139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.158400729262
  N      -3.120442     -3.474054      2.531657
  C      -2.958628     -4.439386      1.438608
  C      -2.296438     -5.712014      1.932754
  N      -3.017348     -6.234726      3.102161
  C      -4.239589     -6.988291      2.774575
  C      -5.256889     -6.718997      3.875306
  N      -5.476833     -5.267464      3.980736
  Mo     -3.794587     -4.218656      4.284221
  N      -2.665217     -5.278933      5.618112
  C      -1.542222     -5.951810      4.983485
  C      -2.122892     -6.969033      4.015317
  H      -0.879966     -6.459770      5.697947
  H      -0.889242     -5.248787      4.429837
  H      -2.717387     -7.690498      4.592705
  H      -1.351190     -7.522548      3.447529
  H      -6.184265     -7.270343      3.658300
  H      -4.872841     -7.116860      4.833407
  H      -4.635307     -6.612844      1.821644
  H      -4.022155     -8.066917      2.659982
  H      -2.348661     -4.045284      0.618559
  H      -3.935839     -4.685023      0.984662
  H      -1.271065     -5.477807      2.253199
  H      -2.237773     -6.468977      1.125969
  C      -1.767513     -0.874415     -3.504938
  C      -2.173958     -0.690637     -2.044210
  C      -2.870781     -1.945403     -1.492391
  N      -3.330823     -1.912426     -0.109526
  C      -4.430775     -0.989130      0.137171
  C      -4.978838     -1.205847      1.542396
  C      -3.871732     -1.075500      2.582295
  C      -2.701033     -2.045191      2.311953
  C      -1.534020     -1.738012      3.298063
  C      -1.042538     -0.270324      3.386341
  C       0.442640     -0.383147      3.752012
  C       0.907061     -1.580791      2.916571
  C      -0.247800     -2.586294      3.062893
  C      -2.254397     -1.758873      0.861407
  C     -10.186590      0.434299      4.194254
  C      -9.892961     -0.986027      4.674275
  C      -8.502757     -1.452108      4.247636
  N      -8.235638     -2.852390      4.545193
  C      -8.225050     -3.131534      5.982442
  C      -7.610335     -4.511707      6.262128
  C      -7.735146     -5.420173      5.043102
  C      -6.909247     -4.855599      3.855551
  C      -7.498274     -5.371658      2.503259
  C      -8.984965     -4.995232      2.249606
  C      -9.086117     -4.767460      0.736387
  C      -7.760221     -4.074678      0.407565
  C      -6.736667     -4.852491      1.249237
  C      -7.000726     -3.311005      3.908061
  C      -1.583712    -10.786243      8.888305
  C      -2.012482     -9.324358      8.994345
  C      -2.798470     -8.871909      7.751645
  N      -3.274590     -7.496919      7.728060
  C      -4.377180     -7.224387      8.652039
  C      -4.564031     -5.709453      8.806555
  C      -4.190331     -4.985405      7.515845
  C      -2.702259     -5.173677      7.099208
  C      -1.861807     -3.949220      7.546945
  C      -1.923264     -3.517995      9.023088
  C      -0.824379     -2.444446      9.138679
  C       0.224928     -2.799914      8.047155
  C      -0.346315     -4.021746      7.297645
  C      -2.233178     -6.479737      7.791332
  H      -1.260928      0.017020     -3.901561
  H      -2.646073     -1.069848     -4.139420
  H      -1.080947     -1.727794     -3.620453
  H      -2.845738      0.177774     -1.950816
  H      -1.282130     -0.463475     -1.437566
  H      -3.747534     -2.170882     -2.124889
  H      -2.180982     -2.803978     -1.594196
  H      -4.116328      0.076353      0.031875
  H      -5.209734     -1.173717     -0.620381
  H      -5.783665     -0.481537      1.745297
  H      -5.419821     -2.211576      1.601385
  H      -3.476855     -0.045924      2.558507
  H      -4.249902     -1.258760      3.596408
  H      -1.943042     -1.997924      4.284773
  H      -1.134081      0.245265      2.416687
  H      -1.619654      0.313696      4.117014
  H       1.009795      0.538641      3.554958
  H       0.550059     -0.616088      4.825486
  H       1.012593     -1.271218      1.862947
  H       1.876794     -1.989712      3.235951
  H      -0.069222     -3.232344      3.935899
  H      -0.334510     -3.256209      2.196420
  H      -1.417894     -2.406873      0.557652
  H      -1.849753     -0.725644      0.859063
  H      -9.452350      1.149332      4.596269
  H     -10.144869      0.498464      3.095922
  H     -11.184753      0.767583      4.511684
  H      -9.987319     -1.028287      5.770743
  H     -10.637612     -1.689226      4.266050
  H      -7.735164     -0.786444      4.713918
  H      -8.405025     -1.322340      3.156229
  H      -9.261025     -3.091141      6.352671
  H      -7.652967     -2.347385      6.533351
  H      -6.545966     -4.400117      6.505615
  H      -8.090494     -4.963556      7.142741
  H      -7.389893     -6.436975      5.279683
  H      -8.792096     -5.501615      4.749735
  H      -7.441484     -6.470556      2.516149
  H      -9.675931     -5.771819      2.607400
  H      -9.233147     -4.067463      2.786441
  H      -9.140970     -5.732810      0.204619
  H      -9.971803     -4.181166      0.449618
  H      -7.803802     -3.022968      0.738166
  H      -7.516963     -4.068896     -0.664984
  H      -5.866092     -4.245244      1.530645
  H      -6.348455     -5.701206      0.665557
  H      -6.104937     -2.913848      4.422338
  H      -6.980055     -2.900195      2.890205
  H      -2.457852    -11.449283      8.794342
  H      -1.013209    -11.108718      9.770979
  H      -0.949781    -10.949826      8.002601
  H      -2.626698     -9.181802      9.897956
  H      -1.124734     -8.682194      9.115286
  H      -2.161414     -9.023924      6.860932
  H      -3.676252     -9.530422      7.623808
  H      -4.211141     -7.676129      9.653783
  H      -5.291859     -7.687381      8.240472
  H      -3.951065     -5.337892      9.641166
  H      -5.609967     -5.493081      9.071955
  H      -4.803099     -5.391272      6.698791
  H      -4.423547     -3.914645      7.586241
  H      -2.263316     -3.112050      6.946394
  H      -1.686900     -4.371153      9.680854
  H      -2.911414     -3.139612      9.320836
  H      -1.251620     -1.449503      8.943772
  H      -0.385945     -2.409202     10.146147
  H       1.214738     -3.010603      8.476483
  H       0.354919     -1.955677      7.353543
  H       0.062800     -4.953768      7.723730
  H      -0.086914     -4.010417      6.230335
  H      -1.935640     -6.239832      8.833409
  H      -1.329688     -6.890960      7.326630
  N      -4.004266     -2.753065      5.292251
  H      -4.613993     -2.180287      5.887637
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.162912559749
  N      -3.136336     -3.447517      2.637651
  C      -3.037186     -4.377456      1.507438
  C      -2.361839     -5.663942      1.941704
  N      -3.051941     -6.211307      3.120084
  C      -4.272403     -6.972100      2.801218
  C      -5.269503     -6.717718      3.919662
  N      -5.497554     -5.267879      4.023784
  Mo     -3.826481     -4.224099      4.355246
  N      -2.654718     -5.277286      5.629019
  C      -1.543244     -5.957529      4.965735
  C      -2.140834     -6.962467      4.001950
  H      -0.875299     -6.469840      5.667864
  H      -0.898302     -5.251646      4.414794
  H      -2.722214     -7.693961      4.579673
  H      -1.379614     -7.502020      3.413288
  H      -6.198639     -7.265583      3.715854
  H      -4.870247     -7.111583      4.871969
  H      -4.685435     -6.593115      1.857640
  H      -4.049318     -8.045946      2.677458
  H      -2.460707     -3.957236      0.678152
  H      -4.036168     -4.597110      1.094690
  H      -1.324904     -5.442352      2.232546
  H      -2.336530     -6.397088      1.115127
  C      -1.954277     -0.851077     -3.397732
  C      -2.306059     -0.660915     -1.923961
  C      -2.999378     -1.906071     -1.348380
  N      -3.410890     -1.865420      0.051678
  C      -4.486382     -0.923623      0.336595
  C      -4.992962     -1.135240      1.757869
  C      -3.849328     -1.037067      2.763512
  C      -2.698654     -2.016873      2.443560
  C      -1.486532     -1.745491      3.388678
  C      -0.972821     -0.285272      3.465427
  C       0.527321     -0.418918      3.753133
  C       0.935181     -1.617823      2.890862
  C      -0.222658     -2.609845      3.089517
  C      -2.299497     -1.723039      0.981504
  C     -10.339551      0.350437      3.901879
  C     -10.016712     -1.041081      4.442771
  C      -8.604521     -1.480440      4.063922
  N      -8.304192     -2.861804      4.422121
  C      -8.340440     -3.098342      5.867503
  C      -7.717088     -4.460303      6.209726
  C      -7.784240     -5.403233      5.012352
  C      -6.928474     -4.858736      3.837521
  C      -7.454098     -5.422102      2.479032
  C      -8.923724     -5.042069      2.147415
  C      -8.951913     -4.863871      0.624629
  C      -7.605136     -4.194757      0.332388
  C      -6.630251     -4.954962      1.243018
  C      -7.046557     -3.314014      3.835656
  C      -1.729977    -10.799497      8.848786
  C      -2.078551     -9.317982      8.971004
  C      -2.884715     -8.824630      7.758036
  N      -3.291999     -7.425035      7.753322
  C      -4.345594     -7.098411      8.718709
  C      -4.447521     -5.576433      8.882270
  C      -4.088141     -4.871740      7.578436
  C      -2.626462     -5.136364      7.109498
  C      -1.700480     -3.956977      7.511605
  C      -1.696561     -3.523028      8.987287
  C      -0.531897     -2.519409      9.070192
  C       0.465104     -2.937791      7.952799
  C      -0.199334     -4.119128      7.216537
  C      -2.198896     -6.465317      7.783829
  H      -1.450783      0.033488     -3.811622
  H      -2.857067     -1.034393     -4.000484
  H      -1.283321     -1.713013     -3.537134
  H      -2.962662      0.216184     -1.807895
  H      -1.389991     -0.445313     -1.349669
  H      -3.900704     -2.119980     -1.948339
  H      -2.325664     -2.774006     -1.473781
  H      -4.157239      0.135055      0.224353
  H      -5.292211     -1.091747     -0.394832
  H      -5.768677     -0.390140      1.990157
  H      -5.463659     -2.128164      1.824512
  H      -3.436340     -0.016619      2.738368
  H      -4.198645     -1.218962      3.788100
  H      -1.854740     -2.006578      4.390270
  H      -1.107004      0.238985      2.506377
  H      -1.505030      0.299086      4.228570
  H       1.092787      0.496418      3.529542
  H       0.688042     -0.655228      4.818350
  H       0.992528     -1.305747      1.834915
  H       1.913222     -2.040306      3.160395
  H      -0.009263     -3.259817      3.951730
  H      -0.357032     -3.275637      2.225840
  H      -1.476607     -2.371456      0.644123
  H      -1.891569     -0.692759      0.977262
  H      -9.636192      1.102060      4.291975
  H     -10.275606      0.374120      2.803161
  H     -11.353371      0.664739      4.184956
  H     -10.134568     -1.044318      5.537634
  H     -10.731103     -1.780896      4.045901
  H      -7.867468     -0.775949      4.520472
  H      -8.488632     -1.390322      2.970777
  H      -9.388972     -3.065151      6.197714
  H      -7.802993     -2.289067      6.414981
  H      -6.664960     -4.326998      6.493253
  H      -8.225146     -4.895548      7.081867
  H      -7.436767     -6.409060      5.288537
  H      -8.826132     -5.506768      4.680439
  H      -7.410215     -6.519984      2.535675
  H      -9.636377     -5.800849      2.498920
  H      -9.187701     -4.095256      2.641062
  H      -8.994216     -5.845225      0.123080
  H      -9.816378     -4.279139      0.279896
  H      -7.648554     -3.131975      0.626714
  H      -7.314455     -4.227537     -0.727097
  H      -5.765696     -4.345828      1.539709
  H      -6.228272     -5.827708      0.706055
  H      -6.176151     -2.879232      4.360278
  H      -7.005526     -2.936827      2.805861
  H      -2.639625    -11.416392      8.786604
  H      -1.146256    -11.151594      9.710426
  H      -1.136806    -10.993975      7.941534
  H      -2.651463     -9.146235      9.896167
  H      -1.154699     -8.722860      9.059929
  H      -2.289560     -9.007374      6.844406
  H      -3.798924     -9.436097      7.662091
  H      -4.166547     -7.560464      9.711316
  H      -5.296981     -7.511431      8.340296
  H      -3.785042     -5.237243      9.691566
  H      -5.469035     -5.305704      9.186316
  H      -4.753882     -5.247964      6.788427
  H      -4.263045     -3.790335      7.657901
  H      -2.072495     -3.098768      6.921543
  H      -1.494311     -4.389051      9.638324
  H      -2.651134     -3.085918      9.311698
  H      -0.902026     -1.500161      8.886468
  H      -0.067160     -2.512905     10.065123
  H       1.448906     -3.212620      8.356360
  H       0.632031     -2.101991      7.258372
  H       0.163893     -5.075187      7.628854
  H       0.031522     -4.118118      6.142370
  H      -1.859896     -6.232173      8.812277
  H      -1.330020     -6.921668      7.296617
  N      -4.071702     -2.792400      5.381238
  H      -4.654015     -2.231055      6.008186
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.168424917622
  N      -3.084187     -3.514849      2.655913
  C      -2.969658     -4.441259      1.518829
  C      -2.318353     -5.732467      1.962533
  N      -3.048771     -6.261515      3.125437
  C      -4.271348     -7.014125      2.781146
  C      -5.286778     -6.734780      3.875901
  N      -5.510843     -5.279175      3.956107
  Mo     -3.848369     -4.266301      4.325064
  N      -2.672571     -5.266011      5.581305
  C      -1.555588     -5.993565      4.956695
  C      -2.164014     -7.016765      4.029682
  H      -0.910796     -6.481806      5.691189
  H      -0.899556     -5.313750      4.399041
  H      -2.763427     -7.724502      4.617692
  H      -1.406945     -7.577902      3.465238
  H      -6.220362     -7.262283      3.661923
  H      -4.917709     -7.115295      4.843567
  H      -4.657203     -6.646789      1.823921
  H      -4.057288     -8.088453      2.680064
  H      -2.369508     -4.012511      0.715285
  H      -3.956821     -4.637319      1.082269
  H      -1.284546     -5.524751      2.273442
  H      -2.290113     -6.464723      1.140602
  C      -1.813204     -1.017385     -3.384770
  C      -2.202925     -0.802020     -1.924346
  C      -2.881818     -2.049094     -1.339438
  N      -3.328112     -1.985523      0.052919
  C      -4.429600     -1.059474      0.292618
  C      -4.968641     -1.259636      1.702482
  C      -3.852458     -1.120055      2.735906
  C      -2.665664     -2.070853      2.461645
  C      -1.475521     -1.765812      3.427498
  C      -1.011712     -0.288824      3.490934
  C       0.488118     -0.369917      3.795634
  C       0.945869     -1.564920      2.954182
  C      -0.179576     -2.593104      3.150975
  C      -2.241342     -1.798749      1.001105
  C     -10.301069      0.384564      4.053256
  C      -9.974919     -1.017344      4.563493
  C      -8.576174     -1.457334      4.139913
  N      -8.272720     -2.848860      4.468772
  C      -8.272750     -3.118191      5.909682
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  C      -7.765087     -5.409982      4.990581
  C      -6.949282     -4.845441      3.799968
  C      -7.525944     -5.355223      2.440478
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  C      -9.119166     -4.699366      0.701462
  C      -7.793999     -4.004293      0.378625
  C      -6.772027     -4.808669      1.191798
  C      -7.048128     -3.299225      3.834638
  C      -1.566177    -10.740097      8.732061
  C      -1.968536     -9.273934      8.869502
  C      -2.788871     -8.799834      7.660040
  N      -3.249717     -7.412666      7.670108
  C      -4.313912     -7.134778      8.643141
  C      -4.473853     -5.618149      8.822610
  C      -4.144039     -4.885787      7.526644
  C      -2.667394     -5.096234      7.066409
  C      -1.779982     -3.890023      7.483426
  C      -1.838956     -3.478354      8.962972
  C      -0.708747     -2.442978      9.095804
  C       0.337306     -2.815569      8.008442
  C      -0.265040     -4.005186      7.234394
  C      -2.193000     -6.419764      7.720208
  H      -1.320467     -0.130773     -3.804945
  H      -2.697217     -1.233001     -4.003642
  H      -1.119981     -1.866063     -3.490106
  H      -2.881175      0.062258     -1.843544
  H      -1.304882     -0.553317     -1.334641
  H      -3.763985     -2.296621     -1.953023
  H      -2.187352     -2.904751     -1.429492
  H      -4.119762      0.001502      0.170442
  H      -5.212481     -1.256496     -0.454300
  H      -5.762966     -0.527074      1.905440
  H      -5.427384     -2.259303      1.767839
  H      -3.457929     -0.095066      2.704280
  H      -4.228239     -1.280450      3.754511
  H      -1.844531     -2.026323      4.429256
  H      -1.151464      0.216142      2.523940
  H      -1.571774      0.288093      4.238708
  H       1.022298      0.560008      3.563594
  H       0.646484     -0.582437      4.864817
  H       1.005048     -1.265768      1.895589
  H       1.932499     -1.951601      3.240453
  H       0.046023     -3.226326      4.022125
  H      -0.279488     -3.269710      2.291076
  H      -1.395055     -2.431868      0.695519
  H      -1.858157     -0.761430      0.991668
  H      -9.583226      1.125562      4.436873
  H     -10.267383      0.425820      2.953958
  H     -11.304075      0.699457      4.368892
  H     -10.064359     -1.036944      5.660607
  H     -10.704140     -1.745708      4.173350
  H      -7.823771     -0.766232      4.588788
  H      -8.488434     -1.349927      3.045505
  H      -9.311017     -3.087066      6.266009
  H      -7.719868     -2.324327      6.461396
  H      -6.589468     -4.373133      6.464032
  H      -8.137304     -4.942625      7.080632
  H      -7.421249     -6.425267      5.233386
  H      -8.814482     -5.495292      4.684307
  H      -7.474331     -6.453390      2.438499
  H      -9.701152     -5.746537      2.551659
  H      -9.254068     -4.050566      2.767601
  H      -9.184427     -5.649525      0.146982
  H     -10.001938     -4.102223      0.438764
  H      -7.820743     -2.960085      0.736334
  H      -7.558472     -3.975491     -0.693560
  H      -5.904355     -4.200671      1.477553
  H      -6.391255     -5.642968      0.583904
  H      -6.160131     -2.876567      4.339302
  H      -7.039059     -2.903334      2.812442
  H      -2.452043    -11.388998      8.661112
  H      -0.973562    -11.077911      9.592188
  H      -0.962412    -10.903665      7.825964
  H      -2.549670     -9.133671      9.794519
  H      -1.066430     -8.647257      8.967818
  H      -2.186535     -8.951395      6.745476
  H      -3.679905     -9.441406      7.555003
  H      -4.112454     -7.596568      9.628366
  H      -5.247673     -7.584339      8.266329
  H      -3.825901     -5.259401      9.634035
  H      -5.503730     -5.388139      9.127260
  H      -4.801759     -5.281727      6.737754
  H      -4.355850     -3.813010      7.623263
  H      -2.161111     -3.034736      6.894203
  H      -1.631409     -4.347466      9.606117
  H      -2.815944     -3.075813      9.262315
  H      -1.102253     -1.432617      8.914881
  H      -0.280143     -2.439946     10.105095
  H       1.312937     -3.069359      8.440774
  H       0.504955     -1.965792      7.333833
  H       0.110583     -4.953624      7.649914
  H       0.005711     -3.981999      6.170152
  H      -1.871971     -6.173454      8.748189
  H      -1.301917     -6.838564      7.241043
  N      -4.177159     -2.845745      5.293211
  H      -4.730600     -2.233428      5.889671
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.171315695462
  N      -3.126890     -3.540689      2.631628
  C      -3.036206     -4.477975      1.493500
  C      -2.375930     -5.765458      1.927809
  N      -3.071555     -6.277669      3.118919
  C      -4.301214     -7.045498      2.824938
  C      -5.288950     -6.747040      3.941644
  N      -5.517425     -5.287583      3.999505
  Mo     -3.853287     -4.274625      4.310766
  N      -2.618742     -5.218963      5.519249
  C      -1.506687     -5.944118      4.876904
  C      -2.143391     -7.000972      4.006914
  H      -0.823958     -6.392383      5.600165
  H      -0.894165     -5.260398      4.273381
  H      -2.711393     -7.698329      4.636458
  H      -1.401501     -7.571126      3.427735
  H      -6.231958     -7.275580      3.762790
  H      -4.896873     -7.107618      4.907659
  H      -4.715949     -6.701508      1.870518
  H      -4.082928     -8.121751      2.741509
  H      -2.456734     -4.051607      0.675105
  H      -4.033493     -4.674864      1.081236
  H      -1.332503     -5.557988      2.202910
  H      -2.376775     -6.508689      1.113879
  C      -1.681677     -0.864664     -3.358334
  C      -2.104809     -0.687661     -1.901568
  C      -2.828446     -1.935270     -1.376090
  N      -3.307787     -1.906704      0.006994
  C      -4.392374     -0.962813      0.251764
  C      -4.969590     -1.208828      1.638253
  C      -3.876641     -1.122632      2.700812
  C      -2.701235     -2.089223      2.436382
  C      -1.535864     -1.816205      3.433869
  C      -1.065881     -0.342197      3.539866
  C       0.430346     -0.435702      3.859683
  C       0.892325     -1.616456      3.000883
  C      -0.240471     -2.643948      3.162163
  C      -2.240356     -1.787264      0.988319
  C     -10.258242      0.412315      3.967930
  C      -9.934706     -0.966620      4.539710
  C      -8.554460     -1.446581      4.099101
  N      -8.255025     -2.822678      4.488678
  C      -8.193959     -3.014028      5.939135
  C      -7.570649     -4.377431      6.280754
  C      -7.737586     -5.357204      5.122184
  C      -6.964724     -4.861848      3.873885
  C      -7.570791     -5.456410      2.562969
  C      -9.055502     -5.058680      2.322832
  C      -9.177437     -4.875209      0.805401
  C      -7.840671     -4.232178      0.425700
  C      -6.825622     -5.012783      1.271038
  C      -7.065435     -3.315991      3.823453
  C      -1.576483    -10.729024      8.692960
  C      -1.995724     -9.266533      8.823815
  C      -2.761746     -8.787320      7.581919
  N      -3.232857     -7.402672      7.582799
  C      -4.331157     -7.145396      8.521910
  C      -4.491897     -5.632728      8.726128
  C      -4.123342     -4.869005      7.456092
  C      -2.636666     -5.073879      7.020496
  C      -1.763623     -3.871246      7.465746
  C      -1.862818     -3.474153      8.948555
  C      -0.733153     -2.444622      9.126794
  C       0.342608     -2.811345      8.067936
  C      -0.243442     -3.987573      7.259200
  C      -2.186960     -6.403108      7.691957
  H      -1.156997      0.023491     -3.735432
  H      -2.553966     -1.037752     -4.006714
  H      -1.005961     -1.726024     -3.474343
  H      -2.764177      0.190002     -1.809626
  H      -1.217167     -0.480436     -1.281237
  H      -3.701554     -2.141362     -2.017759
  H      -2.153319     -2.805350     -1.476779
  H      -4.055347      0.094912      0.178383
  H      -5.161021     -1.113869     -0.520975
  H      -5.762472     -0.475819      1.853646
  H      -5.441201     -2.202546      1.650255
  H      -3.458121     -0.104885      2.701203
  H      -4.284350     -1.290354      3.704430
  H      -1.926316     -2.102530      4.422706
  H      -1.191364      0.186866      2.583547
  H      -1.632859      0.219199      4.294433
  H       0.970287      0.497040      3.649514
  H       0.576778     -0.666962      4.926601
  H       0.966300     -1.297033      1.948884
  H       1.873507     -2.014301      3.292145
  H      -0.032012     -3.294223      4.024264
  H      -0.329751     -3.303553      2.288118
  H      -1.404264     -2.433764      0.683448
  H      -1.823783     -0.762304      1.020322
  H      -9.520407      1.161853      4.292442
  H     -10.257076      0.397461      2.867405
  H     -11.247861      0.756624      4.296461
  H      -9.992229     -0.928861      5.638529
  H     -10.684195     -1.703539      4.208357
  H      -7.780366     -0.744128      4.490877
  H      -8.492251     -1.395309      2.998052
  H      -9.215858     -2.952659      6.338170
  H      -7.610868     -2.196769      6.423056
  H      -6.498766     -4.254049      6.493497
  H      -8.025766     -4.777689      7.196651
  H      -7.393934     -6.361356      5.405861
  H      -8.799880     -5.447245      4.860133
  H      -7.535466     -6.553282      2.637230
  H      -9.750613     -5.811566      2.717777
  H      -9.280545     -4.112836      2.834762
  H      -9.272908     -5.852831      0.305164
  H     -10.050261     -4.271711      0.521556
  H      -7.833422     -3.168541      0.722547
  H      -7.619921     -4.271837     -0.649638
  H      -5.938579     -4.410340      1.502938
  H      -6.478154     -5.894799      0.712678
  H      -6.155240     -2.861249      4.253134
  H      -7.111559     -2.985327      2.780478
  H      -2.453243    -11.383591      8.574897
  H      -1.022718    -11.069833      9.578008
  H      -0.928830    -10.880606      7.815505
  H      -2.620857     -9.138806      9.721594
  H      -1.103794     -8.635108      8.970609
  H      -2.116797     -8.925262      6.695052
  H      -3.642953     -9.433101      7.428286
  H      -4.162686     -7.626628      9.504909
  H      -5.250929     -7.586954      8.103425
  H      -3.868929     -5.292628      9.564847
  H      -5.530567     -5.406345      9.004815
  H      -4.769629     -5.237969      6.645517
  H      -4.330473     -3.799159      7.580060
  H      -2.127675     -3.010362      6.873560
  H      -1.676258     -4.351514      9.587070
  H      -2.846429     -3.071658      9.224862
  H      -1.116582     -1.430381      8.944816
  H      -0.335223     -2.454673     10.149379
  H       1.302765     -3.079352      8.527030
  H       0.538543     -1.953654      7.411056
  H       0.115117     -4.943333      7.672983
  H       0.058404     -3.951793      6.204062
  H      -1.923897     -6.156575      8.738626
  H      -1.267503     -6.813822      7.269177
  N      -4.212044     -2.856668      5.240982
  H      -4.712142     -2.196276      5.836915
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.173122281869
  N      -3.106871     -3.532751      2.663509
  C      -3.056906     -4.457542      1.511132
  C      -2.424232     -5.767521      1.921351
  N      -3.113060     -6.274321      3.120102
  C      -4.358334     -7.017925      2.836687
  C      -5.328118     -6.707135      3.965347
  N      -5.531074     -5.242352      4.025697
  Mo     -3.844097     -4.264821      4.337346
  N      -2.597872     -5.221018      5.516518
  C      -1.513350     -5.969238      4.860915
  C      -2.188095     -7.014522      3.998955
  H      -0.829505     -6.428423      5.580894
  H      -0.897303     -5.292694      4.246082
  H      -2.764314     -7.694886      4.639642
  H      -1.467547     -7.608735      3.409190
  H      -6.284371     -7.222231      3.797693
  H      -4.928563     -7.076911      4.926200
  H      -4.776265     -6.657506      1.888273
  H      -4.160051     -8.099865      2.743137
  H      -2.481230     -4.030998      0.685856
  H      -4.070046     -4.626196      1.113883
  H      -1.371847     -5.590854      2.181020
  H      -2.456959     -6.504842      1.099215
  C      -1.489695     -0.947188     -3.327172
  C      -1.984273     -0.755535     -1.894412
  C      -2.690982     -2.014918     -1.373199
  N      -3.232587     -1.971798     -0.015083
  C      -4.358410     -1.062039      0.157012
  C      -4.985933     -1.296429      1.524524
  C      -3.943001     -1.134310      2.625822
  C      -2.730574     -2.069987      2.444505
  C      -1.622335     -1.737249      3.484635
  C      -1.212853     -0.243663      3.595628
  C       0.277264     -0.271365      3.957620
  C       0.809373     -1.444111      3.129265
  C      -0.286188     -2.514230      3.277083
  C      -2.215485     -1.792997      1.009884
  C     -10.346926      0.418279      3.970169
  C     -10.018756     -0.964573      4.531106
  C      -8.625214     -1.425396      4.112440
  N      -8.318612     -2.799867      4.493137
  C      -8.281658     -2.995027      5.941941
  C      -7.652277     -4.353303      6.291149
  C      -7.775452     -5.328116      5.124442
  C      -6.979612     -4.818859      3.895469
  C      -7.546520     -5.428795      2.575901
  C      -9.054141     -5.126312      2.331712
  C      -9.181668     -4.931268      0.815400
  C      -7.885126     -4.203224      0.448517
  C      -6.823540     -4.923523      1.294897
  C      -7.105122     -3.274405      3.844675
  C      -1.632524    -10.778357      8.652582
  C      -2.013520     -9.306115      8.797076
  C      -2.788694     -8.801028      7.571275
  N      -3.226204     -7.406131      7.585978
  C      -4.306514     -7.132046      8.541233
  C      -4.420570     -5.620594      8.768336
  C      -4.051216     -4.849731      7.501808
  C      -2.584486     -5.088189      7.022549
  C      -1.668599     -3.910123      7.427880
  C      -1.692086     -3.487840      8.909300
  C      -0.520889     -2.495336      9.027353
  C       0.498557     -2.917984      7.934239
  C      -0.164487     -4.080091      7.162710
  C      -2.154308     -6.428728      7.684853
  H      -0.976935     -0.049364     -3.699873
  H      -2.325927     -1.162141     -4.010067
  H      -0.782057     -1.788052     -3.394227
  H      -2.674716      0.101917     -1.851008
