.959256
  C      -3.994647      0.692194      0.843974
  C      -4.267580      2.066274      0.420066
  O      -3.809623      2.578242     -0.582239
  C      -4.339368      0.291858      2.113530
  C      -3.997142     -0.982238      2.633779
  C      -4.429947     -1.233763      3.938644
  O      -4.299099     -2.302378      4.606367
  C      -6.333694     -3.886331      3.207060
  C      -6.922559     -3.347909      4.371503
  C      -8.128642     -2.647233      4.369112
  C      -8.534073     -2.105192      5.691137
  O      -9.401404     -1.285123      5.896716
  C      -8.846310     -2.472413      3.155336
  C     -10.181649     -1.823736      3.044998
  O     -10.729131     -1.630149      1.968166
  C      -8.263445     -2.978519      1.995098
  C      -7.026074     -3.641163      1.973179
  C      -6.480626     -3.837878      0.618132
  O      -5.332097     -4.142397      0.316817
  C      -1.975023     -5.425572      6.797564
  C      -0.803658     -5.986590      7.406870
  C      -0.502294     -5.789244      8.736514
  C       0.763290     -6.428298      9.231644
  O       1.759261     -6.536232      8.538256
  C      -1.388249     -5.060697      9.593067
  C      -1.044017     -4.727166     10.974197
  O       0.062352     -4.879498     11.450880
  C      -2.573276     -4.587372      9.057303
  C      -2.874333     -4.722803      7.692626
  C      -4.159705     -4.338999      7.232012
  O      -4.506242     -4.315169      6.029806
  H      -2.423226     -2.137707     -0.201823
  H      -3.748422      0.604175     -1.982220
  H      -4.920664      2.654196      1.114314
  H      -4.879540      0.983968      2.763163
  H      -4.980789     -0.433332      4.458729
  H      -6.415613     -3.525670      5.318096
  H      -7.928133     -2.519734      6.542126
  H     -10.677214     -1.553173      3.997353
  H      -8.793603     -2.811867      1.053767
  H      -7.220790     -3.602259     -0.183872
  H      -0.082618     -6.552643      6.818172
  H       0.734474     -6.855140     10.271500
  H      -1.884072     -4.296650     11.580695
  H      -3.288731     -4.061715      9.701782
  H      -4.935863     -4.097803      7.983201
  N      -1.706201     -3.064003      4.628829
  N      -0.560787     -3.223143      5.542675
  H      -0.475631     -2.360369      6.104613
  H       0.348814     -3.289369      4.989517
  H      -0.605731     -4.064800      6.220752
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.889023381007
  N      -2.872849     -3.132155      2.268587
  C      -2.066496     -3.928593      1.336702
  C      -1.628176     -5.216703      1.994611
  N      -2.745985     -5.745399      2.828365
  C      -3.900330     -6.135651      1.956677
  C      -5.187067     -5.929071      2.707594
  N      -5.172666     -4.615395      3.348073
  Mo     -3.279069     -4.034896      4.209669
  N      -2.239032     -5.533170      5.487106
  C      -1.462246     -6.527676      4.751138
  C      -2.304420     -6.948010      3.582813
  H      -1.259614     -7.413556      5.372237
  H      -0.481062     -6.129928      4.427597
  H      -3.206630     -7.451178      3.953149
  H      -1.770729     -7.632244      2.903797
  H      -6.033663     -6.050959      2.016009
  H      -5.314344     -6.692587      3.494712
  H      -3.915379     -5.497048      1.079211
  H      -3.762632     -7.175855      1.639302
  H      -1.172417     -3.368819      1.022024
  H      -2.647874     -4.136546      0.427983
  H      -0.769358     -5.044898      2.654052
  H      -1.343987     -5.966311      1.238499
  C      -3.240889     -1.921588      1.831061
  C      -2.936001     -1.476211      0.498415
  C      -3.273188     -0.234540      0.022033
  C      -2.992219      0.045941     -1.420586
  O      -2.016020     -0.386798     -1.980296
  C      -3.946875      0.705687      0.849799
  C      -4.189372      2.080801      0.413796
  O      -3.750774      2.573103     -0.605731
  C      -4.293497      0.308720      2.119506
  C      -3.974169     -0.967790      2.637168
  C      -4.411241     -1.216994      3.942823
  O      -4.286314     -2.289121      4.606668
  C      -6.341280     -3.884799      3.216137
  C      -6.947090     -3.346447      4.373141
  C      -8.164534     -2.661809      4.355598
  C      -8.592197     -2.122803      5.672235
  O      -9.460064     -1.305509      5.871690
  C      -8.876403     -2.503652      3.133598
  C     -10.224553     -1.877412      3.005002
  O     -10.760604     -1.679527      1.916069
  C      -8.276504     -3.009414      1.981588
  C      -7.029643     -3.655935      1.975041
  C      -6.470595     -3.855663      0.627581
  O      -5.311378     -4.149211      0.338282
  C      -1.970166     -5.416348      6.804894
  C      -0.804869     -5.989446      7.406674
  C      -0.492904     -5.805138      8.740777
  C       0.767217     -6.459944      9.223705
  O       1.753652     -6.613118      8.514329
  C      -1.365436     -5.073495      9.605682
  C      -1.016514     -4.756755     10.995301
  O       0.096718     -4.920510     11.481603
  C      -2.547216     -4.584895      9.070904
  C      -2.856005     -4.712740      7.706418
  C      -4.141770     -4.317391      7.249506
  O      -4.493292     -4.293587      6.045243
  H      -2.447653     -2.135702     -0.200470
  H      -3.732700      0.632905     -1.961183
  H      -4.852293      2.688342      1.100125
  H      -4.817267      1.005705      2.771334
  H      -4.950718     -0.415333      4.462176
  H      -6.448231     -3.514101      5.326479
  H      -7.962810     -2.513808      6.530544
  H     -10.725555     -1.586391      3.949853
  H      -8.803136     -2.857153      1.034534
  H      -7.211378     -3.636449     -0.180800
  H      -0.095532     -6.560119      6.809440
  H       0.734567     -6.921319     10.254578
  H      -1.848370     -4.312190     11.596070
  H      -3.254711     -4.059321      9.720692
  H      -4.909056     -4.067792      8.006636
  N      -1.709068     -3.051984      4.636051
  N      -0.570548     -3.180045      5.508987
  H      -0.474997     -2.342189      6.112862
  H       0.246635     -3.203247      4.941083
  H      -0.558549     -4.004659      6.113318
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.890383284135
  N      -2.871160     -3.131294      2.270253
  C      -2.054355     -3.922578      1.339463
  C      -1.610040     -5.206531      1.998127
  N      -2.727354     -5.742761      2.825895
  C      -3.874780     -6.136520      1.943764
  C      -5.171522     -5.937086      2.689543
  N      -5.170391     -4.620702      3.335382
  Mo     -3.280469     -4.037388      4.208658
  N      -2.235946     -5.530274      5.491435
  C      -1.448608     -6.517103      4.758324
  C      -2.281852     -6.942192      3.584032
  H      -1.244383     -7.400902      5.378565
  H      -0.468750     -6.114201      4.441345
  H      -3.181878     -7.453224      3.949987
  H      -1.738789     -7.622844      2.909721
  H      -6.012467     -6.062718      1.991768
  H      -5.300619     -6.706659      3.475744
  H      -3.883693     -5.490280      1.063899
  H      -3.731537     -7.180852      1.620859
  H      -1.159993     -3.358030      1.028359
  H      -2.632483     -4.133903      0.424635
  H      -0.753481     -5.030644      2.660972
  H      -1.316831     -5.952452      1.240562
  C      -3.246912     -1.925679      1.824957
  C      -2.918946     -1.496274      0.489792
  C      -3.270839     -0.261080     -0.008289
  C      -2.959628     -0.002787     -1.455102
  O      -1.964261     -0.439596     -1.992832
  C      -3.990905      0.688444      0.803542
  C      -4.248008      2.062388      0.345811
  O      -3.745931      2.548142     -0.671299
  C      -4.353150      0.304192      2.080720
  C      -4.010576     -0.968302      2.618962
  C      -4.451792     -1.214490      3.928466
  O      -4.312433     -2.289540      4.600463
  C      -6.337309     -3.882540      3.210171
  C      -6.934125     -3.353820      4.378959
  C      -8.138076     -2.653249      4.383522
  C      -8.565094     -2.140385      5.712846
  O      -9.459301     -1.328680      5.933649
  C      -8.843174     -2.457745      3.170643
  C     -10.170572     -1.800724      3.065826
  O     -10.693917     -1.564801      1.988498
  C      -8.256287     -2.951212      2.005325
  C      -7.027460     -3.621821      1.976579
  C      -6.483917     -3.810469      0.619428
  O      -5.343102     -4.133760      0.314511
  C      -1.974986     -5.422478      6.815576
  C      -0.805181     -5.994950      7.419091
  C      -0.496768     -5.825757      8.760143
  C       0.770392     -6.459742      9.243469
  O       1.750513     -6.534061      8.521821
  C      -1.378027     -5.120636      9.627672
  C      -1.028345     -4.832122     11.028365
  O       0.095036     -5.006250     11.521486
  C      -2.564722     -4.631699      9.088043
  C      -2.869480     -4.738712      7.715522
  C      -4.155891     -4.350477      7.247070
  O      -4.503238     -4.317654      6.039502
  H      -2.395821     -2.169438     -0.196782
  H      -3.768134      0.550814     -2.036306
  H      -4.907391      2.675548      1.021589
  H      -4.905797      1.008422      2.720478
  H      -5.009321     -0.408910      4.439178
  H      -6.437606     -3.544873      5.324941
  H      -7.960194     -2.561489      6.548605
  H     -10.664779     -1.524610      4.019104
  H      -8.781215     -2.771179      1.065016
  H      -7.219801     -3.558701     -0.177624
  H      -0.090055     -6.548922      6.815330
  H       0.745662     -6.859554     10.253640
  H      -1.855422     -4.409516     11.634970
  H      -3.278596     -4.126361      9.740304
  H      -4.928699     -4.123044      8.000956
  N      -1.725008     -3.041692      4.632417
  N      -0.612267     -3.136974      5.504393
  H      -0.553256     -2.265441      6.047519
  H       0.253240     -3.216844      4.942343
  H      -0.631130     -3.923611      6.173604
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.887803769681
  N      -2.888180     -3.135050      2.261471
  C      -2.067350     -3.920477      1.332039
  C      -1.617694     -5.205701      1.983437
  N      -2.730421     -5.753856      2.804747
  C      -3.872651     -6.148337      1.919876
  C      -5.173956     -5.959215      2.669984
  N      -5.178284     -4.644132      3.320834
  Mo     -3.294278     -4.055392      4.193607
  N      -2.249627     -5.547153      5.474925
  C      -1.456478     -6.530382      4.738544
  C      -2.281433     -6.953678      3.558695
  H      -1.250657     -7.415723      5.357236
  H      -0.478910     -6.120598      4.424760
  H      -3.180289     -7.470798      3.918232
  H      -1.733788     -7.626637      2.881004
  H      -6.016681     -6.080873      1.973736
  H      -5.299939     -6.736613      3.453081
  H      -3.883844     -5.493182      1.041254
  H      -3.718979     -7.192795      1.590722
  H      -1.175517     -3.349057      1.026480
  H      -2.644426     -4.132207      0.414310
  H      -0.764632     -5.030992      2.649561
  H      -1.321400     -5.945515      1.222549
  C      -3.260920     -1.931724      1.822160
  C      -2.922809     -1.491637      0.493354
  C      -3.249186     -0.250819      0.008697
  C      -2.895154      0.022402     -1.429479
  O      -1.884119     -0.431236     -1.962487
  C      -3.958157      0.693719      0.830367
  C      -4.191750      2.073532      0.409219
  O      -3.700209      2.578027     -0.600680
  C      -4.335246      0.295892      2.098162
  C      -4.016115     -0.980292      2.621239
  C      -4.468704     -1.234250      3.923706
  O      -4.335568     -2.306246      4.590218
  C      -6.343800     -3.903255      3.203194
  C      -6.917449     -3.375409      4.380677
  C      -8.117047     -2.671115      4.403202
  C      -8.509810     -2.149821      5.738656
  O      -9.394510     -1.337625      5.967906
  C      -8.846996     -2.477141      3.201737
  C     -10.175196     -1.819703      3.119410
  O     -10.730446     -1.609278      2.055022
  C      -8.286135     -2.972024      2.026997
  C      -7.055906     -3.641019      1.978700
  C      -6.543127     -3.825812      0.610453
  O      -5.411839     -4.143529      0.283373
  C      -1.988934     -5.426870      6.791978
  C      -0.816821     -5.977429      7.399588
  C      -0.513096     -5.773389      8.729686
  C       0.752188     -6.400102      9.225350
  O       1.735673     -6.491880      8.519269
  C      -1.397640     -5.052871      9.585643
  C      -1.053870     -4.699081     10.960570
  O       0.035761     -4.795918     11.421343
  C      -2.583099     -4.595189      9.051873
  C      -2.884854     -4.734103      7.687654
  C      -4.165568     -4.357455      7.225263
  O      -4.514262     -4.335621      6.021054
  H      -2.399678     -2.157415     -0.196783
  H      -3.611568      0.603586     -1.990852
  H      -4.821706      2.656417      1.095097
  H      -4.876321      0.994113      2.743702
  H      -5.026866     -0.433463      4.439378
  H      -6.399526     -3.564663      5.319715
  H      -7.907631     -2.582977      6.570704
  H     -10.652570     -1.557793      4.083083
  H      -8.831209     -2.792469      1.094559
  H      -7.296822     -3.576760     -0.173356
  H      -0.095024     -6.539214      6.808579
  H       0.729851     -6.812179     10.261265
  H      -1.895723     -4.292573     11.572152
  H      -3.297122     -4.073501      9.696706
  H      -4.937915     -4.115970      7.976623
  N      -1.741483     -3.057073      4.644233
  N      -0.606670     -3.196422      5.554388
  H      -0.529435     -2.355786      6.140660
  H       0.302455     -3.238142      5.005550
  H      -0.644285     -4.046917      6.208308
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.887910631218
  N      -2.871060     -3.113413      2.262656
  C      -2.058975     -3.911538      1.338496
  C      -1.615386     -5.197759      1.997676
  N      -2.728118     -5.733360      2.825349
  C      -3.874991     -6.127030      1.951556
  C      -5.168726     -5.925980      2.702982
  N      -5.161997     -4.609695      3.340450
  Mo     -3.274688     -4.018359      4.204653
  N      -2.233948     -5.511379      5.484965
  C      -1.457850     -6.512296      4.754114
  C      -2.289720     -6.933157      3.581835
  H      -1.260856     -7.394460      5.380373
  H      -0.476435     -6.116364      4.433669
  H      -3.194510     -7.437045      3.946795
  H      -1.751670     -7.616373      2.905889
  H      -6.015166     -6.049879      2.012405
  H      -5.293910     -6.691999      3.491530
  H      -3.890270     -5.482859      1.072831
  H      -3.729087     -7.168942      1.632356
  H      -1.166415     -3.348254      1.027166
  H      -2.637107     -4.126470      0.425405
  H      -0.758976     -5.025192      2.658018
  H      -1.328015     -5.944479      1.240202
  C      -3.246155     -1.912991      1.813642
  C      -2.940485     -1.474651      0.478775
  C      -3.295715     -0.240608     -0.009122
  C      -2.999490      0.025223     -1.453860
  O      -1.984668     -0.417639     -1.992796
  C      -3.990805      0.701468      0.811571
  C      -4.262242      2.072387      0.385637
  O      -3.824968      2.582808     -0.620915
  C      -4.327280      0.310299      2.084280
  C      -3.990235     -0.959116      2.611688
  C      -4.423748     -1.201219      3.917288
  O      -4.293818     -2.263795      4.589097
  C      -6.330609     -3.882067      3.209062
  C      -6.920950     -3.341309      4.369799
  C      -8.135373     -2.654459      4.363288
  C      -8.541820     -2.108646      5.682382
  O      -9.402748     -1.286004      5.881046
  C      -8.863689     -2.500515      3.147882
  C     -10.211181     -1.874682      3.033196
  O     -10.764640     -1.691854      1.953594
  C      -8.281552     -3.009755      1.990852
  C      -7.033883     -3.655286      1.972813
  C      -6.495306     -3.856816      0.617855
  O      -5.346006     -4.149204      0.316279
  C      -1.969685     -5.397715      6.798493
  C      -0.804932     -5.999268      7.412191
  C      -0.500768     -5.836191      8.750859
  C       0.750379     -6.543657      9.259006
  O       1.739924     -6.690925      8.564910
  C      -1.373130     -5.080156      9.606146
  C      -1.015959     -4.789698     10.999384
  O       0.111429     -5.043515     11.498285
  C      -2.553110     -4.551708      9.061910
  C      -2.859455     -4.678650      7.695664
  C      -4.140615     -4.278156      7.238312
  O      -4.490215     -4.265367      6.039500
  H      -2.439348     -2.135393     -0.213982
  H      -3.764527      0.596177     -2.014458
  H      -4.883186      2.658966      1.088005
  H      -4.860064      1.006283      2.729815
  H      -4.970818     -0.396342      4.432407
  H      -6.405065     -3.503783      5.318697
  H      -7.918853     -2.500945      6.533946
  H     -10.699994     -1.590589      3.983500
  H      -8.821643     -2.859833      1.048015
  H      -7.246081     -3.639852     -0.183489
  H      -0.093197     -6.588989      6.826798
  H       0.706880     -7.005034     10.296884
  H      -1.844646     -4.320294     11.604720
  H      -3.261390     -4.012811      9.706237
  H      -4.912375     -4.022805      7.990716
  N      -1.725302     -3.026943      4.651500
  N      -0.579383     -3.193010      5.556529
  H      -0.490360     -2.365753      6.164393
  H       0.306059     -3.213574      5.006543
  H      -0.608712     -4.061590      6.181731
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.889964298335
  N      -2.864390     -3.130463      2.275254
  C      -2.052306     -3.924546      1.344402
  C      -1.617088     -5.213882      1.998182
  N      -2.738536     -5.745438      2.824498
  C      -3.893315     -6.128151      1.946102
  C      -5.180252     -5.925832      2.697884
  N      -5.166607     -4.614468      3.347114
  Mo     -3.276816     -4.038477      4.211794
  N      -2.239133     -5.543203      5.488272
  C      -1.461716     -6.537571      4.752070
  C      -2.301424     -6.951828      3.577149
  H      -1.265060     -7.425255      5.371870
  H      -0.477927     -6.141883      4.435365
  H      -3.205638     -7.456908      3.941198
  H      -1.765102     -7.634277      2.898248
  H      -6.025810     -6.042321      2.005168
  H      -5.309151     -6.694902      3.479447
  H      -3.907215     -5.481179      1.073280
  H      -3.757350     -7.167033      1.619555
  H      -1.156056     -3.364442      1.035387
  H      -2.627531     -4.130731      0.432368
  H      -0.759230     -5.047809      2.660546
  H      -1.330661     -5.958464      1.237883
  C      -3.236277     -1.921461      1.830445
  C      -2.919560     -1.484220      0.497585
  C      -3.269944     -0.248287      0.007571
  C      -2.974821      0.018502     -1.436327
  O      -1.995101     -0.415230     -1.983128
  C      -3.971103      0.694591      0.821765
  C      -4.230617      2.067152      0.373019
  O      -3.769119      2.558004     -0.645425
  C      -4.320530      0.305904      2.095984
  C      -3.985410     -0.965581      2.626981
  C      -4.422880     -1.212577      3.935281
  O      -4.290994     -2.284796      4.602463
  C      -6.337071     -3.881446      3.220780
  C      -6.942890     -3.349068      4.381509
  C      -8.154100     -2.657351      4.370690
  C      -8.581122     -2.129114      5.692421
  O      -9.460277     -1.315941      5.900217
  C      -8.860442     -2.483847      3.150681
  C     -10.199942     -1.844815      3.027230
  O     -10.730728     -1.632475      1.937487
  C      -8.261849     -2.984781      1.995113
  C      -7.021825     -3.639593      1.982442
  C      -6.462434     -3.833006      0.632020
  O      -5.304048     -4.136096      0.337943
  C      -1.972089     -5.434543      6.811960
  C      -0.810736     -6.011073      7.413621
  C      -0.499447     -5.827289      8.748037
  C       0.756792     -6.474560      9.228567
  O       1.740195     -6.583270      8.505911
  C      -1.368030     -5.099430      9.614017
  C      -1.016627     -4.782573     11.003399
  O       0.108392     -4.944681     11.490122
  C      -2.546451     -4.611883      9.080054
  C      -2.854826     -4.733468      7.713838
  C      -4.138224     -4.330890      7.252116
  O      -4.489449     -4.301048      6.044398
  H      -2.413338     -2.147119     -0.193049
  H      -3.770435      0.593475     -2.004806
  H      -4.893848      2.681518      1.061565
  H      -4.861307      1.006065      2.739637
  H      -4.968960     -0.410003      4.448891
  H      -6.446531     -3.524370      5.332434
  H      -7.973155     -2.538926      6.542696
  H     -10.704264     -1.559438      3.973209
  H      -8.783263     -2.821316      1.049806
  H      -7.200966     -3.601073     -0.173091
  H      -0.103232     -6.577058      6.814339
  H       0.724182     -6.876588     10.244637
  H      -1.838238     -4.344081     11.608046
  H      -3.252281     -4.087727      9.729640
  H      -4.905411     -4.082508      8.007904
  N      -1.721365     -3.045424      4.658840
  N      -0.597895     -3.145508      5.515695
  H      -0.525630     -2.290991      6.095960
  H       0.231502     -3.190186      4.947884
  H      -0.587052     -3.945282      6.143810
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.891185649044
  N      -2.868570     -3.117384      2.262959
  C      -2.042154     -3.907423      1.339897
  C      -1.605498     -5.193340      1.999220
  N      -2.729308     -5.727127      2.818217
  C      -3.873818     -6.115501      1.931344
  C      -5.170934     -5.929346      2.681825
  N      -5.170439     -4.617567      3.337495
  Mo     -3.286469     -4.022694      4.201057
  N      -2.243612     -5.517651      5.481911
  C      -1.463634     -6.513462      4.751857
  C      -2.293517     -6.930740      3.574374
  H      -1.270080     -7.398564      5.373247
  H      -0.479468     -6.118073      4.439796
  H      -3.197868     -7.437480      3.935121
  H      -1.751998     -7.611207      2.898809
  H      -6.014830     -6.049423      1.985770
  H      -5.296436     -6.706959      3.461637
  H      -3.886410     -5.458045      1.059045
  H      -3.724268     -7.155470      1.596943
  H      -1.145607     -3.340519      1.039672
  H      -2.610754     -4.118926      0.418096
  H      -0.753610     -5.022175      2.669118
  H      -1.310203     -5.939462      1.242618
  C      -3.247932     -1.918414      1.803490
  C      -2.900026     -1.495616      0.470480
  C      -3.237788     -0.263081     -0.038277
  C      -2.871057     -0.002615     -1.475309
  O      -1.861110     -0.449036     -1.990876
  C      -3.972468      0.688599      0.757201
  C      -4.219684      2.060946      0.291744
  O      -3.703215      2.537933     -0.729288
  C      -4.358332      0.309477      2.031493
  C      -4.021789     -0.957908      2.581229
  C      -4.471950     -1.197053      3.889765
  O      -4.325062     -2.265375      4.570581
  C      -6.343260     -3.884576      3.226316
  C      -6.935550     -3.371770      4.403285
  C      -8.153576     -2.689782      4.423871
  C      -8.581807     -2.197891      5.760743
  O      -9.498611     -1.411075      5.995121
  C      -8.872609     -2.494814      3.219841
  C     -10.212923     -1.856294      3.133875
  O     -10.753199     -1.633022      2.067520
  C      -8.284960     -2.967282      2.045148
  C      -7.043999     -3.620391      2.001374
  C      -6.502750     -3.788505      0.640758
  O      -5.357021     -4.090514      0.330593
  C      -1.977784     -5.405215      6.802471
  C      -0.813399     -5.989214      7.406665
  C      -0.504329     -5.830174      8.749019
  C       0.747455     -6.509092      9.244271
  O       1.733692     -6.618010      8.539289
  C      -1.373891     -5.111677      9.615310
  C      -1.024100     -4.819361     11.010139
  O       0.072566     -4.995766     11.500861
  C      -2.552121     -4.602790      9.076205
  C      -2.861429     -4.707964      7.705036
  C      -4.142230     -4.302721      7.244274
  O      -4.494554     -4.279509      6.039083
  H      -2.357333     -2.167210     -0.204252
  H      -3.593843      0.568366     -2.056000
  H      -4.887915      2.673763      0.955389
  H      -4.918569      1.016316      2.660762
  H      -5.035330     -0.390143      4.394071
  H      -6.426092     -3.562379      5.342030
  H      -7.959569     -2.619829      6.590473
  H     -10.710815     -1.614088      4.094428
  H      -8.820608     -2.785822      1.111615
  H      -7.242578     -3.536431     -0.151562
  H      -0.104300     -6.557732      6.809248
  H       0.712178     -6.977842     10.276920
  H      -1.861833     -4.390424     11.611601
  H      -3.257007     -4.085715      9.727982
  H      -4.907555     -4.055210      7.999220
  N      -1.745485     -3.013597      4.661418
  N      -0.615177     -3.130065      5.534275
  H      -0.547420     -2.275407      6.101620
  H       0.257945     -3.186269      4.969494
  H      -0.631788     -3.948030      6.185809
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.889534643349
  N      -2.864967     -3.126661      2.270995
  C      -2.038176     -3.914210      1.349568
  C      -1.604497     -5.205924      2.001564
  N      -2.728395     -5.746959      2.810991
  C      -3.868245     -6.128178      1.919809
  C      -5.168536     -5.942293      2.668129
  N      -5.167348     -4.633013      3.327985
  Mo     -3.288906     -4.045803      4.201731
  N      -2.251446     -5.549927      5.478612
  C      -1.471799     -6.547229      4.743786
  C      -2.298113     -6.955941      3.561370
  H      -1.282008     -7.436310      5.364887
  H      -0.486684     -6.150607      4.433301
  H      -3.205776     -7.462799      3.915740
  H      -1.757040     -7.633311      2.881888
  H      -6.009725     -6.055624      1.969761
  H      -5.299272     -6.723112      3.444179
  H      -3.877425     -5.464115      1.050565
  H      -3.717064     -7.167689      1.580033
  H      -1.139025     -3.346624      1.057434
  H      -2.603716     -4.120229      0.423523
  H      -0.755080     -5.041483      2.675093
  H      -1.308240     -5.945757      1.240805
  C      -3.242945     -1.926984      1.822649
  C      -2.919140     -1.484922      0.493723
  C      -3.278863     -0.252941      0.002353
  C      -2.965064      0.013978     -1.439232
  O      -1.940083     -0.423395     -1.961824
  C      -3.994357      0.683475      0.816548
  C      -4.272225      2.053221      0.392414
  O      -3.839761      2.564623     -0.619322
  C      -4.344667      0.287838      2.085630
  C      -4.004992     -0.979708      2.613604
  C      -4.451038     -1.229086      3.915050
  O      -4.317816     -2.294328      4.581738
  C      -6.331826     -3.894293      3.207162
  C      -6.915480     -3.371358      4.380729
  C      -8.112898     -2.668455      4.391669
  C      -8.514106     -2.147686      5.724192
  O      -9.359318     -1.319872      5.946066
  C      -8.831098     -2.475603      3.182177
  C     -10.158836     -1.824792      3.085132
  O     -10.686641     -1.587954      2.012315
  C      -8.260095     -2.967163      2.012035
  C      -7.030902     -3.631667      1.975712
  C      -6.505946     -3.809924      0.611953
  O      -5.378103     -4.129309      0.296453
  C      -1.989410     -5.434076      6.793723
  C      -0.823590     -6.008857      7.404072
  C      -0.517688     -5.805814      8.731269
  C       0.740036     -6.439492      9.223370
  O       1.716673     -6.570946      8.511564
  C      -1.391033     -5.059804      9.584982
  C      -1.040005     -4.723727     10.962920
  O       0.063570     -4.890816     11.440106
  C      -2.570639     -4.576383      9.050777
  C      -2.876696     -4.719647      7.689445
  C      -4.152832     -4.323012      7.232431
  O      -4.502535     -4.300966      6.030607
  H      -2.398861     -2.142229     -0.193970
  H      -3.736700      0.566181     -2.015434
  H      -4.911036      2.625639      1.082179
  H      -4.891912      0.979505      2.726757
  H      -5.009657     -0.430179      4.428997
  H      -6.405883     -3.559283      5.325026
  H      -7.898006     -2.563995      6.564146
  H     -10.632161     -1.537805      4.042073
  H      -8.795951     -2.788135      1.073398
  H      -7.251239     -3.563940     -0.178352
  H      -0.107709     -6.584546      6.816205
  H       0.712967     -6.790370     10.242093
  H      -1.874070     -4.268904     11.564893
  H      -3.277502     -4.038775      9.694336
  H      -4.921606     -4.063144      7.983877
  N      -1.748571     -3.050523      4.692060
  N      -0.596006     -3.206866      5.593146
  H      -0.500818     -2.382672      6.207206
  H       0.292175     -3.221909      5.037515
  H      -0.619011     -4.080247      6.215780
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.892024318396
  N      -2.847277     -3.113513      2.262177
  C      -2.024506     -3.911390      1.344650
  C      -1.603134     -5.202249      2.005847
  N      -2.735393     -5.724018      2.819378
  C      -3.882974     -6.097692      1.932766
  C      -5.173969     -5.906584      2.685100
  N      -5.162999     -4.599229      3.343828
  Mo     -3.275425     -4.013754      4.202687
  N      -2.246297     -5.525427      5.483006
  C      -1.478259     -6.530798      4.750959
  C      -2.316919     -6.934955      3.573622
  H      -1.295516     -7.418974      5.373287
  H      -0.488353     -6.149239      4.438076
  H      -3.228726     -7.429714      3.932365
  H      -1.784628     -7.622815      2.897543
  H      -6.019319     -6.019400      1.991018
  H      -5.302705     -6.683884      3.460753
  H      -3.895517     -5.437908      1.067210
  H      -3.741732     -7.133042      1.593425
  H      -1.121670     -3.355346      1.049081
  H      -2.585643     -4.117476      0.421809
  H      -0.751639     -5.041164      2.676246
  H      -1.313253     -5.950296      1.250137
  C      -3.215466     -1.910128      1.804652
  C      -2.882608     -1.472393      0.475236
  C      -3.228738     -0.240319     -0.021816
  C      -2.913848      0.020604     -1.463631
  O      -1.896251     -0.403453     -1.986812
  C      -3.938811      0.699760      0.783055
  C      -4.196683      2.068366      0.346355
  O      -3.732335      2.578019     -0.652445
  C      -4.299147      0.310842      2.052008
  C      -3.972138     -0.954149      2.587129
  C      -4.420951     -1.192811      3.891325
  O      -4.294044     -2.253246      4.564860
  C      -6.341043     -3.875112      3.227876
  C      -6.931644     -3.347118      4.395631
  C      -8.156669     -2.676477      4.400386
  C      -8.566516     -2.154026      5.729612
  O      -9.485509     -1.380012      5.948450
  C      -8.898420     -2.525684      3.188696
  C     -10.261848     -1.922345      3.082916
  O     -10.843064     -1.756671      2.001229
  C      -8.315162     -3.018851      2.024701
  C      -7.058047     -3.647210      1.995661
  C      -6.529657     -3.834834      0.633044
  O      -5.372340     -4.109134      0.315897
  C      -1.976887     -5.416432      6.802747
  C      -0.820200     -6.014237      7.408251
  C      -0.506943     -5.840728      8.743673
  C       0.740796     -6.521645      9.232581
  O       1.724664     -6.649480      8.520173
  C      -1.367572     -5.097200      9.609324
  C      -1.011318     -4.799179     11.001873
  O       0.107730     -4.981358     11.486991
  C      -2.539983     -4.582894      9.071930
  C      -2.849470     -4.698343      7.704896
  C      -4.125011     -4.274529      7.246190
  O      -4.481639     -4.244332      6.043500
  H      -2.366278     -2.130806     -0.206818
  H      -3.694596      0.574748     -2.046198
  H      -4.844424      2.659894      1.037262
  H      -4.841720      1.007133      2.688989
  H      -4.968460     -0.388061      4.396285
  H      -6.408637     -3.508954      5.342480
  H      -7.939476     -2.556040      6.573171
  H     -10.755087     -1.652900      4.037881
  H      -8.865241     -2.871831      1.084601
  H      -7.297141     -3.625153     -0.159807
  H      -0.118282     -6.596127      6.812453
  H       0.700042     -6.955944     10.260886
  H      -1.826814     -4.356857     11.609487
  H      -3.240191     -4.045816      9.720186
  H      -4.886469     -4.006011      8.002807
  N      -1.738953     -3.021140      4.686004
