81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661777-3YsL/orca E -5708.419497311223
  N      -2.590050     -3.532472      2.925400
  C      -1.855529     -4.295307      1.934789
  C      -2.071420     -5.791506      2.187148
  N      -3.473787     -6.040759      2.548703
  C      -4.321478     -6.077487      1.348518
  C      -5.753376     -5.680229      1.714857
  N      -5.717495     -4.563789      2.640725
  Mo     -4.109677     -4.443124      3.819017
  N      -3.888338     -5.844172      5.309665
  C      -3.189441     -7.009415      4.798166
  C      -3.614949     -7.262154      3.348487
  H      -3.424053     -7.913523      5.379509
  H      -2.092022     -6.869967      4.839918
  H      -4.674486     -7.528071      3.362755
  H      -3.039870     -8.092138      2.921275
  H      -6.302760     -5.415975      0.797743
  H      -6.275280     -6.545974      2.159984
  H      -3.932833     -5.332334      0.649883
  H      -4.298220     -7.062886      0.870353
  H      -0.776500     -4.082963      1.974127
  H      -2.197725     -4.028797      0.916198
  H      -1.447251     -6.083292      3.034323
  H      -1.770684     -6.379904      1.313078
  C      -5.745560     -0.446101      1.356474
  C      -4.308193     -0.945223      1.399301
  N      -4.014100     -1.669264      2.633591
  C      -2.614023     -2.120607      2.709922
  C      -1.886870     -1.315485      3.829500
  C      -0.383871     -1.236463      3.613171
  F       0.151944     -2.510538      3.645250
  C      -7.470065     -0.714825      4.694071
  C      -7.920516     -2.049541      4.111399
  N      -6.807228     -2.722221      3.471190
  C      -7.006838     -4.067889      2.998402
  C      -7.647846     -5.006472      4.085859
  C      -6.683296     -4.955544      5.235601
  F      -6.550996     -6.170018      5.897663
  C      -0.513044     -3.465071      7.504237
  C      -0.941322     -4.301945      6.294428
  N      -2.373703     -4.184844      6.015097
  C      -3.324761     -5.235295      6.480614
  C      -2.790739     -6.206091      7.551047
  C      -3.952391     -6.964878      8.182489
  F      -3.468597     -7.981543      8.961727
  H      -5.966398     -0.049448      0.371020
  H      -5.887003      0.342024      2.090349
  H      -6.427595     -1.260501      1.587425
  H      -3.628043     -0.088192      1.331048
  H      -4.121995     -1.585794      0.518332
  H      -4.553857     -2.541595      2.630620
  H      -2.099051     -1.873862      1.762057
  H      -2.084272     -1.798753      4.790525
  H      -2.291391     -0.302486      3.850310
  H      -0.130102     -0.821586      2.633920
  H       0.113751     -0.674776      4.408047
  H      -7.083759     -0.071036      3.911724
  H      -6.680803     -0.879043      5.427212
  H      -8.307055     -0.221961      5.177687
  H      -8.709143     -1.880836      3.368756
  H      -8.361972     -2.641813      4.931649
  H      -6.032860     -2.778803      4.107337
  H      -7.689152     -4.050376      2.126049
  H      -8.660626     -4.688628      4.331937
  H      -7.702232     -6.023624      3.696580
  H      -5.692864     -4.755162      4.736235
  H      -6.933908     -4.216632      6.009703
  H      -0.792946     -2.424173      7.353993
  H       0.563301     -3.528876      7.625460
  H      -0.992700     -3.817293      8.413164
  H      -0.407831     -3.932407      5.414308
  H      -0.630193     -5.342497      6.449517
  H      -2.547559     -4.265395      5.002711
  H      -4.151425     -4.690838      6.989849
  H      -2.093945     -6.931350      7.130080
  H      -2.270129     -5.639978      8.323844
  H      -4.551204     -6.318491      8.832551
  H      -4.598989     -7.414879      7.422168
  N      -3.604690     -3.130432      5.418620
  N      -3.308447     -2.360361      6.357003