  H      -1.132899     -0.506685     -1.239922
  H      -3.527952     -2.263623     -2.048008
  H      -1.985061     -2.864680     -1.422365
  H      -4.054315      0.006318      0.071608
  H      -5.086748     -1.259352     -0.645178
  H      -5.818588     -0.593242      1.687611
  H      -5.413072     -2.309773      1.545694
  H      -3.558581     -0.101156      2.600723
  H      -4.386809     -1.276269      3.616713
  H      -2.041706     -2.032486      4.458820
  H      -1.333021      0.275208      2.632303
  H      -1.823419      0.298542      4.330672
  H       0.785459      0.680766      3.747711
  H       0.403649     -0.482291      5.032279
  H       0.899658     -1.137102      2.074170
  H       1.798153     -1.798168      3.453290
  H      -0.081374     -3.132975      4.162272
  H      -0.318649     -3.199272      2.418942
  H      -1.348238     -2.423433      0.762144
  H      -1.828553     -0.754167      1.029062
  H      -9.624092      1.171787      4.318605
  H     -10.323826      0.417254      2.869674
  H     -11.347366      0.747960      4.283248
  H     -10.097954     -0.941106      5.629212
  H     -10.753908     -1.705283      4.176336
  H      -7.865097     -0.717972      4.525733
  H      -8.541033     -1.362618      3.013933
  H      -9.311963     -2.942381      6.324131
  H      -7.711809     -2.173815      6.438219
  H      -6.589897     -4.221310      6.532607
  H      -8.128034     -4.764568      7.193014
  H      -7.425718     -6.329509      5.411717
  H      -8.832728     -5.431845      4.839144
  H      -7.440556     -6.522351      2.634532
  H      -9.699745     -5.930189      2.711986
  H      -9.345511     -4.204866      2.855687
  H      -9.214473     -5.906802      0.302062
  H     -10.090202     -4.378862      0.534733
  H      -7.947683     -3.143565      0.751174
  H      -7.657247     -4.221418     -0.626682
  H      -5.977522     -4.267079      1.539574
  H      -6.413921     -5.775981      0.732456
  H      -6.210196     -2.802934      4.283321
  H      -7.140357     -2.947283      2.799090
  H      -2.527348    -11.410873      8.547743
  H      -1.070953    -11.137156      9.526471
  H      -1.004945    -10.941629      7.762626
  H      -2.619248     -9.167615      9.706556
  H      -1.103986     -8.697828      8.931076
  H      -2.161446     -8.948110      6.673519
  H      -3.688248     -9.424789      7.428294
  H      -4.141774     -7.633875      9.516602
  H      -5.244567     -7.537323      8.124125
  H      -3.775790     -5.310202      9.602599
  H      -5.449310     -5.369158      9.066518
  H      -4.727422     -5.185056      6.703528
  H      -4.224991     -3.776719      7.646092
  H      -2.027005     -3.045685      6.837531
  H      -1.507844     -4.362184      9.553475
  H      -2.649232     -3.047815      9.220176
  H      -0.875526     -1.470838      8.841949
  H      -0.082936     -2.502043     10.034967
  H       1.464647     -3.219980      8.361441
  H       0.704342     -2.075835      7.258621
  H       0.175650     -5.045631      7.570745
  H       0.091755     -4.067263      6.094697
  H      -1.869500     -6.196739      8.731623
  H      -1.249658     -6.856370      7.244423
  N      -4.199608     -2.850326      5.266640
  H      -4.640285     -2.150471      5.870592
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.174212051073
  N      -3.089348     -3.524440      2.664414
  C      -3.051790     -4.445234      1.509809
  C      -2.428905     -5.761633      1.923792
  N      -3.112197     -6.264536      3.130403
  C      -4.349940     -7.019463      2.854146
  C      -5.326669     -6.698084      3.973671
  N      -5.541504     -5.232018      3.997215
  Mo     -3.857409     -4.250281      4.329545
  N      -2.614299     -5.184833      5.530696
  C      -1.525695     -5.937190      4.897855
  C      -2.188555     -6.988656      4.026105
  H      -0.855946     -6.393850      5.637125
  H      -0.897703     -5.262400      4.288588
  H      -2.768601     -7.665328      4.667592
  H      -1.461257     -7.588534      3.445646
  H      -6.273943     -7.234532      3.820845
  H      -4.918260     -7.041302      4.941908
  H      -4.765158     -6.670706      1.899405
  H      -4.144452     -8.102775      2.774197
  H      -2.476142     -4.018971      0.680887
  H      -4.071169     -4.608545      1.116226
  H      -1.373911     -5.592573      2.177240
  H      -2.469080     -6.502830      1.103639
  C      -1.490103     -0.883328     -3.330727
  C      -1.970197     -0.712936     -1.890113
  C      -2.690343     -1.971902     -1.384989
  N      -3.221259     -1.944022     -0.023840
  C      -4.335890     -1.025959      0.170776
  C      -4.953603     -1.276327      1.540565
  C      -3.898399     -1.119639      2.627175
  C      -2.700112     -2.069248      2.437023
  C      -1.581329     -1.745897      3.467308
  C      -1.079388     -0.276315      3.509983
  C       0.406061     -0.377040      3.881734
  C       0.865516     -1.624634      3.121289
  C      -0.295224     -2.613877      3.326018
  C      -2.192522     -1.807979      0.997674
  C     -10.381014      0.403043      4.037512
  C     -10.051846     -0.989617      4.573852
  C      -8.659120     -1.445006      4.146697
  N      -8.351620     -2.822621      4.507914
  C      -8.295564     -3.021736      5.954585
  C      -7.656073     -4.378003      6.292782
  C      -7.779557     -5.345906      5.121355
  C      -6.995860     -4.827058      3.888011
  C      -7.583578     -5.434235      2.574562
  C      -9.077681     -5.075136      2.322738
  C      -9.199781     -4.909763      0.802199
  C      -7.873395     -4.249104      0.416460
  C      -6.839696     -4.991905      1.282130
  C      -7.131396     -3.283684      3.851461
  C      -1.558477    -10.757765      8.607579
  C      -1.963642     -9.293195      8.767150
  C      -2.754611     -8.789757      7.550680
  N      -3.216374     -7.403898      7.578617
  C      -4.306714     -7.157855      8.531544
  C      -4.450377     -5.652720      8.774221
  C      -4.089239     -4.865738      7.515784
  C      -2.618672     -5.070425      7.036563
  C      -1.727111     -3.878532      7.441471
  C      -1.758125     -3.430992      8.916684
  C      -0.602430     -2.417559      9.018069
  C       0.428071     -2.850908      7.938973
  C      -0.220013     -4.035697      7.188511
  C      -2.159474     -6.406224      7.680711
  H      -0.968399      0.014696     -3.691404
  H      -2.335125     -1.074543     -4.010078
  H      -0.794440     -1.732237     -3.419474
  H      -2.648290      0.153111     -1.824628
  H      -1.110036     -0.488243     -1.238695
  H      -3.535379     -2.198027     -2.058256
  H      -1.996161     -2.829970     -1.452707
  H      -4.021278      0.041578      0.100417
  H      -5.071773     -1.203286     -0.629864
  H      -5.788354     -0.579052      1.720021
  H      -5.371941     -2.293785      1.559788
  H      -3.507218     -0.088140      2.592020
  H      -4.333264     -1.254585      3.624023
  H      -2.027859     -1.961218      4.447526
  H      -1.165335      0.202234      2.521624
  H      -1.658047      0.337004      4.214811
  H       0.974164      0.529167      3.623796
  H       0.516305     -0.537593      4.967479
  H       0.975789     -1.383262      2.050644
  H       1.830804     -2.020707      3.468976
  H      -0.136724     -3.180101      4.254753
  H      -0.365531     -3.356294      2.519147
  H      -1.356070     -2.476761      0.741501
  H      -1.759337     -0.786085      1.013777
  H      -9.657722      1.150275      4.398457
  H     -10.358543      0.421101      2.937092
  H     -11.381531      0.727724      4.356945
  H     -10.129726     -0.984927      5.672432
  H     -10.787951     -1.723886      4.207500
  H      -7.897669     -0.742335      4.568534
  H      -8.574715     -1.366049      3.049351
  H      -9.320967     -2.971465      6.352098
  H      -7.718647     -2.200385      6.444660
  H      -6.593448     -4.243142      6.528949
  H      -8.125688     -4.797444      7.195027
  H      -7.419584     -6.346240      5.401524
  H      -8.839863     -5.456944      4.847415
  H      -7.528474     -6.528650      2.652432
  H      -9.755639     -5.843826      2.720209
  H      -9.329110     -4.129715      2.827026
  H      -9.275979     -5.894959      0.311968
  H     -10.084378     -4.325033      0.508681
  H      -7.894418     -3.180692      0.688929
  H      -7.648726     -4.305674     -0.658554
  H      -5.961362     -4.371302      1.509850
  H      -6.469474     -5.876083      0.741591
  H      -6.238071     -2.810667      4.293136
  H      -7.166627     -2.946687      2.807415
  H      -2.443283    -11.404717      8.503786
  H      -0.984024    -11.114710      9.474291
  H      -0.935280    -10.902612      7.711319
  H      -2.565144     -9.172965      9.682094
  H      -1.063676     -8.670863      8.900265
  H      -2.128332     -8.916704      6.649130
  H      -3.644055     -9.428326      7.406101
  H      -4.141527     -7.670169      9.502528
  H      -5.236396     -7.570836      8.101465
  H      -3.815922     -5.338143      9.615647
  H      -5.486001     -5.422862      9.068339
  H      -4.758589     -5.208355      6.715346
  H      -4.287988     -3.797118      7.665146
  H      -2.090113     -3.026236      6.836859
  H      -1.558894     -4.291082      9.576239
  H      -2.722931     -3.001581      9.220032
  H      -0.971783     -1.403072      8.806499
  H      -0.168351     -2.392661     10.027785
  H       1.395036     -3.134887      8.377988
  H       0.629601     -2.020541      7.246459
  H       0.128622     -4.989242      7.618110
  H       0.039867     -4.044911      6.121192
  H      -1.865682     -6.188112      8.728680
  H      -1.251953     -6.810567      7.217674
  N      -4.263685     -2.830533      5.230785
  H      -4.669236     -2.088801      5.811117
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.175349985816
  N      -3.077498     -3.537843      2.632920
  C      -3.046977     -4.445205      1.469644
  C      -2.424031     -5.765770      1.871652
  N      -3.100017     -6.279769      3.078069
  C      -4.335080     -7.036707      2.802219
  C      -5.309936     -6.726763      3.926123
  N      -5.531854     -5.260837      3.958334
  Mo     -3.845035     -4.280336      4.294259
  N      -2.593035     -5.212408      5.492328
  C      -1.510784     -5.961379      4.847231
  C      -2.173672     -7.006929      3.967719
  H      -0.838704     -6.425765      5.576409
  H      -0.885053     -5.285898      4.239505
  H      -2.752053     -7.686345      4.608016
  H      -1.450385     -7.603095      3.382260
  H      -6.249536     -7.272099      3.777060
  H      -4.893150     -7.073639      4.889212
  H      -4.753242     -6.681961      1.851718
  H      -4.126070     -8.117350      2.713599
  H      -2.476472     -4.012325      0.642568
  H      -4.067106     -4.605097      1.079086
  H      -1.367048     -5.600334      2.121624
  H      -2.467838     -6.499836      1.047417
  C      -1.356959     -0.824356     -3.298551
  C      -1.880417     -0.680239     -1.870546
  C      -2.588224     -1.959561     -1.399272
  N      -3.161138     -1.956232     -0.055270
  C      -4.303915     -1.067334      0.112978
  C      -4.958561     -1.338774      1.462379
  C      -3.939666     -1.160403      2.580806
  C      -2.713165     -2.078125      2.419082
  C      -1.630730     -1.734894      3.483014
  C      -1.238860     -0.239866      3.636611
  C       0.247133     -0.259002      4.020145
  C       0.803753     -1.410750      3.178180
  C      -0.281745     -2.492769      3.299685
  C      -2.165972     -1.811516      0.997553
  C     -10.339835      0.394181      4.040482
  C      -9.994970     -0.985628      4.598942
  C      -8.624565     -1.461570      4.124941
  N      -8.308806     -2.830865      4.512532
  C      -8.195579     -2.987980      5.962049
  C      -7.546571     -4.336172      6.314233
  C      -7.720572     -5.336115      5.175697
  C      -6.985655     -4.854442      3.898573
  C      -7.642759     -5.474958      2.623926
  C      -9.135731     -5.080912      2.431323
  C      -9.322344     -4.949157      0.914436
  C      -7.999258     -4.332693      0.452422
  C      -6.947046     -5.080741      1.289118
  C      -7.107326     -3.311524      3.834226
  C      -1.674090    -10.768919      8.675615
  C      -2.036780     -9.290292      8.801575
  C      -2.827029     -8.796179      7.580719
  N      -3.252847     -7.399164      7.579556
  C      -4.331325     -7.102731      8.532044
  C      -4.440406     -5.588469      8.737042
  C      -4.060383     -4.846481      7.458656
  C      -2.592344     -5.093955      6.995487
  C      -1.680220     -3.915001      7.397594
  C      -1.731570     -3.437404      8.861559
  C      -0.563858     -2.438024      8.959872
  C       0.483246     -2.915118      7.915059
  C      -0.169367     -4.108323      7.184765
  C      -2.168161     -6.429991      7.656173
  H      -0.845052      0.087973     -3.635199
  H      -2.178492     -1.026097     -4.002975
  H      -0.641182     -1.657373     -3.376379
  H      -2.578127      0.170765     -1.814958
  H      -1.043504     -0.445507     -1.192813
  H      -3.406529     -2.196226     -2.100908
  H      -1.873597     -2.801637     -1.454328
  H      -4.014249      0.007592      0.059465
  H      -5.008705     -1.256092     -0.711871
  H      -5.812728     -0.661414      1.617520
  H      -5.354779     -2.367117      1.467942
  H      -3.576690     -0.119062      2.563255
  H      -4.399157     -1.316523      3.565269
  H      -2.067404     -2.050473      4.439047
  H      -1.353834      0.303263      2.685639
  H      -1.866034      0.275910      4.376898
  H       0.748625      0.701901      3.836400
  H       0.360428     -0.491710      5.093109
  H       0.903802     -1.085827      2.129039
  H       1.792888     -1.758678      3.508764
  H      -0.089064     -3.105838      4.191392
  H      -0.291109     -3.183832      2.445067
  H      -1.318470     -2.477269      0.768134
  H      -1.740853     -0.788029      1.025873
  H      -9.597865      1.146038      4.350211
  H     -10.364233      0.383036      2.940064
  H     -11.323670      0.733327      4.393325
  H     -10.025207     -0.951275      5.699216
  H     -10.750050     -1.724603      4.284614
  H      -7.842491     -0.751437      4.492709
  H      -8.589924     -1.413501      3.023175
  H      -9.202630     -2.920892      6.399656
  H      -7.595599     -2.156123      6.403173
  H      -6.473743     -4.196822      6.502901
  H      -7.979978     -4.727970      7.245928
  H      -7.351449     -6.329149      5.469829
  H      -8.790043     -5.451044      4.948936
  H      -7.614563     -6.567907      2.723494
  H      -9.814620     -5.820566      2.877997
  H      -9.336741     -4.116739      2.922739
  H      -9.445586     -5.943611      0.453940
  H     -10.203890     -4.349617      0.645756
  H      -7.982419     -3.257617      0.697816
  H      -7.825657     -4.421614     -0.629502
  H      -6.043057     -4.480396      1.462315
  H      -6.624048     -5.985931      0.753213
  H      -6.199982     -2.838570      4.249723
  H      -7.161408     -2.991154      2.784558
  H      -2.577434    -11.393360      8.598579
  H      -1.099468    -11.119387      9.544262
  H      -1.066186    -10.953803      7.776270
  H      -2.623939     -9.129833      9.719695
  H      -1.118373     -8.689916      8.908290
  H      -2.212897     -8.961773      6.676690
  H      -3.733765     -9.414720      7.461018
  H      -4.173841     -7.595124      9.513367
  H      -5.272337     -7.504783      8.117140
  H      -3.798384     -5.265881      9.570108
  H      -5.469657     -5.325657      9.023112
  H      -4.734012     -5.199926      6.664414
  H      -4.241388     -3.769115      7.571975
  H      -2.010242     -3.065574      6.770599
  H      -1.556483     -4.287080      9.541317
  H      -2.696040     -2.989246      9.138287
  H      -0.914528     -1.425208      8.712231
  H      -0.151025     -2.390098      9.976719
  H       1.435072     -3.202714      8.382288
  H       0.712697     -2.107779      7.203238
  H       0.151219     -5.054536      7.650320
  H       0.116315     -4.154781      6.125568
  H      -1.859898     -6.206785      8.697404
  H      -1.277679     -6.868764      7.190959
  N      -4.273593     -2.866153      5.200518
  H      -4.645896     -2.105954      5.774472
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.175371501593
  N      -3.152374     -3.553097      2.598846
  C      -3.136671     -4.465879      1.440318
  C      -2.496595     -5.777615      1.835169
  N      -3.146719     -6.289166      3.054228
  C      -4.383820     -7.052640      2.803686
  C      -5.341136     -6.746813      3.943231
  N      -5.564298     -5.281666      3.992352
  Mo     -3.870795     -4.297056      4.283256
  N      -2.574959     -5.212035      5.451427
  C      -1.511371     -5.956614      4.768254
  C      -2.194542     -7.009660      3.918808
  H      -0.811468     -6.416859      5.468357
  H      -0.912316     -5.284850      4.134853
  H      -2.751571     -7.686075      4.580912
  H      -1.489478     -7.604790      3.317192
  H      -6.280408     -7.291258      3.805654
  H      -4.911739     -7.102489      4.896534
  H      -4.819493     -6.703734      1.860131
  H      -4.170854     -8.130147      2.714186
  H      -2.588731     -4.036181      0.601451
  H      -4.159052     -4.636262      1.069442
  H      -1.435806     -5.603739      2.065669
  H      -2.550613     -6.514935      1.017640
  C      -1.054657     -0.762657     -3.200572
  C      -1.687103     -0.645147     -1.815371
  C      -2.395291     -1.946605     -1.409662
  N      -3.069524     -1.970617     -0.113069
  C      -4.247559     -1.115456     -0.026406
  C      -4.995054     -1.407824      1.269207
  C      -4.063906     -1.203266      2.460983
  C      -2.805063     -2.090456      2.388741
  C      -1.807273     -1.711542      3.522841
  C      -1.403703     -0.217780      3.632898
  C       0.046871     -0.239022      4.133528
  C       0.648156     -1.440976      3.398817
  C      -0.461413     -2.498396      3.493047
  C      -2.159418     -1.814365      1.012187
  C     -10.299151      0.426220      3.986777
  C      -9.962012     -0.941102      4.578289
  C      -8.605687     -1.447064      4.095131
  N      -8.300257     -2.810579      4.517245
  C      -8.169961     -2.934758      5.971013
  C      -7.534435     -4.282321      6.352307
  C      -7.731112     -5.310593      5.241551
  C      -7.011584     -4.865167      3.943720
  C      -7.685179     -5.498440      2.684737
  C      -9.195800     -5.159498      2.539311
  C      -9.427032     -5.017476      1.029886
  C      -8.142905     -4.340380      0.541353
  C      -7.042688     -5.054933      1.338500
  C      -7.113111     -3.322522      3.840667
  C      -1.650673    -10.767624      8.640759
  C      -1.995845     -9.285211      8.765601
  C      -2.801078     -8.789650      7.555055
  N      -3.213921     -7.388752      7.555078
  C      -4.267482     -7.076040      8.528990
  C      -4.352632     -5.558382      8.729401
  C      -3.997261     -4.831636      7.436549
  C      -2.539769     -5.094974      6.952760
  C      -1.614315     -3.920287      7.353393
  C      -1.632769     -3.483149      8.828835
  C      -0.474072     -2.474779      8.921529
  C       0.553088     -2.915388      7.841417
  C      -0.105461     -4.095121      7.097692
  C      -2.119813     -6.431844      7.610131
  H      -0.543406      0.165055     -3.490897
  H      -1.815418     -0.978868     -3.966005
  H      -0.313546     -1.576251     -3.230416
  H      -2.408897      0.187198     -1.805818
  H      -0.909831     -0.396591     -1.074385
  H      -3.149833     -2.196488     -2.174661
  H      -1.656103     -2.769177     -1.417169
  H      -3.987009     -0.033440     -0.054675
  H      -4.881049     -1.319663     -0.902675
  H      -5.872259     -0.750357      1.358711
  H      -5.370793     -2.445672      1.244603
  H      -3.728638     -0.154133      2.468735
  H      -4.588777     -1.373652      3.410351
  H      -2.330466     -1.969647      4.453259
  H      -1.435334      0.277740      2.650392
  H      -2.078199      0.342647      4.294373
  H       0.577869      0.702961      3.942377
  H       0.071308     -0.418587      5.222165
  H       0.835082     -1.174327      2.345657
  H       1.601680     -1.783297      3.823707
  H      -0.351498     -3.058590      4.433095
  H      -0.415661     -3.240304      2.683347
  H      -1.288714     -2.468573      0.847540
  H      -1.752507     -0.786233      1.074112
  H      -9.543196      1.177086      4.263150
  H     -10.341716      0.384521      2.887734
  H     -11.272302      0.786974      4.345582
  H      -9.973071     -0.875310      5.677272
  H     -10.731109     -1.679096      4.297858
  H      -7.810283     -0.736805      4.429805
  H      -8.591967     -1.429743      2.991720
  H      -9.169018     -2.843468      6.419203
  H      -7.555062     -2.100329      6.383096
  H      -6.457612     -4.149198      6.527380
  H      -7.962550     -4.644728      7.297110
  H      -7.362690     -6.297717      5.555915
  H      -8.802292     -5.425449      5.031527
  H      -7.609936     -6.591658      2.768793
  H      -9.832677     -5.929115      2.995350
  H      -9.419704     -4.211197      3.047728
  H      -9.522653     -6.010438      0.560195
  H     -10.338050     -4.451776      0.792163
  H      -8.159396     -3.267749      0.802564
  H      -7.994834     -4.408372     -0.545256
  H      -6.163062     -4.417806      1.499242
  H      -6.693949     -5.936391      0.779825
  H      -6.198879     -2.850652      4.241497
  H      -7.169631     -3.026048      2.784035
  H      -2.561318    -11.382893      8.581522
  H      -1.065709    -11.119753      9.500969
  H      -1.059648    -10.962817      7.732439
  H      -2.566270     -9.114300      9.692424
  H      -1.069595     -8.693647      8.853943
  H      -2.203411     -8.966258      6.641790
  H      -3.714712     -9.400173      7.453393
  H      -4.095216     -7.567153      9.506672
  H      -5.221389     -7.467799      8.136016
  H      -3.684214     -5.238443      9.542332
  H      -5.369290     -5.280142      9.040487
  H      -4.688250     -5.190593      6.657790
  H      -4.170245     -3.751869      7.539340
  H      -1.966950     -3.055981      6.759821
  H      -1.432448     -4.350251      9.478619
  H      -2.594313     -3.053746      9.142305
  H      -0.841920     -1.461044      8.705591
  H      -0.038027     -2.444992      9.928085
  H       1.516930     -3.205452      8.279179
  H       0.758539     -2.089515      7.144028
  H       0.234271     -5.048824      7.532020
  H       0.157149     -4.111223      6.031904
  H      -1.793992     -6.207502      8.644449
  H      -1.243380     -6.883729      7.134542
  N      -4.295228     -2.881894      5.194613
  H      -4.624687     -2.101699      5.762465
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.176222417235
  N      -3.110431     -3.547541      2.623451
  C      -3.105987     -4.468253      1.471781
  C      -2.478984     -5.782650      1.879011
  N      -3.144618     -6.280353      3.095580
  C      -4.382947     -7.039953      2.835924
  C      -5.351912     -6.716083      3.960270
  N      -5.566092     -5.250962      3.990277
  Mo     -3.866693     -4.276275      4.300198
  N      -2.598177     -5.200292      5.497111
  C      -1.530085     -5.955578      4.830940
  C      -2.209634     -7.004316      3.975978
  H      -0.844818     -6.422769      5.542672
  H      -0.914616     -5.291740      4.204558
  H      -2.781931     -7.673470      4.632551
  H      -1.500369     -7.607199      3.386928
  H      -6.295377     -7.253616      3.814435
  H      -4.938849     -7.064707      4.923436
  H      -4.805365     -6.700476      1.882604
  H      -4.174643     -8.119687      2.762108
  H      -2.553728     -4.049924      0.629416
  H      -4.130088     -4.631551      1.102245
  H      -1.418935     -5.615069      2.116759
  H      -2.532703     -6.525136      1.065683
  C      -1.221959     -0.746221     -3.247728
  C      -1.777094     -0.626166     -1.830008
  C      -2.517011     -1.904535     -1.407636
  N      -3.119863     -1.924698     -0.076101
  C      -4.253044     -1.023100      0.089795
  C      -4.939333     -1.308041      1.419815
  C      -3.937298     -1.160745      2.560649
  C      -2.719499     -2.094612      2.407683
  C      -1.638202     -1.753822      3.475062
  C      -1.207877     -0.267354      3.579140
  C       0.272974     -0.316826      3.976502
  C       0.803529     -1.508148      3.173226
  C      -0.309156     -2.555678      3.326440
  C      -2.142479     -1.830157      0.998203
  C     -10.381736      0.401462      3.969889
  C     -10.027140     -0.963100      4.557464
  C      -8.662514     -1.447897      4.075669
  N      -8.339242     -2.808964      4.492939
  C      -8.216039     -2.941622      5.947578
  C      -7.574775     -4.287727      6.326981
  C      -7.746356     -5.308838      5.205573
  C      -7.016483     -4.843960      3.920919
  C      -7.660538     -5.496795      2.654665
  C      -9.177852     -5.198200      2.484785
  C      -9.390853     -5.068479      0.971887
  C      -8.118517     -4.360487      0.499284
  C      -7.010914     -5.044086      1.314542
  C      -7.144588     -3.302115      3.816345
  C      -1.614441    -10.769703      8.614956
  C      -1.986833     -9.295943      8.761835
  C      -2.778087     -8.790680      7.545903
  N      -3.214227     -7.396834      7.564202
  C      -4.283265     -7.116768      8.530578
  C      -4.387553     -5.604407      8.760559
  C      -4.040365     -4.848197      7.481763
  C      -2.577792     -5.084698      6.998663
  C      -1.668407     -3.902041      7.415356
  C      -1.715195     -3.463619      8.889791
  C      -0.572466     -2.438813      8.995962
  C       0.474641     -2.868104      7.930174
  C      -0.154349     -4.065284      7.188480
  C      -2.138382     -6.421122      7.643679
  H      -0.688585      0.164913     -3.550833
  H      -2.029202     -0.919111     -3.975727
  H      -0.517347     -1.588395     -3.327713
  H      -2.462405      0.234471     -1.770520
  H      -0.953644     -0.422252     -1.126368
  H      -3.321422     -2.108745     -2.134553
  H      -1.814486     -2.756419     -1.468803
  H      -3.949244      0.047664      0.065239
  H      -4.941660     -1.184709     -0.753279
  H      -5.781968     -0.616159      1.567161
  H      -5.355737     -2.328486      1.401633
  H      -3.561865     -0.125061      2.567182
  H      -4.416126     -1.328320      3.533957
  H      -2.094620     -2.023341      4.436944
  H      -1.301343      0.244379      2.608949
  H      -1.826629      0.290942      4.294772
  H       0.802244      0.623312      3.770841
  H       0.370404     -0.522769      5.055477
  H       0.914528     -1.219053      2.115268
  H       1.781811     -1.869826      3.518466
  H      -0.137730     -3.140315      4.241733
  H      -0.335603     -3.277305      2.497957
  H      -1.317514     -2.525022      0.776300
  H      -1.681299     -0.824329      1.048540
  H      -9.637172      1.161892      4.251044
  H     -10.420741      0.363222      2.870565
  H     -11.360923      0.747157      4.327378
  H     -10.041784     -0.901483      5.656675
  H     -10.785119     -1.710842      4.272473
  H      -7.878222     -0.728264      4.415691
  H      -8.646717     -1.426102      2.972342
  H      -9.218788     -2.860137      6.389722
  H      -7.610522     -2.104806      6.368443
  H      -6.502578     -4.148096      6.519750
  H      -8.014287     -4.661627      7.262008
  H      -7.370297     -6.294889      5.515126
  H      -8.813842     -5.434213      4.981169
  H      -7.558614     -6.588327      2.744517
  H      -9.800615     -5.983797      2.933201
  H      -9.436012     -4.255475      2.985931
  H      -9.454742     -6.065511      0.505132
  H     -10.312647     -4.526871      0.718852
  H      -8.168868     -3.288254      0.756411
  H      -7.953611     -4.427836     -0.584934
  H      -6.149829     -4.384298      1.484492
  H      -6.632354     -5.919597      0.765792
  H      -6.240999     -2.813813      4.217387
  H      -7.206449     -3.007801      2.760169
  H      -2.513328    -11.398601      8.526228
  H      -1.039941    -11.129059      9.479364
  H      -1.003041    -10.937193      7.714588
  H      -2.577425     -9.152749      9.680717
  H      -1.072634     -8.690975      8.879204
  H      -2.161038     -8.940101      6.640838
  H      -3.679000     -9.414572      7.415353
  H      -4.117545     -7.626385      9.500078
  H      -5.228024     -7.509692      8.117112
  H      -3.723669     -5.292858      9.579905
  H      -5.407867     -5.345607      9.076837
  H      -4.723820     -5.204552      6.695835
  H      -4.228040     -3.773751      7.602999
  H      -2.016439     -3.041070      6.813892
  H      -1.510885     -4.326527      9.543751
  H      -2.686710     -3.047240      9.189050
  H      -0.951945     -1.430897      8.772633
  H      -0.150062     -2.400798     10.008298
  H       1.438832     -3.137025      8.380690
  H       0.672483     -2.044280      7.229652
  H       0.186633     -5.009290      7.642813
  H       0.129385     -4.092438      6.128444
  H      -1.826002     -6.202980      8.683952
  H      -1.249673     -6.850060      7.169910
  N      -4.291343     -2.850658      5.196744
  H      -4.609786     -2.055732      5.752165