  N      -0.615242     -3.143381      5.551608
  H      -0.539316     -2.290301      6.126488
  H       0.250786     -3.209194      4.988662
  H      -0.635260     -3.963494      6.200330
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.890073501419
  N      -2.860246     -3.116857      2.270107
  C      -2.024818     -3.904592      1.355052
  C      -1.600344     -5.194805      2.014692
  N      -2.734169     -5.724708      2.822264
  C      -3.876007     -6.098295      1.925783
  C      -5.172412     -5.922933      2.674547
  N      -5.173961     -4.620420      3.347386
  Mo     -3.293051     -4.021168      4.211641
  N      -2.250814     -5.530418      5.487581
  C      -1.479804     -6.531784      4.753702
  C      -2.311913     -6.936000      3.573941
  H      -1.297432     -7.422937      5.373226
  H      -0.490315     -6.144099      4.445045
  H      -3.222021     -7.436318      3.930611
  H      -1.775689     -7.618986      2.895433
  H      -6.013258     -6.033984      1.974620
  H      -5.301658     -6.708964      3.442855
  H      -3.886602     -5.427496      1.065419
  H      -3.726944     -7.131992      1.575476
  H      -1.123180     -3.337823      1.068057
  H      -2.581169     -4.111011      0.425911
  H      -0.752234     -5.031687      2.691471
  H      -1.303524     -5.939681      1.257811
  C      -3.245382     -1.922245      1.803405
  C      -2.888238     -1.499075      0.473081
  C      -3.244528     -0.274675     -0.044366
  C      -2.875963     -0.014081     -1.478898
  O      -1.867807     -0.437862     -1.987280
  C      -4.010083      0.667533      0.734802
  C      -4.280530      2.031605      0.248336
  O      -3.746942      2.506093     -0.764490
  C      -4.402566      0.290403      2.006976
  C      -4.043528     -0.968986      2.568288
  C      -4.496053     -1.206858      3.876273
  O      -4.339283     -2.271826      4.564093
  C      -6.350771     -3.894516      3.240512
  C      -6.964189     -3.401962      4.416301
  C      -8.173160     -2.709843      4.429823
  C      -8.621649     -2.237083      5.766233
  O      -9.491519     -1.423243      6.003712
  C      -8.854253     -2.479392      3.218759
  C     -10.171897     -1.814661      3.119132
  O     -10.660262     -1.542709      2.049144
  C      -8.245675     -2.935483      2.046611
  C      -7.016827     -3.602318      2.011726
  C      -6.435611     -3.741114      0.660978
  O      -5.279573     -4.032746      0.369243
  C      -1.980195     -5.423285      6.806268
  C      -0.815405     -6.013913      7.403275
  C      -0.498863     -5.848848      8.739982
  C       0.756424     -6.528895      9.222488
  O       1.743956     -6.643631      8.514163
  C      -1.361635     -5.112771      9.610033
  C      -0.998928     -4.810653     10.999891
  O       0.116821     -5.009744     11.481557
  C      -2.540403     -4.599275      9.079676
  C      -2.856937     -4.713654      7.713327
  C      -4.136928     -4.295257      7.259729
  O      -4.492744     -4.266387      6.056246
  H      -2.323685     -2.163530     -0.191353
  H      -3.631558      0.531283     -2.073995
  H      -4.991607      2.647316      0.891935
  H      -4.987876      0.991787      2.624777
  H      -5.074235     -0.403023      4.373892
  H      -6.476746     -3.610465      5.356613
  H      -8.027289     -2.673726      6.591137
  H     -10.687170     -1.575592      4.071286
  H      -8.748154     -2.724033      1.109174
  H      -7.147636     -3.460354     -0.140849
  H      -0.111133     -6.585848      6.800632
  H       0.728474     -6.965804     10.256563
  H      -1.823950     -4.359542     11.612299
  H      -3.239719     -4.066808      9.733639
  H      -4.898698     -4.040931      8.018238
  N      -1.767465     -3.012468      4.708020
  N      -0.617968     -3.126617      5.569797
  H      -0.525430     -2.285939      6.165811
  H       0.213755     -3.149780      4.995767
  H      -0.602602     -3.953445      6.182827
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.893450192456
  N      -2.850737     -3.111807      2.263497
  C      -2.015924     -3.902220      1.349742
  C      -1.596572     -5.193446      2.009187
  N      -2.732932     -5.719011      2.814288
  C      -3.874509     -6.091489      1.919120
  C      -5.170722     -5.914944      2.670509
  N      -5.168607     -4.611102      3.340669
  Mo     -3.286777     -4.015482      4.200654
  N      -2.255224     -5.526992      5.479603
  C      -1.484992     -6.530558      4.747970
  C      -2.316064     -6.931890      3.566030
  H      -1.306082     -7.421147      5.367540
  H      -0.494189     -6.146785      4.441848
  H      -3.228098     -7.429365      3.919956
  H      -1.780736     -7.615444      2.888527
  H      -6.013728     -6.025559      1.972805
  H      -5.298560     -6.700959      3.439971
  H      -3.886566     -5.420771      1.058574
  H      -3.724824     -7.125123      1.569005
  H      -1.112498     -3.339231      1.064820
  H      -2.570482     -4.107492      0.419583
  H      -0.750185     -5.032019      2.687577
  H      -1.299962     -5.939896      1.254118
  C      -3.226318     -1.913698      1.798888
  C      -2.870855     -1.484278      0.471291
  C      -3.215072     -0.255531     -0.039159
  C      -2.851274      0.007397     -1.473606
  O      -1.822519     -0.419187     -1.977527
  C      -3.956304      0.687100      0.748665
  C      -4.212340      2.054778      0.287853
  O      -3.719018      2.542991     -0.725408
  C      -4.342194      0.304433      2.017703
  C      -4.006195     -0.957868      2.567611
  C      -4.464939     -1.195539      3.871549
  O      -4.323371     -2.257112      4.551607
  C      -6.347053     -3.885811      3.235009
  C      -6.938304     -3.378197      4.412430
  C      -8.160442     -2.704770      4.432626
  C      -8.577969     -2.208816      5.770235
  O      -9.477295     -1.421563      6.004701
  C      -8.890817     -2.522219      3.228073
  C     -10.242189     -1.902501      3.140086
  O     -10.788377     -1.677897      2.069582
  C      -8.305207     -2.991849      2.053464
  C      -7.055975     -3.629908      2.009793
  C      -6.523238     -3.795260      0.646675
  O      -5.378945     -4.088974      0.331164
  C      -1.986043     -5.418124      6.798479
  C      -0.828316     -6.013276      7.401582
  C      -0.513285     -5.841864      8.737516
  C       0.736241     -6.507951      9.221249
  O       1.711909     -6.641785      8.503892
  C      -1.371585     -5.105836      9.604756
  C      -1.013188     -4.806292     10.995147
  O       0.090454     -5.001997     11.480683
  C      -2.544170     -4.592089      9.070356
  C      -2.857214     -4.703813      7.702369
  C      -4.130707     -4.277931      7.245872
  O      -4.486847     -4.247307      6.042521
  H      -2.323492     -2.146086     -0.198746
  H      -3.592717      0.556667     -2.062889
  H      -4.885890      2.654559      0.950703
  H      -4.907133      1.004351      2.642472
  H      -5.031547     -0.391711      4.371348
  H      -6.421160     -3.560726      5.352340
  H      -7.923953     -2.605660      6.604353
  H     -10.724121     -1.635741      4.100743
  H      -8.848528     -2.819697      1.119288
  H      -7.275764     -3.558897     -0.143205
  H      -0.125658     -6.587649      6.803505
  H       0.706088     -6.909356     10.248606
  H      -1.839893     -4.357219     11.601076
  H      -3.240784     -4.061364      9.721799
  H      -4.889124     -4.010720      8.002068
  N      -1.762024     -3.007596      4.706291
  N      -0.626240     -3.134315      5.575332
  H      -0.544656     -2.289559      6.158257
  H       0.241109     -3.185543      5.006886
  H      -0.639962     -3.964298      6.214324
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.890073268851
  N      -2.820351     -3.104457      2.271089
  C      -1.983945     -3.896904      1.361792
  C      -1.572713     -5.191554      2.022111
  N      -2.715108     -5.713607      2.818036
  C      -3.852856     -6.074752      1.914778
  C      -5.152850     -5.896473      2.659409
  N      -5.147432     -4.597114      3.337900
  Mo     -3.270403     -4.009727      4.206176
  N      -2.244400     -5.530854      5.486711
  C      -1.483657     -6.543587      4.756539
  C      -2.313922     -6.932574      3.569385
  H      -1.318363     -7.436514      5.377584
  H      -0.486797     -6.171849      4.454810
  H      -3.233510     -7.422038      3.917654
  H      -1.782060     -7.620693      2.893321
  H      -5.990891     -5.999052      1.956253
  H      -5.290170     -6.685755      3.422731
  H      -3.857715     -5.397524      1.059133
  H      -3.706725     -7.106372      1.557774
  H      -1.076481     -3.337855      1.083442
  H      -2.531622     -4.099470      0.427058
  H      -0.728546     -5.036494      2.703381
  H      -1.276012     -5.936877      1.266369
  C      -3.205895     -1.911491      1.801807
  C      -2.887230     -1.485623      0.468644
  C      -3.282581     -0.270741     -0.050265
  C      -3.013061     -0.037346     -1.500291
  O      -1.993434     -0.453740     -2.008463
  C      -4.015736      0.668309      0.739029
  C      -4.332143      2.022594      0.280541
  O      -3.918603      2.521065     -0.738341
  C      -4.350897      0.291886      2.015557
  C      -3.987838     -0.961020      2.569196
  C      -4.433137     -1.194530      3.874358
  O      -4.295663     -2.249912      4.555212
  C      -6.320622     -3.867856      3.227996
  C      -6.913928     -3.360975      4.403480
  C      -8.121777     -2.672493      4.417704
  C      -8.544356     -2.181778      5.755546
  O      -9.462197     -1.411229      5.987306
  C      -8.835236     -2.472359      3.206277
  C     -10.171205     -1.833881      3.107786
  O     -10.726273     -1.633599      2.031028
  C      -8.248890     -2.942202      2.033653
  C      -7.013143     -3.594789      1.996637
  C      -6.470833     -3.748250      0.634575
  O      -5.324996     -4.034926      0.323346
  C      -1.980157     -5.426604      6.805636
  C      -0.825581     -6.034366      7.416964
  C      -0.517120     -5.867957      8.754236
  C       0.724149     -6.579414      9.256368
  O       1.712338     -6.714555      8.556651
  C      -1.379015     -5.113711      9.613165
  C      -1.031523     -4.808557     11.001203
  O       0.066574     -4.960674     11.479524
  C      -2.548037     -4.589917      9.071890
  C      -2.854394     -4.704157      7.704882
  C      -4.123731     -4.271049      7.246039
  O      -4.476969     -4.235766      6.044641
  H      -2.359805     -2.145946     -0.203649
  H      -3.854466      0.467227     -2.109107
  H      -4.983525      2.602956      0.957828
  H      -4.914687      0.985489      2.640373
  H      -4.993632     -0.390350      4.372310
  H      -6.405838     -3.552096      5.347448
  H      -7.971090     -2.630476      6.585085
  H     -10.678325     -1.595791      4.063794
  H      -8.777652     -2.754405      1.093832
  H      -7.212040     -3.496577     -0.158242
  H      -0.122957     -6.625690      6.826503
  H       0.681890     -7.020103     10.294069
  H      -1.856695     -4.354194     11.598385
  H      -3.247795     -4.044405      9.716024
  H      -4.885197     -4.000627      8.000614
  N      -1.752094     -3.016527      4.735433
  N      -0.607941     -3.156428      5.606984
  H      -0.517807     -2.326739      6.212509
  H       0.259368     -3.186635      5.043683
  H      -0.623429     -4.010812      6.227043
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.893528638021
  N      -2.839870     -3.112177      2.265183
  C      -1.998138     -3.903581      1.359263
  C      -1.591050     -5.198604      2.020196
  N      -2.736457     -5.718907      2.814764
  C      -3.875220     -6.077639      1.911148
  C      -5.171977     -5.907177      2.661386
  N      -5.169367     -4.610102      3.344390
  Mo     -3.288415     -4.014221      4.203689
  N      -2.260768     -5.535514      5.480949
  C      -1.501189     -6.548366      4.749508
  C      -2.334890     -6.938150      3.565080
  H      -1.334130     -7.441476      5.370083
  H      -0.504912     -6.176460      4.445429
  H      -3.253573     -7.427029      3.915221
  H      -1.804980     -7.626368      2.887277
  H      -6.013135     -6.009488      1.960981
  H      -5.303622     -6.700355      3.422207
  H      -3.884235     -5.395582      1.059277
  H      -3.726847     -7.107016      1.548348
  H      -1.088789     -3.343828      1.085964
  H      -2.541383     -4.104464      0.422001
  H      -0.748125     -5.044921      2.704156
  H      -1.293690     -5.944574      1.265298
  C      -3.216594     -1.916361      1.795638
  C      -2.857704     -1.482978      0.470915
  C      -3.210181     -0.258720     -0.040738
  C      -2.853888      0.000914     -1.475575
  O      -1.817195     -0.406291     -1.974545
  C      -3.959372      0.676562      0.742542
  C      -4.227853      2.038742      0.284961
  O      -3.724157      2.542712     -0.707244
  C      -4.344370      0.291778      2.008341
  C      -4.004469     -0.965635      2.558431
  C      -4.464773     -1.202146      3.860274
  O      -4.323403     -2.258390      4.542546
  C      -6.351322     -3.889637      3.243501
  C      -6.949889     -3.393505      4.422293
  C      -8.168496     -2.717871      4.441325
  C      -8.593579     -2.235838      5.782011
  O      -9.498664     -1.457501      6.020257
  C      -8.886561     -2.519812      3.232349
  C     -10.230796     -1.892500      3.137855
  O     -10.782545     -1.680335      2.061926
  C      -8.294878     -2.979624      2.057095
  C      -7.049281     -3.619820      2.015500
  C      -6.502350     -3.762984      0.652143
  O      -5.345204     -4.028275      0.337650
  C      -1.988230     -5.425787      6.797568
  C      -0.831424     -6.023589      7.397962
  C      -0.512024     -5.838740      8.726967
  C       0.735877     -6.518625      9.208470
  O       1.710999     -6.667884      8.490143
  C      -1.365016     -5.080684      9.592447
  C      -1.001371     -4.768972     10.977726
  O       0.118337     -4.968642     11.458319
  C      -2.536167     -4.566932      9.063138
  C      -2.852841     -4.695419      7.701737
  C      -4.123749     -4.263485      7.251454
  O      -4.483413     -4.231774      6.050789
  H      -2.306066     -2.138159     -0.195358
  H      -3.618387      0.534789     -2.074642
  H      -4.897826      2.631271      0.954904
  H      -4.913783      0.985725      2.630177
  H      -5.030201     -0.400214      4.357050
  H      -6.437469     -3.582239      5.363903
  H      -7.993677     -2.668834      6.609356
  H     -10.738286     -1.655891      4.094511
  H      -8.826652     -2.793475      1.119637
  H      -7.250817     -3.516758     -0.139407
  H      -0.132618     -6.611305      6.801093
  H       0.704525     -6.926897     10.235704
  H      -1.811572     -4.310464     11.587974
  H      -3.229163     -4.016745      9.712360
  H      -4.879356     -3.984897      8.010808
  N      -1.772684     -3.011743      4.731542
  N      -0.630852     -3.138849      5.590566
  H      -0.536016     -2.296877      6.182458
  H       0.225996     -3.184700      5.018083
  H      -0.637167     -3.975530      6.219183
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.891283666497
  N      -2.831913     -3.091395      2.263721
  C      -1.987422     -3.881808      1.358066
  C      -1.577761     -5.173431      2.021730
  N      -2.723238     -5.691284      2.818740
  C      -3.862288     -6.057884      1.918516
  C      -5.159356     -5.891636      2.668537
  N      -5.159952     -4.592408      3.347576
  Mo     -3.280405     -3.987636      4.202797
  N      -2.252736     -5.505042      5.482885
  C      -1.488881     -6.514269      4.753112
  C      -2.318244     -6.907800      3.569151
  H      -1.320859     -7.407473      5.371678
  H      -0.492803     -6.139360      4.452772
  H      -3.234495     -7.399055      3.919274
  H      -1.785729     -7.593783      2.892124
  H      -6.001325     -5.999945      1.968935
  H      -5.286846     -6.682727      3.431257
  H      -3.875132     -5.380481      1.065966
  H      -3.710019     -7.086385      1.559716
  H      -1.081470     -3.319254      1.082612
  H      -2.531002     -4.087321      0.422235
  H      -0.736063     -5.013932      2.706462
  H      -1.277897     -5.923198      1.270635
  C      -3.215568     -1.899740      1.783705
  C      -2.849962     -1.482229      0.454746
  C      -3.206553     -0.262876     -0.075724
  C      -2.835124     -0.011363     -1.510673
  O      -1.804906     -0.433629     -2.001561
  C      -3.971508      0.681665      0.690713
  C      -4.240974      2.041092      0.199357
  O      -3.761657      2.504895     -0.834595
  C      -4.365140      0.311829      1.963267
  C      -4.013912     -0.941296      2.533882
  C      -4.475384     -1.168376      3.840038
  O      -4.323474     -2.224420      4.531562
  C      -6.346175     -3.876581      3.248682
  C      -6.937951     -3.375196      4.426841
  C      -8.169194     -2.714080      4.450221
  C      -8.580609     -2.217407      5.787910
  O      -9.463397     -1.425540      6.022950
  C      -8.909308     -2.541299      3.248618
  C     -10.268297     -1.934501      3.164570
  O     -10.793153     -1.678521      2.098021
  C      -8.321884     -3.004863      2.072936
  C      -7.062826     -3.628643      2.026847
  C      -6.531572     -3.792291      0.665134
  O      -5.386336     -4.082498      0.351709
  C      -1.983711     -5.407328      6.804090
  C      -0.833354     -6.027142      7.406553
  C      -0.517273     -5.892440      8.752246
  C       0.722212     -6.589322      9.236497
  O       1.700944     -6.687424      8.519476
  C      -1.367752     -5.170333      9.628850
  C      -1.008396     -4.908736     11.030309
  O       0.084310     -5.109233     11.516887
  C      -2.533600     -4.623306      9.090339
  C      -2.847394     -4.697938      7.713403
  C      -4.116320     -4.242349      7.254111
  O      -4.473457     -4.201679      6.049823
  H      -2.284729     -2.146381     -0.201527
  H      -3.594896      0.514230     -2.118314
  H      -4.961585      2.646747      0.830472
  H      -4.947431      1.015222      2.573763
  H      -5.052888     -0.361351      4.329243
  H      -6.412975     -3.549870      5.364438
  H      -7.873784     -2.577479      6.623573
  H     -10.728401     -1.643115      4.126471
  H      -8.871933     -2.839864      1.141051
  H      -7.292761     -3.573667     -0.124912
  H      -0.138183     -6.598814      6.803438
  H       0.685854     -7.014092     10.270062
  H      -1.837822     -4.471677     11.638983
  H      -3.224268     -4.100427      9.746708
  H      -4.869765     -3.971046      8.010592
  N      -1.771169     -2.970556      4.734582
  N      -0.632971     -3.098347      5.593346
  H      -0.553389     -2.257212      6.178516
  H       0.227609     -3.149573      5.020581
  H      -0.643404     -3.927956      6.226567
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.893927923486
  N      -2.826260     -3.101429      2.265196
  C      -1.981643     -3.892032      1.361620
  C      -1.580810     -5.188048      2.022933
  N      -2.730896     -5.703478      2.813641
  C      -3.868463     -6.058240      1.906773
  C      -5.166177     -5.890685      2.655740
  N      -5.163080     -4.596151      3.343706
  Mo     -3.284053     -3.999699      4.201774
  N      -2.261028     -5.525539      5.479937
  C      -1.505135     -6.541186      4.750207
  C      -2.336085     -6.925499      3.562757
  H      -1.345413     -7.436194      5.369180
  H      -0.506006     -6.174116      4.451497
  H      -3.257234     -7.411616      3.909752
  H      -1.807074     -7.614127      2.885100
  H      -6.006186     -5.990167      1.953691
  H      -5.299432     -6.686333      3.413332
  H      -3.876481     -5.372419      1.058286
  H      -3.719807     -7.085839      1.539440
  H      -1.071190     -3.332400      1.092722
  H      -2.521467     -4.091525      0.421954
  H      -0.740359     -5.036111      2.710358
  H      -1.282497     -5.935824      1.269947
  C      -3.204856     -1.908699      1.788275
  C      -2.840735     -1.484834      0.462163
  C      -3.199029     -0.265440     -0.063157
  C      -2.834931     -0.013587     -1.497804
  O      -1.795875     -0.423775     -1.985580
  C      -3.958211      0.674580      0.707771
  C      -4.231108      2.033753      0.231077
  O      -3.747412      2.516605     -0.785331
  C      -4.346428      0.299142      1.977236
  C      -4.000770     -0.954490      2.540681
  C      -4.465799     -1.185102      3.843781
  O      -4.321157     -2.239617      4.531212
  C      -6.345248     -3.875685      3.249016
  C      -6.942890     -3.388358      4.431614
  C      -8.173609     -2.728224      4.459372
  C      -8.608121     -2.264688      5.803877
  O      -9.547167     -1.515137      6.050676
  C      -8.900388     -2.533445      3.256381
  C     -10.258022     -1.924718      3.173879
  O     -10.806463     -1.697820      2.105981
  C      -8.303127     -2.976236      2.076064
  C      -7.048713     -3.603973      2.026290
  C      -6.505443     -3.741626      0.662867
  O      -5.356160     -4.017955      0.348405
  C      -1.989739     -5.421975      6.798445
  C      -0.837904     -6.036719      7.401456
  C      -0.518575     -5.867777      8.735603
  C       0.724418     -6.556478      9.218285
  O       1.697648     -6.717515      8.502189
  C      -1.366798     -5.111385      9.602169
  C      -1.002557     -4.808701     10.989167
  O       0.102299     -5.011238     11.468943
  C      -2.534203     -4.579270      9.069438
  C      -2.851218     -4.691157      7.703385
  C      -4.119360     -4.243120      7.250672
  O      -4.478009     -4.207652      6.049254
  H      -2.279816     -2.144438     -0.196343
  H      -3.596532      0.509471     -2.106451
  H      -4.913486      2.631441      0.882580
  H      -4.924736      0.997591      2.590528
  H      -5.039673     -0.380906      4.334724
  H      -6.427193     -3.579535      5.368925
  H      -7.953483     -2.667256      6.630176
  H     -10.754824     -1.688729      4.135664
  H      -8.842482     -2.792077      1.143285
  H      -7.252311     -3.493234     -0.126347
  H      -0.142410     -6.624004      6.803766
  H       0.694713     -6.951018     10.248557
  H      -1.823173     -4.334258     11.594036
  H      -3.223444     -4.031584      9.720016
  H      -4.872460     -3.960761      8.008824
  N      -1.776645     -2.992073      4.745280
  N      -0.631240     -3.126785      5.603233
  H      -0.538590     -2.292708      6.202162
  H       0.224235     -3.164744      5.029673
  H      -0.637400     -3.969252      6.222284
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.889931444625
  N      -2.841055     -3.111571      2.264750
  C      -1.986365     -3.899621      1.366305
  C      -1.574769     -5.191310      2.030037
  N      -2.722074     -5.716812      2.816753
  C      -3.856049     -6.076733      1.909032
  C      -5.157297     -5.921125      2.658033
  N      -5.163604     -4.626911      3.350287
  Mo     -3.286782     -4.016915      4.204280
  N      -2.255431     -5.530442      5.481465
  C      -1.488292     -6.540995      4.750608
  C      -2.317548     -6.933965      3.565680
  H      -1.319570     -7.433108      5.371819
  H      -0.491992     -6.165915      4.447842
  H      -3.233405     -7.427108      3.912835
  H      -1.782968     -7.617768      2.887451
  H      -5.997405     -6.023246      1.956209
  H      -5.285873     -6.721902      3.411658
  H      -3.868156     -5.387971      1.063968
  H      -3.698318     -7.101755      1.538784
  H      -1.078996     -3.334211      1.100222
  H      -2.519535     -4.106830      0.425436
  H      -0.736714     -5.032729      2.719255
  H      -1.269149     -5.936247      1.276993
  C      -3.232302     -1.920488      1.786314
  C      -2.881615     -1.488238      0.461456
  C      -3.253752     -0.270802     -0.057462
  C      -2.911138     -0.018782     -1.494726
  O      -1.874565     -0.422513     -1.991131
  C      -4.012233      0.659351      0.718763
  C      -4.308791      2.013924      0.260513
  O      -3.815696      2.531571     -0.722060
  C      -4.384862      0.276117      1.985253
  C      -4.028536     -0.973068      2.540897
  C      -4.483397     -1.206782      3.843523
  O      -4.331123     -2.257509      4.530046
  C      -6.348774     -3.908370      3.249211
  C      -6.945140     -3.414980      4.429392
  C      -8.132418     -2.708089      4.445846
  C      -8.532556     -2.210051      5.787177
  O      -9.358938     -1.384846      6.025626
  C      -8.832800     -2.483846      3.232682
  C     -10.144400     -1.817569      3.130980
  O     -10.683384     -1.589867      2.048051
  C      -8.259722     -2.958431      2.058481
  C      -7.039307     -3.624999      2.018452
  C      -6.502505     -3.769929      0.652378
  O      -5.359858     -4.060761      0.330805
  C      -1.987438     -5.419950      6.799169
  C      -0.838288     -6.007422      7.399579
  C      -0.525440     -5.835909      8.733052
  C       0.714527     -6.520310      9.215133
  O       1.689782     -6.659954      8.492948
  C      -1.379799     -5.103452      9.605780
  C      -1.030338     -4.817581     11.001679
  O       0.085407     -5.025673     11.499750
  C      -2.540801     -4.594340      9.072349
  C      -2.848126     -4.704599      7.706119
  C      -4.109363     -4.269762      7.253835
  O      -4.469817     -4.229070      6.052087
  H      -2.324490     -2.137961     -0.199968
  H      -3.677786      0.518507     -2.096422
  H      -4.968290      2.595897      0.939650
  H      -4.960980      0.965401      2.603009
  H      -5.054878     -0.407115      4.334409
  H      -6.440966     -3.613497      5.373999
  H      -7.975665     -2.661475      6.612138
  H     -10.643813     -1.561736      4.086570
  H      -8.779664     -2.755798      1.118290
  H      -7.246918     -3.506636     -0.134440
  H      -0.138515     -6.583531      6.801124
  H       0.672361     -6.976224     10.249161
  H      -1.833501     -4.410282     11.613891
  H      -3.235089     -4.062964      9.723749
  H      -4.859660     -3.990413      8.013064
  N      -1.790144     -2.994407      4.756034
  N      -0.656211     -3.109658      5.601032
  H      -0.572908     -2.261509      6.181945
  H       0.213260     -3.172884      5.024310
  H      -0.660675     -3.937382      6.244676
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.894222958672
  N      -2.824890     -3.097210      2.262644
  C      -1.973910     -3.888191      1.364804
  C      -1.576999     -5.184658      2.028180
  N      -2.730216     -5.698805      2.814084
  C      -3.866499     -6.049799      1.905111
  C      -5.164528     -5.889519      2.655881
  N      -5.164423     -4.596969      3.347867
  Mo     -3.285218     -3.993409      4.202208
  N      -2.261393     -5.520669      5.479243
  C      -1.508071     -6.539596      4.749941
  C      -2.340039     -6.921781      3.562954
  H      -1.351558     -7.434543      5.370167
  H      -0.507508     -6.176224      4.451042
  H      -3.262920     -7.405192      3.909117
  H      -1.812569     -7.612053      2.885446
  H      -6.005182     -5.988348      1.954371
  H      -5.295505     -6.688832      3.410340
  H      -3.876404     -5.358129      1.061044
  H      -3.715421     -7.074963      1.531627
  H      -1.061346     -3.328655      1.102432
  H      -2.506419     -4.087976      0.420767
  H      -0.738651     -5.034343      2.718269
  H      -1.276921     -5.932619      1.276056
  C      -3.203872     -1.906244      1.781530
  C      -2.830064     -1.480252      0.458520
  C      -3.187479     -0.262918     -0.068524
  C      -2.812813     -0.011568     -1.500684
  O      -1.768881     -0.417068     -1.982154
  C      -3.958603      0.672210      0.696290
  C      -4.236806      2.028419      0.220280
  O      -3.729305      2.522662     -0.778803
  C      -4.354654      0.295454      1.962659
  C      -4.006982     -0.954587      2.528431
  C      -4.474114     -1.183422      3.830352
  O      -4.326578     -2.234036      4.521082
  C      -6.352523     -3.883592      3.255812
  C      -6.948104     -3.396317      4.438373
  C      -8.175053     -2.732360      4.465638
  C      -8.591930     -2.253575      5.809305
  O      -9.492727     -1.477750      6.054104
  C      -8.906929     -2.541893      3.261946
  C     -10.262511     -1.931037      3.176722
  O     -10.819722     -1.715646      2.105338
  C      -8.317863     -2.992770      2.082571
  C      -7.061889     -3.617424      2.032768
  C      -6.521469     -3.751329      0.666876
  O      -5.360821     -4.000932      0.347093
  C      -1.989538     -5.418863      6.797261
  C      -0.838808     -6.036223      7.397998
  C      -0.518556     -5.871747      8.732220
  C       0.721939     -6.573569      9.214631
  O       1.694847     -6.714109      8.493954
  C      -1.365387     -5.115929      9.602208
  C      -1.002823     -4.823169     10.992519
  O       0.104724     -5.026144     11.474026
  C      -2.530843     -4.578408      9.070548
  C      -2.847850     -4.686032      7.704344
  C      -4.113376     -4.231208      7.253892
  O      -4.473863     -4.191870      6.053496
  H      -2.260785     -2.135525     -0.195271
  H      -3.579420      0.505225     -2.116611
  H      -4.938070      2.618777      0.866960
  H      -4.938691      0.990660      2.572136
  H      -5.048958     -0.380624      4.318264
  H      -6.424591     -3.579451      5.376321
  H      -7.968705     -2.673128      6.635087
  H     -10.755039     -1.686536      4.137797
  H      -8.860038     -2.811316      1.148779
  H      -7.282450     -3.519045     -0.121050
  H      -0.144956     -6.626192      6.798839
  H       0.688485     -6.983167     10.244453
  H      -1.816690     -4.366874     11.602567
  H      -3.218805     -4.028240      9.722297
  H      -4.864477     -3.944850      8.013528
  N      -1.786375     -2.981639      4.757817
  N      -0.636021     -3.116711      5.609170
  H      -0.539101     -2.282531      6.210342
  H       0.220009     -3.155432      5.032878
  H      -0.640887     -3.963510      6.227348
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.892775953208
  N      -2.818594     -3.100539      2.269477
  C      -1.963329     -3.887330      1.371409
  C      -1.565649     -5.182712      2.033493
  N      -2.722514     -5.698822      2.814335
  C      -3.856490     -6.048735      1.900854
  C      -5.156807     -5.889351      2.646409
  N      -5.157678     -4.601177      3.349158
  Mo     -3.282163     -4.000655      4.202302
  N      -2.261176     -5.526727      5.480075
  C      -1.504375     -6.542763      4.751399
  C      -2.331659     -6.923121      3.560675
  H      -1.349375     -7.439046      5.368865
  H      -0.502933     -6.177926      4.457551
  H      -3.253223     -7.410014      3.902590
  H      -1.800603     -7.608724      2.882238
  H      -5.994188     -5.982059      1.940787
  H      -5.292660     -6.693227      3.393750
  H      -3.863193     -5.357396      1.059422
  H      -3.704702     -7.072154      1.526225
  H      -1.052739     -3.324900      1.110818
  H      -2.493900     -4.088252      0.427870
  H      -0.730802     -5.030491      2.728331
  H      -1.260565     -5.929694      1.281967
  C      -3.207350     -1.911806      1.783648
  C      -2.849765     -1.495036      0.455406
  C      -3.225128     -0.283085     -0.082450
  C      -2.872078     -0.041392     -1.520013
  O      -1.829979     -0.451269     -2.001974
  C      -3.988099      0.658195      0.678870
  C      -4.280549      2.010821      0.189096
  O      -3.831653      2.486516     -0.841497
  C      -4.365494      0.290315      1.952865
  C      -4.009470     -0.956747      2.526381
  C      -4.473864     -1.183214      3.831426
  O      -4.322465     -2.234120      4.523298
  C      -6.339241     -3.878647      3.255805
  C      -6.944403     -3.407421      4.441932
  C      -8.166140     -2.738286      4.472554
  C      -8.616986     -2.302210      5.821625
  O      -9.569200     -1.565606      6.076665
  C      -8.869568     -2.508041      3.268204