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.176361358962
  N      -3.121008     -3.523632      2.622770
  C      -3.129316     -4.436325      1.465513
  C      -2.494055     -5.751477      1.860963
  N      -3.147607     -6.254644      3.083955
  C      -4.382290     -7.025092      2.833132
  C      -5.344569     -6.703261      3.963743
  N      -5.572505     -5.240256      3.974907
  Mo     -3.880093     -4.258505      4.293765
  N      -2.609606     -5.179319      5.488112
  C      -1.530452     -5.916313      4.821620
  C      -2.198965     -6.970152      3.960687
  H      -0.839645     -6.378300      5.535537
  H      -0.922183     -5.238636      4.199443
  H      -2.761409     -7.650680      4.614181
  H      -1.480757     -7.561658      3.366244
  H      -6.284069     -7.254401      3.834017
  H      -4.915947     -7.033544      4.927402
  H      -4.814533     -6.690565      1.881292
  H      -4.166338     -8.104944      2.761217
  H      -2.588804     -4.008243      0.615965
  H      -4.160655     -4.601202      1.109921
  H      -1.432878     -5.581109      2.088748
  H      -2.553899     -6.492806      1.044719
  C      -1.107195     -0.834917     -3.235135
  C      -1.692283     -0.690541     -1.831555
  C      -2.443189     -1.960879     -1.403624
  N      -3.071811     -1.957949     -0.084245
  C      -4.206836     -1.052537      0.042223
  C      -4.917000     -1.310731      1.365258
  C      -3.937717     -1.135237      2.520075
  C      -2.721492     -2.075303      2.408991
  C      -1.661065     -1.736469      3.498796
  C      -1.251132     -0.245803      3.637396
  C       0.228305     -0.282030      4.042501
  C       0.778937     -1.453251      3.223105
  C      -0.320302     -2.518428      3.354881
  C      -2.115257     -1.839805      1.006435
  C     -10.431916      0.376702      4.042627
  C     -10.061065     -0.988052      4.620399
  C      -8.697179     -1.459937      4.123374
  N      -8.358942     -2.819100      4.530401
  C      -8.212092     -2.951071      5.981380
  C      -7.550472     -4.290720      6.346474
  C      -7.732402     -5.311499      5.227013
  C      -7.027750     -4.841213      3.929388
  C      -7.697619     -5.496037      2.676243
  C      -9.201225     -5.136695      2.501645
  C      -9.415102     -5.052598      0.985545
  C      -8.116784     -4.412890      0.486477
  C      -7.031961     -5.112617      1.322052
  C      -7.169386     -3.299883      3.835048
  C      -1.619560    -10.769674      8.565544
  C      -1.995072     -9.297640      8.724472
  C      -2.786185     -8.783281      7.512195
  N      -3.222854     -7.389719      7.540205
  C      -4.294537     -7.117300      8.507252
  C      -4.401983     -5.607679      8.750629
  C      -4.052616     -4.837087      7.479740
  C      -2.591171     -5.071693      6.988511
  C      -1.672340     -3.894826      7.392495
  C      -1.694969     -3.444982      8.865503
  C      -0.535333     -2.436723      8.952798
  C       0.490173     -2.884995      7.874029
  C      -0.165525     -4.076171      7.143898
  C      -2.146778     -6.412520      7.623327
  H      -0.566379      0.070975     -3.542464
  H      -1.899093     -1.019771     -3.977161
  H      -0.401846     -1.678848     -3.285880
  H      -2.377218      0.171993     -1.800793
  H      -0.883975     -0.476389     -1.113792
  H      -3.233683     -2.175556     -2.143130
  H      -1.741575     -2.814874     -1.436166
  H      -3.901453      0.018228      0.002215
  H      -4.880584     -1.230802     -0.810304
  H      -5.767163     -0.620596      1.482536
  H      -5.325315     -2.333264      1.362336
  H      -3.560569     -0.099261      2.507407
  H      -4.434247     -1.278254      3.487335
  H      -2.126431     -2.031265      4.449106
  H      -1.345992      0.286334      2.678298
  H      -1.881610      0.288439      4.361522
  H       0.746755      0.669056      3.855461
  H       0.322315     -0.504671      5.118961
  H       0.890669     -1.146075      2.169947
  H       1.760991     -1.806897      3.567656
  H      -0.148824     -3.109722      4.265484
  H      -0.330013     -3.231876      2.519159
  H      -1.287555     -2.540834      0.816012
  H      -1.654165     -0.832736      1.043244
  H      -9.690792      1.141706      4.320571
  H     -10.480835      0.343455      2.943469
  H     -11.410891      0.713125      4.410972
  H     -10.065778     -0.931777      5.720144
  H     -10.815986     -1.740349      4.338930
  H      -7.914826     -0.735884      4.459952
  H      -8.690081     -1.433271      3.020186
  H      -9.209482     -2.880619      6.439363
  H      -7.608273     -2.107970      6.393583
  H      -6.476890     -4.141345      6.519816
  H      -7.969895     -4.670399      7.289092
  H      -7.343385     -6.294705      5.529401
  H      -8.803863     -5.445101      5.021613
  H      -7.647348     -6.587046      2.793854
  H      -9.856333     -5.877532      2.980503
  H      -9.413523     -4.164049      2.969150
  H      -9.519414     -6.062358      0.554502
  H     -10.316363     -4.483837      0.715062
  H      -8.126976     -3.332239      0.707172
  H      -7.959000     -4.522568     -0.595717
  H      -6.142985     -4.483273      1.468963
  H      -6.690748     -6.020578      0.801992
  H      -6.262971     -2.806682      4.225548
  H      -7.248846     -3.000901      2.782011
  H      -2.517260    -11.399636      8.470339
  H      -1.045159    -11.135484      9.427928
  H      -1.006676    -10.928399      7.664533
  H      -2.586863     -9.163408      9.643824
  H      -1.082325     -8.691979      8.848168
  H      -2.168344     -8.924743      6.606699
  H      -3.686827     -9.407157      7.375896
  H      -4.129843     -7.634775      9.473891
  H      -5.239163     -7.507345      8.089342
  H      -3.741651     -5.303834      9.575373
  H      -5.424691     -5.355043      9.067027
  H      -4.738249     -5.181979      6.691878
  H      -4.236662     -3.763694      7.613527
  H      -2.019406     -3.035359      6.787931
  H      -1.495935     -4.306161      9.523562
  H      -2.655922     -3.010892      9.173426
  H      -0.902856     -1.423822      8.731087
  H      -0.097765     -2.401637      9.959740
  H       1.457454     -3.165870      8.312283
  H       0.689878     -2.065573      7.167976
  H       0.169091     -5.024708      7.594518
  H       0.100779     -4.109328      6.079012
  H      -1.829991     -6.201705      8.664756
  H      -1.258211     -6.835306      7.141905
  N      -4.315064     -2.838816      5.192585
  H      -4.627250     -2.037164      5.746439
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.176609892556
  N      -3.107947     -3.531368      2.614932
  C      -3.122199     -4.437073      1.452499
  C      -2.484346     -5.753977      1.838953
  N      -3.136729     -6.264213      3.059875
  C      -4.369682     -7.035461      2.803811
  C      -5.333717     -6.720427      3.934483
  N      -5.563458     -5.257500      3.952808
  Mo     -3.871189     -4.276912      4.280091
  N      -2.601561     -5.202335      5.474227
  C      -1.521892     -5.932082      4.800290
  C      -2.187748     -6.983184      3.933685
  H      -0.827670     -6.397000      5.507965
  H      -0.917315     -5.249392      4.180534
  H      -2.749962     -7.667578      4.583315
  H      -1.468667     -7.570374      3.336617
  H      -6.271414     -7.272709      3.800600
  H      -4.905728     -7.055902      4.896529
  H      -4.800890     -6.697215      1.853090
  H      -4.151489     -8.114281      2.727145
  H      -2.588963     -4.004265      0.601540
  H      -4.155648     -4.601361      1.102638
  H      -1.423155     -5.583386      2.066849
  H      -2.544279     -6.490903      1.019121
  C      -1.105148     -0.703410     -3.197845
  C      -1.696105     -0.595827     -1.793517
  C      -2.436914     -1.882399     -1.396994
  N      -3.068235     -1.915958     -0.079200
  C      -4.212048     -1.024726      0.065738
  C      -4.920870     -1.316888      1.382394
  C      -3.944437     -1.153041      2.541309
  C      -2.719379     -2.079496      2.414453
  C      -1.662055     -1.743631      3.508557
  C      -1.235057     -0.256740      3.632398
  C       0.244179     -0.305181      4.037705
  C       0.780794     -1.493915      3.234223
  C      -0.329944     -2.543857      3.384778
  C      -2.114147     -1.817188      1.015726
  C     -10.437738      0.350499      4.006348
  C     -10.051257     -1.004365      4.596906
  C      -8.697346     -1.481187      4.077707
  N      -8.347338     -2.832768      4.499803
  C      -8.190837     -2.945120      5.951299
  C      -7.525159     -4.279008      6.328146
  C      -7.714440     -5.313644      5.222478
  C      -7.018034     -4.857948      3.915052
  C      -7.698665     -5.521827      2.672999
  C      -9.214709     -5.202374      2.535502
  C      -9.466407     -5.125985      1.025030
  C      -8.200946     -4.445225      0.496819
  C      -7.075098     -5.109222      1.306976
  C      -7.158523     -3.317895      3.804760
  C      -1.692867    -10.761091      8.656637
  C      -2.040248     -9.279315      8.785796
  C      -2.833918     -8.777898      7.569740
  N      -3.245378     -7.376663      7.570969
  C      -4.305266     -7.064777      8.539077
  C      -4.387538     -5.548464      8.748560
  C      -4.029727     -4.813127      7.459512
  C      -2.573168     -5.080067      6.972330
  C      -1.636812     -3.911695      7.362625
  C      -1.663925     -3.436366      8.827293
  C      -0.488113     -2.446341      8.907717
  C       0.538079     -2.928441      7.844381
  C      -0.130797     -4.121438      7.129899
  C      -2.150669     -6.418640      7.627385
  H      -0.572372      0.214213     -3.483382
  H      -1.892787     -0.879733     -3.946419
  H      -0.391347     -1.539061     -3.264679
  H      -2.388991      0.259541     -1.745707
  H      -0.892257     -0.390928     -1.068159
  H      -3.223653     -2.086462     -2.143364
  H      -1.727578     -2.729154     -1.447910
  H      -3.917395      0.049600      0.048947
  H      -4.882992     -1.191322     -0.791228
  H      -5.776711     -0.636800      1.511065
  H      -5.319452     -2.343599      1.360523
  H      -3.578324     -0.113321      2.548317
  H      -4.440434     -1.320303      3.505700
  H      -2.138900     -2.021327      4.458212
  H      -1.323895      0.266096      2.667572
  H      -1.859801      0.292070      4.350541
  H       0.773841      0.636973      3.838202
  H       0.336075     -0.515077      5.117053
  H       0.893467     -1.203648      2.176382
  H       1.759546     -1.853179      3.582148
  H      -0.166670     -3.116004      4.308906
  H      -0.346149     -3.276247      2.565796
  H      -1.285628     -2.513635      0.812961
  H      -1.654143     -0.810411      1.071481
  H      -9.692613      1.121200      4.256420
  H     -10.510186      0.300175      2.909157
  H     -11.409285      0.690518      4.390489
  H     -10.032136     -0.931145      5.695476
  H     -10.810347     -1.762417      4.343580
  H      -7.909646     -0.749717      4.384391
  H      -8.717068     -1.473778      2.974690
  H      -9.185080     -2.870085      6.415024
  H      -7.585145     -2.096167      6.348177
  H      -6.450550     -4.124741      6.490552
  H      -7.936355     -4.647527      7.278741
  H      -7.323113     -6.292856      5.534033
  H      -8.787067     -5.449706      5.025784
  H      -7.616201     -6.611945      2.780432
  H      -9.838027     -5.959836      3.030302
  H      -9.441280     -4.235245      3.007650
  H      -9.548736     -6.138792      0.596416
  H     -10.391130     -4.586278      0.775571
  H      -8.242247     -3.365673      0.718634
  H      -8.064546     -4.549671     -0.588758
  H      -6.206153     -4.449202      1.438873
  H      -6.712352     -6.002193      0.775812
  H      -6.250199     -2.821073      4.188759
  H      -7.240686     -3.029117      2.748346
  H      -2.602630    -11.376587      8.584209
  H      -1.116644    -11.117905      9.521473
  H      -1.091926    -10.951105      7.753646
  H      -2.620363     -9.113619      9.707419
  H      -1.115586     -8.687613      8.886983
  H      -2.227483     -8.950517      6.661882
  H      -3.746703     -9.388497      7.456173
  H      -4.141720     -7.562509      9.515986
  H      -5.258982     -7.449758      8.137542
  H      -3.719417     -5.236699      9.564186
  H      -5.404923     -5.272377      9.062124
  H      -4.720826     -5.166953      6.680255
  H      -4.198715     -3.733805      7.566346
  H      -1.965021     -3.057291      6.740576
  H      -1.485662     -4.289808      9.501290
  H      -2.619992     -2.980871      9.119314
  H      -0.837029     -1.431242      8.667013
  H      -0.057639     -2.402246      9.917186
  H       1.497773     -3.216342      8.294420
  H       0.755154     -2.124389      7.125603
  H       0.184775     -5.066952      7.600097
  H       0.144237     -4.177518      6.068449
  H      -1.821460     -6.196145      8.662300
  H      -1.274700     -6.867418      7.146937
  N      -4.309742     -2.861554      5.186854
  H      -4.609843     -2.055267      5.739548
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.168741179310
  N      -3.148892     -3.558041      2.600313
  C      -3.185379     -4.481878      1.452494
  C      -2.545196     -5.793815      1.847583
  N      -3.188348     -6.284173      3.080154
  C      -4.430259     -7.046888      2.841438
  C      -5.380808     -6.716230      3.978251
  N      -5.595674     -5.250811      3.999212
  Mo     -3.890595     -4.279840      4.287112
  N      -2.611331     -5.203389      5.477142
  C      -1.548612     -5.951046      4.792677
  C      -2.236322     -7.004076      3.948167
  H      -0.848454     -6.417061      5.491308
  H      -0.947198     -5.283592      4.156288
  H      -2.797044     -7.675539      4.612261
  H      -1.532436     -7.603689      3.348548
  H      -6.325313     -7.256900      3.852184
  H      -4.950937     -7.057078      4.936905
  H      -4.867264     -6.712931      1.892576
  H      -4.221067     -8.126837      2.770810
  H      -2.669872     -4.064786      0.585866
  H      -4.224085     -4.649105      1.124404
  H      -1.481261     -5.622303      2.063098
  H      -2.615561     -6.541054      1.039605
  C      -1.031142     -0.755224     -3.207434
  C      -1.638696     -0.639388     -1.811094
  C      -2.403953     -1.915208     -1.426286
  N      -3.052369     -1.942583     -0.116025
  C      -4.183361     -1.033475      0.018703
  C      -4.911760     -1.315352      1.326595
  C      -3.945846     -1.168039      2.497771
  C      -2.734554     -2.114890      2.384500
  C      -1.679514     -1.780532      3.480607
  C      -1.262964     -0.291251      3.604840
  C       0.219624     -0.328984      3.998196
  C       0.758637     -1.511628      3.187739
  C      -0.341324     -2.570313      3.349075
  C      -2.109919     -1.867317      0.990845
  C     -10.399168      0.416484      4.038914
  C     -10.032389     -0.946730      4.622225
  C      -8.682405     -1.436788      4.105015
  N      -8.351320     -2.796293      4.519642
  C      -8.222311     -2.927964      5.972978
  C      -7.586637     -4.276955      6.346728
  C      -7.771252     -5.294806      5.224626
  C      -7.042497     -4.833303      3.936809
  C      -7.696110     -5.471819      2.668638
  C      -9.212594     -5.167645      2.509791
  C      -9.434894     -5.068330      0.996424
  C      -8.171998     -4.353338      0.507940
  C      -7.051261     -5.011991      1.327451
  C      -7.158031     -3.290091      3.838956
  C      -1.498052    -10.752649      8.616043
  C      -1.898042     -9.285416      8.756123
  C      -2.712664     -8.805174      7.545328
  N      -3.173661     -7.419594      7.557167
  C      -4.238679     -7.151210      8.531591
  C      -4.371984     -5.639401      8.750076
  C      -4.048059     -4.886638      7.462696
  C      -2.583156     -5.095635      6.976262
  C      -1.696955     -3.895699      7.397183
  C      -1.756648     -3.461793      8.872638
  C      -0.633119     -2.416228      8.987123
  C       0.421449     -2.816264      7.917734
  C      -0.179527     -4.026120      7.173298
  C      -2.113792     -6.425240      7.617957
  H      -0.481711      0.154455     -3.485584
  H      -1.811295     -0.920108     -3.966248
  H      -0.328655     -1.600997     -3.265227
  H      -2.319266      0.226132     -1.771626
  H      -0.841533     -0.447501     -1.074866
  H      -3.183902     -2.105676     -2.182957
  H      -1.706570     -2.772355     -1.470623
  H      -3.872037      0.035653      0.007484
  H      -4.846811     -1.187583     -0.845893
  H      -5.754747     -0.619151      1.444103
  H      -5.330489     -2.334911      1.299662
  H      -3.563104     -0.135015      2.510563
  H      -4.455699     -1.329041      3.456568
  H      -2.154457     -2.065205      4.429683
  H      -1.363434      0.232077      2.641614
  H      -1.886697      0.251266      4.328318
  H       0.740084      0.617230      3.797016
  H       0.322150     -0.540879      5.075764
  H       0.857247     -1.219240      2.129263
  H       1.743698     -1.862638      3.525017
  H      -0.165269     -3.137879      4.273582
  H      -0.358269     -3.305155      2.532281
  H      -1.295715     -2.582979      0.797640
  H      -1.627250     -0.871979      1.051973
  H      -9.645369      1.175970      4.296990
  H     -10.467733      0.374184      2.941198
  H     -11.367600      0.766062      4.421400
  H     -10.016759     -0.880863      5.721154
  H     -10.799860     -1.693469      4.360888
  H      -7.887375     -0.717183      4.419299
  H      -8.701432     -1.422747      3.002284
  H      -9.222938     -2.842275      6.419340
  H      -7.610897     -2.093838      6.390816
  H      -6.513029     -4.141295      6.531995
  H      -8.022059     -4.650178      7.284189
  H      -7.401412     -6.283938      5.530429
  H      -8.841063     -5.410907      5.005396
  H      -7.600857     -6.564246      2.747962
  H      -9.835680     -5.940423      2.979835
  H      -9.459792     -4.212468      2.993499
  H      -9.489632     -6.074387      0.548038
  H     -10.363809     -4.541358      0.737715
  H      -8.238588     -3.279322      0.751583
  H      -8.011457     -4.432684     -0.576196
  H      -6.202148     -4.335044      1.495753
  H      -6.655292     -5.882767      0.783670
  H      -6.249321     -2.810798      4.245451
  H      -7.217719     -2.988754      2.783953
  H      -2.385200    -11.399866      8.541435
  H      -0.907392    -11.094248      9.476902
  H      -0.892879    -10.914827      7.710496
  H      -2.481350     -9.146824      9.680261
  H      -0.994949     -8.661405      8.858930
  H      -2.103481     -8.950678      6.634422
  H      -3.603137     -9.447228      7.430744
  H      -4.053198     -7.648313      9.504156
  H      -5.179763     -7.567608      8.132683
  H      -3.708918     -5.308706      9.562567
  H      -5.395606     -5.400343      9.071800
  H      -4.724297     -5.267268      6.682457
  H      -4.259811     -3.815108      7.571252
  H      -2.061650     -3.041306      6.796091
  H      -1.539709     -4.323412      9.524306
  H      -2.736408     -3.063517      9.169616
  H      -1.031999     -1.414003      8.772099
  H      -0.210592     -2.378382      9.999573
  H       1.393672     -3.061685      8.364965
  H       0.596263     -1.985443      7.218812
  H       0.179548     -4.963038      7.628456
  H       0.108614     -4.045498      6.114709
  H      -1.788746     -6.199655      8.653141
  H      -1.225688     -6.840297      7.131076
  N      -4.302455     -2.849906      5.185501
  H      -4.574137     -2.028876      5.728007
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.176766154581
  N      -3.116983     -3.542133      2.610901
  C      -3.142266     -4.458033      1.456389
  C      -2.506291     -5.773194      1.849577
  N      -3.162559     -6.270909      3.073198
  C      -4.402001     -7.032934      2.818383
  C      -5.362634     -6.708358      3.948787
  N      -5.580014     -5.243614      3.970448
  Mo     -3.879206     -4.273184      4.283537
  N      -2.613644     -5.202720      5.481837
  C      -1.541998     -5.945000      4.806530
  C      -2.219368     -6.994785      3.948767
  H      -0.848998     -6.413016      5.512690
  H      -0.934176     -5.272016      4.180742
  H      -2.787030     -7.670370      4.602741
  H      -1.507336     -7.591048      3.353749
  H      -6.306178     -7.250225      3.813308
  H      -4.939824     -7.050181      4.910476
  H      -4.830854     -6.693455      1.867347
  H      -4.191728     -8.112979      2.743554
  H      -2.617982     -4.032631      0.597124
  H      -4.178363     -4.623084      1.117201
  H      -1.444776     -5.603108      2.076829
  H      -2.568710     -6.515920      1.035946
  C      -1.061876     -0.751560     -3.209326
  C      -1.664646     -0.632731     -1.811059
  C      -2.409351     -1.916263     -1.411841
  N      -3.050274     -1.942238     -0.098061
  C      -4.191232     -1.045556      0.036002
  C      -4.909166     -1.326505      1.349990
  C      -3.939383     -1.160943      2.514839
  C      -2.718364     -2.094914      2.400067
  C      -1.661401     -1.754826      3.493189
  C      -1.248298     -0.263953      3.615777
  C       0.236091     -0.296940      4.003125
  C       0.774829     -1.478767      3.191238
  C      -0.321483     -2.540632      3.358831
  C      -2.103071     -1.845765      1.002947
  C     -10.438889      0.378779      4.042381
  C     -10.050761     -0.975463      4.633023
  C      -8.699112     -1.453025      4.108320
  N      -8.349519     -2.806989      4.524458
  C      -8.196271     -2.931186      5.975709
  C      -7.541205     -4.272832      6.343422
  C      -7.735598     -5.296306      5.228401
  C      -7.030615     -4.833957      3.927690
  C      -7.700269     -5.488000      2.675334
  C      -9.212904     -5.163292      2.518646
  C      -9.443334     -5.091411      1.004923
  C      -8.171616     -4.408417      0.494528
  C      -7.056407     -5.070738      1.319884
  C      -7.163296     -3.292016      3.826113
  C      -1.588390    -10.761256      8.623224
  C      -1.972237     -9.289661      8.763750
  C      -2.769297     -8.796042      7.546589
  N      -3.212498     -7.404586      7.557386
  C      -4.280870     -7.124349      8.525031
  C      -4.395659     -5.611751      8.747666
  C      -4.053260     -4.857245      7.465581
  C      -2.590441     -5.088926      6.980175
  C      -1.682081     -3.902852      7.388851
  C      -1.714011     -3.461280      8.863433
  C      -0.568791     -2.437070      8.958632
  C       0.462218     -2.860020      7.874977
  C      -0.171524     -4.061536      7.143686
  C      -2.140454     -6.423283      7.625863
  H      -0.527080      0.163813     -3.497834
  H      -1.843041     -0.934350     -3.963066
  H      -0.347283     -1.587428     -3.263282
  H      -2.357576      0.223135     -1.775675
  H      -0.866926     -0.422871     -1.080347
  H      -3.190736     -2.124298     -2.162575
  H      -1.700054     -2.763622     -1.452610
  H      -3.892400      0.027312      0.015345
  H      -4.857784     -1.213801     -0.823869
  H      -5.760816     -0.639798      1.468025
  H      -5.314295     -2.350891      1.332190
  H      -3.568759     -0.123141      2.519449
  H      -4.442453     -1.322002      3.476731
  H      -2.132414     -2.040483      4.443613
  H      -1.353954      0.258874      2.652783
  H      -1.870740      0.277023      4.341669
  H       0.753148      0.650894      3.798923
  H       0.343674     -0.507814      5.080668
  H       0.867385     -1.187150      2.131876
  H       1.762671     -1.826605      3.524265
  H      -0.140186     -3.105468      4.284062
  H      -0.339252     -3.277320      2.543732
  H      -1.279749     -2.551004      0.809664
  H      -1.634905     -0.842678      1.055814
  H      -9.692287      1.149302      4.288410
  H     -10.515975      0.327201      2.945596
  H     -11.408498      0.719609      4.430285
  H     -10.027089     -0.900921      5.731263
  H     -10.811228     -1.733453      4.383618
  H      -7.909692     -0.723748      4.414920
  H      -8.723780     -1.442489      3.005396
  H      -9.190849     -2.853498      6.437551
  H      -7.586283     -2.089405      6.380787
  H      -6.465863     -4.127141      6.509747
  H      -7.957258     -4.646623      7.289645
  H      -7.353383     -6.281506      5.532044
  H      -8.808228     -5.421334      5.026757
  H      -7.623039     -6.579704      2.778000
  H      -9.845495     -5.916292      3.008170
  H      -9.441675     -4.193995      2.983974
  H      -9.517680     -6.105489      0.577761
  H     -10.365043     -4.553980      0.740724
  H      -8.219075     -3.329143      0.717544
  H      -8.019710     -4.511449     -0.588985
  H      -6.192536     -4.407481      1.466537
  H      -6.682291     -5.961219      0.792614
  H      -6.253004     -2.801569      4.213714
  H      -7.245175     -2.995886      2.771597
  H      -2.482475    -11.397582      8.537651
  H      -1.010556    -11.112514      9.489121
  H      -0.975996    -10.928031      7.723364
  H      -2.562919     -9.146831      9.682539
  H      -1.062901     -8.676834      8.877474
  H      -2.153521     -8.946856      6.641092
  H      -3.666887     -9.426392      7.421829
  H      -4.108486     -7.626493      9.497931
  H      -5.224913     -7.526944      8.118472
  H      -3.734246     -5.293297      9.566164
  H      -5.418575     -5.360905      9.063644
  H      -4.734252     -5.219860      6.681256
  H      -4.245272     -3.782971      7.581042
  H      -2.039554     -3.044880      6.788541
  H      -1.504857     -4.323776      9.516505
  H      -2.681626     -3.042419      9.171561
  H      -0.951332     -1.427739      8.746823
  H      -0.130664     -2.405005      9.964994
  H       1.436794     -3.121353      8.308500
  H       0.641393     -2.034548      7.170399
  H       0.176723     -5.003842      7.596565
  H       0.099762     -4.090041      6.080462
  H      -1.819596     -6.201189      8.663533
  H      -1.253630     -6.848216      7.144379
  N      -4.297963     -2.848586      5.186464
  H      -4.571779     -2.027325      5.731406
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.176645039209
  N      -3.129847     -3.528367      2.618405
  C      -3.145763     -4.440025      1.460183
  C      -2.496606     -5.750233      1.849220
  N      -3.146444     -6.257691      3.073121
  C      -4.378231     -7.032866      2.818544
  C      -5.342622     -6.719295      3.949422
  N      -5.574819     -5.256723      3.970458
  Mo     -3.884934     -4.270722      4.288460
  N      -2.609895     -5.190567      5.482981
  C      -1.528268     -5.915682      4.806301
  C      -2.192699     -6.972343      3.945901
  H      -0.828632     -6.375348      5.512793
  H      -0.929629     -5.231215      4.182568
  H      -2.750465     -7.658025      4.597867
  H      -1.472567     -7.557261      3.347708
  H      -6.280784     -7.271135      3.814201
  H      -4.915812     -7.056053      4.911441
  H      -4.811036     -6.697023      1.867755
  H      -4.156383     -8.111067      2.742701
  H      -2.626409     -4.003836      0.601788
  H      -4.180773     -4.615001      1.120699
  H      -1.436801     -5.570078      2.075705
  H      -2.552772     -6.492004      1.033519
  C      -1.091603     -0.750889     -3.204477
  C      -1.686025     -0.625966     -1.803042
  C      -2.437698     -1.903610     -1.398176
  N      -3.068654     -1.924679     -0.079670
  C      -4.199387     -1.016657      0.063831
  C      -4.909846     -1.292398      1.383011
  C      -3.930233     -1.137466      2.540518
  C      -2.719962     -2.083892      2.415427
  C      -1.652586     -1.766178      3.505244
  C      -1.212968     -0.283165      3.637291
  C       0.273449     -0.344260      4.014150
  C       0.786080     -1.529798      3.190686
  C      -0.327666     -2.573707      3.358383
  C      -2.112192     -1.837649      1.014297
  C     -10.472522      0.331332      4.025176
  C     -10.090207     -1.028508      4.607004
  C      -8.721945     -1.489303      4.111079
  N      -8.372967     -2.846043      4.516704
  C      -8.250178     -2.987496      5.968362
  C      -7.582732     -4.324211      6.331651
  C      -7.746827     -5.339184      5.204146
  C      -7.029402     -4.856275      3.917584
  C      -7.689030     -5.490975      2.649945
  C      -9.204248     -5.176018      2.497911
  C      -9.434620     -5.076957      0.985687
  C      -8.168689     -4.372574      0.490310
  C      -7.047438     -5.040076      1.304288
  C      -7.168583     -3.313670      3.838267
  C      -1.653291    -10.750580      8.635747
  C      -2.012083     -9.272404      8.774509
  C      -2.810866     -8.769543      7.562249
  N      -3.230978     -7.370791      7.571612
  C      -4.287566     -7.069844      8.546267
  C      -4.377532     -5.554790      8.763832
  C      -4.030104     -4.808364      7.477944
  C      -2.575722     -5.067831      6.980100
  C      -1.638987     -3.898205      7.366215
  C      -1.676432     -3.405377      8.824858
  C      -0.496026     -2.419874      8.904293
  C       0.532753     -2.913037      7.848429
  C      -0.132410     -4.116934      7.149399
  C      -2.142321     -6.406630      7.628650
  H      -0.551828      0.160415     -3.497174
  H      -1.878095     -0.929163     -3.953827
  H      -0.383235     -1.591896     -3.261117
  H      -2.372575      0.234936     -1.765093
  H      -0.882928     -0.420769     -1.076919
  H      -3.226618     -2.105696     -2.142839
  H      -1.735532     -2.756504     -1.443821
  H      -3.889621      0.053382      0.042061
  H      -4.874591     -1.177155     -0.791035
  H      -5.755336     -0.598724      1.508622
  H      -5.323211     -2.313100      1.367179
  H      -3.549238     -0.103044      2.542944
  H      -4.427924     -1.293992      3.505465
  H      -2.123065     -2.051348      4.455743
  H      -1.315797      0.249492      2.679354
  H      -1.821172      0.262448      4.371884
  H       0.805486      0.596157      3.812488
  H       0.384834     -0.564334      5.089728
  H       0.876161     -1.232537      2.132569
  H       1.770091     -1.897140      3.514563
  H      -0.150994     -3.147361      4.279106
  H      -0.363282     -3.304746      2.538805
  H      -1.296764     -2.550109      0.813820
  H      -1.634835     -0.838550      1.064818
  H      -9.737742      1.103225      4.300795
  H     -10.521259      0.294486      2.926157
  H     -11.454167      0.660458      4.392880
  H     -10.095722     -0.969236      5.706496
  H     -10.838499     -1.788022      4.327113
  H      -7.945995     -0.758872      4.448404
  H      -8.716985     -1.463402      3.008045
  H      -9.256063     -2.930496      6.409037
  H      -7.661749     -2.142426      6.398380
  H      -6.512393     -4.165858      6.514856
  H      -8.007179     -4.713007      7.268306
  H      -7.356271     -6.322356      5.503883
  H      -8.815206     -5.476378      4.985820
  H      -7.603498     -6.583465      2.729640
  H      -9.831180     -5.943187      2.972871
  H      -9.441254     -4.217301      2.981626
  H      -9.499115     -6.083277      0.538888
  H     -10.361226     -4.542821      0.730927
  H      -8.227154     -3.298582      0.734386
  H      -8.014598     -4.452822     -0.594949
  H      -6.190931     -4.370586      1.465725
  H      -6.663383     -5.915814      0.759789
  H      -6.269316     -2.824918      4.252973
  H      -7.228856     -3.001414      2.787084
  H      -2.558312    -11.372544      8.559163
  H      -1.074442    -11.108597      9.498402
  H      -1.050730    -10.930138      7.731705
  H      -2.592911     -9.117168      9.697519
  H      -1.092089     -8.674118      8.879053
  H      -2.205067     -8.933096      6.652355
  H      -3.719796     -9.385497      7.446827
  H      -4.114857     -7.570066      9.520552
  H      -5.240888     -7.460445      8.149383
  H      -3.707082     -5.244513      9.578049
  H      -5.395030     -5.287353      9.084688
  H      -4.723451     -5.158179      6.699247
  H      -4.200192     -3.730546      7.594350
  H      -1.958055     -3.050462      6.730548
  H      -1.508604     -4.251472      9.510550
  H      -2.632452     -2.941269      9.102995
  H      -0.838964     -1.404493      8.656457
  H      -0.069689     -2.372338      9.915426
  H       1.493394     -3.191415      8.302562
  H       0.747188     -2.117856      7.118784
  H       0.176391     -5.054847      7.639143
  H       0.151793     -4.192202      6.091674
  H      -1.810620     -6.185545      8.663281
  H      -1.265239     -6.847021      7.142417
  N      -4.315599     -2.853485      5.195847
  H      -4.596078     -2.036420      5.743526
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.176824964704
  N      -3.121321     -3.536946      2.611001
  C      -3.142211     -4.451765      1.455299
  C      -2.498451     -5.763616      1.847316
  N      -3.153197     -6.265464      3.070585
  C      -4.389115     -7.032781      2.813520
  C      -5.352218     -6.714751      3.943714
  N      -5.576209     -5.251131      3.966609
  Mo     -3.881224     -4.272891      4.282021
  N      -2.612674     -5.197815      5.480522
  C      -1.536340     -5.934158      4.806275
  C      -2.207061     -6.986333      3.945970
  H      -0.842338     -6.399205      5.513926
  H      -0.930349     -5.257079      4.182755
  H      -2.771607     -7.666709      4.597633
  H      -1.490810     -7.577297      3.350166
  H      -6.293307     -7.260579      3.806527
  H      -4.928634     -7.055513      4.905579
  H      -4.818822     -6.693066      1.862806
  H      -4.173698     -8.111816      2.736555
  H      -2.622987     -4.020661      0.595351
  H      -4.178069     -4.623318      1.117768
  H      -1.438197     -5.587557      2.075382
  H      -2.556555     -6.506492      1.033320
  C      -1.064506     -0.745649     -3.204826
  C      -1.668956     -0.625315     -1.807360
  C      -2.413564     -1.908711     -1.407655
  N      -3.052932     -1.935000     -0.093156
  C      -4.191906     -1.036147      0.043159
  C      -4.908143     -1.315854      1.358379
  C      -3.936243     -1.152893      2.521584
  C      -2.718486     -2.090609      2.404294
  C      -1.659882     -1.758443      3.498533
  C      -1.238865     -0.269819      3.625727
  C       0.247216     -0.310751      4.006456
  C       0.776534     -1.493828      3.190162
  C      -0.324230     -2.550451      3.361655
  C      -2.104062     -1.840817      1.006732
  C     -10.449159      0.358403      4.045599
  C     -10.060073     -0.997023      4.633038
  C      -8.705546     -1.469555      4.111205
  N      -8.353701     -2.823586      4.524202
  C      -8.207134     -2.952349      5.975296
  C      -7.546352     -4.291834      6.340468
  C      -7.734009     -5.313489      5.222676
  C      -7.028441     -4.845210      3.924141
  C      -7.697641     -5.493171      2.668683
  C      -9.211553     -5.172720      2.517139
  C      -9.445800     -5.095721      1.004268
  C      -8.178218     -4.404469      0.494445
  C      -7.057829     -5.064775      1.314801
  C      -7.163350     -3.303024      3.829363
  C      -1.625382    -10.757052      8.627470
  C      -1.996853     -9.282160      8.767049
  C      -2.794440     -8.784025      7.552068
  N      -3.226013     -7.388771      7.561775
  C      -4.289383     -7.097701      8.531928
  C      -4.392838     -5.583684      8.750040
  C      -4.046435     -4.835151      7.465678
  C      -2.586399     -5.079459      6.977792
  C      -1.665845     -3.900558      7.378331
  C      -1.701445     -3.438730      8.846740
  C      -0.540599     -2.431342      8.937589
  C       0.489058     -2.880727      7.863235
  C      -0.156404     -4.084175      7.145758
  C      -2.145530     -6.416223      7.625333
  H      -0.530018      0.169736     -3.494052
  H      -1.844675     -0.930055     -3.959230
  H      -0.349271     -1.581099     -3.256788
  H      -2.362240      0.230327     -1.773845
  H      -0.872184     -0.414214     -1.075962
  H      -3.195991     -2.116415     -2.157477
  H      -1.704649     -2.756264     -1.449155
  H      -3.890829      0.036175      0.022208
  H      -4.860562     -1.202766     -0.815489
  H      -5.758331     -0.627385      1.477914
  H      -5.315230     -2.339445      1.341439
  H      -3.562712     -0.116004      2.525708
  H      -4.438336     -1.312707      3.483983
  H      -2.132277     -2.045178      4.447721
  H      -1.346049      0.257229      2.665206
  H      -1.855759      0.271266      4.356315
  H       0.767967      0.635011      3.801582
  H       0.358729     -0.524240      5.083203
  H       0.864662     -1.201115      2.130691
  H       1.764365     -1.846978      3.517720
  H      -0.142957     -3.114723      4.287343
  H      -0.347664     -3.287964      2.547504
  H      -1.282197     -2.547231      0.811667
  H      -1.634412     -0.838363      1.059937
  H      -9.704783      1.129569      4.296356
  H     -10.522912      0.310230      2.948435
  H     -11.420601      0.696062      4.431841
  H     -10.040365     -0.926180      5.731659
  H     -10.818002     -1.755782      4.378228
  H      -7.919016     -0.739003      4.422410
  H      -8.726596     -1.456135      3.008204
  H      -9.204600     -2.881774      6.432429
  H      -7.603558     -2.109029      6.386895
  H      -6.472121     -4.141308      6.508722
  H      -7.961877     -4.669956      7.285293
  H      -7.348036     -6.297724      5.524593
  H      -8.805856     -5.442803      5.018747
  H      -7.617209     -6.585183      2.763530
  H      -9.840750     -5.929219      3.005756
  H      -9.442064     -4.205718      2.986749
  H      -9.516226     -6.108418      0.573142
  H     -10.370554     -4.561410      0.744056
  H      -8.231080     -3.326619      0.722841
  H      -8.027770     -4.501551     -0.589854
  H      -6.198087     -4.396653      1.464056
  H      -6.678902     -5.949960      0.782125
  H      -6.255243     -2.813006      4.222803
  H      -7.241155     -3.002396      2.775784
  H      -2.524898    -11.386248      8.545857
  H      -1.047511    -11.111716      9.492017
  H      -1.017376    -10.930167      7.725834
  H      -2.582963     -9.133194      9.687757
  H      -1.082232     -8.676490      8.876495
  H      -2.183381     -8.941353      6.644541
  H      -3.697692     -9.407213      7.431865
  H      -4.117193     -7.597319      9.506332
  H      -5.237563     -7.495472      8.130160
  H      -3.728028     -5.267856      9.566818
  H      -5.413615     -5.324649      9.066685
  H      -4.731007     -5.194047      6.683024
  H      -4.229533     -3.759085      7.579119
  H      -2.006754     -3.046102      6.763430
  H      -1.511068     -4.295470      9.512980
  H      -2.664459     -3.000327      9.141879
  H      -0.906061     -1.418134      8.714523
  H      -0.106842     -2.396766      9.945854
  H       1.459429     -3.147159      8.303227
  H       0.679614     -2.066768      7.148037
  H       0.175493     -5.024483      7.614981
  H       0.121588     -4.132534      6.084909
  H      -1.820003     -6.194455      8.661647
  H      -1.263301     -6.848959      7.141921
  N      -4.303571     -2.851238      5.187258
  H      -4.575976     -2.030440      5.731904
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.176829916478
  N      -3.120242     -3.539803      2.612496
  C      -3.141612     -4.454577      1.456523
  C      -2.499051     -5.767103      1.848082
  N      -3.154864     -6.268346      3.071091
  C      -4.391828     -7.034136      2.813493
  C      -5.355087     -6.715345      3.943490
  N      -5.577037     -5.251399      3.966803
  Mo     -3.881037     -4.275719      4.283042
  N      -2.614364     -5.203590      5.481779
  C      -1.538145     -5.939635      4.807021
  C      -2.209519     -6.990696      3.946012
  H      -0.844329     -6.405547      5.514131
  H      -0.931907     -5.262208      4.184001
  H      -2.774772     -7.671195      4.596910
  H      -1.493633     -7.581741      3.349777
  H      -6.296923     -7.259785      3.805622
  H      -4.932417     -7.056931      4.905483
  H      -4.820907     -6.693410      1.862881
  H      -4.177607     -8.113417      2.736019
  H      -2.623194     -4.022901      0.596412
  H      -4.177630     -4.625638      1.119268
  H      -1.438718     -5.592145      2.076596
  H      -2.557844     -6.509961      1.034077
  C      -1.072175     -0.739044     -3.203154
  C      -1.676655     -0.620490     -1.805530
  C      -2.418629     -1.905558     -1.406368
  N      -3.056224     -1.934627     -0.091030
  C      -4.195918     -1.037177      0.048352
  C      -4.909769     -1.319435      1.364319
  C      -3.936366     -1.156619      2.526209
  C      -2.718173     -2.093341      2.406040
  C      -1.658410     -1.761514      3.499152
  C      -1.238212     -0.272544      3.626814
  C       0.249399     -0.312144      4.001778
  C       0.776601     -1.494575      3.183183
  C      -0.322436     -2.552205      3.359300
  C      -2.105866     -1.841680      1.007785
  C     -10.444885      0.363546      4.030167
  C     -10.059025     -0.991600      4.620429
  C      -8.703026     -1.465722      4.103854
  N      -8.353664     -2.819762      4.518722
  C      -8.212854     -2.948342      5.970256
  C      -7.552107     -4.287181      6.337694
  C      -7.736863     -5.309955      5.220414
  C      -7.028732     -4.842605      3.922922
  C      -7.698903     -5.487895      2.666701
  C      -9.211533     -5.162153      2.514178
  C      -9.444746     -5.085478      1.001175
  C      -8.174831     -4.398112      0.491957
  C      -7.056771     -5.061235      1.313353
  C      -7.160978     -3.300094      3.828768
  C      -1.610201    -10.757646      8.638214
  C      -1.985651     -9.283551      8.775628
  C      -2.785374     -8.789584      7.560371
  N      -3.220727     -7.395529      7.568116
  C      -4.283149     -7.105753      8.539516
  C      -4.390535     -5.591528      8.754500
  C      -4.047730     -4.844612      7.468213
  C      -2.587423     -5.085136      6.979280
  C      -1.670458     -3.903396      7.379558
  C      -1.701252     -3.447959      8.850045
  C      -0.544193     -2.436027      8.940636
  C       0.481173     -2.873979      7.857491
  C      -0.161247     -4.078260      7.138845
  C      -2.142821     -6.420028      7.628966
  H      -0.539817      0.177634     -3.492243
  H      -1.852045     -0.925026     -3.957486
  H      -0.355062     -1.572864     -3.255449
  H      -2.371617      0.233764     -1.771552
  H      -0.880199     -0.408125     -1.074163
  H      -3.201675     -2.113737     -2.155434
  H      -1.708348     -2.751875     -1.449678
  H      -3.895995      0.035506      0.028389
  H      -4.865823     -1.203302     -0.809444
  H      -5.760769     -0.632280      1.485871
  H      -5.315273     -2.343610      1.347029
  H      -3.563811     -0.119357      2.530973
  H      -4.437060     -1.318093      3.489109
  H      -2.129410     -2.049856      4.448574
  H      -1.349548      0.255519      2.667331
  H      -1.852932      0.267055      4.360326
  H       0.768401      0.634193      3.795064
  H       0.365352     -0.525768      5.077986
  H       0.859588     -1.201711      2.123321
  H       1.766188     -1.846756      3.506464
  H      -0.137711     -3.114882      4.285299
  H      -0.347630     -3.290761      2.546128
  H      -1.284266     -2.547879      0.810699
  H      -1.636173     -0.839254      1.061491
  H      -9.700651      1.134288      4.282644
  H     -10.514899      0.314233      2.932812
  H     -11.417340      0.702503      4.412731
  H     -10.043140     -0.919579      5.719018
  H     -10.816704     -1.749972      4.363713
  H      -7.917074     -0.735562      4.417512
  H      -8.719904     -1.452906      3.000749
  H      -9.212184     -2.878705      6.423460
  H      -7.611586     -2.104604      6.384414
  H      -6.478359     -4.135608      6.507815
  H      -7.969062     -4.664773      7.282125
  H      -7.351032     -6.293749      5.523930
  H      -8.808249     -5.439996      5.014354
  H      -7.622554     -6.580249      2.761060
  H      -9.843782     -5.915816      3.003264
  H      -9.438698     -4.193908      2.982943
  H      -9.517791     -6.098272      0.570688
  H     -10.367751     -4.548616      0.739942
  H      -8.225043     -3.320120      0.720211
  H      -8.023883     -4.495814     -0.592216
  H      -6.195730     -4.395014      1.463331
  H      -6.679505     -5.947307      0.781015
  H      -6.253774     -2.811542      4.226200
  H      -7.234109     -2.998709      2.775064
  H      -2.508031    -11.389444      8.558067
  H      -1.030922    -11.109351      9.503041
  H      -1.002181    -10.930548      7.736544
  H      -2.571630     -9.134713      9.696452
  H      -1.072647     -8.675185      8.883540
  H      -2.174473     -8.946608      6.652681
  H      -3.686984     -9.415463      7.441739
  H      -4.107578     -7.602618      9.514785
  H      -5.230795     -7.507421      8.140423
  H      -3.725557     -5.272206      9.569814
  H      -5.411634     -5.334732      9.071965
  H      -4.731595     -5.207504      6.686828
  H      -4.234332     -3.768945      7.579546
  H      -2.018875     -3.048306      6.769744
  H      -1.504358     -4.306902      9.511518
  H      -2.664806     -3.015027      9.151447
  H      -0.915103     -1.422879      8.726562
  H      -0.104708     -2.406423      9.946594
  H       1.456349     -3.135733      8.289639
  H       0.661465     -2.055692      7.144578
  H       0.177840     -5.018376      7.603269
  H       0.111966     -4.121166      6.076528
  H      -1.817213     -6.195578      8.664791
  H      -1.259807     -6.851295      7.145957
  N      -4.299298     -2.853764      5.189493
  H      -4.566270     -2.030617      5.733627
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.176838137326
  N      -3.123482     -3.534545      2.610682
  C      -3.145898     -4.449462      1.454801
  C      -2.500057     -5.760536      1.845404
  N      -3.154866     -6.262297      3.068800
  C      -4.391321     -7.028889      2.810729
  C      -5.354561     -6.712274      3.941216
  N      -5.577267     -5.248622      3.966210
  Mo     -3.882750     -4.271075      4.281556
  N      -2.614771     -5.198716      5.479726
  C      -1.538491     -5.934840      4.804493
  C      -2.209141     -6.985207      3.942616
  H      -0.845252     -6.401247      5.511463
  H      -0.931587     -5.257356      4.182487
  H      -2.773821     -7.667093      4.592541
  H      -1.493079     -7.574758      3.345541
  H      -6.296261     -7.256451      3.802232
  H      -4.932115     -7.054854      4.902888
  H      -4.821061     -6.687140      1.860845
  H      -4.176090     -8.107710      2.731694
  H      -2.632146     -4.015630      0.593194
  H      -4.182436     -4.623057      1.120804
  H      -1.439925     -5.583691      2.073528
  H      -2.558335     -6.503696      1.031876
  C      -1.053106     -0.752603     -3.203425
  C      -1.663246     -0.627789     -1.808815
  C      -2.407607     -1.910776     -1.407592
  N      -3.048439     -1.935368     -0.093616
  C      -4.186195     -1.034721      0.041187
  C      -4.903687     -1.311368      1.356388
  C      -3.932356     -1.149054      2.520295
  C      -2.716595     -2.089583      2.404168
  C      -1.657455     -1.759695      3.498603
  C      -1.231362     -0.271964      3.622747
  C       0.257213     -0.315673      3.993660
  C       0.777860     -1.502971      3.177956
  C      -0.324431     -2.555699      3.361822
  C      -2.100358     -1.841934      1.007100
  C     -10.460332      0.354463      4.040802
  C     -10.068208     -0.998752      4.631381
  C      -8.712459     -1.468983      4.110683
  N      -8.357375     -2.821679      4.525208
  C      -8.214371     -2.950736      5.976514
  C      -7.548827     -4.287628      6.342059
  C      -7.733435     -5.310791      5.225103
  C      -7.029482     -4.841312      3.926070
  C      -7.700360     -5.487704      2.671076
  C      -9.214277     -5.167354      2.521518
  C      -9.450562     -5.092660      1.008945
  C      -8.184442     -4.400044      0.497192
  C      -7.062147     -5.058026      1.316771
  C      -7.165201     -3.298856      3.832557
  C      -1.611163    -10.757091      8.626500
  C      -1.987144     -9.283451      8.767002
  C      -2.786038     -8.787006      7.552240
  N      -3.221511     -7.392960      7.562664
  C      -4.283345     -7.104834      8.535060
  C      -4.391537     -5.590714      8.751074
  C      -4.048580     -4.842653      7.465678
  C      -2.587917     -5.081742      6.977241
  C      -1.671707     -3.900390      7.381060
  C      -1.708489     -3.446841      8.851875
  C      -0.550218     -2.436797      8.950178
  C       0.477150     -2.870341      7.867159
  C      -0.161404     -4.075055      7.146379
  C      -2.143753     -6.417702      7.625536
  H      -0.519442      0.162669     -3.494391
  H      -1.829902     -0.941774     -3.960113
  H      -0.335962     -1.586770     -3.249080
  H      -2.357781      0.227023     -1.781300
  H      -0.869643     -0.412844     -1.075085
  H      -3.189047     -2.120370     -2.157901
  H      -1.698173     -2.757991     -1.446522
  H      -3.883454      0.037031      0.019002
  H      -4.854765     -1.201283     -0.817506
  H      -5.752380     -0.620877      1.474066
  H      -5.312889     -2.334241      1.340982
  H      -3.556887     -0.112970      2.524224
  H      -4.435822     -1.307507      3.482274
  H      -2.131265     -2.044308      4.447644
  H      -1.343459      0.254503      2.662532
  H      -1.842288      0.271222      4.356734
  H       0.778836      0.628010      3.781958
  H       0.375616     -0.525833      5.070222
  H       0.857807     -1.214572      2.116665
  H       1.767204     -1.857436      3.499250
  H      -0.140246     -3.112969      4.291248
  H      -0.353240     -3.299053      2.553102
  H      -1.279822     -2.550363      0.813435
  H      -1.628855     -0.840407      1.060053
  H      -9.717544      1.127762      4.289680
  H     -10.534111      0.303543      2.943784
  H     -11.432395      0.690882      4.426456
  H     -10.048801     -0.925333      5.729791
  H     -10.824369     -1.759781      4.378087
  H      -7.927977     -0.735965      4.421266
  H      -8.733162     -1.457019      3.007651
  H      -9.213313     -2.884714      6.430976
  H      -7.615191     -2.105645      6.390763
  H      -6.475117     -4.132677      6.509414
  H      -7.962012     -4.666540      7.287567
  H      -7.344180     -6.293623      5.527440
  H      -8.804805     -5.443769      5.021392
  H      -7.620221     -6.580043      2.764344
  H      -9.843019     -5.922511      3.012732
  H      -9.443892     -4.199619      2.989922
  H      -9.520151     -6.106044      0.579294
  H     -10.376126     -4.559797      0.748918
  H      -8.238949     -3.322262      0.725752
  H      -8.034894     -4.497108     -0.587180
  H      -6.204439     -4.387294      1.465466
  H      -6.681281     -5.942106      0.783745
  H      -6.258253     -2.808240      4.227777
  H      -7.241558     -2.997574      2.779010
  H      -2.508730    -11.388925      8.543929
  H      -1.032749    -11.110657      9.491094
  H      -1.002143    -10.927736      7.725082
  H      -2.573961     -9.136946      9.687671
  H      -1.074409     -8.675049      8.877090
  H      -2.174518     -8.941964      6.644594
  H      -3.687470     -9.412690      7.431683
  H      -4.106513     -7.601915      9.509924
  H      -5.230862     -7.507200      8.136563
  H      -3.726957     -5.271716      9.566834
  H      -5.412782     -5.334638      9.068411
  H      -4.731335     -5.205399      6.683184
  H      -4.235943     -3.767180      7.577940
  H      -2.017811     -3.044850      6.770544
  H      -1.516281     -4.307169      9.512815
  H      -2.672844     -3.012978      9.149352
  H      -0.918892     -1.421832      8.741237
  H      -0.113024     -2.413799      9.957218
  H       1.453044     -3.129384      8.299155
  H       0.655069     -2.050641      7.155274
  H       0.176013     -5.014741      7.612844
  H       0.116657     -4.117971      6.085354
  H      -1.819159     -6.194322      8.661779
  H      -1.260341     -6.848277      7.142808
  N      -4.297104     -2.849315      5.189896
  H      -4.557346     -2.023651      5.733246
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.176840673886
  N      -3.122900     -3.538526      2.610370
  C      -3.142627     -4.454949      1.455345
  C      -2.494236     -5.764045      1.848192
  N      -3.151541     -6.265567      3.070475
  C      -4.387234     -7.032477      2.808920
  C      -5.353378     -6.717414      3.937275
  N      -5.576213     -5.253870      3.963183
  Mo     -3.883914     -4.274556      4.280473
  N      -2.617115     -5.200484      5.481665
  C      -1.539399     -5.937708      4.810084
  C      -2.207767     -6.988301      3.946700
  H      -0.848790     -6.403959      5.520094
  H      -0.929738     -5.260854      4.189848
  H      -2.773849     -7.670536      4.595063
  H      -1.490119     -7.577777      3.351207
  H      -6.294934     -7.261224      3.794922
  H      -4.933628     -7.060976      4.899808
  H      -4.815124     -6.689612      1.858517
  H      -4.171216     -8.111156      2.729009
  H      -2.631410     -4.019703      0.592901
  H      -4.179029     -4.631987      1.121974
  H      -1.435152     -5.584719      2.079057
  H      -2.549107     -6.508435      1.035448
  C      -1.058515     -0.741748     -3.201353
  C      -1.672339     -0.620134     -1.808038
  C      -2.411278     -1.906812     -1.408788
  N      -3.052403     -1.936044     -0.095032
  C      -4.193153     -1.039471      0.041172
  C      -4.909551     -1.320511      1.356006
  C      -3.938826     -1.155662      2.520029
  C      -2.720253     -2.092427      2.403129
  C      -1.662139     -1.760134      3.497875
  C      -1.241503     -0.270824      3.624290
  C       0.248657     -0.308779      3.989874
  C       0.771154     -1.493079      3.171018
  C      -0.326099     -2.550357      3.358661
  C      -2.104800     -1.841662      1.006152
  C     -10.448163      0.356491      4.063120
  C     -10.058570     -1.000396      4.647017
  C      -8.704645     -1.471380      4.122319
  N      -8.351944     -2.826482      4.530432
  C      -8.209268     -2.962950      5.981035
  C      -7.547164     -4.303252      6.339914
  C      -7.734462     -5.320341      5.217964
  C      -7.028074     -4.846377      3.921690
  C      -7.694704     -5.488522      2.662244
  C      -9.207541     -5.166715      2.505224
  C      -9.435882     -5.090818      0.991480
  C      -8.166612     -4.398380      0.487074
  C      -7.048811     -5.057579      1.311973
  C      -7.161592     -3.303205      3.834223
  C      -1.632565    -10.756103      8.634377
  C      -2.002971     -9.280970      8.774206
  C      -2.801076     -8.782372      7.559803
  N      -3.230942     -7.386530      7.569221
  C      -4.290320     -7.092724      8.542653
  C      -4.394084     -5.577639      8.754755
  C      -4.048610     -4.833271      7.467885
  C      -2.589254     -5.078951      6.978382
  C      -1.667017     -3.900320      7.375965
  C      -1.703395     -3.435524      8.843383
  C      -0.537225     -2.433776      8.937947
  C       0.486063     -2.877851      7.855253
  C      -0.157546     -4.086073      7.145402
  C      -2.149257     -6.415300      7.629015
  H      -0.529187      0.176389     -3.491306
  H      -1.832629     -0.935201     -3.959724
  H      -0.336788     -1.572049     -3.245326
  H      -2.371056      0.231306     -1.781940
  H      -0.881398     -0.401424     -1.072558
  H      -3.191542     -2.118898     -2.159658
  H      -1.698182     -2.750903     -1.448331
  H      -3.893953      0.033349      0.020524
  H      -4.861351     -1.206981     -0.817681
  H      -5.761111     -0.633616      1.474278
  H      -5.314470     -2.345094      1.339790
  H      -3.566742     -0.118295      2.524691
  H      -4.442025     -1.316485      3.481716
  H      -2.134669     -2.048807      4.446232
  H      -1.359282      0.257320      2.665654
  H      -1.852166      0.268172      4.361599
  H       0.765476      0.637374      3.777176
  H       0.371905     -0.519777      5.065836
  H       0.844859     -1.203520      2.109567
  H       1.763336     -1.843695      3.487781
  H      -0.137049     -3.105390      4.288476
  H      -0.353612     -3.294630      2.550770
  H      -1.282551     -2.547896      0.811780
  H      -1.635550     -0.839056      1.060275
  H      -9.702984      1.126724      4.314370
  H     -10.523709      0.310688      2.965997
  H     -11.418789      0.693655      4.451807
  H     -10.037494     -0.932019      5.745736
  H     -10.816997     -1.758351      4.391217
  H      -7.918204     -0.741258      4.434913
  H      -8.726832     -1.454715      3.019359
  H      -9.208117     -2.896591      6.435877
  H      -7.607557     -2.121783      6.399617
  H      -6.473040     -4.151864      6.507918
  H      -7.961130     -4.685711      7.283710
  H      -7.348116     -6.305797      5.515505
  H      -8.806222     -5.449165      5.013217
  H      -7.616680     -6.581265      2.753315
  H      -9.839606     -5.921437      2.992920
  H      -9.438815     -4.199165      2.973079
  H      -9.503761     -6.103875      0.560691
  H     -10.359716     -4.557134      0.726836
  H      -8.221955     -3.320893      0.716837
  H      -8.011292     -4.494155     -0.596616
  H      -6.191928     -4.386868      1.466022
  H      -6.665091     -5.941108      0.780092
  H      -6.253050     -2.815500      4.229576
  H      -7.239103     -2.998192      2.781820
  H      -2.532552    -11.384638      8.552800
  H      -1.054899    -11.111308      9.498839
  H      -1.024802    -10.929608      7.732655
  H      -2.588467     -9.131750      9.695270
  H      -1.087913     -8.675881      8.883171
  H      -2.191082     -8.940430      6.651697
  H      -3.705135     -9.404576      7.440689
  H      -4.113069     -7.587312      9.518814
  H      -5.239572     -7.493870      8.147057
  H      -3.728877     -5.258801      9.570023
  H      -5.414695     -5.317844      9.071283
  H      -4.732985     -5.194260      6.686062
  H      -4.231421     -3.756905      7.578807
  H      -2.006507     -3.047409      6.758104
  H      -1.519725     -4.292492      9.511015
  H      -2.665002     -2.991949      9.135353
  H      -0.897848     -1.416302      8.727361
  H      -0.098992     -2.412308      9.944630
  H       1.463045     -3.135284      8.285859
  H       0.663072     -2.063944      7.136255
  H       0.173620     -5.023041      7.621860
  H       0.122196     -4.140906      6.085348
  H      -1.822634     -6.191151      8.664439
  H      -1.267923     -6.849923      7.145782
  N      -4.296298     -2.851953      5.187959
  H      -4.550139     -2.022297      5.728338