  C     -10.206875     -1.873664      3.186840
  O     -10.725105     -1.606288      2.121555
  C      -8.265154     -2.934990      2.084926
  C      -7.027210     -3.582298      2.033379
  C      -6.482601     -3.714308      0.672073
  O      -5.358191     -4.037516      0.359296
  C      -1.991331     -5.425323      6.800222
  C      -0.846445     -6.039504      7.403018
  C      -0.527057     -5.872365      8.737521
  C       0.709536     -6.555176      9.215977
  O       1.677376     -6.746903      8.498566
  C      -1.370167     -5.125048      9.607763
  C      -1.009153     -4.834444     10.999276
  O       0.089705     -5.055301     11.488812
  C      -2.530985     -4.593706      9.074580
  C      -2.845826     -4.697121      7.706545
  C      -4.108155     -4.239423      7.252658
  O      -4.468330     -4.199325      6.050060
  H      -2.284900     -2.155160     -0.197250
  H      -3.620379      0.489132     -2.128464
  H      -4.946728      2.610975      0.843995
  H      -4.948788      0.989697      2.560462
  H      -5.053836     -0.378425      4.316116
  H      -6.445604     -3.621301      5.378911
  H      -7.947931     -2.703321      6.645470
  H     -10.713659     -1.652689      4.147989
  H      -8.788473     -2.726891      1.152279
  H      -7.205022     -3.425290     -0.114368
  H      -0.153588     -6.620352      6.803994
  H       0.677353     -6.959244     10.252296
  H      -1.831484     -4.357780     11.601104
  H      -3.216859     -4.053486      9.726808
  H      -4.855262     -3.949396      8.010939
  N      -1.791416     -2.978436      4.770996
  N      -0.652421     -3.104802      5.615673
  H      -0.572398     -2.272535      6.212540
  H       0.204844     -3.146811      5.037314
  H      -0.650115     -3.940176      6.236161
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.894577575847
  N      -2.814560     -3.093937      2.263927
  C      -1.956633     -3.883438      1.371221
  C      -1.566886     -5.181050      2.035548
  N      -2.727265     -5.691559      2.813319
  C      -3.860463     -6.035017      1.897486
  C      -5.160147     -5.881294      2.645895
  N      -5.161293     -4.594473      3.349772
  Mo     -3.284103     -3.988667      4.201555
  N      -2.264952     -5.520037      5.479033
  C      -1.516241     -6.543312      4.751335
  C      -2.346123     -6.918459      3.560634
  H      -1.368422     -7.440252      5.370690
  H      -0.511795     -6.186464      4.457473
  H      -3.272398     -7.398286      3.902338
  H      -1.819852     -7.609271      2.882985
  H      -5.998636     -5.973817      1.941206
  H      -5.293942     -6.687193      3.392450
  H      -3.868238     -5.335946      1.060014
  H      -3.708109     -7.056658      1.515235
  H      -1.041986     -3.323790      1.116832
  H      -2.481534     -4.081862      0.423005
  H      -0.732786     -5.033300      2.731664
  H      -1.263655     -5.929607      1.285162
  C      -3.197933     -1.905890      1.775675
  C      -2.821772     -1.484033      0.452645
  C      -3.188079     -0.271842     -0.083663
  C      -2.809464     -0.025112     -1.515167
  O      -1.760297     -0.425431     -1.988212
  C      -3.967799      0.662846      0.671833
  C      -4.255541      2.014259      0.185247
  O      -3.764581      2.501765     -0.822512
  C      -4.363597      0.290851      1.939386
  C      -4.009404     -0.954295      2.513347
  C      -4.479191     -1.179413      3.815330
  O      -4.327417     -2.226644      4.510077
  C      -6.350196     -3.881543      3.263387
  C      -6.948847     -3.407076      4.449902
  C      -8.176595     -2.746316      4.482317
  C      -8.603977     -2.289649      5.831030
  O      -9.526995     -1.535397      6.084554
  C      -8.902415     -2.541216      3.279577
  C     -10.255911     -1.928916      3.198724
  O     -10.802765     -1.693953      2.129627
  C      -8.307425     -2.975518      2.096097
  C      -7.054081     -3.601242      2.042037
  C      -6.511153     -3.722801      0.676184
  O      -5.359588     -3.988573      0.357004
  C      -1.992614     -5.418794      6.797082
  C      -0.846739     -6.040801      7.397822
  C      -0.525338     -5.878350      8.732107
  C       0.710358     -6.584245      9.212621
  O       1.679558     -6.750972      8.491390
  C      -1.366808     -5.120774      9.602976
  C      -1.004312     -4.831970     10.994083
  O       0.099589     -5.046865     11.479331
  C      -2.527629     -4.578882      9.071445
  C      -2.844931     -4.682887      7.704880
  C      -4.106013     -4.218756      7.255233
  O      -4.467500     -4.176722      6.054919
  H      -2.243832     -2.138432     -0.194729
  H      -3.571567      0.487338     -2.136789
  H      -4.950738      2.606958      0.829975
  H      -4.954912      0.986108      2.542755
  H      -5.060851     -0.376531      4.297671
  H      -6.430858     -3.601640      5.386475
  H      -7.955267     -2.697856      6.652750
  H     -10.751361     -1.694972      4.161320
  H      -8.845341     -2.782980      1.163551
  H      -7.261453     -3.470489     -0.110031
  H      -0.156295     -6.631563      6.798547
  H       0.677121     -6.987654     10.245105
  H      -1.817422     -4.368517     11.601301
  H      -3.211737     -4.028811      9.723854
  H      -4.852385     -3.926410      8.015390
  N      -1.795042     -2.972181      4.776504
  N      -0.643345     -3.107823      5.619999
  H      -0.546540     -2.277136      6.224091
  H       0.209468     -3.145201      5.039324
  H      -0.643608     -3.955198      6.233714
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.894639720160
  N      -2.805321     -3.087601      2.261402
  C      -1.935381     -3.875502      1.378161
  C      -1.557913     -5.175424      2.045277
  N      -2.728659     -5.678924      2.812334
  C      -3.857179     -6.011794      1.887306
  C      -5.158712     -5.871339      2.634870
  N      -5.163594     -4.591637      3.353154
  Mo     -3.286678     -3.977231      4.200925
  N      -2.273013     -5.516492      5.478587
  C      -1.532610     -6.546633      4.751559
  C      -2.362400     -6.911462      3.558103
  H      -1.396242     -7.446397      5.369892
  H      -0.523061     -6.200102      4.462168
  H      -3.294335     -7.383241      3.895728
  H      -1.840517     -7.605733      2.880483
  H      -5.995572     -5.958462      1.927207
  H      -5.292772     -6.686297      3.372088
  H      -3.864095     -5.299884      1.060172
  H      -3.701040     -7.027909      1.490355
  H      -1.015948     -3.316239      1.138114
  H      -2.446801     -4.070929      0.421242
  H      -0.729152     -5.032245      2.749066
  H      -1.251603     -5.925788      1.297903
  C      -3.188242     -1.902019      1.765284
  C      -2.797729     -1.480955      0.445756
  C      -3.162315     -0.271993     -0.097739
  C      -2.768472     -0.026466     -1.525503
  O      -1.705764     -0.412375     -1.982227
  C      -3.953329      0.660434      0.646150
  C      -4.237066      2.008596      0.150717
  O      -3.733375      2.492164     -0.854238
  C      -4.362440      0.290096      1.910324
  C      -4.010798     -0.951423      2.490861
  C      -4.490985     -1.173704      3.789933
  O      -4.336915     -2.216746      4.489252
  C      -6.357950     -3.884902      3.275156
  C      -6.958395     -3.423106      4.465774
  C      -8.189658     -2.769467      4.504247
  C      -8.616023     -2.323115      5.856746
  O      -9.537523     -1.575539      6.118154
  C      -8.917967     -2.559885      3.303781
  C     -10.275395     -1.955458      3.228380
  O     -10.828729     -1.723331      2.161181
  C      -8.322652     -2.982504      2.116393
  C      -7.065603     -3.599768      2.056491
  C      -6.524078     -3.707025      0.689018
  O      -5.370222     -3.959204      0.366796
  C      -1.996767     -5.417850      6.796761
  C      -0.854805     -6.052900      7.395652
  C      -0.528742     -5.896145      8.729996
  C       0.703231     -6.608103      9.205375
  O       1.669335     -6.773344      8.480646
  C      -1.361175     -5.130670      9.603335
  C      -0.991804     -4.843789     10.993165
  O       0.109831     -5.069072     11.474414
  C      -2.517793     -4.573051      9.073254
  C      -2.839576     -4.673231      7.707195
  C      -4.096758     -4.192727      7.261226
  O      -4.461815     -4.146533      6.062108
  H      -2.208637     -2.132536     -0.192966
  H      -3.529727      0.465522     -2.159484
  H      -4.951267      2.599821      0.779793
  H      -4.960751      0.984254      2.506301
  H      -5.079662     -0.372625      4.265456
  H      -6.436410     -3.618743      5.400209
  H      -7.983332     -2.746925      6.673472
  H     -10.770449     -1.729460      4.193206
  H      -8.863392     -2.786604      1.185812
  H      -7.278979     -3.457345     -0.094644
  H      -0.170423     -6.649054      6.794235
  H       0.671058     -7.009713     10.238864
  H      -1.801776     -4.350870     11.596725
  H      -3.194807     -4.013492      9.726869
  H      -4.836993     -3.889186      8.024133
  N      -1.809714     -2.957308      4.795368
  N      -0.654797     -3.093029      5.629050
  H      -0.551866     -2.258995      6.226850
  H       0.195288     -3.140634      5.041397
  H      -0.655687     -3.936543      6.247314
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.894874095143
  N      -2.792510     -3.078275      2.259082
  C      -1.915650     -3.867602      1.384577
  C      -1.550910     -5.171088      2.052076
  N      -2.728222     -5.668055      2.811431
  C      -3.854705     -5.991205      1.881541
  C      -5.157245     -5.856646      2.628610
  N      -5.161603     -4.581895      3.354458
  Mo     -3.285664     -3.961642      4.198636
  N      -2.274091     -5.503951      5.473726
  C      -1.545076     -6.545818      4.751141
  C      -2.375066     -6.903546      3.556769
  H      -1.421691     -7.444652      5.372589
  H      -0.531177     -6.212487      4.464302
  H      -3.311477     -7.367227      3.892190
  H      -1.857799     -7.602290      2.879966
  H      -5.993310     -5.938383      1.920045
  H      -5.292479     -6.675655      3.359932
  H      -3.860942     -5.270748      1.062637
  H      -3.698545     -7.002876      1.475004
  H      -0.992041     -3.310453      1.156676
  H      -2.416084     -4.059010      0.421526
  H      -0.725006     -5.034647      2.759492
  H      -1.245532     -5.922409      1.305421
  C      -3.172997     -1.896357      1.753788
  C      -2.769669     -1.480188      0.437157
  C      -3.134847     -0.276855     -0.117887
  C      -2.731278     -0.039828     -1.543766
  O      -1.660963     -0.423441     -1.985138
  C      -3.938449      0.654589      0.611509
  C      -4.223772      1.998907      0.105794
  O      -3.691806      2.483982     -0.890080
  C      -4.358289      0.289380      1.874557
  C      -4.006635     -0.946548      2.466074
  C      -4.496007     -1.164176      3.763362
  O      -4.339425     -2.202113      4.468995
  C      -6.360373     -3.880681      3.287704
  C      -6.959404     -3.431581      4.482921
  C      -8.199993     -2.791564      4.530851
  C      -8.628567     -2.362556      5.888059
  O      -9.557232     -1.626002      6.157669
  C      -8.936392     -2.580584      3.335302
  C     -10.302968     -1.990093      3.269554
  O     -10.863783     -1.758962      2.206806
  C      -8.339454     -2.986028      2.142863
  C      -7.074342     -3.590106      2.074117
  C      -6.535868     -3.682023      0.704534
  O      -5.377094     -3.915219      0.377882
  C      -2.000186     -5.411361      6.792702
  C      -0.861116     -6.050696      7.389500
  C      -0.536003     -5.900623      8.724251
  C       0.693609     -6.612436      9.195376
  O       1.654977     -6.771576      8.465564
  C      -1.367143     -5.141913      9.602055
  C      -1.001708     -4.866028     10.995209
  O       0.094680     -5.102442     11.481028
  C      -2.519533     -4.577669      9.073715
  C      -2.839870     -4.666446      7.705569
  C      -4.091623     -4.169630      7.260492
  O      -4.455947     -4.112742      6.061580
  H      -2.170049     -2.130931     -0.191268
  H      -3.494809      0.439862     -2.191316
  H      -4.943651      2.587177      0.724862
  H      -4.965324      0.983715      2.460632
  H      -5.091187     -0.364031      4.232100
  H      -6.429467     -3.626706      5.413279
  H      -7.985803     -2.781141      6.697068
  H     -10.798934     -1.781809      4.237650
  H      -8.885869     -2.787374      1.215859
  H      -7.298687     -3.435407     -0.075429
  H      -0.176807     -6.643264      6.786061
  H       0.662873     -7.017247     10.230328
  H      -1.810338     -4.398922     11.604861
  H      -3.194371     -4.018201      9.728862
  H      -4.829887     -3.861747      8.023618
  N      -1.824014     -2.935251      4.816613
  N      -0.653488     -3.080946      5.637757
  H      -0.544379     -2.263183      6.257593
  H       0.191943     -3.104536      5.044953
  H      -0.644847     -3.943726      6.232296
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.895137229371
  N      -2.772643     -3.068425      2.258834
  C      -1.882621     -3.858575      1.397813
  C      -1.532625     -5.166154      2.064498
  N      -2.719850     -5.658627      2.808172
  C      -3.841864     -5.967770      1.869561
  C      -5.147007     -5.841864      2.614738
  N      -5.152216     -4.576099      3.354744
  Mo     -3.279556     -3.948417      4.191958
  N      -2.269621     -5.488642      5.463139
  C      -1.556129     -6.548272      4.750593
  C      -2.383519     -6.897233      3.552018
  H      -1.452268     -7.443734      5.378020
  H      -0.535876     -6.234957      4.468879
  H      -3.325171     -7.352801      3.880982
  H      -1.868905     -7.599569      2.877288
  H      -5.980902     -5.913595      1.904713
  H      -5.284292     -6.668573      3.334387
  H      -3.846045     -5.235954      1.063016
  H      -3.685666     -6.972568      1.449682
  H      -0.955303     -3.303221      1.187531
  H      -2.365465     -4.046834      0.427409
  H      -0.713117     -5.037273      2.779482
  H      -1.223616     -5.916114      1.317854
  C      -3.154405     -1.891042      1.741231
  C      -2.731651     -1.476250      0.431437
  C      -3.107555     -0.282398     -0.138695
  C      -2.672153     -0.048109     -1.556103
  O      -1.598640     -0.437428     -1.984394
  C      -3.950562      0.638161      0.566776
  C      -4.271514      1.970567      0.048567
  O      -3.748486      2.466795     -0.941374
  C      -4.381402      0.275919      1.826757
  C      -4.010605     -0.946889      2.434539
  C      -4.505362     -1.158731      3.730901
  O      -4.338328     -2.187020      4.444934
  C      -6.357008     -3.883090      3.304833
  C      -6.950288     -3.450738      4.507103
  C      -8.193216     -2.818791      4.569257
  C      -8.619131     -2.413869      5.933904
  O      -9.559340     -1.695027      6.215903
  C      -8.936471     -2.595398      3.380172
  C     -10.302982     -2.007298      3.327123
  O     -10.862180     -1.752491      2.269330
  C      -8.342701     -2.979423      2.180706
  C      -7.076393     -3.577497      2.098721
  C      -6.543577     -3.649313      0.726026
  O      -5.385744     -3.877255      0.390641
  C      -2.003304     -5.402145      6.783634
  C      -0.877824     -6.062608      7.385213
  C      -0.555530     -5.915966      8.718760
  C       0.657377     -6.682186      9.199705
  O       1.610265     -6.897328      8.469406
  C      -1.379372     -5.131272      9.591051
  C      -1.024202     -4.860726     10.987516
  O       0.069508     -5.101715     11.482587
  C      -2.520810     -4.552284      9.059767
  C      -2.836583     -4.643879      7.693585
  C      -4.078876     -4.136063      7.250756
  O      -4.441513     -4.074730      6.053392
  H      -2.101858     -2.118290     -0.179993
  H      -3.422631      0.442993     -2.212181
  H      -5.030184      2.537207      0.650827
  H      -5.016498      0.963309      2.396743
  H      -5.112946     -0.360545      4.188384
  H      -6.412849     -3.651207      5.432008
  H      -7.945560     -2.813443      6.733304
  H     -10.793568     -1.810841      4.299762
  H      -8.891425     -2.767782      1.258876
  H      -7.312834     -3.393791     -0.046830
  H      -0.198810     -6.676582      6.788366
  H       0.619176     -7.068605     10.234433
  H      -1.826684     -4.408044     11.594993
  H      -3.191912     -3.979900      9.710762
  H      -4.812873     -3.820526      8.014384
  N      -1.848492     -2.905517      4.845635
  N      -0.669369     -3.055375      5.639224
  H      -0.571624     -2.262113      6.288956
  H       0.173553     -3.046363      5.040351
  H      -0.641162     -3.937636      6.200887
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.895471101555
  N      -2.755715     -3.057373      2.257252
  C      -1.851761     -3.849482      1.412223
  C      -1.520785     -5.159488      2.083262
  N      -2.721830     -5.639506      2.811253
  C      -3.839429     -5.928054      1.860242
  C      -5.145605     -5.818489      2.604860
  N      -5.153558     -4.564274      3.366205
  Mo     -3.279413     -3.926332      4.195348
  N      -2.276786     -5.477739      5.465479
  C      -1.578341     -6.550183      4.754644
  C      -2.407630     -6.885094      3.553109
  H      -1.492650     -7.448666      5.382925
  H      -0.550839     -6.254595      4.477596
  H      -3.357384     -7.327985      3.877528
  H      -1.901374     -7.593577      2.877906
  H      -5.977207     -5.879125      1.891199
  H      -5.284609     -6.658461      3.309753
  H      -3.841734     -5.175677      1.070562
  H      -3.680890     -6.924096      1.417026
  H      -0.918236     -3.296859      1.220905
  H      -2.315606     -4.035121      0.431787
  H      -0.708976     -5.038228      2.809392
  H      -1.208474     -5.913006      1.341103
  C      -3.138038     -1.885547      1.724638
  C      -2.695790     -1.475726      0.419431
  C      -3.079919     -0.291740     -0.169069
  C      -2.616744     -0.061129     -1.579047
  O      -1.530259     -0.434319     -1.984344
  C      -3.951105      0.622403      0.511590
  C      -4.290100      1.943088     -0.026290
  O      -3.784886      2.431893     -1.021854
  C      -4.394569      0.267820      1.769220
  C      -4.014222     -0.943509      2.395969
  C      -4.516989     -1.144820      3.690660
  O      -4.343140     -2.163361      4.418342
  C      -6.364441     -3.879388      3.327193
  C      -6.963146     -3.468297      4.534305
  C      -8.208791     -2.846189      4.601420
  C      -8.636779     -2.461811      5.972743
  O      -9.603881     -1.777218      6.263575
  C      -8.951722     -2.614940      3.412987
  C     -10.321335     -2.036371      3.362714
  O     -10.881518     -1.776280      2.303592
  C      -8.351971     -2.976644      2.208948
  C      -7.081880     -3.562399      2.122415
  C      -6.541805     -3.603274      0.749452
  O      -5.381624     -3.815839      0.413985
  C      -2.007659     -5.394942      6.785222
  C      -0.888568     -6.062065      7.379449
  C      -0.563950     -5.932640      8.715628
  C       0.642795     -6.699109      9.186320
  O       1.591468     -6.898962      8.445840
  C      -1.379408     -5.162817      9.599665
  C      -1.021107     -4.919196     11.003215
  O       0.072426     -5.183259     11.499163
  C      -2.512190     -4.567456      9.072433
  C      -2.829373     -4.636131      7.701824
  C      -4.062752     -4.102299      7.263124
  O      -4.428951     -4.024336      6.066524
  H      -2.039988     -2.112443     -0.172842
  H      -3.359568      0.416917     -2.254028
  H      -5.065060      2.503791      0.558365
  H      -5.048511      0.952835      2.321958
  H      -5.138914     -0.347459      4.133108
  H      -6.427277     -3.675591      5.458663
  H      -7.947659     -2.852017      6.769504
  H     -10.814999     -1.852196      4.336104
  H      -8.898236     -2.755223      1.287383
  H      -7.307358     -3.339918     -0.021140
  H      -0.215443     -6.664691      6.774398
  H       0.603022     -7.097001     10.221519
  H      -1.817261     -4.430735     11.607025
  H      -3.175813     -4.003626      9.730618
  H      -4.787815     -3.778816      8.030093
  N      -1.863160     -2.882602      4.879217
  N      -0.661181     -3.042020      5.647852
  H      -0.543623     -2.261512      6.318169
  H       0.165291     -3.014459      5.035460
  H      -0.619080     -3.940849      6.183902
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.895771968144
  N      -2.748377     -3.048929      2.256199
  C      -1.834343     -3.837725      1.418690
  C      -1.509103     -5.147432      2.091821
  N      -2.717190     -5.625469      2.808980
  C      -3.830129     -5.904965      1.848881
  C      -5.139217     -5.809819      2.591276
  N      -5.154648     -4.564142      3.370593
  Mo     -3.280937     -3.915324      4.193805
  N      -2.276660     -5.469523      5.463116
  C      -1.585443     -6.548457      4.754539
  C      -2.413166     -6.874720      3.548664
  H      -1.512262     -7.449339      5.382144
  H      -0.552740     -6.264950      4.483127
  H      -3.366027     -7.314595      3.868201
  H      -1.907938     -7.584225      2.874000
  H      -5.967723     -5.864196      1.872716
  H      -5.278702     -6.661647      3.284479
  H      -3.830678     -5.140055      1.069232
  H      -3.667211     -6.895913      1.391286
  H      -0.899375     -3.283186      1.237677
  H      -2.287379     -4.024230      0.432682
  H      -0.702745     -5.026541      2.825760
  H      -1.189940     -5.901065      1.351998
  C      -3.132795     -1.880092      1.716661
  C      -2.683249     -1.476308      0.413453
  C      -3.067972     -0.298670     -0.187540
  C      -2.601968     -0.078492     -1.597000
  O      -1.511748     -0.451388     -1.987838
  C      -3.938274      0.617357      0.480730
  C      -4.262681      1.937909     -0.066237
  O      -3.734845      2.421914     -1.063225
  C      -4.390856      0.268231      1.738070
  C      -4.017966     -0.938807      2.374875
  C      -4.531849     -1.136003      3.668024
  O      -4.354621     -2.148885      4.404400
  C      -6.370175     -3.883784      3.338176
  C      -6.972299     -3.487708      4.549796
  C      -8.222013     -2.872703      4.625880
  C      -8.647843     -2.502903      6.001903
  O      -9.605385     -1.818096      6.306541
  C      -8.966190     -2.631709      3.441580
  C     -10.342036     -2.061789      3.399051
  O     -10.906146     -1.799174      2.343631
  C      -8.362404     -2.975321      2.232734
  C      -7.089210     -3.554812      2.137551
  C      -6.551171     -3.578101      0.763781
  O      -5.396249     -3.797416      0.423126
  C      -2.008816     -5.392797      6.787053
  C      -0.898304     -6.081333      7.383265
  C      -0.571262     -5.957893      8.720905
  C       0.631676     -6.720690      9.187838
  O       1.570661     -6.964300      8.447463
  C      -1.378296     -5.177545      9.603731
  C      -1.015225     -4.920871     11.002338
  O       0.064347     -5.205736     11.499079
  C      -2.505034     -4.563341      9.075010
  C      -2.823647     -4.626589      7.703392
  C      -4.054210     -4.079778      7.266542
  O      -4.423943     -3.998944      6.070949
  H      -2.024080     -2.114482     -0.169397
  H      -3.335044      0.398292     -2.282886
  H      -5.020692      2.501024      0.512029
  H      -5.041373      0.955958      2.283470
  H      -5.161305     -0.338965      4.099053
  H      -6.435304     -3.700423      5.470691
  H      -7.957931     -2.902746      6.793598
  H     -10.842500     -1.901996      4.374172
  H      -8.910996     -2.747096      1.314261
  H      -7.310333     -3.295367     -0.000217
  H      -0.231190     -6.687860      6.776166
  H       0.596626     -7.106561     10.226921
  H      -1.819693     -4.415254     11.606284
  H      -3.162455     -3.987354      9.732649
  H      -4.773718     -3.751239      8.037040
  N      -1.883119     -2.864527      4.898307
  N      -0.677166     -3.022918      5.644116
  H      -0.570138     -2.253794      6.326537
  H       0.145956     -2.982714      5.023029
  H      -0.625001     -3.924800      6.166493
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.896074252588
  N      -2.736144     -3.041736      2.258931
  C      -1.814299     -3.832038      1.430094
  C      -1.501015     -5.145151      2.102759
  N      -2.716921     -5.620359      2.809414
  C      -3.827138     -5.891948      1.845167
  C      -5.136834     -5.795503      2.583700
  N      -5.148847     -4.557159      3.372937
  Mo     -3.275101     -3.904948      4.191378
  N      -2.274967     -5.458506      5.456381
  C      -1.596769     -6.550664      4.754773
  C      -2.424363     -6.871885      3.548283
  H      -1.535441     -7.447449      5.387196
  H      -0.561054     -6.281483      4.483797
  H      -3.380809     -7.305461      3.864737
  H      -1.921904     -7.584200      2.874702
  H      -5.963838     -5.840041      1.863607
  H      -5.280961     -6.650738      3.268854
  H      -3.823024     -5.125776      1.070854
  H      -3.666645     -6.879426      1.385380
  H      -0.876152     -3.279789      1.260016
  H      -2.257104     -4.015970      0.439609
  H      -0.700218     -5.030110      2.843037
  H      -1.179346     -5.897803      1.363154
  C      -3.119629     -1.875985      1.712143
  C      -2.662493     -1.474065      0.411777
  C      -3.049236     -0.302211     -0.197286
  C      -2.575557     -0.088525     -1.604807
  O      -1.484041     -0.477946     -1.987280
  C      -3.931868      0.609339      0.459079
  C      -4.273794      1.923018     -0.094561
  O      -3.743912      2.418603     -1.083516
  C      -4.389589      0.262377      1.715196
  C      -4.012364     -0.937091      2.360286
  C      -4.532174     -1.131749      3.651691
  O      -4.351105     -2.137694      4.392921
  C      -6.365013     -3.878762      3.347813
  C      -6.969991     -3.498724      4.562925
  C      -8.225787     -2.893331      4.646110
  C      -8.662723     -2.550599      6.025689
  O      -9.628441     -1.877391      6.338599
  C      -8.967817     -2.638073      3.464924
  C     -10.345933     -2.072654      3.429203
  O     -10.903664     -1.789379      2.378909
  C      -8.361154     -2.965105      2.253083
  C      -7.086411     -3.541393      2.151598
  C      -6.555595     -3.560200      0.776238
  O      -5.405897     -3.786489      0.428905
  C      -2.010169     -5.384197      6.780596
  C      -0.907318     -6.081180      7.377509
  C      -0.581553     -5.959324      8.714038
  C       0.612252     -6.736958      9.180591
  O       1.545133     -6.984735      8.435861
  C      -1.384674     -5.173783      9.597697
  C      -1.029103     -4.932063     11.001766
  O       0.050676     -5.212674     11.503061
  C      -2.503764     -4.548862      9.067688
  C      -2.819475     -4.609388      7.696349
  C      -4.045330     -4.050670      7.261026
  O      -4.414962     -3.967539      6.066385
  H      -1.999474     -2.108759     -0.164567
  H      -3.294001      0.403325     -2.290523
  H      -5.079578      2.467332      0.465517
  H      -5.049064      0.946865      2.252749
  H      -5.166049     -0.337384      4.077339
  H      -6.432646     -3.718863      5.481202
  H      -7.983020     -2.961928      6.807523
  H     -10.851178     -1.933515      4.405200
  H      -8.910930     -2.730364      1.337395
  H      -7.318283     -3.267027      0.016843
  H      -0.242373     -6.697274      6.773491
  H       0.573788     -7.117286     10.221509
  H      -1.828161     -4.430141     11.601567
  H      -3.158422     -3.966878      9.724597
  H      -4.762493     -3.709446      8.031519
  N      -1.887972     -2.848371      4.912722
  N      -0.668943     -3.020844      5.637027
  H      -0.563877     -2.281672      6.349173
  H       0.151122     -2.946397      5.011499
  H      -0.600459     -3.943664      6.125122
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.896236878187
  N      -2.714289     -3.032668      2.259406
  C      -1.774577     -3.820164      1.447616
  C      -1.485160     -5.138293      2.122221
  N      -2.719208     -5.600986      2.806358
  C      -3.818928     -5.849281      1.823782
  C      -5.133691     -5.773423      2.555012
  N      -5.150312     -4.552852      3.373713
  Mo     -3.278097     -3.888826      4.190042
  N      -2.288015     -5.455318      5.454270
  C      -1.630500     -6.562844      4.755434
  C      -2.456810     -6.862542      3.542029
  H      -1.595634     -7.462663      5.386939
  H      -0.585633     -6.318559      4.492983
  H      -3.424150     -7.279589      3.850195
  H      -1.963411     -7.581783      2.868518
  H      -5.955301     -5.802338      1.827368
  H      -5.283350     -6.644784      3.219540
  H      -3.808374     -5.061293      1.069562
  H      -3.652870     -6.825331      1.338913
  H      -0.829190     -3.270393      1.302342
  H      -2.194640     -3.997246      0.444447
  H      -0.696012     -5.033866      2.876952
  H      -1.157910     -5.892424      1.386975
  C      -3.098196     -1.872540      1.699498
  C      -2.615072     -1.469527      0.407738
  C      -3.008830     -0.307530     -0.216974
  C      -2.498487     -0.090933     -1.612405
  O      -1.392745     -0.463296     -1.968043
  C      -3.926596      0.592033      0.413525
  C      -4.288772      1.892031     -0.158731
  O      -3.758957      2.388642     -1.141938
  C      -4.402497      0.247332      1.663391
  C      -4.016059     -0.940613      2.324433
  C      -4.551438     -1.130648      3.610203
  O      -4.364816     -2.126700      4.361782
  C      -6.373711     -3.885159      3.366092
  C      -6.975989     -3.527878      4.589118
  C      -8.235114     -2.933638      4.685431
  C      -8.666682     -2.611147      6.072171
  O      -9.644364     -1.960672      6.397592
  C      -8.984792     -2.669044      3.510255
  C     -10.363117     -2.109737      3.487729
  O     -10.923550     -1.811215      2.444328
  C      -8.381439     -2.972199      2.290847
  C      -7.101752     -3.533720      2.176670
  C      -6.570281     -3.516809      0.799657
  O      -5.411915     -3.709782      0.448327
  C      -2.018294     -5.380020      6.777785
  C      -0.922800     -6.088612      7.372453
  C      -0.592455     -5.968721      8.707588
  C       0.588587     -6.777866      9.176207
  O       1.521451     -7.025802      8.431991
  C      -1.383634     -5.167085      9.590658
  C      -1.026131     -4.929659     10.994187
  O       0.049399     -5.226492     11.497234
  C      -2.494694     -4.532163      9.063850
  C      -2.814247     -4.592590      7.694901
  C      -4.032952     -4.017452      7.266240
  O      -4.407058     -3.925965      6.074209
  H      -1.920446     -2.094186     -0.148056
  H      -3.212417      0.374350     -2.317670
  H      -5.094991      2.432874      0.392443
  H      -5.090039      0.924136      2.182131
  H      -5.204129     -0.341639      4.019940
  H      -6.430916     -3.753036      5.502978
  H      -7.967491     -3.013106      6.847117
  H     -10.856811     -1.976755      4.469582
  H      -8.934977     -2.725110      1.380167
  H      -7.343031     -3.227998      0.044553
  H      -0.267702     -6.718459      6.768678
  H       0.546725     -7.151790     10.219229
  H      -1.817695     -4.427082     11.595009
  H      -3.140218     -3.941287      9.722053
  H      -4.739674     -3.666268      8.041326
  N      -1.908536     -2.834412      4.941741
  N      -0.675153     -3.001741      5.638166
  H      -0.559935     -2.267642      6.355995
  H       0.129120     -2.916095      4.995855
  H      -0.591005     -3.927944      6.114019
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.896441702414
  N      -2.718126     -3.030773      2.264227
  C      -1.781479     -3.818612      1.450025
  C      -1.484247     -5.135171      2.124682
  N      -2.713255     -5.605693      2.810517
  C      -3.813829     -5.860312      1.830903
  C      -5.130948     -5.777428      2.558617
  N      -5.148277     -4.556168      3.374480