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.176836930279
  N      -3.128885     -3.535794      2.609396
  C      -3.151928     -4.450259      1.452671
  C      -2.501491     -5.758678      1.842675
  N      -3.153822     -6.260331      3.067872
  C      -4.389926     -7.029057      2.811698
  C      -5.353194     -6.714555      3.943371
  N      -5.578148     -5.250933      3.969208
  Mo     -3.885159     -4.271331      4.281536
  N      -2.612128     -5.194402      5.480026
  C      -1.536089     -5.931143      4.804877
  C      -2.206725     -6.981742      3.942203
  H      -0.843297     -6.397364      5.512715
  H      -0.928430     -5.253763      4.182987
  H      -2.770855     -7.664201      4.592585
  H      -1.490487     -7.570871      3.344838
  H      -6.294215     -7.260442      3.804707
  H      -4.929426     -7.056803      4.904981
  H      -4.821443     -6.687936      1.862102
  H      -4.172991     -8.107487      2.732262
  H      -2.642443     -4.014109      0.589053
  H      -4.189362     -4.627046      1.121676
  H      -1.441036     -5.579313      2.069156
  H      -2.559529     -6.502594      1.029574
  C      -1.043084     -0.741180     -3.201788
  C      -1.654369     -0.618858     -1.806751
  C      -2.406810     -1.898862     -1.409648
  N      -3.047309     -1.925940     -0.094632
  C      -4.179683     -1.018532      0.044049
  C      -4.898404     -1.296909      1.359480
  C      -3.925380     -1.146334      2.524667
  C      -2.714109     -2.092888      2.404718
  C      -1.651499     -1.771816      3.499471
  C      -1.223924     -0.285947      3.633761
  C       0.265524     -0.333259      3.999331
  C       0.782730     -1.514761      3.172889
  C      -0.319095     -2.567247      3.353382
  C      -2.096613     -1.844806      1.006534
  C     -10.466370      0.349468      4.021439
  C     -10.074093     -1.002559      4.617820
  C      -8.717828     -1.473295      4.099289
  N      -8.362085     -2.825082      4.520093
  C      -8.220902     -2.948993      5.973234
  C      -7.552211     -4.283390      6.345397
  C      -7.734519     -5.312346      5.232020
  C      -7.031509     -4.845264      3.930140
  C      -7.706397     -5.493980      2.677115
  C      -9.222874     -5.178083      2.533597
  C      -9.467215     -5.103377      1.020890
  C      -8.203985     -4.406834      0.502754
  C      -7.075274     -5.061377      1.319024
  C      -7.167515     -3.302325      3.832093
  C      -1.612173    -10.756061      8.622683
  C      -1.985882     -9.282086      8.764590
  C      -2.785180     -8.783406      7.550811
  N      -3.219719     -7.389127      7.562709
  C      -4.280331     -7.101076      8.536126
  C      -4.390064     -5.586822      8.750046
  C      -4.046289     -4.839936      7.464060
  C      -2.585610     -5.078143      6.977354
  C      -1.670815     -3.897082      7.381535
  C      -1.705275     -3.445290      8.852497
  C      -0.548180     -2.435143      8.951640
  C       0.474078     -2.861538      7.862957
  C      -0.161594     -4.068691      7.146003
  C      -2.141753     -6.414407      7.625325
  H      -0.504199      0.172123     -3.489980
  H      -1.820439     -0.923287     -3.960608
  H      -0.329811     -1.578518     -3.248371
  H      -2.344502      0.239520     -1.778036
  H      -0.859799     -0.411509     -1.070834
  H      -3.190446     -2.099925     -2.161154
  H      -1.702074     -2.750045     -1.451437
  H      -3.869557      0.050865      0.025766
  H      -4.850441     -1.176051     -0.815781
  H      -5.742938     -0.602053      1.479728
  H      -5.314004     -2.316528      1.341009
  H      -3.544093     -0.112595      2.532774
  H      -4.430567     -1.306984      3.487009
  H      -2.122953     -2.063507      4.447768
  H      -1.339484      0.247771      2.677938
  H      -1.831527      0.251811      4.374457
  H       0.786485      0.611193      3.792499
  H       0.387363     -0.550936      5.074345
  H       0.858682     -1.219408      2.113028
  H       1.772754     -1.872063      3.487937
  H      -0.132908     -3.130003      4.279130
  H      -0.349645     -3.304861      2.539637
  H      -1.280631     -2.560055      0.810279
  H      -1.616096     -0.846817      1.061415
  H      -9.723212      1.124841      4.268006
  H     -10.540267      0.294944      2.923605
  H     -11.438716      0.686438      4.405669
  H     -10.054586     -0.925583      5.716980
  H     -10.830592     -1.765701      4.366730
  H      -7.933285     -0.737286      4.407293
  H      -8.738709     -1.465266      2.995115
  H      -9.220795     -2.884726      6.425834
  H      -7.623930     -2.100198      6.385821
  H      -6.478626     -4.124244      6.512836
  H      -7.964497     -4.659976      7.293086
  H      -7.342917     -6.293484      5.539173
  H      -8.805948     -5.449694      5.028092
  H      -7.623344     -6.586196      2.770382
  H      -9.848216     -5.935412      3.028275
  H      -9.452342     -4.211110      3.003214
  H      -9.537319     -6.116906      0.591604
  H     -10.395767     -4.572938      0.764526
  H      -8.259531     -3.328967      0.730749
  H      -8.059497     -4.503538     -0.583101
  H      -6.218023     -4.387332      1.464031
  H      -6.694147     -5.944045      0.784561
  H      -6.261649     -2.809228      4.228963
  H      -7.241310     -3.003497      2.776684
  H      -2.510470    -11.386404      8.540441
  H      -1.033517    -11.111279      9.486579
  H      -1.004525    -10.926770      7.720520
  H      -2.571314     -9.135669      9.686007
  H      -1.072434     -8.675190      8.874273
  H      -2.174653     -8.937658      6.642520
  H      -3.686876     -9.408195      7.430209
  H      -4.101910     -7.596807      9.511753
  H      -5.227378     -7.505044      8.139042
  H      -3.727126     -5.266501      9.566435
  H      -5.411460     -5.330900      9.065463
  H      -4.727439     -5.203773      6.681140
  H      -4.235260     -3.764581      7.574619
  H      -2.018738     -3.042166      6.772333
  H      -1.511442     -4.305621      9.512017
  H      -2.668967     -3.013220      9.151267
  H      -0.917896     -1.420064      8.750219
  H      -0.106750     -2.417756      9.956898
  H       1.454077     -3.113633      8.288647
  H       0.641280     -2.041494      7.150124
  H       0.178548     -5.005095      7.614796
  H       0.114819     -4.113856      6.085393
  H      -1.816753     -6.191639      8.661478
  H      -1.258824     -6.845133      7.142098
  N      -4.296502     -2.843224      5.180587
  H      -4.539459     -2.037140      5.760008
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.175260355090
  N      -3.114306     -3.542599      2.604469
  C      -3.139859     -4.457697      1.450811
  C      -2.485992     -5.761069      1.845060
  N      -3.141057     -6.258201      3.069080
  C      -4.375719     -7.027119      2.808593
  C      -5.344027     -6.713228      3.935179
  N      -5.570438     -5.249722      3.964229
  Mo     -3.877480     -4.270359      4.278493
  N      -2.606051     -5.184954      5.484914
  C      -1.530977     -5.927345      4.813644
  C      -2.199937     -6.978141      3.950472
  H      -0.841973     -6.394939      5.523646
  H      -0.919392     -5.253428      4.192481
  H      -2.768698     -7.656704      4.600503
  H      -1.483110     -7.571520      3.359310
  H      -6.283711     -7.258708      3.790888
  H      -4.925314     -7.058014      4.897581
  H      -4.803345     -6.686360      1.857286
  H      -4.157793     -8.105268      2.730246
  H      -2.634012     -4.022425      0.585123
  H      -4.176828     -4.638395      1.124090
  H      -1.427573     -5.578156      2.073514
  H      -2.540323     -6.507575      1.035746
  C      -1.104714     -0.771964     -3.222968
  C      -1.689733     -0.644558     -1.824570
  C      -2.431107     -1.923079     -1.411710
  N      -3.054150     -1.943267     -0.093852
  C      -4.182467     -1.035421      0.051633
  C      -4.883205     -1.305315      1.372804
  C      -3.898701     -1.150492      2.521396
  C      -2.696000     -2.101281      2.393469
  C      -1.622018     -1.779267      3.471679
  C      -1.186406     -0.294948      3.587098
  C       0.306902     -0.346117      3.932151
  C       0.806266     -1.536823      3.111175
  C      -0.297679     -2.582334      3.318997
  C      -2.094456     -1.857257      0.992672
  C     -10.485955      0.324423      4.122725
  C     -10.105364     -1.047792      4.656742
  C      -8.736520     -1.497491      4.162724
  N      -8.379675     -2.856346      4.540196
  C      -8.264953     -3.025386      5.981052
  C      -7.591035     -4.362718      6.322982
  C      -7.741508     -5.353729      5.182182
  C      -7.022134     -4.846207      3.915673
  C      -7.666936     -5.457453      2.639663
  C      -9.182921     -5.151121      2.482671
  C      -9.402547     -5.025662      0.980185
  C      -8.143293     -4.304290      0.510955
  C      -7.020712     -4.975429      1.315928
  C      -7.170994     -3.307659      3.863266
  C      -1.644293    -10.740146      8.657211
  C      -2.015225     -9.264685      8.790132
  C      -2.801941     -8.768500      7.567633
  N      -3.233565     -7.373465      7.570687
  C      -4.301379     -7.080433      8.533743
  C      -4.409275     -5.565356      8.740340
  C      -4.053410     -4.825252      7.454694
  C      -2.588864     -5.065876      6.982318
  C      -1.678092     -3.882148      7.392680
  C      -1.720258     -3.437710      8.866035
  C      -0.565389     -2.424091      8.974042
  C       0.461507     -2.837923      7.881726
  C      -0.165221     -4.046962      7.160298
  C      -2.154009     -6.400367      7.639449
  H      -0.575279      0.140581     -3.523723
  H      -1.891182     -0.957721     -3.964102
  H      -0.393699     -1.608892     -3.277053
  H      -2.377039      0.214121     -1.788305
  H      -0.886513     -0.435417     -1.106204
  H      -3.220323     -2.129215     -2.149907
  H      -1.727062     -2.773448     -1.456222
  H      -3.875511      0.033733      0.022494
  H      -4.860383     -1.198315     -0.796358
  H      -5.722435     -0.608128      1.497981
  H      -5.299017     -2.323989      1.366373
  H      -3.515529     -0.117971      2.517182
  H      -4.390495     -1.304136      3.487647
  H      -2.083945     -2.061066      4.425480
  H      -1.313443      0.232121      2.629031
  H      -1.780821      0.250803      4.330923
  H       0.829387      0.593858      3.708789
  H       0.442520     -0.555101      5.006503
  H       0.868297     -1.251822      2.047879
  H       1.798493     -1.895128      3.415461
  H      -0.103677     -3.134585      4.248713
  H      -0.342543     -3.329284      2.516806
  H      -1.283447     -2.572710      0.790085
  H      -1.615806     -0.858779      1.040451
  H      -9.763771      1.078452      4.431100
  H     -10.518116      0.324496      3.034940
  H     -11.469631      0.644018      4.484404
  H     -10.122233     -1.023967      5.745689
  H     -10.843834     -1.788718      4.348326
  H      -7.972150     -0.776836      4.515172
  H      -8.726589     -1.450200      3.070412
  H      -9.270911     -2.979041      6.412667
  H      -7.686901     -2.191668      6.428031
  H      -6.524380     -4.204543      6.515115
  H      -8.016964     -4.769024      7.244968
  H      -7.346541     -6.338638      5.464582
  H      -8.805121     -5.489006      4.955898
  H      -7.568874     -6.547926      2.698467
  H      -9.803284     -5.927789      2.936256
  H      -9.434894     -4.207476      2.978546
  H      -9.450804     -6.019404      0.517562
  H     -10.332768     -4.496100      0.728965
  H      -8.218016     -3.240236      0.773839
  H      -7.979973     -4.361203     -0.567273
  H      -6.176043     -4.303577      1.496295
  H      -6.619430     -5.832998      0.760756
  H      -6.280635     -2.826317      4.288805
  H      -7.227467     -2.978259      2.823954
  H      -2.543661    -11.368637      8.569474
  H      -1.074396    -11.093641      9.527219
  H      -1.028994    -10.915649      7.761390
  H      -2.608746     -9.113579      9.705296
  H      -1.101003     -8.659553      8.905745
  H      -2.183229     -8.927094      6.666026
  H      -3.703941     -9.392003      7.440946
  H      -4.131988     -7.572943      9.511774
  H      -5.246383     -7.483534      8.130501
  H      -3.752320     -5.242575      9.560138
  H      -5.432636     -5.305937      9.045886
  H      -4.728257     -5.193561      6.668441
  H      -4.243315     -3.749465      7.557492
  H      -2.027091     -3.023848      6.786189
  H      -1.527018     -4.302589      9.521968
  H      -2.687337     -3.009618      9.163919
  H      -0.937609     -1.406179      8.781452
  H      -0.125552     -2.415835      9.980269
  H       1.444472     -3.085081      8.305086
  H       0.622210     -2.011891      7.171140
  H       0.177358     -4.985042      7.629571
  H       0.117143     -4.087650      6.099360
  H      -1.838911     -6.174300      8.677770
  H      -1.267448     -6.834997      7.167242
  N      -4.288953     -2.826713      5.155818
  H      -4.487891     -2.061335      5.801615
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.176768113094
  N      -3.120942     -3.539311      2.609486
  C      -3.138490     -4.455845      1.456323
  C      -2.485847     -5.761153      1.851394
  N      -3.145115     -6.260762      3.071912
  C      -4.378713     -7.029554      2.806928
  C      -5.348899     -6.717544      3.931979
  N      -5.575818     -5.254543      3.960077
  Mo     -3.886123     -4.273007      4.279729
  N      -2.619494     -5.194163      5.484850
  C      -1.540500     -5.931603      4.815953
  C      -2.204819     -6.982139      3.951652
  H      -0.852124     -6.398015      5.527547
  H      -0.929578     -5.254940      4.197817
  H      -2.772691     -7.663675      4.597993
  H      -1.485268     -7.572142      3.360026
  H      -6.288353     -7.262529      3.785468
  H      -4.931928     -7.061903      4.895003
  H      -4.804746     -6.686616      1.856156
  H      -4.159878     -8.107499      2.726473
  H      -2.632518     -4.017508      0.593447
  H      -4.173329     -4.637836      1.125195
  H      -1.429092     -5.578161      2.084839
  H      -2.536717     -6.507548      1.041494
  C      -1.061493     -0.751495     -3.204742
  C      -1.679369     -0.626385     -1.813322
  C      -2.408466     -1.917034     -1.411076
  N      -3.048854     -1.944690     -0.097104
  C      -4.191191     -1.049713      0.040011
  C      -4.903859     -1.324945      1.356858
  C      -3.929777     -1.153669      2.516374
  C      -2.713779     -2.093707      2.399572
  C      -1.652123     -1.757339      3.489885
  C      -1.229462     -0.266940      3.605094
  C       0.264084     -0.302638      3.960783
  C       0.780173     -1.493801      3.147581
  C      -0.316326     -2.550018      3.352480
  C      -2.101382     -1.846706      1.002148
  C     -10.473046      0.333548      4.103058
  C     -10.075542     -1.024054      4.680588
  C      -8.721727     -1.486961      4.143177
  N      -8.364734     -2.843734      4.539408
  C      -8.227028     -2.994934      5.989691
  C      -7.563614     -4.336593      6.335906
  C      -7.741696     -5.340203      5.201663
  C      -7.029151     -4.849923      3.915113
  C      -7.686760     -5.479070      2.645234
  C      -9.198310     -5.157261      2.481660
  C      -9.416103     -5.069025      0.967924
  C      -8.145375     -4.369525      0.478617
  C      -7.032241     -5.032766      1.304823
  C      -7.168181     -3.306869      3.843064
  C      -1.665633    -10.756256      8.635152
  C      -2.024877     -9.277503      8.776587
  C      -2.823436     -8.773309      7.564802
  N      -3.244886     -7.374232      7.576166
  C      -4.299631     -7.073769      8.552685
  C      -4.393699     -5.556842      8.762968
  C      -4.048512     -4.817604      7.474108
  C      -2.590351     -5.070035      6.981909
  C      -1.661694     -3.893647      7.379462
  C      -1.695320     -3.432027      8.848573
  C      -0.521305     -2.435640      8.946003
  C       0.496626     -2.875211      7.852691
  C      -0.150433     -4.084679      7.145740
  C      -2.156524     -6.408573      7.633503
  H      -0.541516      0.170650     -3.497921
  H      -1.831940     -0.958329     -3.963015
  H      -0.330650     -1.574944     -3.244023
  H      -2.385163      0.219844     -1.791339
  H      -0.892041     -0.396884     -1.077673
  H      -3.187141     -2.138017     -2.160396
  H      -1.689137     -2.756206     -1.449148
  H      -3.894975      0.024001      0.015004
  H      -4.860721     -1.223022     -0.815668
  H      -5.755504     -0.637283      1.475007
  H      -5.307900     -2.350668      1.345661
  H      -3.556712     -0.116345      2.515181
  H      -4.429306     -1.308281      3.479181
  H      -2.123132     -2.039283      4.440335
  H      -1.353872      0.255447      2.644383
  H      -1.835437      0.276983      4.342850
  H       0.779801      0.642320      3.737466
  H       0.395364     -0.505790      5.036670
  H       0.844208     -1.212616      2.083590
  H       1.775655     -1.841842      3.459081
  H      -0.121329     -3.094243      4.287942
  H      -0.348732     -3.304242      2.553222
  H      -1.281017     -2.552291      0.807142
  H      -1.633344     -0.844907      1.054997
  H      -9.723614      1.105340      4.348499
  H     -10.561104      0.290941      3.003666
  H     -11.441811      0.666609      4.504570
  H     -10.045860     -0.960004      5.781855
  H     -10.836154     -1.784201      4.427743
  H      -7.932964     -0.757400      4.456902
  H      -8.750989     -1.461570      3.038779
  H      -9.228628     -2.936229      6.442372
  H      -7.627317     -2.157584      6.419651
  H      -6.491100     -4.184436      6.511186
  H      -7.981724     -4.730997      7.272617
  H      -7.354472     -6.327313      5.489157
  H      -8.812066     -5.469164      4.989817
  H      -7.608742     -6.572813      2.724481
  H      -9.832544     -5.916297      2.958548
  H      -9.433754     -4.193854      2.956189
  H      -9.478771     -6.078493      0.527644
  H     -10.338804     -4.535023      0.701929
  H      -8.205241     -3.294129      0.717741
  H      -7.982125     -4.455838     -0.604559
  H      -6.179568     -4.360489      1.472181
  H      -6.640943     -5.909607      0.766892
  H      -6.262678     -2.819029      4.247634
  H      -7.242519     -2.991106      2.792796
  H      -2.571399    -11.378607      8.556411
  H      -1.087400    -11.115647      9.497539
  H      -1.061677    -10.934645      7.731426
  H      -2.606995     -9.123774      9.699338
  H      -1.104147     -8.678692      8.883000
  H      -2.216441     -8.934997      6.655190
  H      -3.732493     -9.390238      7.447559
  H      -4.120907     -7.567778      9.528370
  H      -5.253724     -7.470501      8.160940
  H      -3.722590     -5.239707      9.574992
  H      -5.412569     -5.290085      9.082870
  H      -4.736712     -5.180159      6.695188
  H      -4.227600     -3.740039      7.583116
  H      -1.998919     -3.036420      6.763637
  H      -1.516560     -4.293698      9.513387
  H      -2.655896     -2.983365      9.142975
  H      -0.876813     -1.411459      8.748473
  H      -0.077890     -2.428320      9.950839
  H       1.479766     -3.130964      8.273411
  H       0.665403     -2.057523      7.132991
  H       0.178331     -5.024106      7.624698
  H       0.130241     -4.141485      6.084724
  H      -1.827279     -6.184717      8.668510
  H      -1.277752     -6.848969      7.149720
  N      -4.296729     -2.840304      5.173743
  H      -4.500848     -2.034922      5.765967
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.175521376422
  N      -3.128908     -3.534850      2.601654
  C      -3.152563     -4.451580      1.443628
  C      -2.503723     -5.763626      1.832361
  N      -3.151203     -6.265154      3.062965
  C      -4.389355     -7.035243      2.814726
  C      -5.348992     -6.716288      3.950527
  N      -5.572639     -5.251775      3.973469
  Mo     -3.877680     -4.270622      4.274580
  N      -2.601304     -5.191140      5.468331
  C      -1.523416     -5.925738      4.793186
  C      -2.196351     -6.982369      3.934135
  H      -0.827195     -6.386921      5.502107
  H      -0.918751     -5.247717      4.166541
  H      -2.755816     -7.666557      4.589657
  H      -1.480086     -7.570169      3.332144
  H      -6.291857     -7.263077      3.816401
  H      -4.922691     -7.055635      4.912700
  H      -4.824369     -6.697899      1.864735
  H      -4.173858     -8.114668      2.738175
  H      -2.640419     -4.018927      0.579678
  H      -4.192878     -4.626370      1.111512
  H      -1.438850     -5.586789      2.053281
  H      -2.567874     -6.509075      1.017178
  C      -0.991206     -0.722233     -3.198824
  C      -1.617825     -0.607977     -1.804553
  C      -2.389794     -1.885004     -1.423408
  N      -3.043888     -1.917325     -0.110464
  C      -4.177813     -1.008626      0.022440
  C      -4.912579     -1.293401      1.333029
  C      -3.949598     -1.149889      2.513591
  C      -2.727154     -2.088371      2.398817
  C      -1.672860     -1.763462      3.505736
  C      -1.250257     -0.275543      3.653639
  C       0.236973     -0.321402      4.036613
  C       0.768705     -1.498865      3.208433
  C      -0.334271     -2.555257      3.367050
  C      -2.099447     -1.838229      1.001658
  C     -10.444723      0.362866      4.031755
  C     -10.063987     -0.996637      4.607634
  C      -8.705662     -1.468279      4.103993
  N      -8.346482     -2.816361      4.532507
  C      -8.191842     -2.922588      5.985261
  C      -7.516326     -4.252683      6.365177
  C      -7.711843     -5.298064      5.265635
  C      -7.025853     -4.847471      3.947445
  C      -7.714816     -5.517636      2.710804
  C      -9.229240     -5.198822      2.581033
  C      -9.489174     -5.154972      1.066486
  C      -8.230072     -4.475195      0.516252
  C      -7.097886     -5.116476      1.333999
  C      -7.160810     -3.304721      3.835869
  C      -1.629480    -10.751672      8.608137
  C      -2.005698     -9.280384      8.748741
  C      -2.795047     -8.780430      7.529348
  N      -3.225495     -7.386107      7.538097
  C      -4.295841     -7.096355      8.500939
  C      -4.405327     -5.584447      8.718050
  C      -4.042663     -4.832244      7.438520
  C      -2.580938     -5.078618      6.964146
  C      -1.664379     -3.904875      7.368521
  C      -1.708899     -3.433897      8.832785
  C      -0.549431     -2.434500      8.933904
  C       0.475291     -2.882476      7.866075
  C      -0.161264     -4.089266      7.154237
  C      -2.145961     -6.416623      7.610890
  H      -0.434957      0.187863     -3.473018
  H      -1.764999     -0.886922     -3.970735
  H      -0.287167     -1.567210     -3.246125
  H      -2.301139      0.256107     -1.775660
  H      -0.826297     -0.413551     -1.055973
  H      -3.170786     -2.072745     -2.186303
  H      -1.692293     -2.742463     -1.465600
  H      -3.862870      0.060514      0.013630
  H      -4.842252     -1.160032     -0.848179
  H      -5.758563     -0.597378      1.449564
  H      -5.333003     -2.311992      1.303216
  H      -3.572460     -0.114294      2.536577
  H      -4.466443     -1.321445      3.472168
  H      -2.152139     -2.059886      4.450873
  H      -1.355409      0.264038      2.698935
  H      -1.868878      0.257584      4.391971
  H       0.758425      0.626204      3.840967
  H       0.346495     -0.543887      5.113744
  H       0.859040     -1.197066      2.150387
  H       1.756444     -1.856935      3.534682
  H      -0.156034     -3.126073      4.289888
  H      -0.353629     -3.286050      2.544938
  H      -1.277764     -2.552092      0.810375
  H      -1.618830     -0.839543      1.061077
  H      -9.718321      1.130140      4.311820
  H     -10.485043      0.326471      2.940558
  H     -11.423873      0.695335      4.391859
  H     -10.064118     -0.934546      5.701212
  H     -10.811797     -1.749795      4.333519
  H      -7.931001     -0.728320      4.413278
  H      -8.716531     -1.468508      3.003444
  H      -9.186619     -2.853945      6.447141
  H      -7.594071     -2.067035      6.382231
  H      -6.440249     -4.090447      6.515930
  H      -7.915634     -4.616950      7.324802
  H      -7.315438     -6.275640      5.580529
  H      -8.785425     -5.439290      5.077301
  H      -7.634616     -6.609375      2.823071
  H      -9.851204     -5.945105      3.098708
  H      -9.449491     -4.219638      3.037433
  H      -9.569176     -6.179564      0.656617
  H     -10.416543     -4.624823      0.811948
  H      -8.276550     -3.389336      0.721421
  H      -8.097605     -4.599664     -0.571939
  H      -6.238567     -4.441701      1.455707
  H      -6.725622     -6.013506      0.811393
  H      -6.252342     -2.809148      4.218374
  H      -7.243678     -3.017998      2.778953
  H      -2.524670    -11.381991      8.518200
  H      -1.058107    -11.107394      9.476353
  H      -1.015110    -10.919548      7.710431
  H      -2.597461     -9.136557      9.666272
  H      -1.095474     -8.673659      8.865760
  H      -2.179437     -8.935973      6.624552
  H      -3.696343     -9.402031      7.403842
  H      -4.132211     -7.595330      9.478205
  H      -5.237050     -7.495486      8.091963
  H      -3.754873     -5.269912      9.544544
  H      -5.428570     -5.328205      9.020647
  H      -4.717701     -5.182906      6.646443
  H      -4.223852     -3.756591      7.554033
  H      -1.997574     -3.060007      6.745262
  H      -1.527822     -4.282363      9.505168
  H      -2.669201     -2.992527      9.114211
  H      -0.908788     -1.426192      8.714644
  H      -0.118442     -2.403511      9.942687
  H       1.444204     -3.134409      8.307689
  H       0.655410     -2.078243      7.148683
  H       0.166589     -5.016070      7.633868
  H       0.120619     -4.150685      6.099761
  H      -1.827271     -6.199109      8.649244
  H      -1.262019     -6.848320      7.131367
  N      -4.283917     -2.852865      5.183878
  H      -4.549892     -2.007282      5.714307
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.176218471457
  N      -3.123678     -3.527748      2.613038
  C      -3.149376     -4.442967      1.456783
  C      -2.496767     -5.751833      1.845907
  N      -3.143604     -6.253668      3.074283
  C      -4.377681     -7.027456      2.822785
  C      -5.339987     -6.711376      3.954093
  N      -5.569312     -5.248052      3.973192
  Mo     -3.879548     -4.263549      4.285305
  N      -2.607296     -5.184017      5.482161
  C      -1.525950     -5.912779      4.808694
  C      -2.189492     -6.968340      3.946864
  H      -0.830153     -6.374529      5.517060
  H      -0.923036     -5.231356      4.186793
  H      -2.746938     -7.655435      4.597737
  H      -1.469316     -7.551836      3.348586
  H      -6.278820     -7.262010      3.819249
  H      -4.913452     -7.047213      4.916830
  H      -4.811564     -6.691028      1.872443
  H      -4.157821     -8.105944      2.747073
  H      -2.641912     -4.007804      0.591006
  H      -4.188644     -4.620766      1.128954
  H      -1.435186     -5.571676      2.068101
  H      -2.557457     -6.497017      1.033304
  C      -1.101686     -0.744158     -3.193157
  C      -1.679220     -0.623141     -1.794881
  C      -2.434605     -1.896783     -1.388117
  N      -3.058934     -1.919880     -0.073663
  C      -4.181523     -1.010078      0.069028
  C      -4.887987     -1.286525      1.384824
  C      -3.911554     -1.139846      2.537972
  C      -2.709718     -2.086040      2.410476
  C      -1.645185     -1.776302      3.497627
  C      -1.211843     -0.293592      3.642400
  C       0.275417     -0.350739      3.999750
  C       0.782546     -1.525024      3.163843
  C      -0.322789     -2.573234      3.338881
  C      -2.103400     -1.835635      1.014807
  C     -10.462992      0.345822      3.968492
  C     -10.065434     -0.997491      4.587419
  C      -8.706886     -1.468767      4.080099
  N      -8.348071     -2.816882      4.515176
  C      -8.201606     -2.926689      5.969360
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  C      -7.717710     -5.298779      5.247373
  C      -7.021361     -4.843376      3.936946
  C      -7.699400     -5.503436      2.690266
  C      -9.216106     -5.187851      2.543962
  C      -9.462052     -5.127646      1.029746
  C      -8.198136     -4.435879      0.504438
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  C      -7.156085     -3.299939      3.828412
  C      -1.624416    -10.756989      8.606477
  C      -2.002945     -9.285482      8.751448
  C      -2.791137     -8.782214      7.532846
  N      -3.226246     -7.388816      7.546424
  C      -4.296392     -7.106517      8.510068
  C      -4.408054     -5.594510      8.733163
  C      -4.052372     -4.837909      7.456096
  C      -2.589548     -5.075692      6.978180
  C      -1.676409     -3.896667      7.387341
  C      -1.705811     -3.456041      8.861683
  C      -0.548307     -2.447943      8.965061
  C       0.469485     -2.864507      7.868555
  C      -0.169102     -4.062824      7.141612
  C      -2.149794     -6.414229      7.623001
  H      -0.558369      0.163026     -3.488358
  H      -1.890958     -0.909297     -3.932475
  H      -0.408250     -1.591301     -3.254759
  H      -2.352515      0.243104     -1.751989
  H      -0.873302     -0.429943     -1.078690
  H      -3.223336     -2.090161     -2.127452
  H      -1.742884     -2.754041     -1.434230
  H      -3.869683      0.058493      0.045058
  H      -4.855176     -1.166201     -0.781878
  H      -5.724114     -0.589154      1.508598
  H      -5.307350     -2.303877      1.372378
  H      -3.528099     -0.107530      2.542593
  H      -4.408513     -1.302150      3.499054
  H      -2.111570     -2.077460      4.443100
  H      -1.328375      0.251596      2.693721
  H      -1.812477      0.238018      4.389709
  H       0.799851      0.592673      3.797926
  H       0.399423     -0.579353      5.070531
  H       0.858558     -1.219619      2.108603
  H       1.768485     -1.889757      3.472030
  H      -0.138761     -3.146706      4.254236
  H      -0.360394     -3.298754      2.521717
  H      -1.291248     -2.547976      0.814144
  H      -1.626460     -0.835454      1.066837
  H      -9.725808      1.131594      4.207001
  H     -10.532514      0.274499      2.870145
  H     -11.437786      0.682375      4.342984
  H     -10.048653     -0.904103      5.686551
  H     -10.817030     -1.770732      4.345581
  H      -7.927115     -0.725726      4.384444
  H      -8.722925     -1.471165      2.975617
  H      -9.199264     -2.859799      6.424502
  H      -7.604698     -2.072368      6.371929
  H      -6.455602     -4.097446      6.511828
  H      -7.937247     -4.626538      7.305063
  H      -7.324281     -6.277516      5.562433
  H      -8.789770     -5.438678      5.049699
  H      -7.617265     -6.595272      2.794909
  H      -9.841867     -5.940888      3.047403
  H      -9.443729     -4.214924      3.003260
  H      -9.532722     -6.146017      0.611094
  H     -10.391030     -4.599149      0.767301
  H      -8.251136     -3.355075      0.721405
  H      -8.055122     -4.542600     -0.580546
  H      -6.209760     -4.409815      1.465305
  H      -6.690404     -5.973511      0.802253
  H      -6.249651     -2.803826      4.221222
  H      -7.231845     -3.008140      2.771020
  H      -2.519473    -11.388825      8.512779
  H      -1.053523    -11.115198      9.473962
  H      -1.008137    -10.921171      7.709794
  H      -2.597117     -9.145588      9.667482
  H      -1.092914     -8.677300      8.872650
  H      -2.172708     -8.931901      6.629848
  H      -3.690703     -9.406765      7.401885
  H      -4.129306     -7.609713      9.484006
  H      -5.238962     -7.505935      8.100027
  H      -3.753819     -5.280682      9.557907
  H      -5.431789     -5.341495      9.040266
  H      -4.728361     -5.192364      6.665604
  H      -4.238874     -3.763211      7.574306
  H      -2.028732     -3.038487      6.785479
  H      -1.510854     -4.321338      9.514278
  H      -2.667751     -3.025699      9.166642
  H      -0.918366     -1.431054      8.774091
  H      -0.103014     -2.440223      9.969010
  H       1.450679     -3.121670      8.288194
  H       0.634611     -2.037423      7.162787
  H       0.174493     -5.004001      7.596667
  H       0.100285     -4.094328      6.078912
  H      -1.833539     -6.197470      8.662759
  H      -1.262970     -6.841305      7.144589
  N      -4.292196     -2.840233      5.192311
  H      -4.534308     -2.020091      5.751092
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.172879071572
  N      -3.120491     -3.543418      2.619869
  C      -3.130757     -4.448506      1.459501
  C      -2.492402     -5.762289      1.849515
  N      -3.170063     -6.269332      3.054388
  C      -4.405480     -7.024518      2.765584
  C      -5.384081     -6.720441      3.883054
  N      -5.604010     -5.258568      3.926072
  Mo     -3.911554     -4.289830      4.274701
  N      -2.659198     -5.236606      5.489770
  C      -1.584840     -5.979276      4.818906
  C      -2.253082     -7.011138      3.940171
  H      -0.904896     -6.460661      5.528433
  H      -0.963603     -5.304170      4.210248
  H      -2.839808     -7.686697      4.573799
  H      -1.535663     -7.607711      3.355121
  H      -6.324906     -7.256929      3.720647
  H      -4.977333     -7.078711      4.844784
  H      -4.820022     -6.666561      1.815526
  H      -4.192600     -8.101839      2.674108
  H      -2.612034     -4.004904      0.607068
  H      -4.159450     -4.617426      1.114031
  H      -1.440116     -5.590728      2.099212
  H      -2.536425     -6.497313      1.032530
  C      -1.022548     -0.758315     -3.216318
  C      -1.664333     -0.622415     -1.822810
  C      -2.385543     -1.916599     -1.416546
  N      -3.033231     -1.941010     -0.095323
  C      -4.187624     -1.048394      0.045733
  C      -4.902747     -1.324839      1.369834
  C      -3.922522     -1.149874      2.535246
  C      -2.700394     -2.096270      2.416774
  C      -1.629577     -1.749683      3.507466
  C      -1.219485     -0.256662      3.606745
  C       0.277137     -0.274725      3.968326
  C       0.807989     -1.469258      3.161894
  C      -0.278440     -2.533818      3.371696
  C      -2.081726     -1.847823      1.012621
  C     -10.483381      0.337880      4.131742
  C     -10.099967     -1.029951      4.686709
  C      -8.742554     -1.494366      4.154884
  N      -8.400556     -2.859147      4.522989
  C      -8.278484     -3.043063      5.966589
  C      -7.617982     -4.389307      6.291998
  C      -7.782953     -5.366961      5.140439
  C      -7.058556     -4.852475      3.874839
  C      -7.708130     -5.457664      2.593269
  C      -9.228515     -5.151978      2.425600
  C      -9.444740     -5.024561      0.920972
  C      -8.181823     -4.299262      0.462156
  C      -7.055508     -4.974091      1.270185
  C      -7.197304     -3.312041      3.832097
  C      -1.611722    -10.753455      8.708884
  C      -1.967799     -9.268600      8.836619
  C      -2.808376     -8.789005      7.641892
  N      -3.234191     -7.388718      7.643131
  C      -4.259146     -7.071927      8.650328
  C      -4.349939     -5.547890      8.839364
  C      -4.050559     -4.831812      7.526501
  C      -2.600720     -5.089153      6.990931
  C      -1.658890     -3.900797      7.361255
  C      -1.672656     -3.427050      8.829842
  C      -0.491292     -2.420275      8.894097
  C       0.522322     -2.874215      7.783222
  C      -0.138278     -4.099350      7.099828
  C      -2.144259     -6.417671      7.651680
  H      -0.510523      0.167300     -3.512887
  H      -1.787321     -0.987736     -3.987957
  H      -0.269172     -1.571526     -3.240629
  H      -2.389921      0.215303     -1.814513
  H      -0.882085     -0.373344     -1.074207
  H      -3.165143     -2.151157     -2.172294
  H      -1.649529     -2.748756     -1.451139
  H      -3.894152      0.026621      0.023340
  H      -4.862435     -1.224968     -0.814756
  H      -5.767688     -0.642947      1.492429
  H      -5.295744     -2.354298      1.355878
  H      -3.547955     -0.112186      2.534735
  H      -4.424399     -1.301143      3.504375
  H      -2.095929     -2.023168      4.466175
  H      -1.348919      0.248748      2.637281
  H      -1.832698      0.292561      4.337637
  H       0.783246      0.672288      3.739990
  H       0.409892     -0.465632      5.048279
  H       0.869083     -1.198225      2.092774
  H       1.810153     -1.804812      3.478897
  H      -0.074527     -3.070860      4.315117
  H      -0.301084     -3.296112      2.570106
  H      -1.257802     -2.557722      0.815501
  H      -1.608219     -0.848137      1.068037
  H      -9.728565      1.096514      4.394807
  H     -10.565262      0.315712      3.032093
  H     -11.453897      0.672650      4.534462
  H     -10.079684     -0.985911      5.786757
  H     -10.863967     -1.776695      4.415183
  H      -7.952679     -0.784001      4.494187
  H      -8.755331     -1.442487      3.054823
  H      -9.285209     -2.992707      6.407041
  H      -7.684894     -2.219786      6.420234
  H      -6.547950     -4.241741      6.482160
  H      -8.046095     -4.801814      7.212182
  H      -7.398282     -6.357932      5.411672
  H      -8.851182     -5.489511      4.915967
  H      -7.613640     -6.547978      2.650184
  H      -9.853196     -5.929232      2.875187
  H      -9.482661     -4.210708      2.919166
  H      -9.490445     -6.015717      0.457057
  H     -10.377074     -4.496140      0.663690
  H      -8.264687     -3.240713      0.731450
  H      -8.015402     -4.344845     -0.615590
  H      -6.205373     -4.304773      1.453621
  H      -6.657008     -5.830541      0.715073
  H      -6.296294     -2.837373      4.255478
  H      -7.259871     -2.974730      2.791451
  H      -2.523453    -11.378644      8.671759
  H      -1.002955    -11.095785      9.558194
  H      -1.036122    -10.951507      7.787453
  H      -2.521901     -9.094994      9.776239
  H      -1.040158     -8.666447      8.902269
  H      -2.228478     -8.968548      6.715330
  H      -3.722693     -9.411111      7.564019
  H      -4.043357     -7.547027      9.626938
  H      -5.229452     -7.479765      8.298142
  H      -3.647693     -5.212275      9.623380
  H      -5.362466     -5.275150      9.192009
  H      -4.768267     -5.215845      6.775767
  H      -4.232441     -3.751290      7.625212
  H      -2.005463     -3.038431      6.744544
  H      -1.481389     -4.290793      9.498280
  H      -2.635828     -2.974538      9.141372
  H      -0.851962     -1.387494      8.690908
  H      -0.034402     -2.404034      9.893131
  H       1.518022     -3.131274      8.189567
  H       0.685735     -2.054061      7.048253
  H       0.197953     -5.046825      7.588541
  H       0.135279     -4.166735      6.029728
  H      -1.783917     -6.173632      8.674385
  H      -1.277228     -6.866729      7.149278
  N      -4.322232     -2.852488      5.168862
  H      -4.495417     -2.083571      5.793904
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.176647762112
  N      -3.118855     -3.543636      2.609997
  C      -3.143950     -4.454518      1.451397
  C      -2.496162     -5.764802      1.839027
  N      -3.155089     -6.267855      3.058412
  C      -4.390866     -7.032870      2.792203
  C      -5.360551     -6.720778      3.918452
  N      -5.584147     -5.257165      3.949864
  Mo     -3.889855     -4.282928      4.275213
  N      -2.625790     -5.209888      5.477004
  C      -1.547950     -5.945903      4.802937
  C      -2.215095     -6.993694      3.935098
  H      -0.858127     -6.415061      5.510654
  H      -0.937983     -5.267789      4.185239
  H      -2.784183     -7.676104      4.580148
  H      -1.496802     -7.583434      3.340459
  H      -6.300866     -7.263957      3.771093
  H      -4.944473     -7.067970      4.880432
  H      -4.816067     -6.687165      1.842160
  H      -4.175053     -8.111187      2.709296
  H      -2.635986     -4.016451      0.589811
  H      -4.181490     -4.629636      1.121204
  H      -1.437578     -5.587120      2.071225
  H      -2.551344     -6.507163      1.024965
  C      -1.067399     -0.736940     -3.196829
  C      -1.686617     -0.614480     -1.803592
  C      -2.413887     -1.906153     -1.404118
  N      -3.049958     -1.937285     -0.087441
  C      -4.191728     -1.040942      0.057763
  C      -4.899236     -1.319005      1.376815
  C      -3.919776     -1.153938      2.533263
  C      -2.706823     -2.098216      2.407905
  C      -1.640124     -1.772674      3.498293
  C      -1.209806     -0.284877      3.621302
  C       0.283808     -0.330600      3.978859
  C       0.795250     -1.520377      3.158412
  C      -0.307585     -2.572446      3.355507
  C      -2.098035     -1.845308      1.008915
  C     -10.446858      0.355900      4.095445
  C     -10.053914     -1.000417      4.673816
  C      -8.707750     -1.475204      4.125453
  N      -8.358158     -2.830848      4.524896
  C      -8.216588     -2.973228      5.974021
  C      -7.561005     -4.316207      6.323638
  C      -7.748188     -5.323862      5.195771
  C      -7.035384     -4.846904      3.906514
  C      -7.699662     -5.479292      2.643648
  C      -9.209670     -5.156266      2.493245
  C      -9.437153     -5.074540      0.982488
  C      -8.172487     -4.378473      0.480814
  C      -7.055530     -5.039431      1.297468
  C      -7.166239     -3.305151      3.826936
  C      -1.601298    -10.741225      8.665643
  C      -1.979555     -9.268310      8.795328
  C      -2.783686     -8.783698      7.579931
  N      -3.222361     -7.391586      7.580337
  C      -4.280866     -7.099087      8.554109
  C      -4.395864     -5.584616      8.753446
  C      -4.056273     -4.847349      7.460634
  C      -2.596611     -5.084533      6.973609
  C      -1.685583     -3.897836      7.367154
  C      -1.739123     -3.417202      8.828791
  C      -0.580714     -2.409445      8.924681
  C       0.450980     -2.854657      7.852934
  C      -0.174690     -4.077286      7.155711
  C      -2.147901     -6.413382      7.631812
  H      -0.549427      0.186314     -3.487735
  H      -1.838459     -0.944393     -3.956376
  H      -0.332533     -1.558825     -3.238470
  H      -2.395658      0.230658     -1.778981
  H      -0.898565     -0.385015     -1.066609
  H      -3.195659     -2.124311     -2.151714
  H      -1.693466     -2.745279     -1.448569
  H      -3.894828      0.032077      0.035278
  H      -4.865413     -1.210516     -0.795646
  H      -5.750869     -0.631107      1.501485
  H      -5.302638     -2.344263      1.363341
  H      -3.544081     -0.117861      2.533374
  H      -4.415290     -1.309778      3.498503
  H      -2.110877     -2.056066      4.449003
  H      -1.330413      0.242964      2.662641
  H      -1.814042      0.259002      4.361710
  H       0.804979      0.613369      3.761725
  H       0.412535     -0.540722      5.054732
  H       0.863128     -1.233276      2.095435
  H       1.789126     -1.875686      3.469564
  H      -0.115804     -3.123937      4.288267
  H      -0.343059     -3.322447      2.550787
  H      -1.278156     -2.550530      0.807220
  H      -1.629586     -0.844369      1.064822
  H      -9.689490      1.123075      4.329848
  H     -10.545839      0.308214      2.996853
  H     -11.409477      0.697916      4.506826
  H     -10.014801     -0.931143      5.774481
  H     -10.821501     -1.755929      4.431104
  H      -7.911699     -0.750419      4.428500
  H      -8.745703     -1.456647      3.021522
  H      -9.215791     -2.904345      6.430890
  H      -7.610493     -2.138215      6.395788
  H      -6.487750     -4.170574      6.493950
  H      -7.979255     -4.702092      7.262497
  H      -7.368347     -6.311521      5.486246
  H      -8.818875     -5.444532      4.987960
  H      -7.621662     -6.572255      2.724532
  H      -9.839529     -5.912310      2.976273
  H      -9.440700     -4.190538      2.967455
  H      -9.502821     -6.085792      0.545491
  H     -10.359937     -4.540991      0.723730
  H      -8.232624     -3.302361      0.717351
  H      -8.016801     -4.469596     -0.602772
  H      -6.202525     -4.369218      1.455378
  H      -6.669463     -5.919017      0.757947
  H      -6.258036     -2.821269      4.226683
  H      -7.240470     -2.995538      2.775971
  H      -2.497281    -11.375252      8.592172
  H      -1.019236    -11.086359      9.530673
  H      -0.995839    -10.917648      7.763268
  H      -2.562665     -9.115996      9.717053
  H      -1.068254     -8.657494      8.896479
  H      -2.175733     -8.944172      6.671197
  H      -3.683417     -9.412240      7.468443
  H      -4.097774     -7.583792      9.533698
  H      -5.226669     -7.511094      8.165017
  H      -3.733499     -5.254752      9.565190
  H      -5.417194     -5.330276      9.068613
  H      -4.736597     -5.219221      6.682298
  H      -4.248101     -3.772786      7.562737
  H      -2.021908     -3.054946      6.735435
  H      -1.558158     -4.264608      9.508026
  H      -2.704990     -2.976382      9.105543
  H      -0.944020     -1.396717      8.705366
  H      -0.150103     -2.379737      9.934023
  H       1.427803     -3.093518      8.290890
  H       0.619876     -2.049252      7.124203
  H       0.157281     -5.002842      7.651584
  H       0.116602     -4.147949      6.099926
  H      -1.822053     -6.181166      8.665212
  H      -1.264846     -6.845126      7.150948
  N      -4.294947     -2.853749      5.173627
  H      -4.486949     -2.042900      5.772862
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.175125319584
  N      -3.135848     -3.523173      2.611970
  C      -3.147997     -4.444212      1.461006
  C      -2.494515     -5.750469      1.857922
  N      -3.145453     -6.251205      3.084917
  C      -4.380118     -7.024380      2.833009
  C      -5.340382     -6.708981      3.966310
  N      -5.570519     -5.246036      3.985303
  Mo     -3.883561     -4.255753      4.288321
  N      -2.608629     -5.176345      5.487571
  C      -1.528524     -5.909250      4.817403
  C      -2.194369     -6.965987      3.960198
  H      -0.833716     -6.369373      5.529045
  H      -0.923706     -5.231156      4.192919
  H      -2.753731     -7.649984      4.613454
  H      -1.475194     -7.552764      3.364434
  H      -6.280545     -7.259457      3.832623
  H      -4.912378     -7.044658      4.929145
  H      -4.815469     -6.687063      1.883313
  H      -4.160635     -8.102871      2.756283
  H      -2.636378     -4.010006      0.596969
  H      -4.182774     -4.626322      1.126290
  H      -1.434456     -5.567208      2.084193
  H      -2.549699     -6.497413      1.046923
  C      -1.038440     -0.715592     -3.193186
  C      -1.622918     -0.605520     -1.792248
  C      -2.411646     -1.870831     -1.404577
  N      -3.049862     -1.898961     -0.090986
  C      -4.163151     -0.976410      0.049815
  C      -4.889614     -1.261020      1.359901
  C      -3.921478     -1.131285      2.528928
  C      -2.718356     -2.082265      2.406365
  C      -1.657630     -1.770869      3.500452
  C      -1.233270     -0.285522      3.651317
  C       0.254465     -0.334113      4.011547
  C       0.771145     -1.502067      3.171325
  C      -0.327546     -2.558250      3.339481
  C      -2.099235     -1.834994      1.010690
  C     -10.515984      0.316677      3.943273
  C     -10.132048     -1.044579      4.524725
  C      -8.744804     -1.483255      4.085943
  N      -8.373512     -2.831591      4.523621
  C      -8.238820     -2.944869      5.981831
  C      -7.539980     -4.263838      6.373758
  C      -7.711479     -5.315157      5.273279
  C      -7.026367     -4.848818      3.955088
  C      -7.710524     -5.519994      2.711499
  C      -9.228979     -5.201655      2.562275
  C      -9.480239     -5.166782      1.040233
  C      -8.210683     -4.483254      0.497074
  C      -7.079980     -5.119029      1.336180
  C      -7.172763     -3.302893      3.845202
  C      -1.699096    -10.775197      8.575636
  C      -2.043517     -9.292912      8.733972
  C      -2.839842     -8.766811      7.528474
  N      -3.248555     -7.362533      7.556145
  C      -4.301755     -7.060778      8.535625
  C      -4.383512     -5.543369      8.761533
  C      -4.033046     -4.794865      7.479273
  C      -2.575792     -5.057940      6.983790
  C      -1.630860     -3.893552      7.385028
  C      -1.620540     -3.466427      8.864604
  C      -0.437428     -2.478011      8.955116
  C       0.550589     -2.899578      7.827866
  C      -0.127047     -4.083591      7.103321
  C      -2.150523     -6.406602      7.620574
  H      -0.467716      0.184365     -3.472882
  H      -1.828776     -0.849970     -3.942032
  H      -0.366818     -1.576932     -3.263194
  H      -2.277203      0.273002     -1.741864
  H      -0.814988     -0.438635     -1.066718
  H      -3.200263     -2.041181     -2.156073
  H      -1.736315     -2.740224     -1.453682
  H      -3.832975      0.088936      0.041512
  H      -4.832488     -1.114125     -0.813876
  H      -5.722910     -0.558796      1.482376
  H      -5.320579     -2.275674      1.331589
  H      -3.529880     -0.101443      2.548742
  H      -4.432991     -1.298886      3.485847
  H      -2.125298     -2.078725      4.445107
  H      -1.350858      0.260739      2.703481
  H      -1.839195      0.240808      4.399213
  H       0.772890      0.613097      3.814472
  H       0.378402     -0.564705      5.081594
  H       0.846014     -1.192288      2.117370
  H       1.759636     -1.861606      3.479473
  H      -0.139655     -3.135170      4.252012
  H      -0.358479     -3.279118      2.516868
  H      -1.291876     -2.557596      0.813619
  H      -1.604925     -0.841119      1.069443
  H      -9.827337      1.095322      4.271725
  H     -10.496975      0.297352      2.855983
  H     -11.518152      0.621715      4.247303
  H     -10.183448     -0.997918      5.614076
  H     -10.848493     -1.808713      4.207510
  H      -8.001318     -0.728421      4.435649
  H      -8.707835     -1.470863      2.987196
  H      -9.242374     -2.903140      6.424233
  H      -7.665851     -2.075699      6.394097
  H      -6.466223     -4.078906      6.534105
  H      -7.937802     -4.637171      7.333532
  H      -7.297466     -6.287232      5.595397
  H      -8.783795     -5.480018      5.076026
  H      -7.635071     -6.613079      2.830160
  H      -9.860352     -5.945938      3.084516
  H      -9.448495     -4.217772      3.005812
  H      -9.557595     -6.195308      0.638843
  H     -10.410093     -4.641033      0.768574
  H      -8.256052     -3.394756      0.694086
  H      -8.070891     -4.611094     -0.592018
  H      -6.216756     -4.438397      1.463108
  H      -6.703014     -6.017255      0.823776
  H      -6.271305     -2.796453      4.243683
  H      -7.247527     -3.010556      2.785305
  H      -2.611815    -11.387725      8.491769
  H      -1.121689    -11.150001      9.433149
  H      -1.098876    -10.950437      7.668689
  H      -2.622734     -9.142693      9.659276
  H      -1.115960     -8.704486      8.846176
  H      -2.235605     -8.924922      6.616110
  H      -3.755527     -9.373787      7.404865
  H      -4.126841     -7.566418      9.507040
  H      -5.260248     -7.445555      8.139102
  H      -3.708266     -5.239121      9.576709
  H      -5.400722     -5.270351      9.084339
  H      -4.726695     -5.142508      6.696497
  H      -4.200844     -3.715387      7.601010
  H      -1.982337     -3.020688      6.801393
  H      -1.427797     -4.344589      9.502421
  H      -2.570290     -3.020053      9.196268
  H      -0.792628     -1.447684      8.789111
  H       0.032243     -2.493684      9.948483
  H       1.540985     -3.177832      8.219017
  H       0.713259     -2.064684      7.128745
  H       0.209865     -5.038055      7.539984
  H       0.120472     -4.108742      6.035229
  H      -1.814607     -6.195624      8.656517
  H      -1.276768     -6.850263      7.128127
  N      -4.288816     -2.831988      5.199282
  H      -4.546692     -2.012698      5.744730
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.176818841630
  N      -3.120032     -3.530633      2.611480
  C      -3.142071     -4.444299      1.454162
  C      -2.492017     -5.754164      1.843937
  N      -3.145817     -6.258005      3.068009
  C      -4.380760     -7.027928      2.808390
  C      -5.346893     -6.714140      3.937354
  N      -5.573783     -5.250847      3.961144
  Mo     -3.883497     -4.268376      4.279360
  N      -2.616369     -5.194413      5.482751
  C      -1.535319     -5.927075      4.811784
  C      -2.199911     -6.978224      3.944872
  H      -0.844029     -6.392654      5.522245
  H      -0.926631     -5.247306      4.192892
  H      -2.764449     -7.663505      4.592305
  H      -1.479387     -7.564455      3.349407
  H      -6.287032     -7.261748      3.796270
  H      -4.925245     -7.054712      4.900676
  H      -4.810656     -6.687052      1.857596
  H      -4.162885     -8.106502      2.729411
  H      -2.631371     -4.008371      0.590579
  H      -4.180293     -4.620451      1.122822
  H      -1.431403     -5.575223      2.071678
  H      -2.549130     -6.497157      1.029172
  C      -1.072489     -0.748624     -3.211364
  C      -1.666171     -0.623550     -1.810550
  C      -2.425239     -1.897520     -1.406530
  N      -3.054816     -1.919877     -0.086912
  C      -4.181442     -1.007368      0.059801
  C      -4.892001     -1.284043      1.379921
  C      -3.911314     -1.138456      2.538815
  C      -2.703639     -2.087978      2.408607
  C      -1.632545     -1.772057      3.496326
  C      -1.202742     -0.287068      3.632582
  C       0.289338     -0.336938      3.987445
  C       0.799668     -1.516154      3.153574
  C      -0.302181     -2.568209      3.337705
  C      -2.095881     -1.840302      1.006674
  C     -10.482219      0.329306      4.029336
  C     -10.080802     -1.019060      4.630646
  C      -8.721123     -1.482468      4.115344
  N      -8.361591     -2.835210      4.527594
  C      -8.221201     -2.968963      5.977801
  C      -7.546989     -4.303281      6.339671
  C      -7.727718     -5.325109      5.220904
  C      -7.026914     -4.848464      3.923085
  C      -7.695588     -5.492714      2.666313
  C      -9.213906     -5.185638      2.518251
  C      -9.453759     -5.102231      1.007877
  C      -8.194588     -4.395833      0.500903
  C      -7.063521     -5.050763      1.314400
  C      -7.166120     -3.306252      3.837322
  C      -1.639764    -10.752114      8.638487
  C      -2.012081     -9.277423      8.777097
  C      -2.803858     -8.778310      7.558664
  N      -3.234771     -7.382841      7.566687
  C      -4.299563     -7.090492      8.534308
  C      -4.406341     -5.575408      8.746145
  C      -4.054616     -4.829743      7.461374
  C      -2.592817     -5.074576      6.979571
  C      -1.673623     -3.895186      7.380768
  C      -1.700425     -3.442157      8.851889
  C      -0.538190     -2.436420      8.947105
  C       0.476026     -2.863544      7.850554
  C      -0.165765     -4.070319      7.137645
  C      -2.154486     -6.410490      7.631959
  H      -0.527240      0.159611     -3.503929
  H      -1.859395     -0.920250     -3.961400
  H      -0.370110     -1.593567     -3.266992
  H      -2.346954      0.241196     -1.773242
  H      -0.862106     -0.424773     -1.083984
  H      -3.216385     -2.092316     -2.151224
  H      -1.728506     -2.754526     -1.453757
  H      -3.866005      0.060808      0.040095
  H      -4.858856     -1.161210     -0.795521
  H      -5.733430     -0.586675      1.506770
  H      -5.310756     -2.302402      1.363322
  H      -3.526430     -0.105914      2.547199
  H      -4.410699     -1.299983      3.503951
  H      -2.096701     -2.066828      4.447345
  H      -1.324738      0.250210      2.679270
  H      -1.804429      0.248645      4.379536
  H       0.809618      0.607698      3.779517
  H       0.418789     -0.557891      5.061420
  H       0.869073     -1.217171      2.093774
  H       1.791404     -1.875829      3.461012
  H      -0.110148     -3.135364      4.259995
  H      -0.338545     -3.302160      2.520777
  H      -1.282182     -2.556158      0.803742
  H      -1.613655     -0.842680      1.059106
  H      -9.743534      1.111639      4.272553
  H     -10.557217      0.270127      2.930663
  H     -11.456388      0.661420      4.413291
  H     -10.062275     -0.938603      5.730097
  H     -10.831823     -1.789252      4.381650
  H      -7.941924     -0.746548      4.431042
  H      -8.736598     -1.467209      3.012734
  H      -9.221331     -2.911676      6.428880
  H      -7.629218     -2.122098      6.396627
  H      -6.473618     -4.142926      6.505978
  H      -7.956244     -4.686616      7.285003
  H      -7.333261     -6.307092      5.521049
  H      -8.798640     -5.462431      5.017329
  H      -7.604603     -6.583865      2.754558
  H      -9.834608     -5.949561      3.004275
  H      -9.453179     -4.224634      2.991764
  H      -9.514017     -6.111519      0.572759
  H     -10.385555     -4.575969      0.751453
  H      -8.259681     -3.322297      0.736600
  H      -8.046171     -4.481904     -0.582542
  H      -6.209258     -4.376250      1.464470
  H      -6.677878     -5.928205      0.776859
  H      -6.262668     -2.816164      4.238705
  H      -7.239322     -2.999561      2.786306
  H      -2.538488    -11.381293      8.552032
  H      -1.066185    -11.107447      9.505698
  H      -1.027505    -10.924355      7.739826
  H      -2.602469     -9.129469      9.695013
  H      -1.098398     -8.671769      8.891493
  H      -2.189134     -8.935342      6.653712
  H      -3.706687     -9.400970      7.434315
  H      -4.127189     -7.585442      9.511538
  H      -5.245923     -7.492514      8.133174
  H      -3.746052     -5.256108      9.565125
  H      -5.428602     -5.316600      9.056969
  H      -4.734966     -5.189926      6.675670
  H      -4.238734     -3.753243      7.572981
  H      -2.021556     -3.039660      6.772511
  H      -1.507688     -4.303037      9.510945
  H      -2.661371     -3.005741      9.154549
  H      -0.904599     -1.418714      8.752266
  H      -0.090258     -2.424638      9.949649
  H       1.459506     -3.115802      8.268436
  H       0.637932     -2.043188      7.136972
  H       0.174668     -5.007298      7.604814
  H       0.104999     -4.117095      6.075701
  H      -1.833063     -6.186768      8.669009
  H      -1.270490     -6.844129      7.153011
  N      -4.290675     -2.843134      5.185496
  H      -4.526552     -2.030028      5.756509