  Mo     -3.274315     -3.889910      4.191172
  N      -2.275035     -5.442862      5.452581
  C      -1.618536     -6.555823      4.760186
  C      -2.443575     -6.862857      3.548927
  H      -1.584049     -7.450763      5.398036
  H      -0.574307     -6.314064      4.493964
  H      -3.407790     -7.283921      3.859282
  H      -1.946823     -7.581709      2.877334
  H      -5.950011     -5.805003      1.829108
  H      -5.283929     -6.645987      3.224807
  H      -3.800172     -5.078392      1.070906
  H      -3.649275     -6.840482      1.354959
  H      -0.839221     -3.267169      1.297506
  H      -2.208326     -3.999358      0.451471
  H      -0.694880     -5.026476      2.878002
  H      -1.154071     -5.886922      1.388277
  C      -3.106303     -1.871541      1.705305
  C      -2.625118     -1.468624      0.413425
  C      -3.024552     -0.308684     -0.213239
  C      -2.510797     -0.091776     -1.607583
  O      -1.418977     -0.491872     -1.971886
  C      -3.951937      0.586719      0.415123
  C      -4.325730      1.886059     -0.154544
  O      -3.797837      2.392088     -1.136296
  C      -4.426855      0.241142      1.665715
  C      -4.028639     -0.942936      2.331270
  C      -4.557882     -1.132863      3.618891
  O      -4.363201     -2.126605      4.374709
  C      -6.368675     -3.885786      3.362794
  C      -6.968714     -3.523595      4.584619
  C      -8.219372     -2.916927      4.678968
  C      -8.642419     -2.582372      6.064490
  O      -9.615330     -1.924223      6.386168
  C      -8.968154     -2.650601      3.502748
  C     -10.343113     -2.083683      3.478811
  O     -10.912008     -1.792664      2.432445
  C      -8.368321     -2.961468      2.284789
  C      -7.093172     -3.531524      2.172320
  C      -6.561168     -3.520711      0.796324
  O      -5.408201     -3.736229      0.445171
  C      -2.011954     -5.368049      6.777904
  C      -0.918080     -6.075934      7.375067
  C      -0.594506     -5.963626      8.713675
  C       0.585582     -6.773181      9.186729
  O       1.514782     -7.040635      8.443231
  C      -1.393447     -5.171483      9.595569
  C      -1.045808     -4.941538     11.003393
  O       0.027276     -5.237190     11.512589
  C      -2.504474     -4.538675      9.065093
  C      -2.816544     -4.591152      7.692567
  C      -4.038948     -4.029063      7.261115
  O      -4.410468     -3.936098      6.068832
  H      -1.922513     -2.091170     -0.140685
  H      -3.210264      0.411408     -2.304415
  H      -5.139470      2.416127      0.397442
  H      -5.121415      0.915593      2.182102
  H      -5.216797     -0.345125      4.025868
  H      -6.427661     -3.752890      5.499934
  H      -7.947394     -2.988301      6.843792
  H     -10.836628     -1.950996      4.460576
  H      -8.918911     -2.712215      1.373163
  H      -7.327260     -3.219009      0.041365
  H      -0.258364     -6.697908      6.771915
  H       0.540487     -7.144388     10.227282
  H      -1.845381     -4.440961     11.600083
  H      -3.157101     -3.960237      9.723293
  H      -4.751035     -3.695732      8.034831
  N      -1.899851     -2.833238      4.931861
  N      -0.655487     -3.021080      5.607618
  H      -0.542321     -2.322642      6.361054
  H       0.141104     -2.894187      4.965803
  H      -0.559580     -3.967735      6.038716
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.896649797597
  N      -2.706076     -3.025361      2.269666
  C      -1.751062     -3.812458      1.473759
  C      -1.474244     -5.130760      2.154431
  N      -2.721879     -5.589484      2.816460
  C      -3.810999     -5.820739      1.817569
  C      -5.133815     -5.751436      2.533243
  N      -5.156028     -4.551524      3.382410
  Mo     -3.277460     -3.874914      4.197485
  N      -2.288560     -5.438456      5.457241
  C      -1.654585     -6.567697      4.768679
  C      -2.480269     -6.855203      3.552335
  H      -1.644893     -7.463549      5.407641
  H      -0.602892     -6.351690      4.506988
  H      -3.454372     -7.259630      3.855466
  H      -1.993038     -7.580654      2.880638
  H      -5.943874     -5.757067      1.793530
  H      -5.297903     -6.636878      3.175274
  H      -3.785496     -5.020081      1.075051
  H      -3.642556     -6.791880      1.321125
  H      -0.803349     -3.264024      1.341017
  H      -2.158244     -3.990486      0.465732
  H      -0.699776     -5.027961      2.925110
  H      -1.134017     -5.885460      1.425030
  C      -3.093726     -1.870392      1.700234
  C      -2.599983     -1.469105      0.412424
  C      -2.999231     -0.316678     -0.225756
  C      -2.479535     -0.109198     -1.618637
  O      -1.383941     -0.510235     -1.966521
  C      -3.933551      0.574980      0.387452
  C      -4.299710      1.870361     -0.190618
  O      -3.758963      2.380482     -1.163768
  C      -4.422371      0.231440      1.633011
  C      -4.029020     -0.945562      2.308838
  C      -4.571804     -1.131415      3.591295
  O      -4.373050     -2.114320      4.359996
  C      -6.379295     -3.886474      3.378522
  C      -6.995897     -3.559516      4.604353
  C      -8.255358     -2.968097      4.702549
  C      -8.698374     -2.675834      6.093129
  O      -9.676389     -2.033620      6.428225
  C      -8.993584     -2.677904      3.525855
  C     -10.377978     -2.127706      3.503153
  O     -10.936945     -1.808548      2.459999
  C      -8.373895     -2.949185      2.305401
  C      -7.092499     -3.506274      2.190273
  C      -6.541155     -3.451842      0.820519
  O      -5.385396     -3.660878      0.473862
  C      -2.015633     -5.358768      6.781239
  C      -0.928601     -6.079362      7.373742
  C      -0.595813     -5.965294      8.709659
  C       0.577952     -6.774667      9.173906
  O       1.500058     -7.073137      8.430750
  C      -1.380911     -5.163145      9.594968
  C      -1.022446     -4.931375     11.000200
  O       0.051796     -5.239986     11.502747
  C      -2.485519     -4.513646      9.067910
  C      -2.804359     -4.565565      7.697243
  C      -4.026285     -3.988944      7.274102
  O      -4.407234     -3.893040      6.085475
  H      -1.890413     -2.087396     -0.130334
  H      -3.175894      0.392834     -2.331693
  H      -5.136683      2.392844      0.342800
  H      -5.118394      0.903993      2.139575
  H      -5.241648     -0.349078      3.983689
  H      -6.465254     -3.809392      5.519223
  H      -7.992951     -3.084861      6.867585
  H     -10.883022     -2.023180      4.483744
  H      -8.916304     -2.681957      1.394638
  H      -7.293084     -3.123000      0.068392
  H      -0.279941     -6.707828      6.767004
  H       0.531038     -7.151330     10.217031
  H      -1.814469     -4.414489     11.601705
  H      -3.127648     -3.922521      9.729034
  H      -4.728267     -3.642406      8.054620
  N      -1.900397     -2.826977      4.943574
  N      -0.636667     -3.033791      5.574364
  H      -0.505994     -2.357773      6.348552
  H       0.142134     -2.884551      4.910354
  H      -0.525490     -3.995134      5.972404
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.896966659316
  N      -2.700101     -3.021579      2.272674
  C      -1.739661     -3.806825      1.482968
  C      -1.469016     -5.125185      2.165196
  N      -2.721634     -5.582004      2.818479
  C      -3.805003     -5.810765      1.813335
  C      -5.134139     -5.745701      2.518281
  N      -5.159364     -4.555881      3.380603
  Mo     -3.281428     -3.869057      4.196358
  N      -2.293244     -5.429884      5.455809
  C      -1.671196     -6.570356      4.774684
  C      -2.491934     -6.849299      3.554626
  H      -1.678859     -7.463885      5.416649
  H      -0.614956     -6.371417      4.518048
  H      -3.469777     -7.246493      3.852601
  H      -2.006885     -7.577439      2.884770
  H      -5.937688     -5.740632      1.770367
  H      -5.306499     -6.637369      3.149722
  H      -3.773758     -5.009443      1.074104
  H      -3.632803     -6.779777      1.317369
  H      -0.792290     -3.258329      1.355517
  H      -2.141028     -3.985048      0.473575
  H      -0.700956     -5.022663      2.941484
  H      -1.124227     -5.880538      1.438876
  C      -3.087542     -1.868983      1.699020
  C      -2.585091     -1.467988      0.415320
  C      -2.983373     -0.319712     -0.230608
  C      -2.439122     -0.108294     -1.614502
  O      -1.344345     -0.527336     -1.951466
  C      -3.926327      0.567749      0.371491
  C      -4.296203      1.861173     -0.208645
  O      -3.758997      2.377297     -1.180266
  C      -4.422471      0.224377      1.614119
  C      -4.030577     -0.947675      2.297807
  C      -4.582114     -1.130534      3.577597
  O      -4.379690     -2.105746      4.355294
  C      -6.385029     -3.894274      3.383283
  C      -7.002075     -3.583322      4.612887
  C      -8.263643     -2.994635      4.718644
  C      -8.710081     -2.723685      6.112597
  O      -9.688155     -2.084973      6.457096
  C      -8.999479     -2.685710      3.545743
  C     -10.381697     -2.132049      3.530938
  O     -10.933564     -1.791015      2.494537
  C      -8.379291     -2.941035      2.322113
  C      -7.099513     -3.499395      2.199826
  C      -6.553663     -3.436074      0.829803
  O      -5.402906     -3.654595      0.478497
  C      -2.017678     -5.346913      6.781254
  C      -0.935064     -6.075602      7.374116
  C      -0.599249     -5.963705      8.710974
  C       0.568404     -6.779205      9.175901
  O       1.488898     -7.064021      8.429139
  C      -1.379020     -5.156774      9.595243
  C      -1.022005     -4.929762     11.002749
  O       0.047610     -5.242308     11.508806
  C      -2.479898     -4.495487      9.065898
  C      -2.800845     -4.545478      7.694386
  C      -4.025774     -3.966828      7.273492
  O      -4.412576     -3.875365      6.086840
  H      -1.869118     -2.082549     -0.119613
  H      -3.110455      0.411713     -2.326919
  H      -5.125734      2.378991      0.326671
  H      -5.124072      0.894460      2.112852
  H      -5.258950     -0.350958      3.959922
  H      -6.471625     -3.844689      5.525063
  H      -8.021023     -3.157299      6.878420
  H     -10.892313     -2.051242      4.511285
  H      -8.922361     -2.662973      1.414419
  H      -7.303074     -3.087986      0.082817
  H      -0.293397     -6.714041      6.768321
  H       0.523779     -7.144124     10.221824
  H      -1.814994     -4.412195     11.601307
  H      -3.118253     -3.898618      9.726922
  H      -4.724260     -3.617155      8.057344
  N      -1.905822     -2.819882      4.945130
  N      -0.627022     -3.041327      5.534470
  H      -0.487617     -2.404976      6.338213
  H       0.129770     -2.848077      4.860564
  H      -0.498253     -4.015458      5.882844
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.897220384952
  N      -2.675289     -3.012657      2.283545
  C      -1.695389     -3.791512      1.511861
  C      -1.452023     -5.116089      2.189978
  N      -2.723853     -5.559967      2.814526
  C      -3.792241     -5.765151      1.788199
  C      -5.131164     -5.717806      2.477701
  N      -5.160858     -4.553032      3.373207
  Mo     -3.286087     -3.857301      4.195309
  N      -2.316761     -5.431400      5.453139
  C      -1.719021     -6.587808      4.776099
  C      -2.530088     -6.838640      3.543007
  H      -1.761173     -7.482928      5.414980
  H      -0.654196     -6.417810      4.534157
  H      -3.520499     -7.216853      3.825138
  H      -2.053167     -7.570426      2.871840
  H      -5.923791     -5.687588      1.718669
  H      -5.316294     -6.626688      3.081190
  H      -3.751982     -4.946046      1.068220
  H      -3.611741     -6.722804      1.272373
  H      -0.742681     -3.245216      1.412968
  H      -2.071810     -3.959633      0.490203
  H      -0.700526     -5.026257      2.983534
  H      -1.100128     -5.871645      1.468475
  C      -3.059147     -1.864995      1.700069
  C      -2.529364     -1.463025      0.427834
  C      -2.931652     -0.324980     -0.235511
  C      -2.361613     -0.116160     -1.608964
  O      -1.260068     -0.537653     -1.920546
  C      -3.910979      0.550421      0.336226
  C      -4.303902      1.829624     -0.267373
  O      -3.748270      2.351102     -1.227126
  C      -4.429007      0.207985      1.570741
  C      -4.027379     -0.951818      2.273406
  C      -4.596776     -1.131657      3.546093
  O      -4.389130     -2.095595      4.333717
  C      -6.390967     -3.900059      3.396361
  C      -7.005516     -3.624666      4.634604
  C      -8.268917     -3.045251      4.757735
  C      -8.709455     -2.805868      6.159198
  O      -9.693216     -2.185223      6.519329
  C      -9.012272     -2.714623      3.594902
  C     -10.395477     -2.168193      3.599269
  O     -10.959066     -1.815386      2.573161
  C      -8.398906     -2.939587      2.363479
  C      -7.114850     -3.484171      2.224694
  C      -6.577263     -3.390603      0.854179
  O      -5.423604     -3.591719      0.496875
  C      -2.032790     -5.343309      6.777023
  C      -0.960022     -6.082410      7.369172
  C      -0.615129     -5.959618      8.701094
  C       0.535335     -6.801741      9.169128
  O       1.448696     -7.109514      8.424111
  C      -1.376285     -5.128188      9.580154
  C      -1.012552     -4.892984     10.982989
  O       0.052049     -5.216092     11.486950
  C      -2.469794     -4.464565      9.054828
  C      -2.798219     -4.523026      7.687167
  C      -4.019722     -3.933478      7.272684
  O      -4.414182     -3.840550      6.089089
  H      -1.788548     -2.068465     -0.086943
  H      -3.014082      0.400942     -2.334574
  H      -5.160035      2.337478      0.245225
  H      -5.162266      0.868769      2.046650
  H      -5.297053     -0.361228      3.910715
  H      -6.469141     -3.902400      5.539279
  H      -8.018569     -3.254854      6.913170
  H     -10.897141     -2.108880      4.584802
  H      -8.949373     -2.645975      1.464369
  H      -7.338415     -3.040241      0.114307
  H      -0.333922     -6.741901      6.767547
  H       0.487904     -7.156995     10.218324
  H      -1.796734     -4.359207     11.578949
  H      -3.095502     -3.856001      9.715295
  H      -4.706335     -3.571345      8.060633
  N      -1.921306     -2.810996      4.971009
  N      -0.622746     -3.044825      5.516779
  H      -0.464847     -2.445119      6.340616
  H       0.111011     -2.809909      4.826037
  H      -0.476116     -4.031851      5.820624
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.897427524144
  N      -2.671915     -3.014286      2.283721
  C      -1.676652     -3.793822      1.529824
  C      -1.449611     -5.121355      2.211403
  N      -2.732202     -5.555263      2.819895
  C      -3.791752     -5.750189      1.782802
  C      -5.136714     -5.709687      2.461276
  N      -5.170061     -4.557672      3.370870
  Mo     -3.294405     -3.850954      4.196217
  N      -2.328861     -5.422250      5.452418
  C      -1.749407     -6.593796      4.783970
  C      -2.559976     -6.835776      3.549748
  H      -1.809933     -7.483051      5.428733
  H      -0.681150     -6.444388      4.543608
  H      -3.556957     -7.198036      3.828709
  H      -2.091410     -7.575546      2.880659
  H      -5.921460     -5.666720      1.695495
  H      -5.330336     -6.625479      3.050118
  H      -3.747753     -4.924011      1.071428
  H      -3.606544     -6.702724      1.259941
  H      -0.720517     -3.249042      1.449512
  H      -2.033421     -3.959844      0.499638
  H      -0.707397     -5.037688      3.014216
  H      -1.093866     -5.879821      1.494523
  C      -3.052458     -1.868622      1.693030
  C      -2.505364     -1.461686      0.429181
  C      -2.902793     -0.325167     -0.238396
  C      -2.310346     -0.109945     -1.601638
  O      -1.206338     -0.533005     -1.903529
  C      -3.894147      0.543363      0.320443
  C      -4.280853      1.822642     -0.283425
  O      -3.715849      2.351434     -1.232140
  C      -4.429560      0.196296      1.546080
  C      -4.032925     -0.960811      2.253541
  C      -4.612976     -1.140041      3.521330
  O      -4.400485     -2.096845      4.319002
  C      -6.402441     -3.910822      3.403755
  C      -7.021125     -3.661662      4.645397
  C      -8.285031     -3.086623      4.776306
  C      -8.731942     -2.878040      6.180768
  O      -9.719256     -2.268357      6.550075
  C      -9.024303     -2.732707      3.617771
  C     -10.408557     -2.189955      3.628589
  O     -10.970181     -1.815590      2.607873
  C      -8.405392     -2.929646      2.384169
  C      -7.120756     -3.470005      2.238511
  C      -6.573863     -3.345850      0.873315
  O      -5.419204     -3.543754      0.516803
  C      -2.037103     -5.325368      6.773178
  C      -0.966174     -6.069298      7.363570
  C      -0.615042     -5.945765      8.694344
  C       0.530788     -6.799830      9.163130
  O       1.444077     -7.112491      8.418060
  C      -1.369006     -5.106927      9.573152
  C      -0.999631     -4.876102     10.976180
  O       0.067975     -5.201470     11.476145
  C      -2.461237     -4.436438      9.048536
  C      -2.794790     -4.497757      7.682244
  C      -4.018767     -3.913758      7.273970
  O      -4.420257     -3.821498      6.093502
  H      -1.748703     -2.059222     -0.073641
  H      -2.955469      0.411980     -2.333609
  H      -5.147100      2.322590      0.218707
  H      -5.171124      0.852450      2.012600
  H      -5.322928     -0.374863      3.875897
  H      -6.488200     -3.957736      5.545922
  H      -8.036441     -3.335586      6.928345
  H     -10.911705     -2.147203      4.614168
  H      -8.950874     -2.616105      1.489789
  H      -7.327740     -2.973212      0.138515
  H      -0.347951     -6.736302      6.761639
  H       0.479092     -7.156277     10.209973
  H      -1.777645     -4.347574     11.576944
  H      -3.082695     -3.825240      9.709724
  H      -4.700637     -3.558109      8.066391
  N      -1.930376     -2.804828      4.971675
  N      -0.616451     -3.045846      5.476028
  H      -0.436013     -2.469335      6.315074
  H       0.093503     -2.780527      4.772114
  H      -0.456309     -4.041393      5.740073
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.897591640709
  N      -2.667863     -3.019357      2.287612
  C      -1.668200     -3.798935      1.540736
  C      -1.450879     -5.129723      2.219269
  N      -2.738031     -5.557228      2.820268
  C      -3.791542     -5.747229      1.775362
  C      -5.141305     -5.704134      2.443072
  N      -5.175742     -4.559981      3.359668
  Mo     -3.301843     -3.855462      4.195329
  N      -2.344720     -5.426414      5.452625
  C      -1.773597     -6.604494      4.789171
  C      -2.578987     -6.839544      3.550295
  H      -1.846225     -7.491184      5.435750
  H      -0.703163     -6.466025      4.554188
  H      -3.579815     -7.193487      3.823510
  H      -2.112822     -7.582253      2.883090
  H      -5.917467     -5.649848      1.670308
  H      -5.346639     -6.623540      3.020795
  H      -3.744143     -4.920416      1.065006
  H      -3.604787     -6.699011      1.252522
  H      -0.711079     -3.256357      1.469433
  H      -2.015509     -3.960805      0.508389
  H      -0.711403     -5.053685      3.024481
  H      -1.097052     -5.888595      1.502249
  C      -3.042046     -1.871478      1.697754
  C      -2.486295     -1.461099      0.439471
  C      -2.880031     -0.322963     -0.228288
  C      -2.278195     -0.105071     -1.586770
  O      -1.177697     -0.535188     -1.888305
  C      -3.876507      0.543935      0.325565
  C      -4.259834      1.825943     -0.274044
  O      -3.693876      2.358921     -1.217382
  C      -4.420372      0.192747      1.545806
  C      -4.027177     -0.965571      2.253591
  C      -4.613454     -1.146076      3.518133
  O      -4.401835     -2.101155      4.318721
  C      -6.408498     -3.915732      3.400700
  C      -7.030985     -3.690013      4.644777
  C      -8.296032     -3.117975      4.783099
  C      -8.747333     -2.936712      6.189618
  O      -9.730928     -2.327167      6.567851
  C      -9.032207     -2.741891      3.629126
  C     -10.417662     -2.200205      3.645425
  O     -10.975731     -1.806389      2.629825
  C      -8.410183     -2.917717      2.393920
  C      -7.125577     -3.457360      2.241561
  C      -6.578102     -3.320717      0.877981
  O      -5.425011     -3.524442      0.517910
  C      -2.045480     -5.321770      6.770924
  C      -0.974227     -6.064756      7.361433
  C      -0.614531     -5.928773      8.688490
  C       0.532539     -6.774652      9.157006
  O       1.446816     -7.086942      8.412167
  C      -1.360238     -5.078426      9.563406
  C      -0.976722     -4.828793     10.958891
  O       0.097878     -5.153782     11.450252
  C      -2.455337     -4.409954      9.039363
  C      -2.797095     -4.484964      7.675957
  C      -4.026973     -3.905880      7.268501
  O      -4.435914     -3.823013      6.089869
  H      -1.724233     -2.056556     -0.058997
  H      -2.917414      0.430508     -2.320210
  H      -5.129511      2.321160      0.224902
  H      -5.165647      0.846894      2.008392
  H      -5.325759     -0.382429      3.868838
  H      -6.500670     -4.004105      5.540605
  H      -8.050329     -3.407137      6.930298
  H     -10.925128     -2.174172      4.629499
  H      -8.954393     -2.590047      1.504009
  H      -7.328982     -2.931809      0.148733
  H      -0.363592     -6.737838      6.760807
  H       0.479401     -7.135073     10.204814
  H      -1.746696     -4.289551     11.563466
  H      -3.071361     -3.785627      9.697135
  H      -4.707618     -3.545401      8.062755
  N      -1.935848     -2.812276      4.970510
  N      -0.619753     -3.067447      5.458739
  H      -0.430457     -2.510681      6.308287
  H       0.080668     -2.782906      4.752021
  H      -0.458397     -4.068558      5.697837
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.897775227722
  N      -2.659017     -3.022777      2.291137
  C      -1.644351     -3.800797      1.565058
  C      -1.452118     -5.138296      2.239107
  N      -2.752153     -5.547281      2.821531
  C      -3.790935     -5.719075      1.758086
  C      -5.149575     -5.687531      2.408514
  N      -5.189588     -4.563196      3.347861
  Mo     -3.320949     -3.852445      4.195889
  N      -2.381073     -5.429286      5.454275
  C      -1.830535     -6.620766      4.796729
  C      -2.626475     -6.835881      3.548380
  H      -1.930649     -7.505434      5.443221
  H      -0.754464     -6.507805      4.574628
  H      -3.636691     -7.169539      3.809544
  H      -2.168890     -7.584933      2.882794
  H      -5.912921     -5.611861      1.624450
  H      -5.370425     -6.620892      2.958930
  H      -3.740104     -4.878739      1.062304
  H      -3.594686     -6.661380      1.220064
  H      -0.684450     -3.261242      1.521379
  H      -1.963276     -3.954607      0.523520
  H      -0.719802     -5.079201      3.052166
  H      -1.102525     -5.900220      1.523387
  C      -3.021472     -1.874511      1.695385
  C      -2.442401     -1.462269      0.449393
  C      -2.824626     -0.324034     -0.225472
  C      -2.200972     -0.104993     -1.573010
  O      -1.092106     -0.526693     -1.853557
  C      -3.829651      0.542223      0.309202
  C      -4.195651      1.826711     -0.296873
  O      -3.604386      2.358115     -1.226668
  C      -4.397455      0.188675      1.517826
  C      -4.017500     -0.970178      2.232314
  C      -4.622450     -1.149090      3.488328
  O      -4.414200     -2.098424      4.297598
  C      -6.427438     -3.929413      3.406938
  C      -7.056903     -3.752661      4.655018
  C      -8.325418     -3.191636      4.808325
  C      -8.785474     -3.067485      6.218178
  O      -9.772791     -2.476022      6.614258
  C      -9.056665     -2.774997      3.665353
  C     -10.444910     -2.239952      3.693512
  O     -11.001676     -1.820256      2.687092
  C      -8.428633     -2.905005      2.427098
  C      -7.142844     -3.436964      2.261020
  C      -6.593994     -3.266087      0.902369
  O      -5.445152     -3.472252      0.536778
  C      -2.062849     -5.311122      6.766479
  C      -0.993871     -6.060433      7.354019
  C      -0.612352     -5.907140      8.673871
  C       0.531150     -6.756302      9.140847
  O       1.438261     -7.091262      8.395881
  C      -1.333567     -5.035533      9.545757
  C      -0.920540     -4.774581     10.931750
  O       0.160198     -5.103577     11.405763
  C      -2.430295     -4.361972      9.026920
  C      -2.793092     -4.451747      7.668176
  C      -4.027232     -3.870213      7.268685
  O      -4.453913     -3.802142      6.095122
  H      -1.672296     -2.055868     -0.034585
  H      -2.828784      0.424715     -2.320071
  H      -5.078780      2.322216      0.179966
  H      -5.148214      0.842307      1.967341
  H      -5.342988     -0.388039      3.826508
  H      -6.529214     -4.097798      5.540609
  H      -8.092276     -3.567958      6.942742
  H     -10.959787     -2.247420      4.674315
  H      -8.971658     -2.550054      1.546916
  H      -7.338508     -2.849557      0.185456
  H      -0.405233     -6.752826      6.754694
  H       0.479964     -7.111680     10.187989
  H      -1.671592     -4.220910     11.544618
  H      -3.029873     -3.724066      9.683958
  H      -4.695994     -3.498206      8.068717
  N      -1.965054     -2.808878      4.988579
  N      -0.637896     -3.067631      5.446629
  H      -0.428228     -2.521256      6.298109
  H       0.039067     -2.764244      4.724436
  H      -0.467520     -4.072275      5.664311
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.897897788990
  N      -2.667182     -3.039283      2.292118
  C      -1.642455     -3.815758      1.579287
  C      -1.463639     -5.161671      2.243724
  N      -2.767741     -5.565846      2.816804
  C      -3.796889     -5.734509      1.742863
  C      -5.163257     -5.699685      2.379045
  N      -5.205640     -4.583680      3.324768
  Mo     -3.342547     -3.873974      4.190068
  N      -2.409540     -5.438155      5.446931
  C      -1.868170     -6.640300      4.800365
  C      -2.655830     -6.853855      3.546402
  H      -1.981411     -7.518284      5.453192
  H      -0.790073     -6.540526      4.585137
  H      -3.669610     -7.179809      3.800177
  H      -2.198060     -7.606960      2.885678
  H      -5.916265     -5.609421      1.585977
  H      -5.399415     -6.639088      2.914002
  H      -3.741927     -4.893974      1.047082
  H      -3.595276     -6.676753      1.206563
  H      -0.681085     -3.277224      1.557793
  H      -1.940799     -3.961146      0.530705
  H      -0.731480     -5.119027      3.058480
  H      -1.119533     -5.920620      1.521848
  C      -3.013196     -1.883244      1.704808
  C      -2.415723     -1.462831      0.472038
  C      -2.777818     -0.313892     -0.193554
  C      -2.140182     -0.087779     -1.532148
  O      -1.036441     -0.527033     -1.811070
  C      -3.779674      0.554671      0.338601
  C      -4.121876      1.853430     -0.251299
  O      -3.508335      2.393874     -1.165208
  C      -4.369071      0.189606      1.534062
  C      -4.009485     -0.980081      2.239840
  C      -4.632668     -1.170527      3.485741
  O      -4.432495     -2.124404      4.292948
  C      -6.444015     -3.952159      3.397363
  C      -7.077151     -3.816475      4.648068
  C      -8.341056     -3.251677      4.817875
  C      -8.805831     -3.176161      6.228837
  O      -9.786327     -2.582480      6.641769
  C      -9.063948     -2.787052      3.688875
  C     -10.444839     -2.237330      3.732326
  O     -10.991151     -1.778323      2.739749
  C      -8.435901     -2.883269      2.448162
  C      -7.155014     -3.422476      2.266158
  C      -6.607173     -3.229854      0.910643
  O      -5.463116     -3.450816      0.533905
  C      -2.081428     -5.302268      6.755442
  C      -1.009376     -6.039751      7.345523
  C      -0.610737     -5.852236      8.655111
  C       0.535499     -6.694167      9.131562
  O       1.448156     -7.017756      8.388765
  C      -1.317220     -4.955580      9.513051
  C      -0.875537     -4.656466     10.880790
  O       0.213216     -4.978714     11.336842
  C      -2.423413     -4.302493      8.997272
  C      -2.803179     -4.427698      7.647088
  C      -4.048073     -3.876671      7.251589
  O      -4.488118     -3.834473      6.081150
  H      -1.648506     -2.058722     -0.009666
  H      -2.751086      0.466553     -2.274573
  H      -5.012372      2.342106      0.213734
  H      -5.120458      0.843173      1.980200
  H      -5.359792     -0.414026      3.820508
  H      -6.555052     -4.198130      5.521492
  H      -8.125485     -3.716210      6.935613
  H     -10.962844     -2.271614      4.710481
  H      -8.974413     -2.495700      1.579596
  H      -7.348936     -2.784567      0.207581
  H      -0.434040     -6.751970      6.755189
  H       0.479384     -7.051590     10.180826
  H      -1.613242     -4.073872     11.494037
  H      -3.016053     -3.654314      9.647270
  H      -4.715221     -3.511405      8.052527
  N      -1.987094     -2.823649      4.983310
  N      -0.655496     -3.097437      5.418905
  H      -0.433123     -2.575199      6.282309
  H       0.011048     -2.768013      4.694030
  H      -0.480082     -4.107147      5.602819
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.898132257912
  N      -2.654820     -3.038804      2.297959
  C      -1.616533     -3.816302      1.603660
  C      -1.460958     -5.169835      2.262437
  N      -2.777393     -5.563058      2.816810
  C      -3.795412     -5.715970      1.730166
  C      -5.166325     -5.682462      2.354690
  N      -5.207340     -4.582001      3.318405
  Mo     -3.349328     -3.871737      4.189361
  N      -2.428897     -5.438430      5.443523
  C      -1.906128     -6.652227      4.803633
  C      -2.688043     -6.854742      3.543478
  H      -2.038547     -7.526319      5.457992
  H      -0.824862     -6.572626      4.597001
  H      -3.708145     -7.169799      3.787959
  H      -2.233473     -7.611968      2.885331
  H      -5.911788     -5.573119      1.556667
  H      -5.414857     -6.629165      2.869938
  H      -3.729581     -4.868505      1.045819
  H      -3.591645     -6.651468      1.185182
  H      -0.651760     -3.282428      1.608684
  H      -1.890076     -3.954236      0.546286
  H      -0.737446     -5.142526      3.086749
  H      -1.116493     -5.928041      1.539004
  C      -2.994666     -1.882601      1.705231
  C      -2.378952     -1.460296      0.482110
  C      -2.741766     -0.314766     -0.192450
  C      -2.086041     -0.088805     -1.522183
  O      -0.981406     -0.536230     -1.787546
  C      -3.765236      0.546876      0.319327
  C      -4.122271      1.838927     -0.280971
  O      -3.505820      2.386498     -1.185363
  C      -4.368292      0.181228      1.507926
  C      -4.004998     -0.982689      2.224265
  C      -4.639132     -1.171447      3.464931
  O      -4.439704     -2.120837      4.277868
  C      -6.448909     -3.957238      3.404516
  C      -7.088087     -3.859699      4.655090
  C      -8.353156     -3.300495      4.835651
  C      -8.826051     -3.269093      6.245407
  O      -9.806668     -2.686586      6.671250
  C      -9.070515     -2.802613      3.717671
  C     -10.453477     -2.254992      3.770402
  O     -10.999528     -1.773889      2.786726
  C      -8.437580     -2.864801      2.477223
  C      -7.155726     -3.399644      2.285527
  C      -6.604784     -3.181334      0.935228
  O      -5.464523     -3.409248      0.552859
  C      -2.095762     -5.301664      6.752169
  C      -1.032242     -6.053045      7.345284
  C      -0.619543     -5.853266      8.648785
  C       0.521515     -6.698253      9.125298
  O       1.425421     -7.033870      8.378254
  C      -1.305173     -4.932707      9.499386
  C      -0.841939     -4.616190     10.855063