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.176182111727
  N      -3.125492     -3.548307      2.608743
  C      -3.151391     -4.460916      1.452247
  C      -2.502736     -5.769947      1.840898
  N      -3.159932     -6.269519      3.061401
  C      -4.397032     -7.033249      2.798562
  C      -5.364041     -6.720191      3.926493
  N      -5.587246     -5.256421      3.958989
  Mo     -3.891146     -4.284482      4.277474
  N      -2.622111     -5.207763      5.475434
  C      -1.547553     -5.945965      4.799225
  C      -2.218391     -6.994386      3.936202
  H      -0.856552     -6.415008      5.505353
  H      -0.939108     -5.269790      4.178572
  H      -2.786160     -7.674343      4.583757
  H      -1.502946     -7.586723      3.340868
  H      -6.304511     -7.262872      3.781862
  H      -4.945744     -7.067738      4.886833
  H      -4.823879     -6.686841      1.850027
  H      -4.181865     -8.111541      2.714751
  H      -2.647209     -4.022667      0.589382
  H      -4.188024     -4.638016      1.124400
  H      -1.444995     -5.591731      2.071713
  H      -2.558804     -6.514501      1.029809
  C      -1.048809     -0.728213     -3.179606
  C      -1.690952     -0.610289     -1.795380
  C      -2.397156     -1.914753     -1.402488
  N      -3.045538     -1.953374     -0.093050
  C      -4.202319     -1.075291      0.041383
  C      -4.914636     -1.356994      1.354756
  C      -3.945876     -1.168733      2.514258
  C      -2.723732     -2.100414      2.402636
  C      -1.671697     -1.759864      3.500899
  C      -1.250123     -0.267977      3.617325
  C       0.240151     -0.302109      3.987997
  C       0.764279     -1.495364      3.183192
  C      -0.333985     -2.552798      3.380486
  C      -2.107016     -1.845046      1.010415
  C     -10.393665      0.403245      4.093743
  C     -10.036612     -0.970779      4.637837
  C      -8.686706     -1.455215      4.108604
  N      -8.349834     -2.811432      4.517984
  C      -8.208241     -2.940645      5.971607
  C      -7.557374     -4.282759      6.335595
  C      -7.749262     -5.303599      5.217528
  C      -7.038003     -4.841823      3.918532
  C      -7.712804     -5.483608      2.662218
  C      -9.217636     -5.139940      2.507625
  C      -9.446426     -5.098876      0.990020
  C      -8.172204     -4.426810      0.466453
  C      -7.061534     -5.074123      1.305800
  C      -7.160141     -3.298070      3.823486
  C      -1.582560    -10.757682      8.626090
  C      -1.961374     -9.284965      8.766984
  C      -2.771847     -8.793523      7.558247
  N      -3.212100     -7.401396      7.569542
  C      -4.266557     -7.115535      8.549875
  C      -4.380416     -5.601397      8.760260
  C      -4.049347     -4.856708      7.470127
  C      -2.591068     -5.089587      6.973373
  C      -1.679657     -3.902211      7.370366
  C      -1.751552     -3.414150      8.829392
  C      -0.586869     -2.409941      8.933921
  C       0.458180     -2.862608      7.872027
  C      -0.162495     -4.090335      7.177552
  C      -2.137685     -6.421690      7.623032
  H      -0.548458      0.205361     -3.466694
  H      -1.804063     -0.958940     -3.948765
  H      -0.293339     -1.533745     -3.208454
  H      -2.418154      0.220700     -1.782524
  H      -0.918601     -0.360473     -1.048212
  H      -3.166162     -2.150205     -2.156599
  H      -1.660733     -2.740336     -1.439419
  H      -3.924143      0.002756      0.016835
  H      -4.865600     -1.260995     -0.814413
  H      -5.777943     -0.681778      1.470544
  H      -5.300791     -2.389622      1.343639
  H      -3.583146     -0.127874      2.508650
  H      -4.444043     -1.322114      3.475678
  H      -2.152435     -2.039003      4.446844
  H      -1.364717      0.252609      2.655126
  H      -1.864071      0.277642      4.347166
  H       0.758363      0.643494      3.768337
  H       0.360740     -0.503890      5.064362
  H       0.838341     -1.216353      2.120595
  H       1.757082     -1.841893      3.504590
  H      -0.147640     -3.091978      4.319900
  H      -0.357926     -3.312708      2.586001
  H      -1.279585     -2.540010      0.818029
  H      -1.652264     -0.839576      1.068312
  H      -9.641334      1.146835      4.378154
  H     -10.450811      0.390282      2.998687
  H     -11.364599      0.747830      4.479216
  H     -10.025333     -0.931999      5.735390
  H     -10.806673     -1.700695      4.355819
  H      -7.890664     -0.733136      4.419760
  H      -8.710174     -1.441326      3.003481
  H      -9.207845     -2.864796      6.429710
  H      -7.597499     -2.101695      6.386032
  H      -6.483486     -4.137714      6.503672
  H      -7.976011     -4.657708      7.280523
  H      -7.370856     -6.289187      5.518745
  H      -8.821430     -5.426127      5.013375
  H      -7.654671     -6.578185      2.759004
  H      -9.861500     -5.873416      3.016155
  H      -9.427639     -4.153794      2.956374
  H      -9.525949     -6.124775      0.579881
  H     -10.363175     -4.562510      0.716301
  H      -8.219313     -3.339878      0.672015
  H      -8.018154     -4.552146     -0.618539
  H      -6.204852     -4.400924      1.452861
  H      -6.677988     -5.969111      0.786509
  H      -6.248148     -2.812410      4.219318
  H      -7.233536     -2.998753      2.766516
  H      -2.479293    -11.392131      8.552613
  H      -0.995796    -11.107801      9.486225
  H      -0.980823    -10.928591      7.719754
  H      -2.540853     -9.138367      9.692296
  H      -1.049209     -8.673885      8.868082
  H      -2.167292     -8.947847      6.645991
  H      -3.672194     -9.422607      7.446288
  H      -4.078172     -7.607073      9.525093
  H      -5.215579     -7.524681      8.161715
  H      -3.711734     -5.276161      9.570235
  H      -5.400922     -5.348625      9.083584
  H      -4.734846     -5.226412      6.693695
  H      -4.242511     -3.782731      7.580073
  H      -2.004514     -3.058112      6.728598
  H      -1.584694     -4.262141      9.515803
  H      -2.720972     -2.965694      9.091901
  H      -0.943187     -1.391800      8.708787
  H      -0.167362     -2.382709      9.948446
  H       1.433097     -3.101569      8.319349
  H       0.635207     -2.058204      7.137338
  H       0.160011     -5.017623      7.687802
  H       0.145545     -4.169421      6.123842
  H      -1.807905     -6.194856      8.657151
  H      -1.255489     -6.849889      7.136169
  N      -4.293437     -2.850579      5.169439
  H      -4.439700     -2.029443      5.769993
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.176923517103
  N      -3.121884     -3.537672      2.614010
  C      -3.141134     -4.451449      1.457623
  C      -2.491931     -5.760688      1.848324
  N      -3.149051     -6.263569      3.069510
  C      -4.385076     -7.030207      2.806981
  C      -5.352802     -6.717106      3.934781
  N      -5.577107     -5.253613      3.964186
  Mo     -3.884627     -4.275548      4.282612
  N      -2.617675     -5.202290      5.483743
  C      -1.538808     -5.936751      4.811210
  C      -2.205891     -6.986591      3.945770
  H      -0.847731     -6.403728      5.520229
  H      -0.930051     -5.258164      4.191856
  H      -2.772351     -7.669637      4.592965
  H      -1.487295     -7.575408      3.350648
  H      -6.293660     -7.261341      3.790030
  H      -4.934363     -7.062469      4.897043
  H      -4.812566     -6.686459      1.856812
  H      -4.168735     -8.108728      2.725671
  H      -2.630466     -4.014475      0.596000
  H      -4.176947     -4.628627      1.124280
  H      -1.433104     -5.581493      2.079439
  H      -2.546477     -6.503998      1.034758
  C      -1.079961     -0.738694     -3.202896
  C      -1.681070     -0.619089     -1.804714
  C      -2.425853     -1.902177     -1.404868
  N      -3.060148     -1.930787     -0.087834
  C      -4.197162     -1.030268      0.055772
  C      -4.907828     -1.310985      1.373794
  C      -3.930514     -1.150611      2.533016
  C      -2.715621     -2.091887      2.408398
  C      -1.650394     -1.764327      3.497949
  C      -1.224772     -0.276205      3.623359
  C       0.267738     -0.318255      3.979883
  C       0.782019     -1.504060      3.157864
  C      -0.317136     -2.558734      3.351798
  C      -2.106811     -1.841197      1.008627
  C     -10.448987      0.357328      4.027828
  C     -10.063410     -0.998252      4.617905
  C      -8.704873     -1.469727      4.106273
  N      -8.354827     -2.823662      4.520768
  C      -8.218203     -2.954659      5.972684
  C      -7.552330     -4.291336      6.338490
  C      -7.735406     -5.314753      5.221103
  C      -7.028758     -4.845110      3.923320
  C      -7.698966     -5.488027      2.666220
  C      -9.210300     -5.160526      2.512419
  C      -9.441450     -5.089027      0.999266
  C      -8.171452     -4.402710      0.489492
  C      -7.054525     -5.062414      1.313548
  C      -7.160308     -3.302055      3.832762
  C      -1.617125    -10.758060      8.634719
  C      -1.991052     -9.283742      8.774519
  C      -2.791946     -8.787584      7.560866
  N      -3.226213     -7.393150      7.570845
  C      -4.286314     -7.103127      8.544546
  C      -4.397526     -5.588278      8.754545
  C      -4.052541     -4.842905      7.467889
  C      -2.591402     -5.083401      6.980949
  C      -1.673888     -3.901958      7.381625
  C      -1.712470     -3.440581      8.850181
  C      -0.547983     -2.436694      8.949762
  C       0.473171     -2.868564      7.859913
  C      -0.163350     -4.080614      7.151055
  C      -2.147560     -6.418471      7.631305
  H      -0.546249      0.176892     -3.493069
  H      -1.861277     -0.922629     -3.955349
  H      -0.365640     -1.574236     -3.256433
  H      -2.372647      0.237368     -1.769149
  H      -0.882832     -0.409504     -1.075333
  H      -3.211512     -2.107264     -2.152004
  H      -1.718524     -2.750759     -1.450637
  H      -3.894199      0.041548      0.035585
  H      -4.870284     -1.194079     -0.800145
  H      -5.757628     -0.622420      1.498002
  H      -5.314863     -2.334762      1.357843
  H      -3.554604     -0.114575      2.537330
  H      -4.429147     -1.310589      3.497143
  H      -2.118738     -2.052289      4.448569
  H      -1.347259      0.253454      2.666156
  H      -1.829407      0.263744      4.364989
  H       0.785744      0.626722      3.763940
  H       0.397195     -0.529383      5.055064
  H       0.850045     -1.214554      2.095935
  H       1.775285     -1.857460      3.468714
  H      -0.124482     -3.114270      4.280995
  H      -0.350444     -3.303429      2.544117
  H      -1.287681     -2.549378      0.808465
  H      -1.634188     -0.840364      1.062567
  H      -9.707590      1.129528      4.284997
  H     -10.513627      0.309210      2.929952
  H     -11.423627      0.694035      4.406238
  H     -10.051882     -0.927449      5.716734
  H     -10.818872     -1.757772      4.357442
  H      -7.922185     -0.738093      4.423843
  H      -8.716705     -1.455740      3.003299
  H      -9.219260     -2.891028      6.423090
  H      -7.621512     -2.109751      6.390993
  H      -6.478820     -4.135465      6.506552
  H      -7.965851     -4.670487      7.283959
  H      -7.347115     -6.297855      5.523851
  H      -8.806541     -5.447246      5.015591
  H      -7.624786     -6.580949      2.759459
  H      -9.844094     -5.910914      3.003811
  H      -9.436209     -4.190280      2.978059
  H      -9.513709     -6.103221      0.571435
  H     -10.363720     -4.553029      0.735777
  H      -8.223131     -3.324187      0.715627
  H      -8.018620     -4.503288     -0.594356
  H      -6.195910     -4.393938      1.464178
  H      -6.674367     -5.948444      0.782549
  H      -6.254489     -2.813577      4.233718
  H      -7.231234     -2.999071      2.779199
  H      -2.515743    -11.388889      8.554995
  H      -1.037021    -11.111367      9.498384
  H      -1.010460    -10.930527      7.731948
  H      -2.575759     -9.135590      9.696354
  H      -1.077267     -8.676366      8.882150
  H      -2.182457     -8.943902      6.652045
  H      -3.694311     -9.412534      7.442719
  H      -4.105825     -7.595186      9.521412
  H      -5.233764     -7.509930      8.150517
  H      -3.735611     -5.265592      9.570844
  H      -5.419851     -5.332662      9.068596
  H      -4.734688     -5.206144      6.685006
  H      -4.239729     -3.767276      7.579208
  H      -2.015881     -3.048895      6.765172
  H      -1.528005     -4.299090      9.515741
  H      -2.675454     -2.999862      9.142407
  H      -0.910774     -1.417589      8.750500
  H      -0.106440     -2.424556      9.955223
  H       1.455659     -3.117005      8.283480
  H       0.637098     -2.051193      7.141722
  H       0.172505     -5.015532      7.628680
  H       0.116901     -4.135036      6.091091
  H      -1.822009     -6.193987      8.667119
  H      -1.264609     -6.850322      7.148547
  N      -4.288207     -2.848241      5.186423
  H      -4.497489     -2.035672      5.769379
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.176897760072
  N      -3.124774     -3.536647      2.608910
  C      -3.148334     -4.451403      1.452810
  C      -2.498073     -5.760198      1.843704
  N      -3.151934     -6.261924      3.067586
  C      -4.386597     -7.031643      2.808043
  C      -5.353556     -6.716722      3.935464
  N      -5.580106     -5.253346      3.958928
  Mo     -3.889632     -4.272319      4.277361
  N      -2.621749     -5.195314      5.479492
  C      -1.541936     -5.929864      4.808528
  C      -2.206706     -6.981842      3.944240
  H      -0.850927     -6.394918      5.518851
  H      -0.933578     -5.251439      4.189096
  H      -2.771039     -7.665716      4.592362
  H      -1.487070     -7.569196      3.349616
  H      -6.293529     -7.263216      3.793504
  H      -4.933521     -7.057626      4.899047
  H      -4.815280     -6.691506      1.856920
  H      -4.168622     -8.110093      2.730180
  H      -2.639434     -4.016014      0.589028
  H      -4.186125     -4.628444      1.122767
  H      -1.438193     -5.580689      2.071547
  H      -2.554971     -6.504353      1.030825
  C      -1.042107     -0.746737     -3.195670
  C      -1.663909     -0.619474     -1.803925
  C      -2.413175     -1.900815     -1.405858
  N      -3.049701     -1.927816     -0.090074
  C      -4.181154     -1.021225      0.052155
  C      -4.894034     -1.298156      1.369568
  C      -3.917283     -1.145997      2.529553
  C      -2.708872     -2.093475      2.405257
  C      -1.642896     -1.774855      3.495775
  C      -1.212119     -0.289282      3.629365
  C       0.278631     -0.339248      3.987717
  C       0.789722     -1.521152      3.159439
  C      -0.313373     -2.572031      3.344330
  C      -2.097027     -1.843712      1.007029
  C     -10.470658      0.341553      4.079082
  C     -10.079196     -1.018629      4.651479
  C      -8.721957     -1.481761      4.125793
  N      -8.365406     -2.836801      4.530116
  C      -8.224190     -2.977483      5.980574
  C      -7.556341     -4.315230      6.336246
  C      -7.738190     -5.329227      5.211881
  C      -7.032800     -4.848929      3.918038
  C      -7.698212     -5.489002      2.657477
  C      -9.213389     -5.174643      2.504481
  C      -9.446416     -5.096833      0.991770
  C      -8.182388     -4.395511      0.485924
  C      -7.057883     -5.049171      1.307770
  C      -7.170964     -3.306259      3.835299
  C      -1.629916    -10.744182      8.640175
  C      -2.002585     -9.269566      8.777563
  C      -2.800754     -8.773946      7.562226
  N      -3.232728     -7.378858      7.569603
  C      -4.292685     -7.085719      8.542301
  C      -4.399921     -5.570492      8.751118
  C      -4.054253     -4.827755      7.463556
  C      -2.594061     -5.071758      6.976128
  C      -1.674131     -3.890790      7.372450
  C      -1.703782     -3.431993      8.841910
  C      -0.539423     -2.427856      8.935892
  C       0.474924     -2.857423      7.838992
  C      -0.165475     -4.068422      7.131952
  C      -2.152586     -6.405886      7.629081
  H      -0.506230      0.168293     -3.484092
  H      -1.813968     -0.938034     -3.959489
  H      -0.322596     -1.580471     -3.234587
  H      -2.359036      0.236012     -1.782419
  H      -0.874533     -0.403882     -1.063218
  H      -3.197737     -2.103670     -2.154571
  H      -1.708161     -2.751133     -1.450162
  H      -3.872182      0.048666      0.031431
  H      -4.854299     -1.181001     -0.803729
  H      -5.737520     -0.603484      1.492832
  H      -5.309494     -2.318297      1.353441
  H      -3.534705     -0.112692      2.534906
  H      -4.417743     -1.304716      3.492891
  H      -2.111382     -2.067138      4.444750
  H      -1.330854      0.246098      2.675053
  H      -1.815407      0.248719      4.373003
  H       0.800348      0.604547      3.778438
  H       0.405005     -0.557519      5.061325
  H       0.861520     -1.225266      2.100097
  H       1.780090     -1.880385      3.469704
  H      -0.124689     -3.135502      4.268015
  H      -0.348458     -3.308686      2.531411
  H      -1.280746     -2.555203      0.807720
  H      -1.619923     -0.844626      1.062053
  H      -9.727918      1.110505      4.339858
  H     -10.542379      0.306290      2.981503
  H     -11.444273      0.672288      4.467724
  H     -10.060768     -0.960611      5.750674
  H     -10.835999     -1.774972      4.387467
  H      -7.937197     -0.750196      4.441572
  H      -8.743590     -1.460772      3.022121
  H      -9.224329     -2.917617      6.434112
  H      -7.626690     -2.135423      6.402413
  H      -6.483035     -4.159885      6.505573
  H      -7.969526     -4.701988      7.278055
  H      -7.348147     -6.313614      5.506911
  H      -8.809248     -5.461542      5.005828
  H      -7.613934     -6.581388      2.744629
  H      -9.840228     -5.933833      2.992296
  H      -9.448204     -4.209350      2.974188
  H      -9.509244     -6.109232      0.559581
  H     -10.374655     -4.568370      0.730112
  H      -8.243639     -3.318656      0.716584
  H      -8.029316     -4.488655     -0.597901
  H      -6.204719     -4.373053      1.461966
  H      -6.669007     -5.928457      0.773388
  H      -6.265127     -2.816324      4.235306
  H      -7.247066     -2.997784      2.783566
  H      -2.528785    -11.374226      8.559434
  H      -1.052025    -11.097100      9.505215
  H      -1.021686    -10.917992      7.739002
  H      -2.588643     -9.119991      9.698033
  H      -1.088579     -8.662947      8.885979
  H      -2.190256     -8.932408      6.654696
  H      -3.703815     -9.397552      7.443765
  H      -4.114096     -7.577683      9.519363
  H      -5.240940     -7.490094      8.147715
  H      -3.736314     -5.248438      9.566370
  H      -5.421374     -5.311873      9.065767
  H      -4.737587     -5.190852      6.681839
  H      -4.239094     -3.751717      7.573583
  H      -2.020294     -3.036987      6.759992
  H      -1.514703     -4.291285      9.504597
  H      -2.664900     -2.992554      9.140911
  H      -0.903828     -1.408956      8.740680
  H      -0.091810     -2.416956      9.938565
  H       1.459812     -3.106009      8.256029
  H       0.634171     -2.039022      7.121248
  H       0.173408     -5.003715      7.605470
  H       0.107901     -4.120837      6.070200
  H      -1.827784     -6.179761      8.664546
  H      -1.269883     -6.839834      7.147849
  N      -4.295978     -2.844635      5.180107
  H      -4.507257     -2.027110      5.756749
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.176927996389
  N      -3.119942     -3.536296      2.610966
  C      -3.142471     -4.451602      1.455350
  C      -2.492895     -5.760529      1.846957
  N      -3.147109     -6.261523      3.070984
  C      -4.382861     -7.029992      2.812303
  C      -5.348967     -6.714428      3.940676
  N      -5.574452     -5.250851      3.965163
  Mo     -3.882474     -4.271122      4.280802
  N      -2.614260     -5.194912      5.482674
  C      -1.535257     -5.930102      4.811246
  C      -2.201961     -6.981878      3.947552
  H      -0.843860     -6.395472      5.521135
  H      -0.926922     -5.252196      4.190721
  H      -2.766868     -7.664737      4.596504
  H      -1.483265     -7.570598      3.352573
  H      -6.289515     -7.260452      3.799321
  H      -4.928359     -7.056039      4.903760
  H      -4.811924     -6.689348      1.861487
  H      -4.165970     -8.108674      2.734005
  H      -2.632519     -4.016831      0.591788
  H      -4.179851     -4.628551      1.124251
  H      -1.432943     -5.581374      2.074919
  H      -2.549861     -6.505068      1.034240
  C      -1.071516     -0.750183     -3.208940
  C      -1.674700     -0.626359     -1.811756
  C      -2.418135     -1.908849     -1.408876
  N      -3.053515     -1.933964     -0.092352
  C      -4.190426     -1.032704      0.048194
  C      -4.902511     -1.309990      1.366205
  C      -3.926161     -1.149505      2.526269
  C      -2.711749     -2.091291      2.404057
  C      -1.647899     -1.763337      3.495126
  C      -1.223106     -0.275339      3.622357
  C       0.267830     -0.317530      3.984367
  C       0.785453     -1.502177      3.162824
  C      -0.313961     -2.557063      3.351058
  C      -2.101081     -1.842544      1.004651
  C     -10.460670      0.348884      4.051489
  C     -10.071035     -1.008382      4.634706
  C      -8.712230     -1.474589      4.118211
  N      -8.358307     -2.829145      4.527557
  C      -8.220745     -2.964932      5.978782
  C      -7.552658     -4.301620      6.340531
  C      -7.733025     -5.320813      5.219553
  C      -7.026833     -4.845019      3.923993
  C      -7.694490     -5.486791      2.664906
  C      -9.208831     -5.168349      2.512182
  C      -9.442323     -5.092802      0.999093
  C      -8.176418     -4.396554      0.490972
  C      -7.053665     -5.052194      1.313337
  C      -7.162454     -3.302130      3.837989
  C      -1.633348    -10.756817      8.626890
  C      -2.005351     -9.282135      8.768663
  C      -2.800115     -8.781397      7.552880
  N      -3.231344     -7.385875      7.564001
  C      -4.293870     -7.095326      8.534617
  C      -4.400677     -5.580372      8.748475
  C      -4.051237     -4.833140      7.464342
  C      -2.589998     -5.076682      6.979831
  C      -1.670838     -3.897404      7.382479
  C      -1.708547     -3.439290      8.851930
  C      -0.543156     -2.436747      8.953139
  C       0.477300     -2.867498      7.862396
  C      -0.160605     -4.077482      7.151420
  C      -2.150835     -6.413380      7.629751
  H      -0.539486      0.165172     -3.501488
  H      -1.851730     -0.938470     -3.961747
  H      -0.354821     -1.584561     -3.258868
  H      -2.368009      0.229328     -1.779705
  H      -0.877494     -0.413335     -1.081987
  H      -3.202956     -2.117072     -2.155973
  H      -1.709416     -2.756746     -1.451752
  H      -3.887133      0.038805      0.025713
  H      -4.862767     -1.198113     -0.807868
  H      -5.750742     -0.619436      1.488248
  H      -5.312056     -2.332673      1.351715
  H      -3.549393     -0.113825      2.529730
  H      -4.425844     -1.308256      3.490282
  H      -2.117348     -2.051752      4.445085
  H      -1.342227      0.254673      2.665011
  H      -1.830324      0.264213      4.362121
  H       0.786345      0.627585      3.771508
  H       0.393163     -0.529785      5.059806
  H       0.857724     -1.211480      2.101634
  H       1.777398     -1.855806      3.477037
  H      -0.124169     -3.114717      4.279432
  H      -0.344420     -3.299717      2.541502
  H      -1.281475     -2.550959      0.806588
  H      -1.628744     -0.841534      1.057313
  H      -9.719868      1.120857      4.310516
  H     -10.527763      0.306059      2.953643
  H     -11.435465      0.681798      4.433479
  H     -10.057254     -0.942935      5.733764
  H     -10.825813     -1.767786      4.372270
  H      -7.929729     -0.742566      4.436346
  H      -8.727437     -1.456557      3.015109
  H      -9.221735     -2.904206      6.429429
  H      -7.625194     -2.120646      6.399417
  H      -6.479543     -4.144874      6.510319
  H      -7.966424     -4.684950      7.283965
  H      -7.342685     -6.304195      5.519053
  H      -8.803890     -5.454804      5.012981
  H      -7.613273     -6.579259      2.754680
  H      -9.837687     -5.924840      3.001760
  H      -9.440614     -4.201349      2.980623
  H      -9.508530     -6.105885      0.568569
  H     -10.368972     -4.561927      0.737124
  H      -8.234194     -3.319129      0.719759
  H      -8.024187     -4.492366     -0.593094
  H      -6.198194     -4.378776      1.465521
  H      -6.668197     -5.933990      0.780223
  H      -6.257886     -2.812929      4.240440
  H      -7.234187     -2.995648      2.785752
  H      -2.532547    -11.385961      8.541415
  H      -1.057808    -11.113432      9.492238
  H      -1.022945    -10.927857      7.726627
  H      -2.593688     -9.135398      9.688160
  H      -1.091122     -8.676521      8.881772
  H      -2.187253     -8.937014      6.646423
  H      -3.703298     -9.404139      7.429569
  H      -4.118401     -7.591104      9.510617
  H      -5.241340     -7.497703      8.135637
  H      -3.738926     -5.261620      9.566805
  H      -5.422839     -5.322035      9.061267
  H      -4.732934     -5.192889      6.679541
  H      -4.235703     -3.757078      7.577699
  H      -2.011927     -3.042512      6.768054
  H      -1.524585     -4.299377      9.515560
  H      -2.671037     -2.998464      9.145257
  H      -0.905044     -1.417073      8.755750
  H      -0.101407     -2.426771      9.958486
  H       1.459499     -3.117754      8.285405
  H       0.641940     -2.048988      7.145722
  H       0.174243     -5.013610      7.627285
  H       0.119346     -4.130229      6.091308
  H      -1.828568     -6.191092      8.666966
  H      -1.267056     -6.846226      7.149435
  N      -4.286696     -2.842433      5.182378
  H      -4.496594     -2.025488      5.761344
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.176902685301
  N      -3.124417     -3.538983      2.611233
  C      -3.138558     -4.451478      1.454292
  C      -2.490447     -5.761040      1.845923
  N      -3.151412     -6.265615      3.063704
  C      -4.386834     -7.030714      2.796077
  C      -5.356760     -6.720809      3.922574
  N      -5.581422     -5.257757      3.956569
  Mo     -3.889736     -4.279124      4.277917
  N      -2.624026     -5.206061      5.479462
  C      -1.545119     -5.941630      4.807886
  C      -2.211753     -6.990690      3.941441
  H      -0.855348     -6.409269      5.517602
  H      -0.935019     -5.263605      4.189597
  H      -2.780799     -7.672634      4.587244
  H      -1.492900     -7.580821      3.347840
  H      -6.297244     -7.264056      3.773845
  H      -4.940582     -7.069434      4.884273
  H      -4.811938     -6.683955      1.846205
  H      -4.170645     -8.108874      2.711903
  H      -2.623959     -4.013498      0.596076
  H      -4.172128     -4.628368      1.115958
  H      -1.432893     -5.581736      2.081111
  H      -2.541620     -6.503292      1.031526
  C      -1.069105     -0.734000     -3.198255
  C      -1.669253     -0.616743     -1.799509
  C      -2.419103     -1.898647     -1.402866
  N      -3.055180     -1.927893     -0.086416
  C      -4.190102     -1.025100      0.056551
  C      -4.903385     -1.305835      1.373443
  C      -3.927372     -1.150444      2.534336
  C      -2.714520     -2.093609      2.409735
  C      -1.650444     -1.770517      3.501936
  C      -1.222037     -0.283514      3.632339
  C       0.268867     -0.330062      3.994427
  C       0.783831     -1.514081      3.170168
  C      -0.318408     -2.566817      3.356067
  C      -2.103011     -1.840766      1.011510
  C     -10.456805      0.349565      4.049488
  C     -10.068789     -1.007345      4.634126
  C      -8.711841     -1.476655      4.115834
  N      -8.359802     -2.831434      4.524802
  C      -8.219505     -2.966555      5.976068
  C      -7.554112     -4.304743      6.335971
  C      -7.739170     -5.323752      5.214970
  C      -7.033504     -4.849952      3.918034
  C      -7.703149     -5.490307      2.659608
  C      -9.213438     -5.160211      2.505633
  C      -9.442128     -5.083049      0.992760
  C      -8.170297     -4.398518      0.486301
  C      -7.056679     -5.063634      1.308397
  C      -7.166692     -3.306987      3.831808
  C      -1.619544    -10.748112      8.647398
  C      -1.990635     -9.272909      8.782953
  C      -2.796636     -8.781014      7.571163
  N      -3.228827     -7.386070      7.577484
  C      -4.284888     -7.090708      8.554599
  C      -4.393366     -5.575361      8.759245
  C      -4.052196     -4.836042      7.468110
  C      -2.593084     -5.080285      6.976157
  C      -1.672622     -3.898194      7.368018
  C      -1.708680     -3.427474      8.833985
  C      -0.541872     -2.425774      8.926089
  C       0.476264     -2.865777      7.836491
  C      -0.163208     -4.081347      7.136133
  C      -2.148384     -6.412959      7.629782
  H      -0.530998      0.180420     -3.485821
  H      -1.851353     -0.911946     -3.951117
  H      -0.359060     -1.572374     -3.254442
  H      -2.357213      0.242037     -1.761466
  H      -0.870050     -0.412211     -1.069753
  H      -3.204581     -2.099866     -2.151493
  H      -1.714622     -2.749272     -1.449228
  H      -3.884362      0.046173      0.037761
  H      -4.862464     -1.186457     -0.800475
  H      -5.750523     -0.614425      1.497460
  H      -5.314648     -2.328107      1.355363
  H      -3.548739     -0.115365      2.541213
  H      -4.427774     -1.311523      3.497329
  H      -2.121106     -2.060102      4.451109
  H      -1.339431      0.248723      2.675880
  H      -1.828364      0.256165      4.373148
  H       0.789862      0.614417      3.783820
  H       0.393363     -0.545215      5.069275
  H       0.856867     -1.221084      2.109720
  H       1.775095     -1.870751      3.483370
  H      -0.130149     -3.126786      4.282732
  H      -0.350663     -3.307330      2.545154
  H      -1.284057     -2.548832      0.811575
  H      -1.629635     -0.840119      1.067827
  H      -9.714597      1.121012      4.306207
  H     -10.525334      0.304589      2.951673
  H     -11.430279      0.684772      4.432513
  H     -10.053381     -0.939691      5.733220
  H     -10.824977     -1.766231      4.374070
  H      -7.928059     -0.745965      4.432632
  H      -8.728042     -1.459432      3.012948
  H      -9.219437     -2.903143      6.429591
  H      -7.620605     -2.123511      6.395066
  H      -6.480322     -4.150365      6.503085
  H      -7.966794     -4.686885      7.280656
  H      -7.351309     -6.308052      5.513423
  H      -8.810579     -5.454687      5.010319
  H      -7.630260     -6.583475      2.751177
  H      -9.848626     -5.911232      2.993381
  H      -9.438870     -4.191391      2.974972
  H      -9.516101     -6.095533      0.560977
  H     -10.362455     -4.544056      0.730773
  H      -8.219055     -3.320683      0.716212
  H      -8.016296     -4.496382     -0.597656
  H      -6.196770     -4.398286      1.461264
  H      -6.678554     -5.949373      0.774876
  H      -6.260074     -2.818772      4.231172
  H      -7.240945     -3.001557      2.779164
  H      -2.519560    -11.377890      8.574912
  H      -1.035735    -11.098393      9.509632
  H      -1.017469    -10.925420      7.742194
  H      -2.570750     -9.119872      9.707178
  H      -1.075347     -8.666507      8.883380
  H      -2.191599     -8.942200      6.659946
  H      -3.700545     -9.405009      7.460180
  H      -4.101332     -7.578900      9.532555
  H      -5.234445     -7.497546      8.165990
  H      -3.727865     -5.250160      9.571654
  H      -5.414327     -5.317169      9.076491
  H      -4.737905     -5.201668      6.689420
  H      -4.237578     -3.760079      7.575905
  H      -2.013584     -3.048571      6.746764
  H      -1.525753     -4.282052      9.504641
  H      -2.670266     -2.982738      9.124585
  H      -0.902500     -1.407155      8.722311
  H      -0.098703     -2.409150      9.930630
  H       1.459061     -3.112530      8.259411
  H       0.639661     -2.053238      7.112852
  H       0.171328     -5.013757      7.619110
  H       0.115338     -4.143226      6.075863
  H      -1.818583     -6.184743      8.663455
  H      -1.267873     -6.848011      7.145028
  N      -4.293978     -2.852775      5.183029
  H      -4.508614     -2.045522      5.769484
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.176931086839
  N      -3.121279     -3.536897      2.611529
  C      -3.140485     -4.451457      1.455683
  C      -2.491005     -5.760282      1.847641
  N      -3.147152     -6.262439      3.069813
  C      -4.382768     -7.030159      2.808597
  C      -5.350160     -6.716528      3.936396
  N      -5.575588     -5.253140      3.964038
  Mo     -3.883837     -4.273404      4.280819
  N      -2.616082     -5.197992      5.482569
  C      -1.536796     -5.932635      4.811109
  C      -2.203201     -6.983815      3.946666
  H      -0.845520     -6.398398      5.520823
  H      -0.928369     -5.254350      4.191115
  H      -2.768966     -7.666599      4.594776
  H      -1.484304     -7.572684      3.352024
  H      -6.290593     -7.261897      3.792673
  H      -4.930861     -7.060356      4.899021
  H      -4.810752     -6.687785      1.858036
  H      -4.165888     -8.108683      2.728537
  H      -2.628812     -4.015642      0.593774
  H      -4.176479     -4.628823      1.121961
  H      -1.431891     -5.580680      2.077855
  H      -2.545856     -6.504239      1.034511
  C      -1.067663     -0.747099     -3.202948
  C      -1.677298     -0.623746     -1.807343
  C      -2.422303     -1.906600     -1.406938
  N      -3.057763     -1.933600     -0.090589
  C      -4.194787     -1.033046      0.050643
  C      -4.906035     -1.311351      1.368642
  C      -3.929511     -1.150365      2.528049
  C      -2.714825     -2.091380      2.405268
  C      -1.650551     -1.763128      3.495122
  C      -1.225342     -0.275144      3.620958
  C       0.265838     -0.317551      3.981830
  C       0.782374     -1.502659      3.160545
  C      -0.317353     -2.557235      3.350202
  C      -2.105196     -1.841696      1.005991
  C     -10.454848      0.351454      4.045685
  C     -10.067183     -1.005462      4.631143
  C      -8.708810     -1.473895      4.116223
  N      -8.356585     -2.828547      4.526648
  C      -8.218489     -2.963001      5.978111
  C      -7.551749     -4.300235      6.340418
  C      -7.733942     -5.320442      5.220151
  C      -7.027728     -4.846441      3.923668
  C      -7.696268     -5.487937      2.664908
  C      -9.209220     -5.165117      2.511384
  C      -9.440792     -5.087821      0.998418
  C      -8.172379     -4.395944      0.491643
  C      -7.053217     -5.056170      1.313640
  C      -7.161644     -3.303400      3.836760
  C      -1.628924    -10.755952      8.632088
  C      -2.001503     -9.281384      8.772386
  C      -2.798333     -8.782881      7.557085
  N      -3.230400     -7.387737      7.566959
  C      -4.292146     -7.096767      8.538455
  C      -4.400256     -5.581904      8.750399
  C      -4.052035     -4.835865      7.465140
  C      -2.590966     -5.078870      6.979664
  C      -1.672134     -3.898820      7.380642
  C      -1.708427     -3.439919      8.849977
  C      -0.543066     -2.437239      8.949880
  C       0.475901     -2.867472      7.857533
  C      -0.162234     -4.077991      7.147705
  C      -2.150381     -6.414659      7.630421
  H      -0.533604      0.168391     -3.493008
  H      -1.845127     -0.935068     -3.959958
  H      -0.350583     -1.581504     -3.250025
  H      -2.371497      0.231537     -1.778138
  H      -0.882797     -0.410066     -1.073551
  H      -3.207051     -2.112807     -2.154654
  H      -1.714669     -2.754992     -1.450994
  H      -3.892032      0.038701      0.028464
  H      -4.867272     -1.198464     -0.805070
  H      -5.754627     -0.621468      1.491244
  H      -5.314721     -2.334386      1.354049
  H      -3.553433     -0.114434      2.531321
  H      -4.428550     -1.309552      3.491987
  H      -2.119248     -2.051084      4.445378
  H      -1.344987      0.254336      2.663299
  H      -1.831876      0.265017      4.360715
  H       0.784565      0.627401      3.768059
  H       0.391922     -0.529485      5.057244
  H       0.853970     -1.212327      2.099146
  H       1.774464     -1.856416      3.474132
  H      -0.127145     -3.114752      4.278440
  H      -0.349055     -3.300007      2.541086
  H      -1.285231     -2.549276      0.807428
  H      -1.633675     -0.840209      1.058814
  H      -9.713755      1.123255      4.304278
  H     -10.520860      0.306851      2.947876
  H     -11.429418      0.685955      4.426258
  H     -10.054256     -0.938168      5.730094
  H     -10.822282     -1.764698      4.369218
  H      -7.926085     -0.742425      4.434439
  H      -8.722852     -1.456835      3.013241
  H      -9.219146     -2.900750      6.429474
  H      -7.621633     -2.118834      6.397667
  H      -6.478331     -4.144327      6.509207
  H      -7.965237     -4.682306      7.284726
  H      -7.344641     -6.304018      5.520208
  H      -8.805007     -5.453460      5.014260
  H      -7.618047     -6.580661      2.755555
  H      -9.840501     -5.919972      2.999624
  H      -9.438803     -4.197811      2.980694
  H      -9.510010     -6.100327      0.566846
  H     -10.365029     -4.553543      0.736515
  H      -8.226389     -3.318573      0.721519
  H      -8.019467     -4.491695     -0.592329
  H      -6.195572     -4.386360      1.466303
  H      -6.671052     -5.939443      0.780149
  H      -6.256307     -2.814638      4.238396
  H      -7.233608     -2.997813      2.784089
  H      -2.527936    -11.385653      8.548989
  H      -1.051825    -11.110962      9.497030
  H      -1.019838    -10.927999      7.731015
  H      -2.588558     -9.133624      9.692646
  H      -1.087412     -8.675183      8.883193
  H      -2.186648     -8.939368      6.649891
  H      -3.701300     -9.406297      7.435986
  H      -4.115258     -7.590950      9.514940
  H      -5.239595     -7.500482      8.141176
  H      -3.738681     -5.261595      9.568026
  H      -5.422457     -5.324319      9.063332
  H      -4.733995     -5.196854      6.681193
  H      -4.237182     -3.759952      7.577419
  H      -2.014518     -3.044638      6.766143
  H      -1.523868     -4.299657      9.513771
  H      -2.670649     -2.999063      9.144030
  H      -0.905313     -1.417530      8.753447
  H      -0.099896     -2.427573      9.954635
  H       1.459044     -3.116787      8.278954
  H       0.638678     -2.049006      7.140389
  H       0.173715     -5.013701      7.623313
  H       0.116284     -4.130855      6.087299
  H      -1.827059     -6.191231      8.667095
  H      -1.266939     -6.847530      7.149544
  N      -4.288117     -2.845418      5.183708
  H      -4.498935     -2.031885      5.764974
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.176921953901
  N      -3.121375     -3.538031      2.609356
  C      -3.143458     -4.453247      1.453511
  C      -2.495067     -5.762669      1.845491
  N      -3.150276     -6.263343      3.069015
  C      -4.386152     -7.031219      2.809485
  C      -5.352630     -6.715589      3.937406
  N      -5.577719     -5.251980      3.962212
  Mo     -3.885568     -4.272829      4.278436
  N      -2.617643     -5.196391      5.480377
  C      -1.539005     -5.932633      4.809310
  C      -2.206090     -6.984275      3.945965
  H      -0.848082     -6.398089      5.519460
  H      -0.930204     -5.255366      4.188773
  H      -2.771702     -7.666439      4.594951
  H      -1.487696     -7.573636      3.351444
  H      -6.293296     -7.261100      3.795318
  H      -4.932724     -7.057631      4.900631
  H      -4.814517     -6.690194      1.858538
  H      -4.169662     -8.109925      2.731084
  H      -2.632129     -4.018909      0.590723
  H      -4.180548     -4.629332      1.121109
  H      -1.435108     -5.584250      2.074092
  H      -2.552044     -6.507080      1.032691
  C      -1.067008     -0.746325     -3.209231
  C      -1.665234     -0.624917     -1.810482
  C      -2.412155     -1.906180     -1.409274
  N      -3.048682     -1.931561     -0.093017
  C      -4.183868     -1.028206      0.047251
  C      -4.898358     -1.306282      1.364258
  C      -3.923068     -1.149746      2.526014
  C      -2.710151     -2.093479      2.404157
  C      -1.646870     -1.768709      3.496915
  C      -1.220374     -0.281494      3.627585
  C       0.269719     -0.326535      3.992176
  C       0.787397     -1.509821      3.168711
  C      -0.313746     -2.563472      3.352244
  C      -2.096965     -1.843873      1.005529
  C     -10.467319      0.345043      4.068624
  C     -10.076158     -1.013719      4.645998
  C      -8.718656     -1.478318      4.123261
  N      -8.363196     -2.833345      4.529140
  C      -8.224372     -2.972375      5.979898
  C      -7.556953     -4.310040      6.337926
  C      -7.737076     -5.325530      5.214109
  C      -7.030182     -4.846357      3.920559
  C      -7.695853     -5.486335      2.659814
  C      -9.210097     -5.168748      2.506119
  C      -9.441895     -5.090398      0.992981
  C      -8.176011     -4.392399      0.487502
  C      -7.053917     -5.048800      1.309942
  C      -7.167300     -3.303603      3.837517
  C      -1.630776    -10.750169      8.634721
  C      -2.002251     -9.275210      8.773826
  C      -2.800388     -8.777724      7.559028
  N      -3.231448     -7.382211      7.567836
  C      -4.291859     -7.089274      8.540352
  C      -4.398081     -5.574063      8.751066
  C      -4.051235     -4.830048      7.464394
  C      -2.590880     -5.074661      6.977395
  C      -1.670762     -3.894614      7.376049
  C      -1.707576     -3.432890      8.844528
  C      -0.541373     -2.430940      8.942820
  C       0.477910     -2.864233      7.851658
  C      -0.160726     -4.076016      7.144318
  C      -2.150541     -6.409939      7.629014
  H      -0.532434      0.167950     -3.500753
  H      -1.849824     -0.929121     -3.959866
  H      -0.354262     -1.583196     -3.263530
  H      -2.354784      0.233112     -1.774178
  H      -0.865423     -0.417266     -1.082773
  H      -3.197061     -2.111602     -2.157250
  H      -1.705403     -2.755650     -1.452489
  H      -3.878026      0.042723      0.026635
  H      -4.855596     -1.190809     -0.810183
  H      -5.745058     -0.614025      1.486237
  H      -5.310541     -2.327952      1.347698
  H      -3.544093     -0.114920      2.531316
  H      -4.424571     -1.309049      3.489344
  H      -2.117534     -2.058608      4.446039
  H      -1.336865      0.250442      2.670955
  H      -1.828253      0.257539      4.367361
  H       0.789881      0.618238      3.782553
  H       0.392601     -0.541455      5.067249
  H       0.862273     -1.216751      2.108461
  H       1.778175     -1.865515      3.483839
  H      -0.126318     -3.124020      4.278840
  H      -0.343945     -3.303285      2.540565
  H      -1.278287     -2.553780      0.807813
  H      -1.622269     -0.843733      1.059964
  H      -9.724832      1.115445      4.327305
  H     -10.538531      0.305855      2.970832
  H     -11.440946      0.677031      4.455625
  H     -10.058859     -0.951943      5.745216
  H     -10.832273     -1.771657      4.383509
  H      -7.934527     -0.746773      4.439712
  H      -8.738354     -1.458413      3.019820
  H      -9.225024     -2.911915      6.431704
  H      -7.627697     -2.129692      6.401720
  H      -6.483925     -4.154306      6.508603
  H      -7.971340     -4.695891      7.279730
  H      -7.347208     -6.309692      5.510691
  H      -8.807778     -5.458411      5.006701
  H      -7.613698     -6.578860      2.747741
  H      -9.838745     -5.926764      2.993432
  H      -9.443203     -4.202886      2.976344
  H      -9.506930     -6.102823      0.560407
  H     -10.368524     -4.559635      0.731087
  H      -8.234507     -3.315160      0.717998
  H      -8.022491     -4.486465     -0.596538
  H      -6.199294     -4.374936      1.464432
  H      -6.666954     -5.929409      0.775732
  H      -6.262753     -2.814163      4.240036
  H      -7.240328     -2.995260      2.785838
  H      -2.530319    -11.379430      8.553547
  H      -1.052789    -11.104451      9.499301
  H      -1.022920    -10.923676      7.733060
  H      -2.588011     -9.125964      9.694709
  H      -1.087575     -8.669435      8.882674
  H      -2.190008     -8.935831      6.651191
  H      -3.704020     -9.400611      7.439947
  H      -4.114341     -7.582733      9.516965
  H      -5.240269     -7.492312      8.144452
  H      -3.734643     -5.253405      9.567224
  H      -5.419597     -5.314950      9.065493
  H      -4.734645     -5.191856      6.681938
  H      -4.235563     -3.753887      7.575571
  H      -2.011808     -3.041050      6.759726
  H      -1.524120     -4.291577      9.510086
  H      -2.669655     -2.990672      9.137309
  H      -0.902594     -1.411238      8.744227
  H      -0.098820     -2.419733      9.947728
  H       1.460646     -3.113302      8.273929
  H       0.641595     -2.047352      7.132702
  H       0.173933     -5.011123      7.622602
  H       0.118738     -4.131707      6.084018
  H      -1.825928     -6.185423      8.665001
  H      -1.267921     -6.844085      7.147603
  N      -4.289722     -2.844152      5.179900
  H      -4.495895     -2.024438      5.757354
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.176934414155
  N      -3.120708     -3.537005      2.610717
  C      -3.139922     -4.451658      1.454805
  C      -2.490934     -5.760663      1.847079
  N      -3.147452     -6.262574      3.069139
  C      -4.383015     -7.030172      2.807610
  C      -5.350568     -6.716417      3.935169
  N      -5.576023     -5.253038      3.962513
  Mo     -3.884321     -4.273320      4.279644
  N      -2.616981     -5.197751      5.481805
  C      -1.537713     -5.932971      4.810816
  C      -2.204009     -6.984115      3.946327
  H      -0.846885     -6.398780      5.520869
  H      -0.928832     -5.255030      4.191021
  H      -2.770134     -7.666670      4.594333
  H      -1.485074     -7.573179      3.351998
  H      -6.290963     -7.261775      3.791278
  H      -4.931474     -7.060086      4.897975
  H      -4.810703     -6.687799      1.856926
  H      -4.166235     -8.108704      2.727683
  H      -2.627597     -4.016306      0.593147
  H      -4.175919     -4.628622      1.120605
  H      -1.431766     -5.581349      2.077487
  H      -2.545830     -6.504644      1.033939
  C      -1.070371     -0.747585     -3.206171
  C      -1.674875     -0.624508     -1.809072
  C      -2.419602     -1.906941     -1.407425
  N      -3.054826     -1.932905     -0.090834
  C      -4.191420     -1.031598      0.050239
  C      -4.903218     -1.309448      1.368245
  C      -3.926686     -1.149844      2.528065
  C      -2.712586     -2.091725      2.405195
  C      -1.648455     -1.764796      3.496001
  C      -1.222431     -0.277169      3.623441
  C       0.268251     -0.320930      3.986247
  C       0.785228     -1.505599      3.164396
  C      -0.315414     -2.559558      3.351355
  C      -2.102217     -1.841690      1.006010
  C     -10.459456      0.348375      4.055269
  C     -10.070491     -1.009384      4.637392
  C      -8.712366     -1.476146      4.119646
  N      -8.358934     -2.831105      4.527773
  C      -8.220732     -2.967867      5.978940
  C      -7.553673     -4.305381      6.339109
  C      -7.734901     -5.323384      5.217020
  C      -7.028347     -4.846833      3.921827
  C      -7.695796     -5.487329      2.662028
  C      -9.209083     -5.166006      2.508515
  C      -9.440488     -5.087431      0.995431
  C      -8.172661     -4.393576      0.489508
  C      -7.052887     -5.053265      1.311386
  C      -7.163536     -3.303865      3.837110
  C      -1.631579    -10.753538      8.634390
  C      -2.003112     -9.278636      8.773861
  C      -2.800405     -8.780580      7.558713
  N      -3.231650     -7.385171      7.567882
  C      -4.292777     -7.092918      8.539768
  C      -4.399706     -5.577885      8.750948
  C      -4.051866     -4.833021      7.464946
  C      -2.591173     -5.077151      6.978812
  C      -1.671511     -3.897227      7.378444
  C      -1.707562     -3.436817      8.847350
  C      -0.541588     -2.434784      8.946290
  C       0.476864     -2.866384      7.853989
  C      -0.161767     -4.077540      7.145660
  C      -2.150992     -6.412707      7.630161
  H      -0.536887      0.167591     -3.497485
  H      -1.850236     -0.934460     -3.960139
  H      -0.354393     -1.582565     -3.256133
  H      -2.367816      0.231485     -1.777047
  H      -0.878024     -0.412328     -1.078211
  H      -3.204638     -2.113717     -2.154705
  H      -1.711782     -2.755370     -1.451160
  H      -3.887913      0.039941      0.028094
  H      -4.863948     -1.196572     -0.805693
  H      -5.751058     -0.618622      1.490851
  H      -5.313203     -2.331972      1.353307
  H      -3.549651     -0.114259      2.531841
  H      -4.426166     -1.309046      3.491965
  H      -2.117923     -2.053132      4.445950
  H      -1.340397      0.253049      2.665990
  H      -1.829606      0.262925      4.362904
  H       0.787866      0.623810      3.774148
  H       0.392693     -0.533917      5.061623
  H       0.858575     -1.214332      2.103415
  H       1.776662     -1.860329      3.478978
  H      -0.126607     -3.118436      4.278954
  H      -0.346586     -3.301120      2.541113
  H      -1.282307     -2.549408      0.807421
  H      -1.630387     -0.840366      1.059281
  H      -9.718038      1.119656      4.314299
  H     -10.527112      0.306075      2.957469
  H     -11.433760      0.681750      4.438082
  H     -10.056153     -0.944413      5.736457
  H     -10.825811     -1.768153      4.374905
  H      -7.929284     -0.744801      4.437703
  H      -8.728258     -1.457539      3.016563
  H      -9.221443     -2.906557      6.430391
  H      -7.624061     -2.124378      6.399761
  H      -6.480431     -4.149495      6.508746
  H      -7.967539     -4.689320      7.282320
  H      -7.345346     -6.307273      5.515394
  H      -8.805805     -5.456392      5.010395
  H      -7.616404     -6.580035      2.751403
  H      -9.839660     -5.922160      2.995922
  H      -9.439752     -4.199405      2.978800
  H      -9.508570     -6.099687      0.562850
  H     -10.365298     -4.553940      0.733813
  H      -8.227781     -3.316299      0.720168
  H      -8.019445     -4.488319     -0.594614
  H      -6.196033     -4.382458      1.465030
  H      -6.669405     -5.935560      0.777189
  H      -6.258580     -2.814994      4.239422
  H      -7.235764     -2.996765      2.784941
  H      -2.531075    -11.382726      8.552343
  H      -1.054167    -11.108243      9.499215
  H      -1.023154    -10.926666      7.733046
  H      -2.589489     -9.129789      9.694408
  H      -1.088523     -8.672938      8.883596
  H      -2.189350     -8.938113      6.651247
  H      -3.703835     -9.403540      7.438640
  H      -4.115780     -7.586665      9.516391
  H      -5.240729     -7.496142      8.143133
  H      -3.737282     -5.257463      9.567912
  H      -5.421566     -5.319359      9.064489
  H      -4.734511     -5.194319      6.681695
  H      -4.236398     -3.756960      7.576569
  H      -2.013348     -3.043475      6.763108
  H      -1.523603     -4.295964      9.511994
  H      -2.669507     -2.995093      9.140944
  H      -0.903177     -1.415038      8.749316
  H      -0.098243     -2.424726      9.950911
  H       1.460060     -3.115342      8.275257
  H       0.639482     -2.048756      7.135928
  H       0.173666     -5.012809      7.622460
  H       0.116749     -4.131900      6.085270
  H      -1.827037     -6.188734      8.666492
  H      -1.268025     -6.846435      7.149090
  N      -4.288517     -2.845194      5.182295
  H      -4.498941     -2.031037      5.763217
139
Coordinates from ORCA-job /scratch/magstr/orcajob__5679019-CKHl/orca E -6291.176932408616
  N      -3.122032     -3.538211      2.610218
  C      -3.141406     -4.453018      1.454393
  C      -2.492666     -5.762126      1.846727
  N      -3.148884     -6.263614      3.069172
  C      -4.384917     -7.030844      2.808421
  C      -5.351740     -6.716793      3.936616
  N      -5.576791     -5.253321      3.964160
  Mo     -3.884536     -4.274115      4.279725
  N      -2.616383     -5.198272      5.481255
  C      -1.537727     -5.933935      4.809726
  C      -2.205081     -6.985209      3.946003
  H      -0.846499     -6.399692      5.519454
  H      -0.929104     -5.256318      4.189183
  H      -2.771085     -7.667328      4.594692
  H      -1.486776     -7.574782      3.351317
  H      -6.292375     -7.261990      3.793334
  H      -4.932124     -7.060563      4.899167
  H      -4.813069     -6.688319      1.857979
  H      -4.168541     -8.109451      2.728339
  H      -2.628949     -4.017891      0.592640
  H      -4.177428     -4.629814      1.120162
  H      -1.433319     -5.583064      2.076727
  H      -2.548054     -6.506287      1.033733
  C      -1.063940     -0.744619     -3.203222
  C      -1.671472     -0.623314     -1.806889
  C      -2.418264     -1.905933     -1.408059
  N      -3.055084     -1.933537     -0.092206
  C      -4.191902     -1.032748      0.048156
  C      -4.904916     -1.311890      1.365271
  C      -3.929727     -1.151768      2.526004
  C      -2.715016     -2.092761      2.404303
  C      -1.652090     -1.764854      3.495685
  C      -1.227420     -0.276844      3.623399
  C       0.263025     -0.319358      3.986991
  C       0.781398     -1.503525      3.165508
  C      -0.318469     -2.558424      3.351855
  C      -2.103563     -1.842681      1.005678
  C     -10.458592      0.349579      4.049092
  C     -10.069387     -1.006925      4.634697
  C      -8.711515     -1.474909      4.117903
  N      -8.358447     -2.829541      4.527782
  C      -8.219892     -2.964429      5.979070
  C      -7.553154     -4.301855      6.340653
  C      -7.735095     -5.321310      5.219786
  C      -7.028858     -4.846513      3.923793
  C      -7.696900     -5.487599      2.664646
  C      -9.209908     -5.165100      2.510930
  C      -9.441032     -5.086047      0.998032
  C      -8.172552     -4.393679      0.492379
  C      -7.053663     -5.054951      1.313892
  C      -7.163311     -3.303534      3.837696
  C      -1.627946    -10.754172      8.632994
  C      -2.000069     -9.279444      8.772690
  C      -2.798164     -8.781714      7.557902
  N      -3.229898     -7.386460      7.567256
  C      -4.290836     -7.094572      8.539571
  C      -4.398266     -5.579612      8.750968
  C      -4.050967     -4.834493      7.464916
  C      -2.590274     -5.078165      6.978342
  C      -1.670750     -3.898101      7.378053
  C      -1.708178     -3.436934      8.846742
  C      -0.541773     -2.435285      8.946310
  C       0.477666     -2.867626      7.854916
  C      -0.160624     -4.079021      7.146685
  C      -2.149479     -6.413714      7.629258
  H      -0.528362      0.170534     -3.492118
  H      -1.842517     -0.929346     -3.959488
  H      -0.348998     -1.580278     -3.252761
  H      -2.363820      0.233024     -1.775334
  H      -0.875884     -0.412550     -1.073783
  H      -3.202555     -2.110779     -2.156781
  H      -1.711451     -2.754915     -1.452041
  H      -3.888601      0.038967      0.027000
  H      -4.863442     -1.197344     -0.808618
  H      -5.753441     -0.621949      1.487300
  H      -5.313956     -2.334858      1.349543
  H      -3.553349     -0.115950      2.530166
  H      -4.430108     -1.311435      3.489333
  H      -2.121924     -2.053710      4.445235
  H      -1.345269      0.253412      2.665956
  H      -1.835447      0.262640      4.362505
  H       0.782002      0.625841      3.775169
  H       0.387018     -0.532326      5.062373
  H       0.855193     -1.212112      2.104647
  H       1.772863     -1.857428      3.480644
  H      -0.129827     -3.117133      4.279465
  H      -0.348652     -3.299976      2.541761
  H      -1.283574     -2.550559      0.807966
  H      -1.631440     -0.841349      1.059323
  H      -9.717152      1.121848      4.305899
  H     -10.526699      0.304340      2.951285
  H     -11.432642      0.683893      4.431373
  H     -10.054783     -0.939080      5.733700
  H     -10.824618     -1.766714      4.374267
  H      -7.928485     -0.743286      4.435141
  H      -8.727118     -1.457772      3.014889
  H      -9.220338     -2.902137      6.430760
  H      -7.622819     -2.120555      6.398600
  H      -6.479797     -4.146055      6.509698
  H      -7.966752     -4.684512      7.284548
  H      -7.345713     -6.305007      5.519251
  H      -8.806047     -5.454262      5.013674
  H      -7.618206     -6.580278      2.754856
  H      -9.840993     -5.920787      2.997996
  H      -9.440049     -4.198493      2.981345
  H      -9.510018     -6.098035      0.565335
  H     -10.365226     -4.551512      0.736450
  H      -8.226475     -3.316568      0.723344
  H      -8.019397     -4.488261     -0.591571
  H      -6.195864     -4.385594      1.467213
  H      -6.671652     -5.937883      0.779777
  H      -6.258340     -2.814640      4.239689
  H      -7.235290     -2.997445      2.785286
  H      -2.527216    -11.383735      8.551379
  H      -1.049934    -11.108628      9.497540
  H      -1.019888    -10.927043      7.731317
  H      -2.586075     -9.130848      9.693554
  H      -1.085678     -8.673377      8.882003
  H      -2.187464     -8.939082      6.650120
  H      -3.701449     -9.404980      7.438274
  H      -4.113368     -7.588359      9.516096
  H      -5.238795     -7.498044      8.143200
  H      -3.735812     -5.259047      9.567871
  H      -5.420166     -5.321480      9.064751
  H      -4.733810     -5.195881      6.681781
  H      -4.235835     -3.758491      7.576721
  H      -2.011795     -3.044457      6.761849
  H      -1.525353     -4.296000      9.512021
  H      -2.670338     -2.994581      9.139178
  H      -0.902753     -1.415235      8.748745
  H      -0.099340     -2.425261      9.951349
  H       1.460558     -3.116683      8.277039
  H       0.641067     -2.050210      7.136458
  H       0.174111     -5.014353      7.624435
  H       0.119053     -4.133975      6.086457
  H      -1.825113     -6.189880      8.665523
  H      -1.266603     -6.847159      7.147718
  N      -4.287885     -2.845691      5.182019
  H      -4.494935     -2.029332      5.762152