  O       0.250284     -4.941685     11.299303
  C      -2.408439     -4.270104      8.984362
  C      -2.801403     -4.407623      7.638966
  C      -4.046143     -3.846819      7.245846
  O      -4.496142     -3.817022      6.078400
  H      -1.595307     -2.051766      0.015400
  H      -2.679167      0.473124     -2.267143
  H      -5.022063      2.319664      0.174454
  H      -5.138517      0.829878      1.938321
  H      -5.375573     -0.417473      3.788619
  H      -6.570614     -4.267524      5.519099
  H      -8.156010     -3.836739      6.937185
  H     -10.974545     -2.313910      4.745780
  H      -8.973420     -2.454658      1.617444
  H      -7.342361     -2.713006      0.242401
  H      -0.472489     -6.781356      6.760250
  H       0.465061     -7.048667     10.176068
  H      -1.563689     -4.024545     11.472244
  H      -2.986959     -3.600240      9.629121
  H      -4.706157     -3.464682      8.046444
  N      -2.005409     -2.817018      4.999527
  N      -0.662727     -3.089514      5.406888
  H      -0.431437     -2.582883      6.276970
  H      -0.010906     -2.741831      4.679507
  H      -0.474394     -4.100904      5.566745
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.898347629090
  N      -2.653652     -3.039811      2.294871
  C      -1.617071     -3.818489      1.603563
  C      -1.467254     -5.175307      2.259091
  N      -2.784663     -5.569202      2.811830
  C      -3.799416     -5.718765      1.722693
  C      -5.171489     -5.684531      2.342996
  N      -5.209704     -4.589224      3.315162
  Mo     -3.357977     -3.876394      4.184366
  N      -2.437804     -5.439371      5.438990
  C      -1.919836     -6.657797      4.803919
  C      -2.696447     -6.860028      3.540080
  H      -2.060356     -7.531096      5.459204
  H      -0.835693     -6.585199      4.603909
  H      -3.717446     -7.177758      3.780315
  H      -2.237450     -7.617570      2.885179
  H      -5.916064     -5.567255      1.543743
  H      -5.424827     -6.633591      2.852103
  H      -3.723638     -4.869723      1.042813
  H      -3.595123     -6.652137      1.175959
  H      -0.650901     -3.287628      1.616355
  H      -1.886108     -3.952567      0.544954
  H      -0.743626     -5.153651      3.083594
  H      -1.124911     -5.930515      1.531283
  C      -2.986604     -1.880579      1.704282
  C      -2.358785     -1.455277      0.487342
  C      -2.714213     -0.307672     -0.186403
  C      -2.041653     -0.077601     -1.508257
  O      -0.939192     -0.530073     -1.768101
  C      -3.743559      0.551345      0.318300
  C      -4.098799      1.842971     -0.281914
  O      -3.473506      2.398113     -1.175110
  C      -4.355602      0.184319      1.502175
  C      -3.998198     -0.979717      2.219111
  C      -4.642161     -1.169096      3.454500
  O      -4.451908     -2.118985      4.266226
  C      -6.456728     -3.971765      3.409145
  C      -7.095734     -3.892927      4.660429
  C      -8.360544     -3.333205      4.847094
  C      -8.833209     -3.320484      6.257618
  O      -9.812062     -2.739783      6.689725
  C      -9.075568     -2.816178      3.734919
  C     -10.454546     -2.258465      3.794889
  O     -10.995315     -1.758714      2.818234
  C      -8.444877     -2.865624      2.493114
  C      -7.165191     -3.403273      2.295466
  C      -6.618914     -3.180075      0.943921
  O      -5.485761     -3.423602      0.553849
  C      -2.106107     -5.300357      6.747928
  C      -1.048486     -6.056737      7.344839
  C      -0.626768     -5.846656      8.644309
  C       0.510052     -6.700637      9.128011
  O       1.408355     -7.058743      8.385183
  C      -1.299044     -4.910345      9.487517
  C      -0.821343     -4.585759     10.836486
  O       0.272561     -4.916601     11.276228
  C      -2.400911     -4.245740      8.971943
  C      -2.803475     -4.395923      7.630628
  C      -4.047639     -3.830871      7.237579
  O      -4.505005     -3.816007      6.072456
  H      -1.569116     -2.046124      0.027259
  H      -2.629747      0.489169     -2.256483
  H      -5.003542      2.321065      0.168860
  H      -5.127660      0.833097      1.928313
  H      -5.378197     -0.413380      3.773192
  H      -6.578487     -4.314227      5.520400
  H      -8.168866     -3.902696      6.943088
  H     -10.973837     -2.328259      4.770233
  H      -8.981118     -2.443652      1.637484
  H      -7.354122     -2.694994      0.257194
  H      -0.498348     -6.795883      6.765726
  H       0.459088     -7.029785     10.184392
  H      -1.531330     -3.983804     11.452208
  H      -2.970979     -3.564830      9.613037
  H      -4.703124     -3.429962      8.035562
  N      -2.026354     -2.812841      5.004952
  N      -0.676075     -3.071872      5.399772
  H      -0.446286     -2.564007      6.269927
  H      -0.029289     -2.723870      4.673609
  H      -0.474103     -4.080651      5.558516
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.898548971953
  N      -2.653282     -3.049100      2.296216
  C      -1.614361     -3.829123      1.612535
  C      -1.477255     -5.191291      2.262154
  N      -2.799223     -5.582820      2.806792
  C      -3.807320     -5.724919      1.709982
  C      -5.183290     -5.687960      2.320857
  N      -5.217816     -4.603769      3.307207
  Mo     -3.374126     -3.889997      4.179992
  N      -2.455197     -5.444215      5.433559
  C      -1.948623     -6.672376      4.807827
  C      -2.718931     -6.872772      3.538216
  H      -2.103754     -7.541466      5.466227
  H      -0.861656     -6.613623      4.616259
  H      -3.742783     -7.188448      3.772083
  H      -2.257217     -7.633670      2.888661
  H      -5.921583     -5.554290      1.518101
  H      -5.447628     -6.641047      2.817554
  H      -3.717297     -4.871648      1.034963
  H      -3.602209     -6.656850      1.159706
  H      -0.644907     -3.304388      1.641276
  H      -1.872163     -3.954600      0.550263
  H      -0.757201     -5.179641      3.089813
  H      -1.135749     -5.942503      1.529719
  C      -2.974415     -1.884771      1.710016
  C      -2.334700     -1.457669      0.499502
  C      -2.680023     -0.305916     -0.173747
  C      -1.992788     -0.072543     -1.488253
  O      -0.893225     -0.536723     -1.740909
  C      -3.709760      0.554539      0.324592
  C      -4.056854      1.849254     -0.275565
  O      -3.427827      2.406726     -1.163833
  C      -4.333398      0.185912      1.502242
  C      -3.987734     -0.981865      2.219406
  C      -4.650396     -1.176035      3.445213
  O      -4.475388     -2.130012      4.254984
  C      -6.467232     -3.990918      3.411972
  C      -7.116282     -3.956491      4.660408
  C      -8.378894     -3.394319      4.858035
  C      -8.865136     -3.430680      6.264525
  O      -9.838074     -2.851757      6.712501
  C      -9.078572     -2.829842      3.760263
  C     -10.452911     -2.258904      3.831655
  O     -10.980660     -1.718003      2.870597
  C      -8.439324     -2.841567      2.520679
  C      -7.163173     -3.383710      2.312598
  C      -6.604854     -3.127353      0.969511
  O      -5.472647     -3.380791      0.574606
  C      -2.120914     -5.294151      6.740423
  C      -1.067928     -6.052082      7.342621
  C      -0.630780     -5.819650      8.633875
  C       0.507235     -6.668970      9.123670
  O       1.397974     -7.045496      8.381269
  C      -1.285930     -4.861631      9.464485
  C      -0.783817     -4.514526     10.799169
  O       0.314175     -4.844787     11.227731
  C      -2.390890     -4.201651      8.948716
  C      -2.809006     -4.374712      7.614374
  C      -4.058414     -3.820655      7.224102
  O      -4.527777     -3.830913      6.063219
  H      -1.546493     -2.052358      0.044092
  H      -2.564767      0.509632     -2.236005
  H      -4.963637      2.328551      0.168656
  H      -5.106148      0.836679      1.922784
  H      -5.390989     -0.419913      3.754891
  H      -6.610845     -4.415163      5.507973
  H      -8.216858     -4.049601      6.932525
  H     -10.978692     -2.357350      4.801605
  H      -8.965376     -2.385350      1.676854
  H      -7.327654     -2.605540      0.296465
  H      -0.531189     -6.809402      6.773309
  H       0.461145     -6.981474     10.184047
  H      -1.477599     -3.893387     11.412244
  H      -2.951115     -3.509647      9.584211
  H      -4.707749     -3.409926      8.020100
  N      -2.052647     -2.815939      5.008092
  N      -0.694449     -3.065055      5.381343
  H      -0.463192     -2.563164      6.254715
  H      -0.052000     -2.711125      4.653567
  H      -0.479218     -4.073132      5.531784
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.898715114010
  N      -2.655266     -3.066508      2.292347
  C      -1.613449     -3.851269      1.619412
  C      -1.494477     -5.218905      2.265006
  N      -2.823103     -5.603547      2.798213
  C      -3.822895     -5.738250      1.693058
  C      -5.203483     -5.700235      2.292626
  N      -5.235027     -4.628933      3.294215
  Mo     -3.400333     -3.908997      4.171097
  N      -2.480975     -5.451283      5.422720
  C      -1.990656     -6.692944      4.808194
  C      -2.756809     -6.891045      3.534675
  H      -2.164007     -7.555183      5.471637
  H      -0.901420     -6.652057      4.623673
  H      -3.784849     -7.198461      3.763129
  H      -2.296661     -7.659533      2.891813
  H      -5.934156     -5.549655      1.486160
  H      -5.478190     -6.657288      2.776639
  H      -3.719048     -4.880976      1.023085
  H      -3.615714     -6.669012      1.139556
  H      -0.638358     -3.336344      1.668055
  H      -1.855479     -3.966977      0.551091
  H      -0.780448     -5.217426      3.097911
  H      -1.153134     -5.968099      1.530170
  C      -2.954256     -1.892300      1.715269
  C      -2.290129     -1.456438      0.519398
  C      -2.610823     -0.293216     -0.144503
  C      -1.902723     -0.050213     -1.446795
  O      -0.803079     -0.520475     -1.687955
  C      -3.638628      0.569405      0.347578
  C      -3.960261      1.873065     -0.245112
  O      -3.304314      2.437552     -1.112307
  C      -4.287078      0.192820      1.509527
  C      -3.967156     -0.985447      2.218908
  C      -4.663427     -1.190098      3.425791
  O      -4.517123     -2.153292      4.229386
  C      -6.489101     -4.025446      3.414234
  C      -7.145074     -4.046634      4.658979
  C      -8.402826     -3.480820      4.875705
  C      -8.899933     -3.579503      6.276168
  O      -9.865145     -3.006308      6.748249
  C      -9.088136     -2.856970      3.801525
  C     -10.457227     -2.271744      3.892785
  O     -10.975569     -1.681113      2.954435
  C      -8.444065     -2.820892      2.564476
  C      -7.174897     -3.369652      2.337476
  C      -6.614548     -3.080543      1.001255
  O      -5.502311     -3.369986      0.586018
  C      -2.142392     -5.285792      6.726259
  C      -1.093493     -6.042339      7.335883
  C      -0.636344     -5.776588      8.613536
  C       0.505276     -6.617398      9.111083
  O       1.394763     -6.991456      8.366075
  C      -1.269478     -4.784807      9.423197
  C      -0.732493     -4.393690     10.730764
  O       0.370846     -4.728143     11.143559
  C      -2.380358     -4.135107      8.908278
  C      -2.819904     -4.345591      7.587096
  C      -4.077700     -3.810319      7.203058
  O      -4.562625     -3.849782      6.048501
  H      -1.503068     -2.054078      0.069679
  H      -2.462665      0.540717     -2.198351
  H      -4.875051      2.354384      0.183106
  H      -5.060405      0.845175      1.923761
  H      -5.409602     -0.434410      3.722678
  H      -6.650185     -4.550855      5.486910
  H      -8.262627     -4.241170      6.918980
  H     -10.986943     -2.405133      4.856950
  H      -8.962327     -2.323735      1.739297
  H      -7.315519     -2.502146      0.355004
  H      -0.572214     -6.821336      6.780096
  H       0.459043     -6.923418     10.176792
  H      -1.403068     -3.738325     11.338084
  H      -2.926958     -3.421060      9.532683
  H      -4.717865     -3.390892      7.998500
  N      -2.097133     -2.818737      5.007115
  N      -0.730348     -3.050173      5.357019
  H      -0.489220     -2.548618      6.230479
  H      -0.096562     -2.694383      4.623213
  H      -0.501002     -4.055457      5.503617
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.898923661436
  N      -2.660713     -3.079437      2.286381
  C      -1.626382     -3.870264      1.607597
  C      -1.507942     -5.236490      2.256250
  N      -2.835455     -5.620326      2.791062
  C      -3.837232     -5.762882      1.688984
  C      -5.217717     -5.719417      2.287869
  N      -5.244167     -4.646964      3.287738
  Mo     -3.415419     -3.922885      4.162362
  N      -2.486277     -5.452024      5.412583
  C      -1.996858     -6.696967      4.803652
  C      -2.765601     -6.902625      3.534229
  H      -2.169440     -7.554644      5.471772
  H      -0.908950     -6.654900      4.616144
  H      -3.792449     -7.208829      3.766607
  H      -2.306150     -7.674773      2.895098
  H      -5.947656     -5.566987      1.481615
  H      -5.493478     -6.673365      2.776438
  H      -3.731341     -4.912952      1.010741
  H      -3.632718     -6.698939      1.144412
  H      -0.648014     -3.361068      1.650377
  H      -1.875182     -3.984956      0.539961
  H      -0.795136     -5.229806      3.090169
  H      -1.165151     -5.987936      1.523996
  C      -2.946244     -1.897333      1.718690
  C      -2.274345     -1.456815      0.527792
  C      -2.578439     -0.283392     -0.125092
  C      -1.865985     -0.035075     -1.424087
  O      -0.765281     -0.506163     -1.662265
  C      -3.596593      0.586012      0.374023
  C      -3.899907      1.897480     -0.207792
  O      -3.239474      2.459368     -1.073309
  C      -4.252900      0.205095      1.529783
  C      -3.950425     -0.983817      2.227931
  C      -4.665234     -1.195760      3.423476
  O      -4.543619     -2.171125      4.216886
  C      -6.499901     -4.047361      3.414397
  C      -7.158370     -4.090113      4.656302
  C      -8.412896     -3.518298      4.880625
  C      -8.912505     -3.634949      6.278260
  O      -9.867167     -3.053038      6.760736
  C      -9.090276     -2.868510      3.817237
  C     -10.449225     -2.264930      3.920509
  O     -10.955287     -1.645193      2.996706
  C      -8.446811     -2.818648      2.581140
  C      -7.181142     -3.373694      2.347339
  C      -6.617535     -3.078748      1.014318
  O      -5.505383     -3.379085      0.598102
  C      -2.149133     -5.278588      6.714351
  C      -1.098153     -6.027332      7.328642
  C      -0.636406     -5.745750      8.601290
  C       0.511807     -6.575402      9.102969
  O       1.399148     -6.961094      8.360447
  C      -1.267961     -4.747295      9.402118
  C      -0.722088     -4.339216     10.701546
  O       0.382861     -4.668645     11.111749
  C      -2.385463     -4.109983      8.886124
  C      -2.831526     -4.336586      7.569141
  C      -4.096619     -3.817545      7.185849
  O      -4.585790     -3.871130      6.033173
  H      -1.491614     -2.058665      0.074337
  H      -2.419896      0.562592     -2.174737
  H      -4.808792      2.385654      0.221475
  H      -5.021447      0.860686      1.947402
  H      -5.407713     -0.436299      3.718415
  H      -6.666058     -4.610712      5.476153
  H      -8.287588     -4.319380      6.908647
  H     -10.984838     -2.415557      4.878617
  H      -8.960694     -2.303941      1.764787
  H      -7.312564     -2.482614      0.373888
  H      -0.575805     -6.807228      6.778175
  H       0.470703     -6.870931     10.170743
  H      -1.386480     -3.670716     11.301600
  H      -2.931556     -3.393815      9.506203
  H      -4.735653     -3.395781      7.980377
  N      -2.122429     -2.817020      4.993952
  N      -0.754142     -3.036283      5.343544
  H      -0.512584     -2.523522      6.210211
  H      -0.118027     -2.690464      4.604727
  H      -0.522508     -4.039746      5.504214
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.899271791556
  N      -2.655879     -3.093774      2.278441
  C      -1.635813     -3.896921      1.593160
  C      -1.525144     -5.256906      2.251298
  N      -2.856150     -5.630022      2.780267
  C      -3.856167     -5.773203      1.677316
  C      -5.238669     -5.731497      2.275343
  N      -5.259782     -4.668036      3.284743
  Mo     -3.438369     -3.928933      4.146765
  N      -2.498799     -5.445076      5.394471
  C      -2.024068     -6.701493      4.796183
  C      -2.796581     -6.907729      3.530412
  H      -2.207977     -7.549283      5.471826
  H      -0.937762     -6.670955      4.606507
  H      -3.824909     -7.200637      3.766830
  H      -2.347167     -7.687686      2.894385
  H      -5.965739     -5.567143      1.469840
  H      -5.516247     -6.687449      2.758083
  H      -3.751732     -4.925299      0.995966
  H      -3.652428     -6.711116      1.135417
  H      -0.652995     -3.398502      1.622035
  H      -1.896811     -4.013277      0.530185
  H      -0.821317     -5.238962      3.091946
  H      -1.177875     -6.017471      1.531426
  C      -2.918708     -1.903397      1.717587
  C      -2.225956     -1.461505      0.539428
  C      -2.503640     -0.278689     -0.108194
  C      -1.764007     -0.026661     -1.391463
  O      -0.656545     -0.492463     -1.606220
  C      -3.517106      0.601243      0.384546
  C      -3.793268      1.918737     -0.192425
  O      -3.117894      2.472901     -1.051958
  C      -4.193439      0.219196      1.527626
  C      -3.916308     -0.979543      2.220167
  C      -4.664899     -1.195254      3.394561
  O      -4.583488     -2.182727      4.178317
  C      -6.519377     -4.079700      3.430548
  C      -7.181268     -4.171643      4.667013
  C      -8.435557     -3.603597      4.909059
  C      -8.939593     -3.767381      6.300360
  O      -9.885909     -3.189962      6.804540
  C      -9.107588     -2.911605      3.869179
  C     -10.464452     -2.304427      3.993600
  O     -10.960433     -1.638761      3.098145
  C      -8.461155     -2.817779      2.636997
  C      -7.195313     -3.367558      2.387583
  C      -6.625125     -3.037787      1.065401
  O      -5.516533     -3.346834      0.641586
  C      -2.159722     -5.261359      6.693120
  C      -1.110515     -6.004779      7.311549
  C      -0.642593     -5.708405      8.578413
  C       0.503968     -6.536618      9.085737
  O       1.384931     -6.940447      8.344501
  C      -1.266023     -4.698209      9.368901
  C      -0.712443     -4.272415     10.660437
  O       0.389639     -4.606010     11.074775
  C      -2.386130     -4.067933      8.851300
  C      -2.841682     -4.311261      7.539965
  C      -4.113084     -3.801706      7.161526
  O      -4.611269     -3.866023      6.013399
  H      -1.442414     -2.067990      0.091989
  H      -2.302488      0.571306     -2.154939
  H      -4.698794      2.417435      0.228054
  H      -4.959505      0.879691      1.940227
  H      -5.405666     -0.429662      3.675859
  H      -6.689703     -4.720786      5.468707
  H      -8.327073     -4.484322      6.902204
  H     -11.008352     -2.496452      4.939168
  H      -8.973091     -2.273017      1.839214
  H      -7.309593     -2.408924      0.444326
  H      -0.591977     -6.791623      6.768146
  H       0.470433     -6.814210     10.158386
  H      -1.366271     -3.581461     11.246985
  H      -2.925709     -3.343436      9.465764
  H      -4.742831     -3.370510      7.958988
  N      -2.172333     -2.799803      4.986288
  N      -0.795428     -2.988312      5.312110
  H      -0.544397     -2.461603      6.165273
  H      -0.177027     -2.643706      4.555101
  H      -0.550304     -3.986724      5.483569
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.899704433350
  N      -2.653726     -3.107728      2.262861
  C      -1.655477     -3.925771      1.561095
  C      -1.541811     -5.274017      2.235259
  N      -2.872136     -5.640470      2.767780
  C      -3.874258     -5.791348      1.668510
  C      -5.255751     -5.749827      2.271445
  N      -5.273133     -4.688000      3.282631
  Mo     -3.455117     -3.932442      4.126664
  N      -2.499335     -5.431917      5.376181
  C      -2.030786     -6.695580      4.787960
  C      -2.812667     -6.911689      3.529385
  H      -2.213600     -7.534235      5.474210
  H      -0.946827     -6.665733      4.589450
  H      -3.840756     -7.195575      3.776341
  H      -2.372652     -7.698573      2.896205
  H      -5.984310     -5.581341      1.468209
  H      -5.530130     -6.706857      2.753848
  H      -3.777655     -4.947949      0.978974
  H      -3.672543     -6.734325      1.132197
  H      -0.667947     -3.437131      1.560002
  H      -1.942693     -4.049502      0.505355
  H      -0.842575     -5.235789      3.078779
  H      -1.189871     -6.046215      1.531561
  C      -2.893814     -1.907321      1.713083
  C      -2.189449     -1.466229      0.542288
  C      -2.439960     -0.270377     -0.093695
  C      -1.684277     -0.014620     -1.365708
  O      -0.571830     -0.475053     -1.562209
  C      -3.438573      0.626075      0.403922
  C      -3.689882      1.951817     -0.164948
  O      -3.000885      2.496126     -1.019495
  C      -4.127523      0.243582      1.538310
  C      -3.877333     -0.969713      2.218553
  C      -4.656469     -1.189993      3.371228
  O      -4.620669     -2.193169      4.138614
  C      -6.536154     -4.110028      3.445180
  C      -7.196911     -4.238500      4.678281
  C      -8.448683     -3.672171      4.936356
  C      -8.950069     -3.865064      6.324733
  O      -9.887596     -3.286702      6.844722
  C      -9.118533     -2.949015      3.916393
  C     -10.471086     -2.338701      4.061054
  O     -10.960571     -1.635549      3.190449
  C      -8.476435     -2.826011      2.685019
  C      -7.214042     -3.374355      2.420595
  C      -6.645987     -3.025130      1.103321
  O      -5.545402     -3.346514      0.668549
  C      -2.163137     -5.240583      6.674417
  C      -1.114110     -5.979025      7.300496
  C      -0.651199     -5.676460      8.567910
  C       0.493227     -6.500404      9.082343
  O       1.371758     -6.914621      8.343461
  C      -1.277507     -4.660873      9.349210
  C      -0.731450     -4.223051     10.640272
  O       0.366137     -4.555882     11.068162
  C      -2.399435     -4.036522      8.824217
  C      -2.854174     -4.289827      7.514041
  C      -4.132048     -3.790694      7.134940
  O      -4.632239     -3.862186      5.989226
  H      -1.418036     -2.082534      0.089660
  H      -2.209970      0.582502     -2.136686
  H      -4.586549      2.467181      0.256671
  H      -4.887147      0.911816      1.952285
  H      -5.391713     -0.414825      3.643345
  H      -6.703989     -4.808541      5.464688
  H      -8.345681     -4.606029      6.905333
  H     -11.020039     -2.563557      4.995882
  H      -8.989782     -2.260540      1.902207
  H      -7.324290     -2.373817      0.497581
  H      -0.591161     -6.767757      6.762857
  H       0.462816     -6.763512     10.157722
  H      -1.384553     -3.525937     11.214429
  H      -2.940044     -3.307466      9.432623
  H      -4.758959     -3.358864      7.934778
  N      -2.208932     -2.779020      4.958207
  N      -0.826204     -2.951067      5.269885
  H      -0.562974     -2.398978      6.101870
  H      -0.226009     -2.622078      4.491580
  H      -0.578104     -3.944055      5.464764
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.900194402082
  N      -2.649799     -3.117787      2.244609
  C      -1.668512     -3.952053      1.535096
  C      -1.560799     -5.290705      2.222980
  N      -2.893833     -5.646529      2.756588
  C      -3.896641     -5.800059      1.659657
  C      -5.276517     -5.759110      2.267262
  N      -5.288851     -4.703619      3.284201
  Mo     -3.471975     -3.927306      4.103842
  N      -2.503136     -5.410267      5.355254
  C      -2.046976     -6.685726      4.780967
  C      -2.840015     -6.911742      3.529695
  H      -2.230291     -7.512930      5.481396
  H      -0.964545     -6.664428      4.573440
  H      -3.868801     -7.183958      3.787422
  H      -2.411384     -7.707045      2.899860
  H      -6.006720     -5.580636      1.466635
  H      -5.552048     -6.720211      2.739587
  H      -3.807759     -4.958527      0.968577
  H      -3.696432     -6.743341      1.124571
  H      -0.675732     -3.474400      1.514873
  H      -1.970734     -4.081967      0.483551
  H      -0.865286     -5.240796      3.068860
  H      -1.207739     -6.074149      1.533581
  C      -2.865090     -1.908918      1.701732
  C      -2.140047     -1.472179      0.543089
  C      -2.357096     -0.264570     -0.082851
  C      -1.572801     -0.007664     -1.335968
  O      -0.457141     -0.469849     -1.508008
  C      -3.343528      0.648167      0.411407
  C      -3.564592      1.983194     -0.148550
  O      -2.856094      2.519191     -0.992230
  C      -4.055221      0.267149      1.532952
  C      -3.838378     -0.958490      2.203141
  C      -4.650480     -1.180315      3.332089
  O      -4.654955     -2.192735      4.087813
  C      -6.555725     -4.139167      3.468651
  C      -7.214935     -4.312990      4.696327
  C      -8.469024     -3.759345      4.973033
  C      -8.969174     -3.995699      6.354827
  O      -9.900276     -3.425623      6.894376
  C      -9.140771     -3.003251      3.978703
  C     -10.498289     -2.405676      4.143828
  O     -10.986306     -1.664201      3.303175
  C      -8.500845     -2.838599      2.750807
  C      -7.238464     -3.377649      2.467585
  C      -6.675781     -3.000228      1.156781
  O      -5.587089     -3.329544      0.702860
  C      -2.167104     -5.211558      6.653417
  C      -1.121356     -5.948888      7.284685
  C      -0.662302     -5.644267      8.552979
  C       0.471677     -6.476471      9.075939
  O       1.343068     -6.910322      8.340343
  C      -1.286355     -4.620934      9.327156
  C      -0.748121     -4.176800     10.619192
  O       0.341974     -4.514397     11.061755
  C      -2.405525     -3.996763      8.796463
  C      -2.859545     -4.256329      7.487276
  C      -4.140358     -3.758509      7.108357
  O      -4.645592     -3.835616      5.966146
  H      -1.375407     -2.099580      0.092811
  H      -2.080028      0.592279     -2.116953
  H      -4.453843      2.512409      0.270780
  H      -4.809797      0.944925      1.942737
  H      -5.379521     -0.395370      3.592157
  H      -6.719578     -4.907586      5.462486
  H      -8.372220     -4.762132      6.907217
  H     -11.051689     -2.674390      5.064316
  H      -9.018113     -2.251257      1.986533
  H      -7.349346     -2.324669      0.573829
  H      -0.598473     -6.740922      6.751701
  H       0.443148     -6.723046     10.155584
  H      -1.400960     -3.470416     11.182088
  H      -2.944476     -3.262051      9.400176
  H      -4.763426     -3.322739      7.910692
  N      -2.249931     -2.747630      4.935486
  N      -0.855855     -2.901530      5.211378
  H      -0.574357     -2.330712      6.023735
  H      -0.290450     -2.575959      4.407075
  H      -0.592896     -3.888322      5.412263
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.900779488018
  N      -2.649979     -3.129696      2.219977
  C      -1.689820     -3.980902      1.500376
  C      -1.585162     -5.311302      2.200359
  N      -2.917765     -5.659074      2.743267
  C      -3.924180     -5.816676      1.651549
  C      -5.300871     -5.774981      2.267249
  N      -5.306004     -4.722459      3.285944
  Mo     -3.487939     -3.925209      4.075696
  N      -2.502641     -5.385603      5.332116
  C      -2.055234     -6.672437      4.774090
  C      -2.862311     -6.916029      3.532050
  H      -2.231682     -7.487931      5.491666
  H      -0.974043     -6.658311      4.555253
  H      -3.890314     -7.181232      3.804104
  H      -2.441963     -7.720453      2.908234
  H      -6.035548     -5.588320      1.470537
  H      -5.578741     -6.740505      2.729601
  H      -3.841898     -4.973890      0.961026
  H      -3.725580     -6.759303      1.114714
  H      -0.691510     -3.514938      1.461199
  H      -2.008463     -4.115941      0.453541
  H      -0.885220     -5.254883      3.042547
  H      -1.236187     -6.103832      1.519536
  C      -2.838600     -1.910214      1.687108
  C      -2.096324     -1.479306      0.538563
  C      -2.274188     -0.255931     -0.069052
  C      -1.464461      0.002954     -1.303773
  O      -0.351338     -0.470206     -1.457930
  C      -3.239828      0.675184      0.429663
  C      -3.423058      2.024641     -0.111745
  O      -2.691006      2.554173     -0.939204
  C      -3.974159      0.295127      1.537949
  C      -3.796557     -0.945998      2.191560
  C      -4.640710     -1.170428      3.296423
  O      -4.687356     -2.191941      4.035606
  C      -6.575947     -4.171051      3.491846
  C      -7.229441     -4.384023      4.715415
  C      -8.484610     -3.843924      5.010805
  C      -8.979532     -4.118302      6.386870
  O      -9.904119     -3.554183      6.943863
  C      -9.161567     -3.060305      4.041158
  C     -10.522708     -2.476435      4.226693
  O     -11.009377     -1.696993      3.418448
  C      -8.527215     -2.858444      2.815842
  C      -7.265684     -3.388425      2.512820
  C      -6.711487     -2.985519      1.206364
  O      -5.634787     -3.318544      0.730056
  C      -2.168673     -5.176515      6.631261
  C      -1.124827     -5.909939      7.269268
  C      -0.674664     -5.603722      8.540215
  C       0.447863     -6.442037      9.074420
  O       1.312551     -6.894281      8.343721
  C      -1.302354     -4.575503      9.306980
  C      -0.779203     -4.127526     10.603201
  O       0.302860     -4.466078     11.064208
  C      -2.417544     -3.950260      8.766455
  C      -2.865383     -4.217487      7.457624
  C      -4.148718     -3.728718      7.077238
  O      -4.657336     -3.816425      5.938249
  H      -1.348115     -2.123120      0.083917
  H      -1.952210      0.614954     -2.087879
  H      -4.301991      2.569960      0.311122
  H      -4.716571      0.986138      1.948631
  H      -5.362435     -0.373524      3.545933
  H      -6.728883     -5.000127      5.462383
  H      -8.387584     -4.907037      6.914945
  H     -11.078382     -2.790194      5.131508
  H      -9.049214     -2.251650      2.069566
  H      -7.382715     -2.289530      0.646998
  H      -0.599302     -6.705141      6.742094
  H       0.418722     -6.670126     10.159068
  H      -1.438311     -3.418367     11.155377
  H      -2.960362     -3.211561      9.364447
  H      -4.773830     -3.293856      7.879694
  N      -2.289636     -2.715205      4.903959
  N      -0.884415     -2.858789      5.139307
  H      -0.583242     -2.269596      5.931649
  H      -0.356958     -2.538647      4.309062
  H      -0.605406     -3.839926      5.343268
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.901411313896
  N      -2.650318     -3.143186      2.194170
  C      -1.711227     -4.011323      1.466829
  C      -1.613191     -5.337090      2.176485
  N      -2.945241     -5.674075      2.730592
  C      -3.956134     -5.835620      1.644577
  C      -5.329390     -5.790710      2.266233
  N      -5.325101     -4.741072      3.286273
  Mo     -3.505124     -3.924302      4.045968
  N      -2.503615     -5.359562      5.308804
  C      -2.066407     -6.658102      4.768559
  C      -2.888498     -6.920438      3.537081
  H      -2.236269     -7.460967      5.502939
  H      -0.986548     -6.654773      4.539302
  H      -3.915493     -7.177978      3.823564
  H      -2.475732     -7.736441      2.922777
  H      -6.067263     -5.595816      1.472866
  H      -5.613025     -6.759051      2.719828
  H      -3.875253     -4.991327      0.955900
  H      -3.759677     -6.776905      1.105713
  H      -0.706327     -3.559530      1.415808
  H      -2.041314     -4.148127      0.422961
  H      -0.905460     -5.280874      3.012718
  H      -1.272419     -6.137065      1.499258
  C      -2.810432     -1.912538      1.672608
  C      -2.050463     -1.486457      0.534241
  C      -2.186429     -0.246296     -0.050328
  C      -1.352402      0.015479     -1.267548
  O      -0.244708     -0.473795     -1.407923
  C      -3.128895      0.701171      0.456713
  C      -3.267677      2.066800     -0.059631
  O      -2.512497      2.590585     -0.869238
  C      -3.888501      0.320875      1.549086
  C      -3.753868     -0.935808      2.181992
  C      -4.633855     -1.163256      3.260697
  O      -4.721541     -2.192491      3.981887
  C      -6.597743     -4.202775      3.513343
  C      -7.244916     -4.453182      4.732538
  C      -8.502445     -3.928902      5.046524
  C      -8.995264     -4.243806      6.413982
  O      -9.910230     -3.685078      6.991944
  C      -9.184767     -3.118957      4.102813
  C     -10.551073     -2.551457      4.308001
  O     -11.037186     -1.734499      3.536493
  C      -8.555489     -2.879524      2.881319
  C      -7.294536     -3.399544      2.557580
  C      -6.749904     -2.972941      1.254836
  O      -5.684132     -3.307289      0.756576
  C      -2.169542     -5.136951      6.607708
  C      -1.125050     -5.864038      7.251093
  C      -0.681512     -5.553157      8.523472
  C       0.431810     -6.397622      9.070275
  O       1.289452     -6.872246      8.346468
  C      -1.314308     -4.521131      9.282665
  C      -0.804217     -4.068266     10.581909
  O       0.271984     -4.404657     11.057376
  C      -2.428082     -3.902132      8.736098
  C      -2.870586     -4.176380      7.427108
  C      -4.158735     -3.699620      7.044794
  O      -4.672286     -3.800833      5.909107
  H      -1.321411     -2.147267      0.073177
  H      -1.819150      0.644791     -2.050919
  H      -4.133790      2.628676      0.368669
  H      -4.618116      1.025150      1.961480
  H      -5.346507     -0.354627      3.500105
  H      -6.738603     -5.089569      5.458960
  H      -8.411362     -5.056512      6.914843
  H     -11.109479     -2.913533      5.193312
  H      -9.082769     -2.254691      2.153689
  H      -7.418740     -2.256668      0.719332
  H      -0.597260     -6.662020      6.729349
  H       0.401713     -6.605541     10.159088
  H      -1.471060     -3.357285     11.125176
  H      -2.977284     -3.165109      9.330294
  H      -4.788244     -3.268642      7.845862
  N      -2.332515     -2.683152      4.872190
  N      -0.917262     -2.818955      5.060989
  H      -0.594815     -2.217197      5.836678
  H      -0.426089     -2.502218      4.207718
  H      -0.621593     -3.796412      5.262095
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.902130924727
  N      -2.651612     -3.158662      2.169178
  C      -1.736900     -4.041412      1.431247
  C      -1.645393     -5.366128      2.145528
  N      -2.974207     -5.691170      2.716259
  C      -3.992763     -5.858282      1.638698
  C      -5.362084     -5.810879      2.267375
  N      -5.346118     -4.762592      3.287643
  Mo     -3.523630     -3.927490      4.014365
  N      -2.505015     -5.334940      5.284325
  C      -2.076345     -6.643648      4.760798
  C      -2.912706     -6.925085      3.541288
  H      -2.238811     -7.435645      5.509604
  H      -0.997897     -6.651536      4.522021
  H      -3.937308     -7.176606      3.842534
  H      -2.505536     -7.753100      2.938641
  H      -6.104061     -5.609857      1.478149
  H      -5.651845     -6.780568      2.716324
  H      -3.910932     -5.012130      0.952395
  H      -3.797636     -6.797397      1.097338
  H      -0.725353     -3.605304      1.371413
  H      -2.078813     -4.176025      0.390970
  H      -0.924639     -5.315995      2.971421
  H      -1.318503     -6.170563      1.465311
  C      -2.783678     -1.916557      1.660075
  C      -2.007635     -1.494840      0.531309
  C      -2.098778     -0.236953     -0.024616
  C      -1.243014      0.028087     -1.226412
  O      -0.143788     -0.482109     -1.357941
  C      -3.014486      0.725101      0.496417
  C      -3.099905      2.107977      0.013244
  O      -2.317554      2.625130     -0.774490
  C      -3.800430      0.343636      1.570363
  C      -3.710860     -0.928451      2.177664
  C      -4.626622     -1.158704      3.229806
  O      -4.753738     -2.194840      3.930071
  C      -6.621366     -4.236806      3.533539
  C      -7.259327     -4.514980      4.750966
  C      -8.518144     -4.006097      5.081197
  C      -9.004949     -4.349006      6.443057
  O      -9.912340     -3.793846      7.037112
  C      -9.208748     -3.180100      4.158031
  C     -10.576521     -2.627011      4.381306
  O     -11.062922     -1.779237      3.644529
  C      -8.587762     -2.911711      2.938562
  C      -7.326734     -3.419906      2.597056
  C      -6.791122     -2.972020      1.297248
  O      -5.728273     -3.298032      0.784424
  C      -2.169304     -5.095315      6.581501
  C      -1.120349     -5.810845      7.227824
  C      -0.684161     -5.494787      8.501674
  C       0.423869     -6.338101      9.057788
  O       1.274325     -6.833150      8.340087
  C      -1.326978     -4.464526      9.255742
  C      -0.832830     -4.009872     10.560870
  O       0.239300     -4.338772     11.048766
  C      -2.439735     -3.849205      8.701403
  C      -2.875839     -4.132533      7.392984
  C      -4.169586     -3.675918      7.011303
  O      -4.687709     -3.794455      5.878889
  H      -1.300328     -2.173169      0.060890
  H      -1.687145      0.681184     -2.005083
  H      -3.951095      2.688909      0.448574
  H      -4.513442      1.061437      1.987658
  H      -5.329934     -0.338350      3.459684
  H      -6.743761     -5.162631      5.461826
  H      -8.425482     -5.178858      6.925357
  H     -11.135711     -3.033436      5.246921
  H      -9.120849     -2.274324      2.226580
  H      -7.462716     -2.244794      0.779621
  H      -0.587886     -6.608048      6.710085
  H       0.393721     -6.525671     10.151109
  H      -1.512606     -3.303255     11.097266
  H      -2.998936     -3.115689      9.292103
  H      -4.805802     -3.249821      7.809259
  N      -2.381431     -2.652626      4.845515
  N      -0.957553     -2.780801      4.983555
  H      -0.613824     -2.172840      5.745857
  H      -0.499293     -2.464531      4.110528
  H      -0.643509     -3.754752      5.176396
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.902895308116
  N      -2.651510     -3.178291      2.149972
  C      -1.761369     -4.074907      1.400576
  C      -1.679273     -5.400371      2.117851
  N      -3.005154     -5.709300      2.703419
  C      -4.030596     -5.882569      1.632796
  C      -5.396572     -5.831349      2.265694
  N      -5.368742     -4.784335      3.286898
  Mo     -3.544944     -3.934154      3.985151
  N      -2.509946     -5.313216      5.260882
  C      -2.092169     -6.631750      4.754298
  C      -2.941857     -6.929463      3.547409
  H      -2.251326     -7.411740      5.515614
  H      -1.016003     -6.651687      4.507191
  H      -3.964530     -7.171319      3.861961
  H      -2.542039     -7.770799      2.957769
  H      -6.140337     -5.624965      1.479600
  H      -5.691998     -6.799780      2.715257
  H      -3.945865     -5.036619      0.945148
  H      -3.836641     -6.822044      1.091665
  H      -0.742702     -3.657175      1.333029
  H      -2.115451     -4.203868      0.363662
  H      -0.947912     -5.356327      2.934893
  H      -1.367318     -6.209195      1.434733
  C      -2.755298     -1.924959      1.655751
  C      -1.963786     -1.503544      0.537498
  C      -2.011235     -0.228832      0.013173
  C      -1.134334      0.042309     -1.173638
  O      -0.044225     -0.487743     -1.299264
  C      -2.901931      0.744818      0.551662
  C      -2.933082      2.142377      0.104730
  O      -2.125293      2.651590     -0.661770
  C      -3.714038      0.359760      1.604559
  C      -3.667536     -0.927382      2.182763
  C      -4.621285     -1.160730      3.204893
  O      -4.789446     -2.205368      3.880207
  C      -6.645611     -4.269131      3.549477
  C      -7.276039     -4.573416      4.764366
  C      -8.537033     -4.078240      5.108732
  C      -9.020367     -4.446412      6.464542
  O      -9.916316     -3.891901      7.076750
  C      -9.234878     -3.238113      4.204090
  C     -10.606242     -2.699881      4.441823
  O     -11.092450     -1.824851      3.739527
  C      -8.619364     -2.941598      2.988229
  C      -7.356806     -3.437256      2.632165
  C      -6.826378     -2.967987      1.336972
  O      -5.765847     -3.287962      0.813878
  C      -2.169953     -5.054724      6.553959
  C      -1.112773     -5.755251      7.201768
  C      -0.678307     -5.427431      8.473520
  C       0.431024     -6.265571      9.037501
  O       1.276308     -6.778297      8.325621
  C      -1.331170     -4.399079      9.221310
  C      -0.846232     -3.936132     10.527900
  O       0.226819     -4.253007     11.020960
  C      -2.448654     -3.798249      8.665065
  C      -2.883418     -4.092075      7.357850
  C      -4.187042     -3.658212      6.978332
  O      -4.710950     -3.795188      5.849615
  H      -1.277854     -2.195015      0.055118
  H      -1.554621      0.718580     -1.945853
  H      -3.767196      2.742811      0.547012
  H      -4.412346      1.087798      2.027925
  H      -5.317492     -0.330417      3.424234
  H      -6.751765     -5.229958      5.461311
  H      -8.449616     -5.293742      6.926429
  H     -11.168954     -3.148332      5.284460
  H      -9.158184     -2.293562      2.290482
  H      -7.497275     -2.228010      0.835894
  H      -0.575783     -6.552363      6.688291
  H       0.403765     -6.433195     10.133522
  H      -1.536604     -3.234077     11.058921
  H      -3.017140     -3.071118      9.253485
  H      -4.828400     -3.236590      7.773773
  N      -2.431425     -2.627016      4.817824
  N      -1.002315     -2.747939      4.900844
  H      -0.634359     -2.134630      5.648503
  H      -0.574067     -2.436093      4.009321
  H      -0.674331     -3.720079      5.086391
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.903699961156
  N      -2.648596     -3.198543      2.139320
  C      -1.783396     -4.105015      1.374895
  C      -1.712283     -5.433436      2.089408
  N      -3.034290     -5.723583      2.689206
  C      -4.067022     -5.904066      1.625572
  C      -5.429633     -5.852945      2.263620
  N      -5.391996     -4.806818      3.287389
  Mo     -3.569117     -3.942726      3.958155
  N      -2.518438     -5.296006      5.237985
  C      -2.111428     -6.622175      4.745258
  C      -2.970621     -6.930763      3.549775
  H      -2.271863     -7.392004      5.514885
  H      -1.037854     -6.652258      4.492149
  H      -3.991373     -7.161796      3.874569
  H      -2.578785     -7.783694      2.971519
  H      -6.175653     -5.643884      1.481603
  H      -5.725596     -6.818506      2.719625
  H      -3.982135     -5.060574      0.933765
  H      -3.872200     -6.844739      1.086581
  H      -0.758752     -3.705998      1.299651
  H      -2.151698     -4.223375      0.342633
  H      -0.971874     -5.396263      2.898188
  H      -1.418104     -6.244959      1.401692
  C      -2.726412     -1.935570      1.660039
  C      -1.918597     -1.512409      0.554293
  C      -1.924515     -0.223540      0.061126
  C      -1.027800      0.053363     -1.111834
  O       0.055242     -0.493028     -1.230665
  C      -2.793027      0.759537      0.617468
  C      -2.769421      2.167528      0.206320
  O      -1.933910      2.665108     -0.537747
  C      -3.631779      0.370016      1.646521
  C      -3.625972     -0.930644      2.193714
  C      -4.618150     -1.166452      3.182621
  O      -4.825245     -2.219637      3.831869
  C      -6.671150     -4.301916      3.563545
  C      -7.291714     -4.620963      4.779500
  C      -8.553843     -4.136402      5.134348
  C      -9.029056     -4.510991      6.490607
  O      -9.917726     -3.954964      7.112589
  C      -9.261784     -3.295518      4.239609
  C     -10.634412     -2.770287      4.489220
  O     -11.124553     -1.881361      3.810266
  C      -8.655708     -2.983491      3.023494
  C      -7.391082     -3.465346      2.658461
  C      -6.866231     -2.980041      1.366146
  O      -5.799532     -3.285886      0.843592
  C      -2.172557     -5.019320      6.524907
  C      -1.104207     -5.702621      7.171217
  C      -0.668020     -5.363329      8.439634
  C       0.449541     -6.188842      9.003548
  O       1.289715     -6.713131      8.292414
  C      -1.331540     -4.340143      9.184088
  C      -0.852607     -3.867309     10.491080
  O       0.225256     -4.167603     10.983465
  C      -2.455631     -3.751953      8.627094
  C      -2.892689     -4.056411      7.322023
  C      -4.206569     -3.644981      6.948379
  O      -4.736162     -3.798527      5.823387
  H      -1.249632     -2.212570      0.060765
  H      -1.423781      0.749663     -1.879664
  H      -3.586610      2.789122      0.651174
  H      -4.318512      1.105102      2.075354
  H      -5.307315     -0.329021      3.391536
  H      -6.756440     -5.274400      5.470205
  H      -8.459669     -5.363377      6.944774
  H     -11.197190     -3.247644      5.315831
  H      -9.201965     -2.333467      2.334290
  H      -7.544255     -2.240037      0.871346
  H      -0.561411     -6.496192      6.659377
  H       0.430827     -6.339801     10.101521
  H      -1.553736     -3.172965     11.018999
  H      -3.031539     -3.030040      9.213919
  H      -4.849026     -3.225905      7.742640
  N      -2.489545     -2.604605      4.801993
  N      -1.058631     -2.708526      4.827220
  H      -0.666708     -2.090363      5.558134
  H      -0.659027     -2.402751      3.918424
  H      -0.714659     -3.676867      5.006253
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.904580053033
  N      -2.649486     -3.217566      2.133615
  C      -1.807798     -4.135026      1.354368
  C      -1.749114     -5.465872      2.065839
  N      -3.069578     -5.740059      2.675372
  C      -4.107049     -5.925095      1.617066
  C      -5.465980     -5.870716      2.261099
  N      -5.421221     -4.822259      3.283697
  Mo     -3.597804     -3.952637      3.934693
  N      -2.537601     -5.289050      5.217362
  C      -2.139258     -6.621596      4.736310
  C      -3.007353     -6.938611      3.549065
  H      -2.299481     -7.382266      5.514515
  H      -1.067789     -6.658311      4.477267
  H      -4.027411     -7.160203      3.882060
  H      -2.623530     -7.799792      2.977836
  H      -6.214699     -5.660043      1.482508
  H      -5.761259     -6.833509      2.722184
  H      -4.024432     -5.085542      0.919768
  H      -3.913907     -6.868562      1.081780
  H      -0.777449     -3.753907      1.270239
  H      -2.189673     -4.241470      0.325563
  H      -1.003068     -5.435385      2.869526
  H      -1.470039     -6.280668      1.376063
  C      -2.695083     -1.943642      1.675899
  C      -1.869438     -1.518104      0.585134
  C      -1.826417     -0.215204      0.131130
  C      -0.915720      0.064996     -1.030391
  O       0.134074     -0.537608     -1.178460
  C      -2.663356      0.781021      0.713512
  C      -2.580537      2.198674      0.346509
  O      -1.714977      2.682998     -0.370795
  C      -3.533008      0.387245      1.714837
  C      -3.577704     -0.929711      2.220746
  C      -4.609430     -1.168059      3.170098
  O      -4.860445     -2.232200      3.785613
  C      -6.701958     -4.326062      3.572521
  C      -7.309933     -4.652184      4.792780
  C      -8.576692     -4.183992      5.154212
  C      -9.038838     -4.555885      6.515842
  O      -9.930431     -4.007208      7.139622
  C      -9.302923     -3.358939      4.260601
  C     -10.684515     -2.859646      4.515347
  O     -11.189970     -1.973800      3.844416
  C      -8.708275     -3.039026      3.040601
  C      -7.437483     -3.499782      2.671367
  C      -6.926937     -3.010203      1.374678
  O      -5.860193     -3.303507      0.846832
  C      -2.185485     -4.997459      6.499317
  C      -1.101132     -5.658714      7.142074
  C      -0.651921     -5.295336      8.399662
  C       0.491898     -6.091342      8.955685
  O       1.329861     -6.611710      8.237788
  C      -1.323541     -4.273978      9.139539
  C      -0.836530     -3.772093     10.433331
  O       0.258463     -4.033590     10.910972
  C      -2.463314     -3.710875      8.589025
  C      -2.908904     -4.032748      7.290572
  C      -4.229780     -3.634378      6.922390
  O      -4.764785     -3.798032      5.801075
  H      -1.222141     -2.226358      0.074537
  H      -1.287986      0.789619     -1.783621
  H      -3.378918      2.839881      0.795798
  H      -4.205264      1.130341      2.153424
  H      -5.290569     -0.322882      3.370757
  H      -6.760964     -5.294817      5.482301
  H      -8.460531     -5.400818      6.969405
  H     -11.240291     -3.354525      5.336718
  H      -9.268730     -2.400706      2.352107
  H      -7.623030     -2.290559      0.876251
  H      -0.550247     -6.447916      6.631509
  H       0.506180     -6.211311     10.057394
  H      -1.547972     -3.088278     10.961079
  H      -3.040653     -2.987832      9.172406
  H      -4.868325     -3.210728      7.717207
  N      -2.539114     -2.596263      4.785680
  N      -1.108215     -2.687644      4.751959
  H      -0.688667     -2.052975      5.451870
  H      -0.745846     -2.404488      3.820789
  H      -0.751770     -3.649348      4.938422
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.905267680768
  N      -2.654959     -3.237569      2.145549
  C      -1.831208     -4.161078      1.349939
  C      -1.783263     -5.494728      2.053098
  N      -3.102591     -5.755347      2.668855
  C      -4.142836     -5.943518      1.613227
  C      -5.498711     -5.884999      2.261184
  N      -5.453840     -4.831404      3.281498
  Mo     -3.630145     -3.966628      3.925988
  N      -2.563899     -5.297257      5.208421
  C      -2.170424     -6.632081      4.733277
  C      -3.042305     -6.950831      3.549979
  H      -2.332311     -7.386643      5.516037
  H      -1.101084     -6.667803      4.469664
  H      -4.062289     -7.165779      3.886269
  H      -2.665536     -7.814566      2.978914
  H      -6.249164     -5.677170      1.484982
  H      -5.787117     -6.843094      2.732582
  H      -4.065715     -5.111824      0.905491
  H      -3.951854     -6.893038      1.085925
  H      -0.797890     -3.792971      1.254993
  H      -2.228210     -4.252028      0.325156
  H      -1.035554     -5.468954      2.854624
  H      -1.518621     -6.311286      1.361560
  C      -2.673426     -1.956037      1.707451
  C      -1.833757     -1.528160      0.629949
  C      -1.748044     -0.216115      0.209842
  C      -0.839447      0.062666     -0.952690
  O       0.196004     -0.560660     -1.125305
  C      -2.552964      0.794114      0.820234
  C      -2.415876      2.216411      0.492871
  O      -1.518997      2.683239     -0.196070
  C      -3.451303      0.397192      1.793911
  C      -3.541081     -0.934142      2.259786
  C      -4.605745     -1.174921      3.169749
  O      -4.893590     -2.250245      3.754319
  C      -6.736283     -4.338877      3.572976
  C      -7.337303     -4.658873      4.798433
  C      -8.612233     -4.206438      5.153961
  C      -9.064968     -4.559941      6.524878
  O      -9.966198     -4.019331      7.140115
  C      -9.356075     -3.414455      4.246638
  C     -10.750916     -2.945271      4.492534
  O     -11.276375     -2.084632      3.804565
  C      -8.766348     -3.098215      3.022558
  C      -7.484609     -3.533602      2.663505
  C      -6.981769     -3.040692      1.364791
  O      -5.899817     -3.294784      0.853512
  C      -2.201318     -4.993915      6.483561
  C      -1.094798     -5.629073      7.116562
  C      -0.618039     -5.230862      8.353753
  C       0.573003     -5.976040      8.884834
  O       1.391188     -6.500997      8.145404
  C      -1.293755     -4.211299      9.092066
  C      -0.781874     -3.664853     10.358358
  O       0.338611     -3.875655     10.804288
  C      -2.458498     -3.682555      8.558837
  C      -2.923906     -4.026542      7.272435
  C      -4.250251     -3.630906      6.913869
  O      -4.792402     -3.797554      5.796720
  H      -1.205627     -2.239597      0.100164
  H      -1.163616      0.859529     -1.652122
  H      -3.195478      2.877576      0.941550
  H      -4.112817      1.145126      2.241914
  H      -5.283493     -0.326741      3.362286
  H      -6.778839     -5.280480      5.497852
  H      -8.462409     -5.374185      6.994780
  H     -11.301188     -3.440149      5.317798
  H      -9.339476     -2.482468      2.324082
  H      -7.692648     -2.342909      0.859561
  H      -0.536292     -6.412742      6.604430
  H       0.631169     -6.079672      9.986457
  H      -1.501832     -3.000655     10.896008
  H      -3.030151     -2.953999      9.139947
  H      -4.874963     -3.193465      7.712811
  N      -2.573927     -2.605656      4.778153
  N      -1.146737     -2.695370      4.700007
  H      -0.698331     -2.035651      5.354771
  H      -0.811958     -2.463562      3.745999
  H      -0.792086     -3.648154      4.921008
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.905883671900
  N      -2.662647     -3.254581      2.140206
  C      -1.862642     -4.186247      1.328361
  C      -1.809797     -5.517042      2.035533
  N      -3.124652     -5.775581      2.664375
  C      -4.168849     -5.973125      1.616668
  C      -5.521744     -5.913743      2.272548
  N      -5.474954     -4.855860      3.287625
  Mo     -3.652379     -3.977793      3.908296
  N      -2.569080     -5.287701      5.192276
  C      -2.176187     -6.628590      4.731710
  C      -3.056338     -6.963705      3.557018
  H      -2.328670     -7.373369      5.526930
  H      -1.108277     -6.665480      4.459907
  H      -4.073891     -7.177223      3.902826
  H      -2.681839     -7.831820      2.991186
  H      -6.277035     -5.707232      1.499456
  H      -5.807584     -6.872665      2.744132
  H      -4.097801     -5.144755      0.904393
  H      -3.978751     -6.924401      1.092982
  H      -0.828515     -3.826090      1.212269
  H      -2.280446     -4.274275      0.311565
  H      -1.053339     -5.489204      2.828624
  H      -1.553498     -6.336683      1.344833
  C      -2.659972     -1.964728      1.721168
  C      -1.810279     -1.532298      0.655017
  C      -1.689524     -0.212257      0.270468
  C      -0.774465      0.071183     -0.883847
  O       0.221422     -0.601561     -1.097757
  C      -2.470687      0.801620      0.904962
  C      -2.294984      2.230315      0.622774
  O      -1.372766      2.695803     -0.033522
  C      -3.391606      0.399733      1.856431
  C      -3.517327     -0.940789      2.286713
  C      -4.613304     -1.187108      3.158689
  O      -4.934557     -2.270699      3.707315
  C      -6.758298     -4.366107      3.580394
  C      -7.362007     -4.689702      4.802786
  C      -8.638081     -4.238118      5.154896
  C      -9.094555     -4.592876      6.524125
  O     -10.000259     -4.053492      7.133961
  C      -9.378807     -3.442347      4.248050
  C     -10.775402     -2.975894      4.490621
  O     -11.295011     -2.103671      3.811420
  C      -8.784581     -3.121157      3.027285
  C      -7.502128     -3.557510      2.671264
  C      -6.990652     -3.058699      1.377974
  O      -5.910118     -3.316991      0.866444
  C      -2.199399     -4.970028      6.462729
  C      -1.087119     -5.595685      7.092376
  C      -0.603479     -5.185014      8.322593
  C       0.597649     -5.914989      8.849234
  O       1.412218     -6.438164      8.105902
  C      -1.278974     -4.162469      9.057686
  C      -0.762114     -3.600980     10.314597
  O       0.362484     -3.797367     10.755505
  C      -2.450413     -3.642711      8.528023
  C      -2.922559     -4.000999      7.248861
  C      -4.250999     -3.611270      6.895391
  O      -4.801885     -3.789588      5.784777
  H      -1.202329     -2.246086      0.104835
  H      -1.083813      0.888281     -1.566145
  H      -3.066755      2.895680      1.079622
  H      -4.043161      1.150350      2.314124
  H      -5.288023     -0.333981      3.344565
  H      -6.806595     -5.314709      5.502368
  H      -8.494994     -5.410423      6.995079
  H     -11.329183     -3.475642      5.310537
  H      -9.354020     -2.501226      2.329073
  H      -7.701397     -2.363568      0.868555
  H      -0.530327     -6.383108      6.583659
  H       0.685080     -5.983264      9.952047
  H      -1.485951     -2.942747     10.853951
  H      -3.022043     -2.911898      9.107873
  H      -4.870822     -3.170083      7.696801
  N      -2.614660     -2.594822      4.755272
  N      -1.187904     -2.668984      4.629323
  H      -0.727271     -1.966422      5.229209
  H      -0.897743     -2.486368      3.649544
  H      -0.810023     -3.603040      4.888553
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.905995630000
  N      -2.672395     -3.254273      2.152309
  C      -1.891023     -4.183035      1.318444
  C      -1.818413     -5.511992      2.021746
  N      -3.126504     -5.783760      2.661722
  C      -4.174477     -5.992983      1.621626
  C      -5.525146     -5.939983      2.284945
  N      -5.488069     -4.871490      3.288613
  Mo     -3.669154     -3.988389      3.908394
  N      -2.575128     -5.295834      5.188492
  C      -2.165976     -6.631795      4.726696
  C      -3.041900     -6.974823      3.551521
  H      -2.307213     -7.378172      5.523198
  H      -1.097796     -6.652595      4.451916
  H      -4.056706     -7.201198      3.897914
  H      -2.659513     -7.835137      2.979428
  H      -6.287561     -5.747717      1.514519
  H      -5.796317     -6.899205      2.764620
  H      -4.115431     -5.169543      0.903086
  H      -3.983039     -6.946802      1.103449
  H      -0.862416     -3.818038      1.172738
  H      -2.337802     -4.267986      0.314174
  H      -1.054603     -5.478505      2.807403
  H      -1.564207     -6.328854      1.327509
  C      -2.662960     -1.959798      1.745222
  C      -1.813810     -1.520903      0.682631
  C      -1.675073     -0.196382      0.321400
  C      -0.771285      0.090957     -0.838034
  O       0.168439     -0.634305     -1.121832
  C      -2.437863      0.818533      0.977936
  C      -2.241218      2.251707      0.731303
  O      -1.308234      2.720179      0.091209
  C      -3.368457      0.410106      1.917466
  C      -3.512362     -0.936873      2.322979
  C      -4.623870     -1.194888      3.168105
  O      -4.960251     -2.288419      3.687406
  C      -6.773020     -4.381189      3.569046
  C      -7.362415     -4.647008      4.811508
  C      -8.636635     -4.182904      5.153828
  C      -9.072703     -4.470230      6.546003
  O      -9.985639     -3.918042      7.133205
  C      -9.391151     -3.435741      4.216617
  C     -10.786625     -2.962239      4.450727
  O     -11.326121     -2.148570      3.714860
  C      -8.811202     -3.173953      2.974899
  C      -7.530502     -3.622951      2.627852
  C      -7.037719     -3.190517      1.303184
  O      -5.969530     -3.481328      0.783399
  C      -2.198851     -4.974582      6.456402
  C      -1.082334     -5.597379      7.079202
  C      -0.590017     -5.181904      8.303980
  C       0.624097     -5.895471      8.817900
  O       1.425357     -6.421581      8.063092
  C      -1.262750     -4.160775      9.043724
  C      -0.736999     -3.592304     10.292693
  O       0.401008     -3.758060     10.710208
  C      -2.440792     -3.644054      8.521474
  C      -2.920987     -4.007579      7.247912
  C      -4.245695     -3.608647      6.898441
  O      -4.802651     -3.786051      5.791415
  H      -1.220821     -2.231029      0.111019
  H      -1.061555      0.944943     -1.482274
  H      -3.017685      2.914624      1.184715
  H      -4.014869      1.158265      2.385558
  H      -5.304330     -0.345033      3.352120
  H      -6.797175     -5.232076      5.538063
  H      -8.449233     -5.248175      7.054831
  H     -11.331214     -3.419937      5.300186
  H      -9.391426     -2.593643      2.251576
  H      -7.763742     -2.533595      0.764449
  H      -0.529873     -6.387611      6.570478
  H       0.730384     -5.961762      9.919240
  H      -1.455368     -2.928306     10.831197
  H      -3.009916     -2.913615      9.105524
  H      -4.856026     -3.160944      7.704250
  N      -2.627096     -2.606590      4.754841
  N      -1.198077     -2.672498      4.636847
  H      -0.746203     -1.920776      5.181915
  H      -0.914571     -2.562425      3.642965
  H      -0.812977     -3.580402      4.968546
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.906343542663
  N      -2.668439     -3.267648      2.133641
  C      -1.914914     -4.205804      1.284699
  C      -1.837492     -5.531306      1.994505
  N      -3.141155     -5.798788      2.646684
  C      -4.194723     -6.022566      1.616131
  C      -5.541136     -5.969831      2.288777
  N      -5.502155     -4.889618      3.279597
  Mo     -3.684842     -3.992973      3.878194
  N      -2.582931     -5.280573      5.165544
  C      -2.170705     -6.620488      4.716693
  C      -3.049074     -6.979844      3.548116
  H      -2.305890     -7.358639      5.521767
  H      -1.103101     -6.641491      4.438763
  H      -4.062143     -7.205673      3.900201
  H      -2.665424     -7.845026      2.984126
  H      -6.310112     -5.789887      1.522021
  H      -5.804932     -6.926370      2.778925
  H      -4.142861     -5.204711      0.891056
  H      -4.003369     -6.979720      1.104457
  H      -0.886534     -3.851249      1.114944
  H      -2.385175     -4.289921      0.291296
  H      -1.065892     -5.495092      2.772606
  H      -1.590090     -6.352001      1.301813
  C      -2.638544     -1.967224      1.739587
  C      -1.778798     -1.526024      0.687085
  C      -1.609874     -0.196720      0.355149
  C      -0.691835      0.097085     -0.791458
  O       0.240658     -0.635075     -1.079005
  C      -2.356319      0.818169      1.027630
  C      -2.128083      2.252654      0.816095
  O      -1.174176      2.717702      0.204816
  C      -3.304069      0.409574      1.950206
  C      -3.477856     -0.941227      2.327787
  C      -4.617701     -1.199232      3.137429
  O      -4.984415     -2.297841      3.621055
  C      -6.787997     -4.409167      3.573485
  C      -7.360990     -4.682035      4.821713
  C      -8.633397     -4.225851      5.180549
  C      -9.051738     -4.520145      6.576315
  O      -9.963295     -3.976096      7.173735
  C      -9.402166     -3.477435      4.255715
  C     -10.796427     -3.011117      4.508018
  O     -11.337373     -2.172724      3.801507
  C      -8.838012     -3.206902      3.008933
  C      -7.559802     -3.649641      2.644035
  C      -7.083304     -3.202701      1.318011
  O      -6.013469     -3.471975      0.788050
  C      -2.208017     -4.946986      6.431855
  C      -1.093357     -5.565268      7.061302
  C      -0.607677     -5.145161      8.287244
  C       0.596941     -5.863251      8.814502
  O       1.405687     -6.390946      8.068913
  C      -1.282025     -4.118277      9.017744
  C      -0.764494     -3.543811     10.267701
  O       0.363908     -3.722256     10.704157
  C      -2.456899     -3.602744      8.487505
  C      -2.933228     -3.974990      7.215040
  C      -4.257890     -3.580397      6.862068
  O      -4.817129     -3.768350      5.757637
  H      -1.201326     -2.236658      0.100403
  H      -0.934315      0.996334     -1.393212
  H      -2.893511      2.919688      1.283110
  H      -3.942670      1.160436      2.424549
  H      -5.291943     -0.342801      3.316339
  H      -6.783870     -5.266786      5.539626
  H      -8.423180     -5.302318      7.073942
  H     -11.322343     -3.462673      5.372246
  H      -9.428282     -2.623692      2.296205
  H      -7.811494     -2.529347      0.802022
  H      -0.541103     -6.360234      6.560739
  H       0.709359     -5.898930      9.916437
  H      -1.491309     -2.887734     10.806067
  H      -3.028643     -2.870235      9.066155
  H      -4.868080     -3.125930      7.663861
  N      -2.662437     -2.593413      4.728486
  N      -1.236046     -2.620403      4.564586
  H      -0.792919     -1.838235      5.073183
  H      -0.990969     -2.530857      3.557464
  H      -0.812052     -3.506446      4.908991
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.906197954220
  N      -2.663868     -3.266440      2.129773
  C      -1.915875     -4.208665      1.280849
  C      -1.836351     -5.530718      1.995480
  N      -3.139103     -5.795735      2.648948
  C      -4.195257     -6.021692      1.619809
  C      -5.539625     -5.967611      2.294287
  N      -5.500336     -4.882913      3.280538
  Mo     -3.681430     -3.986765      3.878886
  N      -2.584129     -5.275826      5.169212
  C      -2.168615     -6.613969      4.719293
  C      -3.045236     -6.974691      3.551141
  H      -2.303367     -7.352964      5.522791
  H      -1.101057     -6.631790      4.442397
  H      -4.057956     -7.201851      3.902641
  H      -2.660077     -7.839674      2.988048
  H      -6.310616     -5.796250      1.528910
  H      -5.798420     -6.921439      2.792106
  H      -4.144900     -5.205900      0.892413
  H      -4.006039     -6.980893      1.110570
  H      -0.888676     -3.856665      1.101929
  H      -2.394230     -4.297442      0.291766
  H      -1.065279     -5.491186      2.773987
  H      -1.588188     -6.353638      1.305608
  C      -2.635411     -1.968946      1.725046
  C      -1.778082     -1.534398      0.667443
  C      -1.611446     -0.207120      0.324053
  C      -0.692755      0.078949     -0.825467
  O       0.228526     -0.665349     -1.117781
  C      -2.359029      0.812018      0.989217
  C      -2.137030      2.245895      0.766971
  O      -1.179604      2.713334      0.163923
  C      -3.302465      0.409392      1.918327
  C      -3.473225     -0.938358      2.306730
  C      -4.611213     -1.192723      3.119852
  O      -4.976221     -2.289874      3.608177
  C      -6.784949     -4.402768      3.580060
  C      -7.370363     -4.714760      4.813953
  C      -8.646403     -4.270935      5.175804
  C      -9.079673     -4.618840      6.554518
  O      -9.985840     -4.086961      7.170783
  C      -9.405595     -3.490489      4.269548
  C     -10.801040     -3.028601      4.523687
  O     -11.343410     -2.187991      3.821430
  C      -8.827914     -3.176860      3.039344
  C      -7.545926     -3.606461      2.671760
  C      -7.047086     -3.087924      1.381024
  O      -5.961462     -3.316048      0.863548
  C      -2.209774     -4.942258      6.435342
  C      -1.098262     -5.563612      7.069292
  C      -0.614190     -5.143980      8.296226
  C       0.582473     -5.871459      8.830397
  O       1.371840     -6.437705      8.091282
  C      -1.284617     -4.111454      9.022126
  C      -0.767314     -3.536726     10.272638
  O       0.351633     -3.738727     10.723543
  C      -2.455102     -3.592137      8.488215
  C      -2.931123     -3.963820      7.214662
  C      -4.253659     -3.561772      6.858988
  O      -4.813624     -3.747983      5.753986
  H      -1.200014     -2.247688      0.084899
  H      -0.934431      0.973678     -1.433832
  H      -2.898104      2.911859      1.241912
  H      -3.941705      1.162734      2.388516
  H      -5.283135     -0.335290      3.299847
  H      -6.804048     -5.329752      5.513732
  H      -8.442336     -5.403423      7.034551
  H     -11.342250     -3.519939      5.356126
  H      -9.408278     -2.563055      2.344621
  H      -7.771961     -2.397069      0.884456
  H      -0.546762     -6.360482      6.571440
  H       0.669627     -5.934353      9.933059
  H      -1.494754     -2.883126     10.813465
  H      -3.023155     -2.854987      9.063407
  H      -4.860536     -3.097862      7.657449
  N      -2.652763     -2.590862      4.726998
  N      -1.225857     -2.611202      4.581174
  H      -0.795145     -1.821800      5.087979
  H      -0.966971     -2.530090      3.577032
  H      -0.802844     -3.490966      4.941014
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.906562429239
  N      -2.667421     -3.260858      2.134949
  C      -1.917145     -4.199997      1.285272
  C      -1.834777     -5.523618      1.996844
  N      -3.135966     -5.792714      2.651410
  C      -4.194394     -6.015572      1.623280
  C      -5.537309     -5.965435      2.299933
  N      -5.496750     -4.883908      3.288640
  Mo     -3.677094     -3.987622      3.888501
  N      -2.578893     -5.281442      5.174093
  C      -2.160023     -6.615994      4.717458
  C      -3.037629     -6.974301      3.549431
  H      -2.291467     -7.359520      5.517329
  H      -1.092699     -6.629664      4.439506
  H      -4.049003     -7.205888      3.901871
  H      -2.650712     -7.836599      2.983266
  H      -6.310166     -5.792871      1.536184
  H      -5.794852     -6.920850      2.795555
  H      -4.144982     -5.195877      0.899876
  H      -4.005498     -6.972166      1.109145
  H      -0.890631     -3.845899      1.107090
  H      -2.395623     -4.288851      0.296226
  H      -1.063131     -5.485311      2.774893
  H      -1.585171     -6.344061      1.304273
  C      -2.644486     -1.964076      1.727867
  C      -1.792327     -1.528688      0.666161
  C      -1.631931     -0.201498      0.318944
  C      -0.717694      0.084957     -0.834813
  O       0.215388     -0.648239     -1.118122
  C      -2.381003      0.816391      0.984300
  C      -2.165904      2.251225      0.759668
  O      -1.222957      2.723084      0.137998
  C      -3.319079      0.412566      1.918166
  C      -3.482941     -0.934752      2.310560
  C      -4.614200     -1.191677      3.132196
  O      -4.971251     -2.289308      3.624606
  C      -6.780706     -4.398863      3.580931
  C      -7.369338     -4.692792      4.817937
  C      -8.644480     -4.240100      5.172064
  C      -9.080574     -4.568072      6.554753
  O      -9.996836     -4.038043      7.157542
  C      -9.400175     -3.470759      4.253359
  C     -10.794729     -3.001359      4.498575
  O     -11.330784     -2.162735      3.789527
  C      -8.820725     -3.179118      3.018413
  C      -7.539912     -3.618687      2.658515
  C      -7.042870     -3.138627      1.352439
  O      -5.969795     -3.406631      0.827969
  C      -2.203879     -4.952317      6.440694
  C      -1.091983     -5.575847      7.072460
  C      -0.608555     -5.161484      8.301425
  C       0.585662     -5.894426      8.834891
  O       1.390351     -6.438298      8.095305
  C      -1.279562     -4.132391      9.031529
  C      -0.763428     -3.565512     10.286137
  O       0.362704     -3.753187     10.725454
  C      -2.449011     -3.610280      8.499069
  C      -2.924504     -3.976017      7.223442
  C      -4.246811     -3.571702      6.869448
  O      -4.807673     -3.753509      5.763762
  H      -1.213075     -2.241114      0.083682
  H      -0.953216      0.987241     -1.434139
  H      -2.938188      2.913099      1.222236
  H      -3.958316      1.164839      2.389983
  H      -5.286493     -0.335658      3.317843
  H      -6.805216     -5.298935      5.527140
  H      -8.457484     -5.360764      7.039918
  H     -11.332138     -3.466512      5.348505
  H      -9.400507     -2.578486      2.311860
  H      -7.768812     -2.464788      0.834880
  H      -0.539747     -6.370343      6.571397
  H       0.679601     -5.946922      9.937644
  H      -1.481911     -2.893427     10.816485
  H      -3.017356     -2.875585      9.077118
  H      -4.853752     -3.109682      7.668852
  N      -2.642744     -2.596629      4.735826
  N      -1.215419     -2.620167      4.601801
  H      -0.787692     -1.832398      5.113566
  H      -0.946378     -2.538953      3.600246
  H      -0.797206     -3.500868      4.964830
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.897760086601
  N      -2.668466     -3.259727      2.133546
  C      -1.924451     -4.197500      1.276759
  C      -1.839794     -5.523168      1.984593
  N      -3.138354     -5.795607      2.643760
  C      -4.199994     -6.021296      1.619863
  C      -5.540124     -5.977838      2.302748
  N      -5.498675     -4.896562      3.290763
  Mo     -3.681227     -3.991916      3.882537
  N      -2.577923     -5.280908      5.166298
  C      -2.154227     -6.613558      4.708902
  C      -3.033084     -6.976276      3.542681
  H      -2.280469     -7.358193      5.509018
  H      -1.087172     -6.622712      4.429278
  H      -4.042615     -7.212244      3.897773
  H      -2.643527     -7.837757      2.976929
  H      -6.317892     -5.806935      1.542401
  H      -5.792797     -6.934838      2.798139
  H      -4.155802     -5.199287      0.898582
  H      -4.009196     -6.975732      1.102594
  H      -0.898030     -3.845427      1.094135
  H      -2.408851     -4.282779      0.290291
  H      -1.065488     -5.486133      2.759937
  H      -1.591194     -6.341420      1.289087
  C      -2.640692     -1.959845      1.735514
  C      -1.786328     -1.518881      0.678339
  C      -1.617336     -0.188892      0.345932
  C      -0.698980      0.103889     -0.802997
  O       0.212756     -0.647082     -1.108520
  C      -2.361692      0.826098      1.020809
  C      -2.139803      2.262857      0.813050
  O      -1.189886      2.739162      0.205708
  C      -3.305564      0.417551      1.947067
  C      -3.477455     -0.932775      2.324906
  C      -4.617458     -1.194793      3.133940
  O      -4.981353     -2.296973      3.609307
  C      -6.783185     -4.413025      3.581556
  C      -7.356686     -4.669398      4.833595
  C      -8.628016     -4.206412      5.188422
  C      -9.046135     -4.487398      6.586875
  O      -9.952599     -3.934874      7.184296
  C      -9.396013     -3.468998      4.253682
  C     -10.788365     -2.993547      4.500242
  O     -11.334223     -2.178882      3.771109
  C      -8.833181     -3.220286      3.001546
  C      -7.556822     -3.671700      2.640762
  C      -7.086273     -3.267356      1.299667
  O      -6.016823     -3.553697      0.777730
  C      -2.204977     -4.951194      6.432965
  C      -1.092432     -5.572527      7.065436
  C      -0.612381     -5.159293      8.295992
  C       0.582809     -5.889941      8.829858
  O       1.385415     -6.437900      8.091376
  C      -1.287534     -4.133274      9.026764
  C      -0.775225     -3.567033     10.283212
  O       0.345130     -3.764634     10.732638
  C      -2.456965     -3.612680      8.492710
  C      -2.929504     -3.977661      7.215740
  C      -4.251634     -3.574721      6.861156
  O      -4.812614     -3.756405      5.755259
  H      -1.210916     -2.228481      0.088487
  H      -0.932956      1.009208     -1.398101
  H      -2.908264      2.922038      1.286268
  H      -3.943285      1.168128      2.423337
  H      -5.289751     -0.338679      3.321048
  H      -6.779507     -5.245851      5.557847
  H      -8.411800     -5.258079      7.093171
  H     -11.311979     -3.426694      5.375464
  H      -9.425671     -2.651218      2.279431
  H      -7.797102     -2.577509      0.782138
  H      -0.536953     -6.364693      6.563887
  H       0.674575     -5.943653      9.932885
  H      -1.501347     -2.908530     10.819929
  H      -3.028103     -2.879709      9.070744
  H      -4.860176     -3.114153      7.660233
  N      -2.653658     -2.595459      4.730418
  N      -1.229595     -2.598737      4.568064
  H      -0.804033     -1.800903      5.066072
  H      -0.980442     -2.522258      3.560627
  H      -0.791047     -3.470272      4.929657
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.906522566484
  N      -2.664222     -3.258250      2.126407
  C      -1.926576     -4.198785      1.266820
  C      -1.843948     -5.523836      1.974820
  N      -3.142324     -5.793338      2.635268
  C      -4.204703     -6.021541      1.612227
  C      -5.543871     -5.977564      2.296261
  N      -5.503790     -4.891124      3.279261
  Mo     -3.686333     -3.987150      3.871491
  N      -2.587900     -5.275824      5.159607
  C      -2.161490     -6.607837      4.703834
  C      -3.037101     -6.972368      3.536431
  H      -2.288732     -7.352257      5.503765
  H      -1.094014     -6.614543      4.426425
  H      -4.046914     -7.208929      3.889770
  H      -2.645954     -7.834111      2.972320
  H      -6.323645     -5.814372      1.536940
  H      -5.791226     -6.932071      2.798923
  H      -4.161882     -5.201844      0.888348
  H      -4.013884     -6.977782      1.097946
  H      -0.900032     -3.850710      1.078776
  H      -2.416876     -4.282357      0.283288
  H      -1.069621     -5.486864      2.749982
  H      -1.597438     -6.342884      1.279794
  C      -2.630007     -1.958241      1.728751
  C      -1.772399     -1.519271      0.673633
  C      -1.594081     -0.189200      0.345865
  C      -0.674672      0.101072     -0.802939
  O       0.221772     -0.662612     -1.122364
  C      -2.332486      0.828907      1.023557
  C      -2.101916      2.265286      0.822396
  O      -1.144185      2.739439      0.225924
  C      -3.282278      0.422880      1.944558
  C      -3.463397     -0.927898      2.316730
  C      -4.611456     -1.188459      3.114234
  O      -4.983062     -2.292254      3.580174
  C      -6.788636     -4.413958      3.579168
  C      -7.352386     -4.679675      4.833823
  C      -8.624998     -4.228454      5.198838
  C      -9.031869     -4.521503      6.598339
  O      -9.941585     -3.984022      7.204353
  C      -9.404564     -3.492894      4.272404
  C     -10.798696     -3.028911      4.529954
  O     -11.356784     -2.218884      3.805123
  C      -8.850297     -3.231327      3.019095
  C      -7.572058     -3.668980      2.648456
  C      -7.109439     -3.239394      1.312233
  O      -6.040428     -3.509411      0.780950
  C      -2.215998     -4.943494      6.425234
  C      -1.104096     -5.563632      7.060326
  C      -0.623392     -5.146392      8.289168
  C       0.573562     -5.873461      8.823632
  O       1.380903     -6.415305      8.085492
  C      -1.298139     -4.118051      9.016846
  C      -0.784310     -3.546510     10.270415
  O       0.335631     -3.744739     10.720898
  C      -2.467166     -3.598186      8.480689
  C      -2.939849     -3.966058      7.204367
  C      -4.258912     -3.556767      6.846380
  O      -4.819177     -3.737711      5.739703
  H      -1.200701     -2.229434      0.080754
  H      -0.891594      1.019643     -1.383841
  H      -2.865978      2.926695      1.299491
  H      -3.918531      1.175003      2.420220
  H      -5.283403     -0.331388      3.297737
  H      -6.767013     -5.255835      5.551640
  H      -8.384703     -5.286473      7.096586
  H     -11.312154     -3.465827      5.409248
  H      -9.450397     -2.660127      2.304998
  H      -7.835258     -2.560253      0.801349
  H      -0.548379     -6.357223      6.561397
  H       0.672279     -5.916199      9.926426
  H      -1.511757     -2.890844     10.808121
  H      -3.036729     -2.861694      9.055756
  H      -4.865085     -3.088707      7.642847
  N      -2.655435     -2.591539      4.717128
  N      -1.228199     -2.624261      4.601328
  H      -0.805215     -1.803013      5.061772
  H      -0.942457     -2.620152      3.600338
  H      -0.819352     -3.479800      5.039467
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.905614828523
  N      -2.653891     -3.266421      2.102926
  C      -1.927503     -4.219366      1.247174
  C      -1.853132     -5.539780      1.967132
  N      -3.153220     -5.797538      2.629991
  C      -4.216886     -6.026775      1.609277
  C      -5.553801     -5.977246      2.296973
  N      -5.506283     -4.889940      3.278850
  Mo     -3.685999     -3.978159      3.850792
  N      -2.591069     -5.254582      5.148123
  C      -2.171697     -6.593430      4.704521
  C      -3.052818     -6.967557      3.542393
  H      -2.299322     -7.329666      5.512268
  H      -1.104227     -6.609744      4.426036
  H      -4.063258     -7.196079      3.900573
  H      -2.665653     -7.837722      2.988172
  H      -6.334953     -5.813480      1.539736
  H      -5.804861     -6.931437      2.798910
  H      -4.172529     -5.207088      0.885961
  H      -4.028771     -6.983343      1.095206
  H      -0.897367     -3.882834      1.055738
  H      -2.419569     -4.307308      0.264321
  H      -1.077284     -5.502268      2.741393
  H      -1.609858     -6.365856      1.278617
  C      -2.606343     -1.966225      1.704533
  C      -1.738604     -1.534615      0.654725
  C      -1.545774     -0.205080      0.331684
  C      -0.607250      0.081375     -0.802986
  O       0.314653     -0.667178     -1.081902
  C      -2.280860      0.816897      1.003977
  C      -2.038468      2.252200      0.805320
  O      -1.088722      2.720281      0.192341
  C      -3.240104      0.418923      1.919696
  C      -3.435948     -0.929801      2.289105
  C      -4.596900     -1.181388      3.074289
  O      -4.983094     -2.282268      3.532030
  C      -6.789510     -4.419718      3.600221
  C      -7.361604     -4.759610      4.833214
  C      -8.636016     -4.330822      5.217649
  C      -9.056642     -4.717385      6.589424
  O      -9.967189     -4.215318      7.224098
  C      -9.405512     -3.531326      4.337026
  C     -10.799644     -3.078293      4.615487
  O     -11.354583     -2.229635      3.933258
  C      -8.841005     -3.189224      3.108192
  C      -7.562393     -3.607793      2.716480
  C      -7.079365     -3.065278      1.429847
  O      -6.029663     -3.337779      0.862321
  C      -2.223906     -4.915258      6.414617
  C      -1.119743     -5.538168      7.061001
  C      -0.649257     -5.122204      8.294528
  C       0.528626     -5.867979      8.847337
  O       1.318954     -6.451588      8.123171
  C      -1.323473     -4.084722      9.011344
  C      -0.823696     -3.514675     10.271361
  O       0.300358     -3.690791     10.720266
  C      -2.482568     -3.559343      8.462286
  C      -2.947437     -3.930024      7.183595
  C      -4.264494     -3.519654      6.817441
  O      -4.823730     -3.707048      5.710828
  H      -1.170381     -2.250404      0.065586
  H      -0.794396      1.015274     -1.370161
  H      -2.810634      2.916791      1.265198
  H      -3.872779      1.177414      2.391151
  H      -5.259714     -0.316687      3.254574
  H      -6.786040     -5.390098      5.511598
  H      -8.426992     -5.528321      7.034854
  H     -11.329622     -3.592669      5.441667
  H      -9.430207     -2.561404      2.433676
  H      -7.830437     -2.404887      0.931345
  H      -0.565055     -6.337566      6.570111
  H       0.595810     -5.928044      9.951557
  H      -1.538646     -2.816771     10.773732
  H      -3.053359     -2.818244      9.029546
  H      -4.874702     -3.047773      7.608139
  N      -2.667698     -2.570109      4.693141
  N      -1.243940     -2.579005      4.533847
  H      -0.822862     -1.752824      4.988393
  H      -0.989307     -2.561445      3.525271
  H      -0.807566     -3.430931      4.951761
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.906751170477
  N      -2.659143     -3.256097      2.117210
  C      -1.926097     -4.201098      1.259083
  C      -1.845223     -5.523861      1.971300
  N      -3.143616     -5.790104      2.632834
  C      -4.207269     -6.016800      1.610822
  C      -5.544894     -5.973117      2.297451
  N      -5.502569     -4.887696      3.281225
  Mo     -3.683377     -3.980090      3.866437
  N      -2.590370     -5.268349      5.158045
  C      -2.163454     -6.600598      4.703475
  C      -3.038911     -6.967207      3.536152
  H      -2.290529     -7.344676      5.503820
  H      -1.095543     -6.607795      4.427330
  H      -4.048659     -7.203484      3.889977
  H      -2.647269     -7.830313      2.974383
  H      -6.326329     -5.810419      1.540063
  H      -5.791532     -6.928384      2.799192
  H      -4.165090     -5.195136      0.889197
  H      -4.017402     -6.971830      1.094183
  H      -0.898723     -3.856808      1.068077
  H      -2.418612     -4.287301      0.276768
  H      -1.070312     -5.486481      2.746113
  H      -1.599472     -6.345143      1.278441
  C      -2.620379     -1.957612      1.715647
  C      -1.759070     -1.524889      0.661080
  C      -1.575965     -0.196230      0.329815
  C      -0.649580      0.088042     -0.815212
  O       0.252780     -0.674363     -1.120661
  C      -2.313154      0.826055      1.001806
  C      -2.081155      2.261958      0.796479
  O      -1.129612      2.734826      0.189584
  C      -3.265203      0.425982      1.923513
  C      -3.450757     -0.922789      2.299603
  C      -4.601192     -1.179189      3.095283
  O      -4.975944     -2.281902      3.560266
  C      -6.787274     -4.415163      3.590409
  C      -7.354331     -4.712497      4.836690
  C      -8.627886     -4.271677      5.210416
  C      -9.039011     -4.605226      6.599375
  O      -9.950316     -4.085685      7.218562
  C      -9.404381     -3.510427      4.302308
  C     -10.798572     -3.051481      4.568909
  O     -11.355726     -2.224859      3.862120
  C      -8.847116     -3.216648      3.057643
  C      -7.568875     -3.646018      2.677454
  C      -7.101942     -3.175019      1.356861
  O      -6.038970     -3.442251      0.812172
  C      -2.222534     -4.936294      6.425211
  C      -1.115859     -5.560239      7.066335
  C      -0.641398     -5.146925      8.299006
  C       0.545489     -5.884421      8.842163
  O       1.350449     -6.438123      8.110410
  C      -1.315661     -4.115254      9.022919
  C      -0.808817     -3.548325     10.281388
  O       0.310676     -3.743161     10.734405
  C      -2.478245     -3.589366      8.479541
  C      -2.945793     -3.954979      7.200471
  C      -4.261023     -3.539079      6.836726
  O      -4.819208     -3.718187      5.728294
  H      -1.187593     -2.238855      0.072505
  H      -0.854210      1.010949     -1.393712
  H      -2.850718      2.923811      1.264322
  H      -3.899780      1.181882      2.395801
  H      -5.269870     -0.319583      3.277982
  H      -6.772855     -5.311519      5.538241
  H      -8.396016     -5.387657      7.075507
  H     -11.314487     -3.512800      5.434179
  H      -9.444221     -2.624018      2.358720
  H      -7.834350     -2.495341      0.856262
  H      -0.560308     -6.355745      6.570344
  H       0.631274     -5.932968      9.945870
  H      -1.530670     -2.874734     10.805004
  H      -3.047806     -2.850389      9.051224
  H      -4.868531     -3.067445      7.629881
  N      -2.652214     -2.584983      4.711445
  N      -1.226718     -2.599430      4.575619
  H      -0.807720     -1.776694      5.037169
  H      -0.953515     -2.584397      3.571499
  H      -0.803127     -3.451716      5.001440
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.906734956264
  N      -2.658399     -3.257416      2.110473
  C      -1.928365     -4.204354      1.251445
  C      -1.849508     -5.527733      1.964043
  N      -3.147421     -5.792224      2.627335
  C      -4.212647     -6.019266      1.607217
  C      -5.549036     -5.977520      2.296670
  N      -5.503743     -4.894638      3.282660
  Mo     -3.685304     -3.980764      3.858578
  N      -2.591179     -5.264554      5.151272
  C      -2.164670     -6.597638      4.698776
  C      -3.041859     -6.967226      3.533191
  H      -2.290427     -7.340590      5.500462
  H      -1.096985     -6.605515      4.421699
  H      -4.051112     -7.202894      3.888904
  H      -2.650429     -7.831940      2.973628
  H      -6.332131     -5.811941      1.541077
  H      -5.795909     -6.934148      2.795964
  H      -4.171818     -5.196139      0.886978
  H      -4.022453     -6.973031      1.088441
  H      -0.899868     -3.863450      1.060554
  H      -2.421205     -4.289313      0.269132
  H      -1.073567     -5.491349      2.737932
  H      -1.605191     -6.349508      1.271127
  C      -2.615772     -1.957195      1.713297
  C      -1.751537     -1.521617      0.662186
  C      -1.563283     -0.191561      0.339195
  C      -0.632063      0.096384     -0.801182
  O       0.271566     -0.665222     -1.104745
  C      -2.299062      0.828977      1.014854
  C      -2.063277      2.265449      0.817151
  O      -1.103802      2.739724      0.224193
  C      -3.255339      0.426844      1.931528
  C      -3.446068     -0.923207      2.299700
  C      -4.603184     -1.181240      3.086633
  O      -4.982302     -2.285649      3.542545
  C      -6.788119     -4.423800      3.595221
  C      -7.349194     -4.714335      4.845608
  C      -8.620572     -4.270111      5.223079
  C      -9.025432     -4.594592      6.615918
  O      -9.933792     -4.070839      7.235912
  C      -9.400336     -3.512769      4.314387
  C     -10.792522     -3.050148      4.585533
  O     -11.354545     -2.232055      3.872880
  C      -8.849078     -3.227208      3.065030
  C      -7.573409     -3.660981      2.681254
  C      -7.114058     -3.209738      1.351195
  O      -6.061173     -3.498942      0.798328
  C      -2.224178     -4.929844      6.417825
  C      -1.117890     -5.552312      7.060795
  C      -0.645804     -5.138375      8.294137
  C       0.539933     -5.876048      8.839909
  O       1.344462     -6.433317      8.110508
  C      -1.322083     -4.106741      9.016383
  C      -0.818324     -3.538962     10.275761
  O       0.295791     -3.742782     10.737861
  C      -2.483831     -3.581945      8.470793
  C      -2.949179     -3.948400      7.191046
  C      -4.264433     -3.533811      6.825903
  O      -4.822429     -3.714133      5.717237
  H      -1.181538     -2.234235      0.070792
  H      -0.830545      1.024152     -1.373986
  H      -2.825814      2.926463      1.297652
  H      -3.889506      1.182271      2.405066
  H      -5.271715     -0.321093      3.268293
  H      -6.763248     -5.307877      5.548618
  H      -8.384639     -5.378815      7.092191
  H     -11.307263     -3.512298      5.451154
  H      -9.449551     -2.639610      2.364730
  H      -7.846315     -2.532629      0.846895
  H      -0.560892     -6.347547      6.565860
  H       0.623571     -5.922648      9.943849
  H      -1.545938     -2.874242     10.802918
  H      -3.054954     -2.843065      9.041026
  H      -4.873279     -3.061756      7.617701
  N      -2.660007     -2.581306      4.703853
  N      -1.235210     -2.593735      4.561845
  H      -0.815768     -1.768108      5.018080
  H      -0.965304     -2.583178      3.556590
  H      -0.807924     -3.442930      4.989330
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.906814079070
  N      -2.655966     -3.254644      2.109913
  C      -1.923002     -4.201464      1.253213
  C      -1.845898     -5.524998      1.965180
  N      -3.144563     -5.789487      2.626462
  C      -4.209512     -6.014414      1.605294
  C      -5.546106     -5.974496      2.294416
  N      -5.501239     -4.894311      3.283420
  Mo     -3.683181     -3.979239      3.859592
  N      -2.593942     -5.266436      5.153429
  C      -2.165220     -6.597858      4.698681
  C      -3.039884     -6.965726      3.530772
  H      -2.291989     -7.343013      5.498146
  H      -1.096984     -6.603620      4.423825
  H      -4.049485     -7.202801      3.884360
  H      -2.646903     -7.829274      2.970528
  H      -6.329250     -5.807626      1.539289
  H      -5.792203     -6.932231      2.791902
  H      -4.168848     -5.189873      0.886677
  H      -4.018793     -6.967090      1.084655
  H      -0.894063     -3.860483      1.065108
  H      -2.413236     -4.286547      0.269648
  H      -1.071406     -5.489040      2.740561
  H      -1.600663     -6.346534      1.272384
  C      -2.614834     -1.955635      1.709595
  C      -1.749852     -1.521481      0.658313
  C      -1.563984     -0.192228      0.331032
  C      -0.631965      0.093649     -0.809256
  O       0.268092     -0.671576     -1.114611
  C      -2.302385      0.829460      1.002366
  C      -2.070503      2.265819      0.799486
  O      -1.116654      2.740811      0.198160
  C      -3.258588      0.428392      1.919546
  C      -3.446829     -0.920917      2.291758
  C      -4.603087     -1.179562      3.079096
  O      -4.978882     -2.284099      3.537474
  C      -6.785532     -4.424683      3.597850
  C      -7.346742     -4.720264      4.847043
  C      -8.618066     -4.277516      5.226365
  C      -9.022974     -4.609295      6.617539
  O      -9.930048     -4.087889      7.241309
  C      -9.397508     -3.516052      4.320817
  C     -10.789297     -3.053532      4.594045
  O     -11.348970     -2.228205      3.887910
  C      -8.845663     -3.224360      3.073155
  C      -7.569969     -3.656351      2.687843
  C      -7.108742     -3.195951      1.361606
  O      -6.051195     -3.474631      0.812504
  C      -2.228958     -4.933213      6.420556
  C      -1.124776     -5.557472      7.065577
  C      -0.654541     -5.145201      8.300134
  C       0.530035     -5.884044      8.846806
  O       1.335820     -6.440095      8.117831
  C      -1.331218     -4.113591      9.022130
  C      -0.829291     -3.547447     10.282947
  O       0.286562     -3.746637     10.742995
  C      -2.490925     -3.586535      8.474165
  C      -2.954119     -3.951055      7.193007
  C      -4.266668     -3.531405      6.824780
  O      -4.822442     -3.708216      5.714195
  H      -1.176853     -2.234419      0.070264
  H      -0.831658      1.018912     -1.385615
  H      -2.839099      2.926143      1.271173
  H      -3.894727      1.184019      2.390111
  H      -5.273584     -0.320751      3.259302
  H      -6.761198     -5.317302      5.547441
  H      -8.377112     -5.390462      7.091895
  H     -11.299657     -3.508917      5.465803
  H      -9.445319     -2.632373      2.375885
  H      -7.836398     -2.508558      0.864686
  H      -0.567428     -6.352681      6.571004
  H       0.609965     -5.934957      9.950828
  H      -1.554606     -2.876718     10.805414
  H      -3.061906     -2.846702      9.043341
  H      -4.875763     -3.057324      7.615127
  N      -2.655328     -2.583393      4.705381
  N      -1.230976     -2.592026      4.563484
  H      -0.812227     -1.769454      5.025738
  H      -0.959650     -2.574109      3.558746
  H      -0.802826     -3.442551      4.984339
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.906803114630
  N      -2.651881     -3.247418      2.110132
  C      -1.914663     -4.194045      1.257406
  C      -1.839954     -5.517234      1.968778
  N      -3.139962     -5.781456      2.626860
  C      -4.204132     -6.002434      1.603798
  C      -5.541270     -5.964089      2.291834
  N      -5.497857     -4.886698      3.284184
  Mo     -3.678789     -3.972886      3.863538
  N      -2.599822     -5.268722      5.159272
  C      -2.168455     -6.597626      4.700515
  C      -3.037986     -6.960741      3.527711
  H      -2.298280     -7.346578      5.495945
  H      -1.099072     -6.600900      4.430146
  H      -4.048623     -7.199646      3.876739
  H      -2.642803     -7.822000      2.965558
  H      -6.323998     -5.796425      1.537024
  H      -5.786077     -6.923021      2.787529
  H      -4.162926     -5.176252      0.887185
  H      -4.013319     -6.954009      1.081134
  H      -0.885335     -3.852127      1.072723
  H      -2.401411     -4.279734      0.272236
  H      -1.067509     -5.482128      2.746245
  H      -1.593794     -6.338551      1.276154
  C      -2.612197     -1.951424      1.702846
  C      -1.746013     -1.522986      0.650098
  C      -1.562820     -0.196088      0.312650
  C      -0.631574      0.082229     -0.830094
  O       0.265966     -0.686714     -1.133901
  C      -2.303819      0.829829      0.975403
  C      -2.076123      2.265382      0.762322
  O      -1.125826      2.739487      0.154624
  C      -3.259593      0.433418      1.895019
  C      -3.444860     -0.913614      2.276966
  C      -4.597742     -1.170896      3.067882
  O      -4.967914     -2.274435      3.533529
  C      -6.782287     -4.419732      3.602244
  C      -7.341669     -4.724592      4.850221
  C      -8.613929     -4.288631      5.233786
  C      -9.015366     -4.633308      6.623029
  O      -9.929731     -4.128519      7.249763
  C      -9.396723     -3.523599      4.334041
  C     -10.788882     -3.065472      4.612085
  O     -11.357805     -2.251333      3.900163
  C      -8.846859     -3.221585      3.088081
  C      -7.570142     -3.646324      2.698449
  C      -7.111120     -3.166941      1.377953
  O      -6.050719     -3.429858      0.826709
  C      -2.237490     -4.939143      6.427683
  C      -1.137933     -5.568863      7.075504
  C      -0.669817     -5.160608      8.312110
  C       0.511636     -5.902995      8.860245
  O       1.326703     -6.445708      8.131566
  C      -1.344784     -4.128114      9.034304
  C      -0.843977     -3.566757     10.297528
  O       0.270069     -3.771373     10.759677
  C      -2.500200     -3.594503      8.483041
  C      -2.960595     -3.954418      7.199570
  C      -4.267219     -3.522984      6.826254
  O      -4.819549     -3.692845      5.712598
  H      -1.169444     -2.238582      0.068489
  H      -0.828933      1.005941     -1.409609
  H      -2.850305      2.926162      1.224209
  H      -3.897273      1.190953      2.360332
  H      -5.270953     -0.313685      3.245183
  H      -6.754913     -5.326195      5.545438
  H      -8.364809     -5.415442      7.089542
  H     -11.297381     -3.527205      5.481422
  H      -9.448319     -2.625088      2.396253
  H      -7.842767     -2.477429      0.889856
  H      -0.582161     -6.365399      6.581423
  H       0.593414     -5.949872      9.964411
  H      -1.567956     -2.894550     10.819731
  H      -3.069588     -2.852666      9.051316
  H      -4.875614     -3.044691      7.614565
  N      -2.642077     -2.586087      4.709091
  N      -1.218797     -2.585323      4.561756
  H      -0.800543     -1.770912      5.038669
  H      -0.950591     -2.546024      3.556744
  H      -0.785557     -3.441000      4.962454
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.906858014519
  N      -2.648857     -3.245666      2.102841
  C      -1.914165     -4.194625      1.250489
  C      -1.842400     -5.517762      1.962809
  N      -3.142764     -5.779507      2.621206
  C      -4.207293     -6.000403      1.598888
  C      -5.543785     -5.964011      2.288501
  N      -5.499409     -4.888288      3.282554
  Mo     -3.680360     -3.969309      3.855301
  N      -2.604975     -5.263830      5.154005
  C      -2.174018     -6.593521      4.697378
  C      -3.042299     -6.957680      3.523824
  H      -2.305104     -7.341869      5.493256
  H      -1.104221     -6.597840      4.428582
  H      -4.053346     -7.195753      3.872080
  H      -2.646662     -7.820018      2.963602
  H      -6.327344     -5.795018      1.534892
  H      -5.787937     -6.924089      2.782473
  H      -4.166873     -5.173198      0.883264
  H      -4.015819     -6.951086      1.074886
  H      -0.883678     -3.855798      1.066166
  H      -2.400718     -4.279367      0.265124
  H      -1.069669     -5.483730      2.740046
  H      -1.597667     -6.339899      1.270603
  C      -2.603465     -1.948999      1.698047
  C      -1.732154     -1.520946      0.649432
  C      -1.541741     -0.193555      0.317811
  C      -0.604644      0.084601     -0.820294
  O       0.288524     -0.688958     -1.125160
  C      -2.280881      0.833140      0.981375
  C      -2.046644      2.268733      0.774965
  O      -1.090027      2.742153      0.176727
  C      -3.242859      0.437431      1.895054
  C      -3.435167     -0.909968      2.271501
  C      -4.595258     -1.167334      3.052607
  O      -4.969925     -2.272039      3.510638
  C      -6.784276     -4.426304      3.606549
  C      -7.335771     -4.733121      4.857518
  C      -8.607574     -4.302115      5.248029
  C      -8.999621     -4.648299      6.639565
  O      -9.910933     -4.145739      7.272553
  C      -9.398379     -3.540623      4.352184
  C     -10.790947     -3.088240      4.637430
  O     -11.362842     -2.267609      3.935386
  C      -8.856954     -3.237647      3.102809
  C      -7.580927     -3.657827      2.705999
  C      -7.133589     -3.181068      1.380318
  O      -6.081177     -3.450193      0.816775
  C      -2.243974     -4.932065      6.422083
  C      -1.146808     -5.562524      7.072929
  C      -0.681012     -5.154062      8.310301
  C       0.498008     -5.897702      8.861729
  O       1.305961     -6.454149      8.135599
  C      -1.356232     -4.120021      9.030160
  C      -0.858432     -3.558887     10.294687
  O       0.253974     -3.764325     10.760237
  C      -2.509007     -3.584502      8.475272
  C      -2.966907     -3.944775      7.190969
  C      -4.270842     -3.509455      6.814153
  O      -4.821867     -3.678634      5.699391
  H      -1.156846     -2.237132      0.067176
  H      -0.795434      1.011372     -1.397086
  H      -2.818736      2.930355      1.239329
  H      -3.879865      1.195985      2.359539
  H      -5.269174     -0.309685      3.226087
  H      -6.742630     -5.331920      5.549872
  H      -8.340718     -5.425131      7.103572
  H     -11.287533     -3.540809      5.518343
  H      -9.465074     -2.644898      2.413582
  H      -7.873018     -2.498308      0.894279
  H      -0.591264     -6.360404      6.580819
  H       0.571210     -5.952249      9.966181
  H      -1.582824     -2.884462     10.813580
  H      -3.078596     -2.841075      9.041328
  H      -4.879612     -3.027854      7.600089
  N      -2.646102     -2.581275      4.700934
  N      -1.223510     -2.577657      4.548614
  H      -0.804949     -1.762344      5.023892
  H      -0.958593     -2.538097      3.542468
  H      -0.786386     -3.432356      4.947179
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.906809646351
  N      -2.648019     -3.251956      2.087370
  C      -1.922038     -4.206777      1.232930
  C      -1.854748     -5.529477      1.949025
  N      -3.155123     -5.785418      2.610453
  C      -4.221246     -6.008582      1.591216
  C      -5.555733     -5.973728      2.285384
  N      -5.506465     -4.900457      3.281503
  Mo     -3.688088     -3.969637      3.835428
  N      -2.609421     -5.253184      5.137671
  C      -2.183644     -6.587635      4.689661
  C      -3.056045     -6.958362      3.520159
  H      -2.314358     -7.330240      5.491157
  H      -1.114365     -6.597523      4.418629
  H      -4.067027     -7.191674      3.872162
  H      -2.663113     -7.825537      2.965439
  H      -6.341063     -5.800073      1.534082
  H      -5.801204     -6.935469      2.775593
  H      -4.183047     -5.180675      0.875966
  H      -4.029574     -6.958444      1.065872
  H      -0.889447     -3.875613      1.046126
  H      -2.410973     -4.289766      0.248330
  H      -1.080207     -5.496009      2.724558
  H      -1.613384     -6.354422      1.258871
  C      -2.589967     -1.951092      1.694382
  C      -1.709018     -1.517836      0.656130
  C      -1.502802     -0.187434      0.345868
  C      -0.551177      0.098656     -0.778236
  O       0.342568     -0.675364     -1.079557
  C      -2.237231      0.836253      1.018276
  C      -1.987555      2.272377      0.833502
  O      -1.024533      2.744402      0.244787
  C      -3.211814      0.437301      1.917713
  C      -3.420131     -0.912873      2.273914
  C      -4.597819     -1.171581      3.031452
  O      -4.986291     -2.279380      3.467556
  C      -6.791077     -4.443749      3.614120
  C      -7.332922     -4.751055      4.868919
  C      -8.602485     -4.321028      5.268409
  C      -8.984786     -4.665650      6.662809
  O      -9.883803     -4.153294      7.305467
  C      -9.400010     -3.560135      4.377938
  C     -10.791490     -3.109258      4.672894
  O     -11.371234     -2.293132      3.971929
  C      -8.868457     -3.258734      3.123823
  C      -7.595715     -3.680185      2.717559
  C      -7.162343     -3.219171      1.381789
  O      -6.116732     -3.496462      0.809913
  C      -2.247910     -4.913888      6.403826
  C      -1.151461     -5.541629      7.058094
  C      -0.687732     -5.129390      8.295011
  C       0.486986     -5.875766      8.852951
  O       1.292150     -6.442617      8.131942
  C      -1.363494     -4.091490      9.009382
  C      -0.869618     -3.525692     10.273492
  O       0.243229     -3.724108     10.740804
  C      -2.514949     -3.558295      8.450984
  C      -2.971504     -3.923493      7.167385
  C      -4.275993     -3.490369      6.788728
  O      -4.828516     -3.664229      5.675044
  H      -1.138367     -2.231959      0.067170
  H      -0.729137      1.034099     -1.345007
  H      -2.758347      2.934736      1.298929
  H      -3.847212      1.195794      2.384869
  H      -5.270022     -0.311518      3.200685
  H      -6.732841     -5.347317      5.557845
  H      -8.321326     -5.440063      7.124066
  H     -11.286032     -3.573117      5.549213
  H      -9.483045     -2.669276      2.437434
  H      -7.896290     -2.524028      0.905193
  H      -0.595750     -6.341797      6.569637
  H       0.558200     -5.922765      9.957770
  H      -1.592662     -2.841990     10.782444
  H      -3.085143     -2.812580      9.013221
  H      -4.885246     -3.005681      7.572296
  N      -2.667048     -2.570215      4.679854
  N      -1.244733     -2.571135      4.523211
  H      -0.824675     -1.746873      4.981782
  H      -0.984103     -2.550408      3.515297
  H      -0.805637     -3.419693      4.935381
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.906886117085
  N      -2.649405     -3.247203      2.095859
  C      -1.916224     -4.198076      1.244023
  C      -1.846423     -5.521087      1.957789
  N      -3.146801     -5.780308      2.616846
  C      -4.212259     -6.000886      1.595468
  C      -5.547976     -5.967031      2.286771
  N      -5.501466     -4.895301      3.285011
  Mo     -3.682589     -3.969157      3.848395
  N      -2.607007     -5.260545      5.148312
  C      -2.177788     -6.591512      4.693985
  C      -3.046970     -6.957140      3.521318
  H      -2.309364     -7.338475      5.491041
  H      -1.108078     -6.597579      4.424941
  H      -4.057990     -7.193860      3.870376
  H      -2.651927     -7.820776      2.962663
  H      -6.331781     -5.793677      1.534348
  H      -5.792757     -6.928930      2.776842
  H      -4.173010     -5.172246      0.881123
  H      -4.020284     -6.950289      1.069272
  H      -0.884835     -3.861782      1.060339
  H      -2.402134     -4.282430      0.258219
  H      -1.073306     -5.487276      2.734725
  H      -1.602895     -6.344261      1.266330
  C      -2.599941     -1.949279      1.694539
  C      -1.724126     -1.519134      0.650367
  C      -1.528458     -0.190557      0.326214
  C      -0.584174      0.091058     -0.805331
  O       0.312233     -0.680567     -1.105268
  C      -2.267570      0.834805      0.991461
  C      -2.028055      2.270425      0.791857
  O      -1.068801      2.742976      0.197314
  C      -3.234829      0.437671      1.899083
  C      -3.432222     -0.910697      2.268630
  C      -4.599372     -1.169927      3.039905
  O      -4.976802     -2.276229      3.490667
  C      -6.786034     -4.434974      3.611798
  C      -7.334009     -4.739946      4.864767
  C      -8.604699     -4.307979      5.258250
  C      -8.993371     -4.652339      6.651109
  O      -9.902241     -4.148267      7.286387
  C      -9.397356     -3.546921      4.363634
  C     -10.788967     -3.093223      4.652192
  O     -11.364149     -2.276863      3.947940
  C      -8.859128     -3.245821      3.112374
  C      -7.584661     -3.667899      2.712464
  C      -7.141512     -3.197599      1.383103
  O      -6.091508     -3.470869      0.817151
  C      -2.245710     -4.925979      6.415514
  C      -1.149006     -5.555692      7.067862
  C      -0.684317     -5.146300      8.305348
  C       0.492526     -5.891718      8.859708
  O       1.300668     -6.450959      8.135835
  C      -1.359760     -4.110896      9.023194
  C      -0.863651     -3.548555     10.288008
  O       0.247457     -3.754832     10.756275
  C      -2.511553     -3.575790      8.466760
  C      -2.968623     -3.937062      7.182221
  C      -4.271888     -3.500289      6.804039
  O      -4.823106     -3.669426      5.688996
  H      -1.149193     -2.234402      0.066871
  H      -0.769962      1.020629     -1.379280
  H      -2.799543      2.932705      1.256129
  H      -3.872527      1.195942      2.363247
  H      -5.274564     -0.312675      3.210381
  H      -6.738754     -5.337551      5.556418
  H      -8.335631     -5.431122      7.113132
  H     -11.285147     -3.548196      5.532173
  H      -9.468890     -2.653962      2.423859
  H      -7.878280     -2.509959      0.900026
  H      -0.593433     -6.354346      6.576985
  H       0.563934     -5.944289      9.964272
  H      -1.588783     -2.873321     10.804984
  H      -3.081160     -2.831357      9.031253
  H      -4.880474     -3.016338      7.588524
  N      -2.652626     -2.577622      4.692730
  N      -1.230017     -2.577072      4.542385
  H      -0.810490     -1.761856      5.017042
  H      -0.963588     -2.539289      3.536519
  H      -0.794277     -3.432276      4.941858
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.906876768298
  N      -2.648116     -3.245127      2.095491
  C      -1.914060     -4.195544      1.244217
  C      -1.845012     -5.518596      1.957374
  N      -3.145826     -5.777592      2.615560
  C      -4.210904     -5.997671      1.593559
  C      -5.547021     -5.964636      2.284119
  N      -5.501766     -4.893404      3.283216
  Mo     -3.682563     -3.967242      3.847850
  N      -2.610052     -5.260854      5.148654
  C      -2.179791     -6.591126      4.693544
  C      -3.046763     -6.955419      3.519067
  H      -2.312734     -7.338982      5.489549
  H      -1.109618     -6.596503      4.426268
  H      -4.058196     -7.192839      3.866289
  H      -2.650699     -7.818174      2.959806
  H      -6.330384     -5.791421      1.531441
  H      -5.791084     -6.926788      2.774004
  H      -4.171534     -5.168975      0.879366
  H      -4.018489     -6.946941      1.067272
  H      -0.882653     -3.858883      1.061351
  H      -2.399291     -4.279464      0.258130
  H      -1.072346     -5.485282      2.734752
  H      -1.601626     -6.341547      1.265630
  C      -2.597718     -1.947746      1.693242
  C      -1.720425     -1.519012      0.649740
  C      -1.523596     -0.190876      0.324672
  C      -0.579200      0.088833     -0.807189
  O       0.316178     -0.684023     -1.107122
  C      -2.262773      0.835627      0.988391
  C      -2.021315      2.270852      0.788649
  O      -1.057355      2.742086      0.200525
  C      -3.231718      0.439675      1.894640
  C      -3.430105     -0.908320      2.264970
  C      -4.597919     -1.167526      3.034617
  O      -4.974784     -2.273810      3.486028
  C      -6.786486     -4.435023      3.611824
  C      -7.330063     -4.738430      4.867161
  C      -8.600933     -4.309667      5.263254
  C      -8.984316     -4.652930      6.657914
  O      -9.889127     -4.146607      7.297197
  C      -9.398673     -3.553353      4.369116
  C     -10.790710     -3.103297      4.660459
  O     -11.371243     -2.292351      3.954306
  C      -8.864784     -3.253112      3.115847
  C      -7.589900     -3.671387      2.713295
  C      -7.151907     -3.198086      1.383141
  O      -6.103035     -3.467567      0.813127
  C      -2.250122     -4.927281      6.416489
  C      -1.154879     -5.558500      7.069748
  C      -0.691113     -5.150194      8.307901
  C       0.485107     -5.895807      8.862725
  O       1.297192     -6.449406      8.138916
  C      -1.366441     -4.114871      9.025820
  C      -0.870932     -3.553997     10.291501
  O       0.240794     -3.759060     10.758764
  C      -2.516911     -3.577690      8.468158
  C      -2.972837     -3.937707      7.182901
  C      -4.273905     -3.497021      6.802799
  O      -4.823598     -3.663775      5.686618
  H      -1.145299     -2.235076      0.067240
  H      -0.763766      1.018446     -1.381493
  H      -2.791010      2.934459      1.254080
  H      -3.869677      1.198458      2.357460
  H      -5.274483     -0.310907      3.202941
  H      -6.731287     -5.332840      5.558536
  H      -8.315269     -5.420448      7.122894
  H     -11.282367     -3.555855      5.544148
  H      -9.478124     -2.664158      2.428031
  H      -7.895804     -2.518154      0.899988
  H      -0.599798     -6.357593      6.579118
  H       0.558492     -5.945377      9.967345
  H      -1.595103     -2.876916     10.807319
  H      -3.086320     -2.832835      9.032451
  H      -4.882301     -3.011644      7.586535
  N      -2.650213     -2.577774      4.691930
  N      -1.228168     -2.573381      4.536966
  H      -0.808472     -1.759848      5.014375
  H      -0.964871     -2.530173      3.530352
  H      -0.789468     -3.429849      4.931002
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.906892395830
  N      -2.647249     -3.245168      2.092420
  C      -1.914288     -4.196697      1.241286
  C      -1.846327     -5.519434      1.955324
  N      -3.147416     -5.777130      2.613661
  C      -4.212548     -5.997387      1.591895
  C      -5.548485     -5.964635      2.282891
  N      -5.502858     -4.893975      3.282617
  Mo     -3.683412     -3.965796      3.844332
  N      -2.611442     -5.258262      5.146144
  C      -2.182006     -6.589332      4.692520
  C      -3.049086     -6.954371      3.518175
  H      -2.315457     -7.336241      5.489383
  H      -1.111766     -6.595717      4.425399
  H      -4.060724     -7.190987      3.865469
  H      -2.653321     -7.817747      2.959663
  H      -6.331886     -5.790610      1.530422
  H      -5.792653     -6.927140      2.771997
  H      -4.173447     -5.168662      0.877724
  H      -4.020087     -6.946583      1.065493
  H      -0.882509     -3.861215      1.058171
  H      -2.399645     -4.280497      0.255196
  H      -1.073584     -5.486183      2.732642
  H      -1.603515     -6.343047      1.264154
  C      -2.594296     -1.947352      1.691546
  C      -1.714813     -1.518524      0.649935
  C      -1.514920     -0.190110      0.327832
  C      -0.567839      0.090055     -0.801611
  O       0.326476     -0.684010     -1.101445
  C      -2.253326      0.836479      0.992207
  C      -2.008304      2.271580      0.795799
  O      -1.043856      2.741600      0.207492
  C      -3.225038      0.440667      1.895637
  C      -3.426461     -0.907583      2.263214
  C      -4.597392     -1.166819      3.028435
  O      -4.976372     -2.273483      3.476796
  C      -6.787466     -4.437183      3.613665
  C      -7.327977     -4.741243      4.870176
  C      -8.598668     -4.314380      5.268902
  C      -8.978545     -4.657847      6.664457
  O      -9.887717     -4.158393      7.302948
  C      -9.399418     -3.559287      4.376416
  C     -10.791624     -3.111442      4.670693
  O     -11.375295     -2.302027      3.965280
  C      -8.868595     -3.258370      3.121994
  C      -7.594002     -3.674984      2.716633
  C      -7.160074     -3.201466      1.385222
  O      -6.111426     -3.467642      0.813328
  C      -2.251857     -4.923729      6.413914
  C      -1.157431     -5.555275      7.068186
  C      -0.694244     -5.146655      8.306449
  C       0.480941     -5.892984      8.862649
  O       1.290049     -6.452157      8.139830
  C      -1.369317     -4.110350      9.023275
  C      -0.874457     -3.548981     10.288977
  O       0.236225     -3.755498     10.758043
  C      -2.519014     -3.572826      8.464639
  C      -2.974390     -3.933224      7.179262
  C      -4.274697     -3.491139      6.798078
  O      -4.824202     -3.657797      5.681737
  H      -1.140445     -2.234692      0.066850
  H      -0.751324      1.019766     -1.376068
  H      -2.779440      2.936020      1.257609
  H      -3.862834      1.199766      2.358245
  H      -5.274170     -0.309979      3.195037
  H      -6.726913     -5.334851      5.560293
  H      -8.313193     -5.431117      7.125185
  H     -11.280912     -3.565208      5.555103
  H      -9.484312     -2.670434      2.435401
  H      -7.904827     -2.520242      0.905279
  H      -0.602675     -6.355122      6.578346
  H       0.551664     -5.944735      9.967326
  H      -1.599037     -2.871935     10.804329
  H      -3.088251     -2.827282      9.028168
  H      -4.882968     -3.004605      7.581189
  N      -2.652001     -2.575146      4.687483
  N      -1.229986     -2.571569      4.531624
  H      -0.809876     -1.756731      5.006563
  H      -0.967715     -2.531106      3.524622
  H      -0.791115     -3.427438      4.927723
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.906892894708
  N      -2.648871     -3.245613      2.092357
  C      -1.914964     -4.196919      1.241705
  C      -1.846626     -5.519761      1.955974
  N      -3.147463     -5.777446      2.614567
  C      -4.212924     -5.996977      1.592959
  C      -5.548684     -5.965195      2.284308
  N      -5.502381     -4.896636      3.286142
  Mo     -3.682646     -3.966721      3.845766
  N      -2.609182     -5.258730      5.146404
  C      -2.180659     -6.590012      4.692407
  C      -3.048882     -6.954815      3.518736
  H      -2.313835     -7.336903      5.489279
  H      -1.110642     -6.597047      4.424525
  H      -4.060306     -7.191228      3.866741
  H      -2.653606     -7.818226      2.959928
  H      -6.331878     -5.789087      1.532044
  H      -5.793591     -6.928497      2.771454
  H      -4.173942     -5.167349      0.879706
  H      -4.020444     -6.945474      1.065303
  H      -0.883166     -3.861108      1.059412
  H      -2.399460     -4.281231      0.255187
  H      -1.073676     -5.486485      2.733120
  H      -1.603799     -6.343390      1.264788
  C      -2.597350     -1.947680      1.691316
  C      -1.718433     -1.517866      0.649457
  C      -1.520326     -0.189172      0.327261
  C      -0.572643      0.092627     -0.801414
  O       0.326953     -0.677118     -1.096398
  C      -2.260151      0.836327      0.991357
  C      -2.016473      2.271408      0.793807
  O      -1.054233      2.741409      0.201952
  C      -3.230893      0.439632      1.895416
  C      -3.430433     -0.908726      2.263372
  C      -4.600561     -1.168973      3.029815
  O      -4.977692     -2.275712      3.479254
  C      -6.786687     -4.437915      3.615075
  C      -7.330502     -4.740621      4.870552
  C      -8.601194     -4.311074      5.266428
  C      -8.985120     -4.653507      6.661063
  O      -9.892647     -4.149665      7.298452
  C      -9.398439     -3.554507      4.371991
  C     -10.790419     -3.103843      4.663033
  O     -11.370615     -2.292679      3.956833
  C      -8.864376     -3.255348      3.118519
  C      -7.589850     -3.674972      2.716039
  C      -7.151860     -3.204501      1.385021
  O      -6.102444     -3.474286      0.816177
  C      -2.248672     -4.924093      6.413922
  C      -1.153458     -5.555195      7.067420
  C      -0.689914     -5.146782      8.305637
  C       0.484995     -5.893928      8.861661
  O       1.294079     -6.453261      8.138880
  C      -1.364910     -4.110655      9.022822
  C      -0.869622     -3.549281     10.288446
  O       0.239938     -3.758651     10.758921
  C      -2.515046     -3.573619      8.464982
  C      -2.970993     -3.933875      7.179688
  C      -4.272134     -3.492755      6.799627
  O      -4.822411     -3.659326      5.683570
  H      -1.143226     -2.233533      0.066731
  H      -0.758394      1.020963     -1.377474
  H      -2.788500      2.935729      1.254180
  H      -3.869436      1.198148      2.358047
  H      -5.277983     -0.312752      3.196743
  H      -6.732171     -5.335496      5.561863
  H      -8.322170     -5.427538      7.123757
  H     -11.282681     -3.557003      5.546137
  H      -9.477519     -2.666722      2.430241
  H      -7.893718     -2.522149      0.902298
  H      -0.598507     -6.354515      6.576970
  H       0.555227     -5.946230      9.966318
  H      -1.595180     -2.874633     10.805667
  H      -3.084173     -2.828324      9.028833
  H      -4.880300     -3.006780      7.583122
  N      -2.652113     -2.575468      4.688840
  N      -1.229499     -2.575837      4.538590
  H      -0.809229     -1.762612      5.016021
  H      -0.963072     -2.534959      3.532819
  H      -0.794581     -3.433092      4.935400
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.906895212946
  N      -2.648572     -3.245276      2.091966
  C      -1.914325     -4.196537      1.241581
  C      -1.846308     -5.519333      1.955846
  N      -3.147329     -5.776743      2.614175
  C      -4.212663     -5.996104      1.592348
  C      -5.548557     -5.964691      2.283431
  N      -5.502669     -4.896630      3.285876
  Mo     -3.682699     -3.966221      3.845392
  N      -2.609869     -5.258536      5.146232
  C      -2.181279     -6.589792      4.692250
  C      -3.049039     -6.954337      3.518185
  H      -2.314908     -7.336703      5.489016
  H      -1.111160     -6.596869      4.424786
  H      -4.060581     -7.190811      3.865760
  H      -2.653570     -7.817564      2.959244
  H      -6.331515     -5.788354      1.531049
  H      -5.793328     -6.928188      2.770221
  H      -4.173674     -5.166407      0.879178
  H      -4.020025     -6.944528      1.064595
  H      -0.882497     -3.860673      1.059596
  H      -2.398521     -4.280811      0.254921
  H      -1.073521     -5.486154      2.733151
  H      -1.603561     -6.343029      1.264722
  C      -2.596779     -1.947442      1.690717
  C      -1.717264     -1.517854      0.649240
  C      -1.518845     -0.189211      0.327056
  C      -0.570870      0.092350     -0.801413
  O       0.329293     -0.677053     -1.095533
  C      -2.258941      0.836436      0.990676
  C      -2.014455      2.271333      0.793086
  O      -1.048670      2.740639      0.206424
  C      -3.230350      0.439949      1.894078
  C      -3.430160     -0.908373      2.262001
  C      -4.600740     -1.168823      3.027557
  O      -4.977641     -2.275585      3.477148
  C      -6.786885     -4.438324      3.615351
  C      -7.329417     -4.740314      4.871605
  C      -8.600114     -4.311536      5.268213
  C      -8.982512     -4.653236      6.663457
  O      -9.891183     -4.151180      7.300624
  C      -9.398828     -3.556420      4.373842
  C     -10.790941     -3.106772      4.665680
  O     -11.372743     -2.297273      3.958873
  C      -8.865957     -3.257611      3.119789
  C      -7.591335     -3.676284      2.716549
  C      -7.154653     -3.204734      1.385474
  O      -6.104321     -3.471175      0.816720
  C      -2.249723     -4.924077      6.413926
  C      -1.154907     -5.555580      7.067700
  C      -0.691609     -5.147427      8.306091
  C       0.482989     -5.894858      8.862353
  O       1.292462     -6.453783      8.139673
  C      -1.366569     -4.111244      9.023213
  C      -0.871513     -3.550181     10.289071
  O       0.239397     -3.756557     10.757679
  C      -2.516344     -3.573757      8.465055
  C      -2.972014     -3.933707      7.179566
  C      -4.272592     -3.491431      6.798979
  O      -4.822500     -3.657232      5.682617
  H      -1.141932     -2.233670      0.066819
  H      -0.757510      1.019703     -1.378759
  H      -2.784020      2.936358      1.256511
  H      -3.869185      1.198505      2.356220
  H      -5.278783     -0.312903      3.193566
  H      -6.730126     -5.334307      5.562842
  H      -8.319390     -5.427427      7.125650
  H     -11.282009     -3.559414      5.549711
  H      -9.480090     -2.669809      2.431684
  H      -7.897577     -2.522919      0.903639
  H      -0.600120     -6.355070      6.577343
  H       0.553034     -5.947337      9.967002
  H      -1.595651     -2.872486     10.804264
  H      -3.085380     -2.828338      9.028827
  H      -4.880644     -3.005033      7.582297
  N      -2.651617     -2.575231      4.688062
  N      -1.229080     -2.575193      4.536873
  H      -0.808681     -1.762048      5.014341
  H      -0.963284     -2.534020      3.530934
  H      -0.793932     -3.432580      4.933386
79
Coordinates from ORCA-job /scratch/magstr/orcajob__5668089-BDKA/orca E -6368.906895914896
  N      -2.646768     -3.244350      2.090863
  C      -1.913043     -4.195812      1.240326
  C      -1.845982     -5.518555      1.954414
  N      -3.147445     -5.775358      2.612331
  C      -4.212432     -5.994974      1.590202
  C      -5.548567     -5.963749      2.280878
  N      -5.503658     -4.895304      3.283093
  Mo     -3.683477     -3.964653      3.842986
  N      -2.612416     -5.257308      5.144934
  C      -2.183369     -6.588587      4.691508
  C      -3.049820     -6.953086      3.516520
  H      -2.317890     -7.335355      5.488307
  H      -1.112952     -6.595596      4.425127
  H      -4.061681     -7.189639      3.863092
  H      -2.653811     -7.816151      2.957728
  H      -6.331396     -5.788198      1.528284
  H      -5.792667     -6.927185      2.768102
  H      -4.173460     -5.165632      0.876715
  H      -4.019495     -6.943605      1.062937
  H      -0.881082     -3.860387      1.058236
  H      -2.397441     -4.279487      0.253764
  H      -1.073440     -5.485741      2.731949
  H      -1.603584     -6.342371      1.263339
  C      -2.593020     -1.946496      1.690083
  C      -1.711696     -1.517575      0.649932
  C      -1.510863     -0.189011      0.329072
  C      -0.561878      0.091819     -0.798586
  O       0.335991     -0.679690     -1.094204
  C      -2.250189      0.837312      0.992678
  C      -2.002173      2.271900      0.797293
  O      -1.035047      2.739445      0.211279
  C      -3.224025      0.441530      1.893745
  C      -3.426203     -0.906827      2.260305
  C      -4.598828     -1.167085      3.022537
  O      -4.977217     -2.273995      3.470565
  C      -6.787916     -4.439169      3.615135
  C      -7.325413     -4.739933      4.873868
  C      -8.595944     -4.314075      5.273901
  C      -8.972408     -4.654187      6.671183
  O      -9.880306     -4.153539      7.310565
  C      -9.399995     -3.563211      4.380738
  C     -10.792400     -3.117197      4.676335
  O     -11.379393     -2.311694      3.969172
  C      -8.872080     -3.265028      3.124468
  C      -7.597450     -3.680341      2.717713
  C      -7.166742     -3.207072      1.385202
  O      -6.117628     -3.469667      0.812369
  C      -2.253492     -4.922995      6.413063
  C      -1.159854     -5.555357      7.067848
  C      -0.697427     -5.147563      8.306657
  C       0.476793     -5.894784      8.863595
  O       1.286662     -6.453522      8.141256
  C      -1.372489     -4.111195      9.023353
  C      -0.878150     -3.550572     10.289634
  O       0.231936     -3.758317     10.759526
  C      -2.521307     -3.572604      8.464017
  C      -2.975938     -3.932140      7.178083
  C      -4.275075     -3.487558      6.795911
  O      -4.823934     -3.652324      5.678911
  H      -1.136854     -2.233834      0.067458
  H      -0.747712      1.019170     -1.376204
  H      -2.773173      2.938305      1.256380
  H      -3.862718      1.200493      2.355314
  H      -5.277355     -0.311143      3.186710
  H      -6.722165     -5.330823      5.564400
  H      -8.303680     -5.423712      7.133365
  H     -11.278950     -3.568837      5.563339
  H      -9.490129     -2.680020      2.437469
  H      -7.915229     -2.530316      0.904765
  H      -0.605328     -6.355368      6.578040
  H       0.547136     -5.946351      9.968301
  H      -1.602929     -2.873878     10.805191
  H      -3.090402     -2.826849      9.027405
  H      -4.883117     -3.000211      7.578658
  N      -2.651693     -2.573980      4.685377
  N      -1.229665     -2.570825      4.528702
  H      -0.809181     -1.756157      5.003602
  H      -0.967864     -2.530605      3.521557
  H      -0.791402     -3.427097      4.925207