  H      -3.622218     -1.389748      6.362153
  H      -2.744481     -2.680601      7.144377
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661777-3YsL/orca E -5708.481202809459
  N      -2.601744     -3.529083      2.928833
  C      -1.873510     -4.296679      1.929674
  C      -2.076111     -5.792234      2.181767
  N      -3.475537     -6.056079      2.554237
  C      -4.334800     -6.096345      1.356682
  C      -5.766336     -5.715961      1.734249
  N      -5.738592     -4.597904      2.663789
  Mo     -4.118568     -4.461995      3.838730
  N      -3.868654     -5.878446      5.320643
  C      -3.160299     -7.037127      4.797306
  C      -3.598310     -7.286090      3.352652
  H      -3.383061     -7.950091      5.374332
  H      -2.062028     -6.890583      4.832154
  H      -4.657490     -7.562246      3.373505
  H      -3.018258     -8.110968      2.914544
  H      -6.323741     -5.454824      0.818946
  H      -6.277874     -6.590286      2.179611
  H      -3.957146     -5.344158      0.656489
  H      -4.304200     -7.082474      0.873788
  H      -0.792874     -4.083158      1.961694
  H      -2.223264     -4.029845      0.912237
  H      -1.442350     -6.082876      3.025204
  H      -1.777795     -6.378437      1.302030
  C      -5.686534     -0.300499      1.372090
  C      -4.266450     -0.856179      1.375998
  N      -3.979072     -1.583884      2.611403
  C      -2.594093     -2.100731      2.686914
  C      -1.830113     -1.295185      3.779740
  C      -0.327632     -1.265155      3.549265
  F       0.186203     -2.560133      3.606493
  C      -7.475432     -0.705459      4.634269
  C      -7.955916     -2.054385      4.107835
  N      -6.851022     -2.751279      3.477944
  C      -7.041274     -4.113680      3.026690
  C      -7.672174     -5.055812      4.122623
  C      -6.713207     -5.001463      5.281476
  F      -6.583695     -6.219267      5.948931
  C      -0.491991     -3.484244      7.548622
  C      -0.918247     -4.310333      6.328608
  N      -2.362165     -4.212101      6.046221
  C      -3.305564     -5.278832      6.498957
  C      -2.757706     -6.253352      7.557489
  C      -3.909483     -7.030825      8.182119
  F      -3.410298     -8.059271      8.959187
  H      -5.921872      0.105713      0.388166
  H      -5.783375      0.495817      2.113563
  H      -6.394649     -1.090508      1.624215
  H      -3.550219     -0.027826      1.287716
  H      -4.127434     -1.506424      0.490217
  H      -4.563258     -2.426178      2.624239
  H      -2.075438     -1.888946      1.730168
  H      -2.031093     -1.745628      4.752154
  H      -2.203933     -0.266721      3.779390
  H      -0.071994     -0.877401      2.555580
  H       0.191867     -0.694589      4.327947
  H      -7.086908     -0.095642      3.815852
  H      -6.675172     -0.854191      5.364223
  H      -8.299150     -0.177009      5.113560
  H      -8.753278     -1.901423      3.367345
  H      -8.397414     -2.616202      4.952342
  H      -6.063215     -2.786794      4.117331
  H      -7.725332     -4.107641      2.154732
  H      -8.690250     -4.741859      4.365169
  H      -7.717887     -6.078014      3.736414
  H      -5.716986     -4.794351      4.781613
  H      -6.966111     -4.262294      6.054844
  H      -0.780648     -2.439572      7.415082
  H       0.589769     -3.538925      7.666404
  H      -0.965150     -3.853692      8.459547
  H      -0.390404     -3.923257      5.450252
  H      -0.596193     -5.352171      6.469774
  H      -2.528133     -4.282730      5.023613
  H      -4.136360     -4.747779      7.010920
  H      -2.051103     -6.968859      7.127628
  H      -2.240453     -5.687864      8.337324
  H      -4.515639     -6.393455      8.838526
  H      -4.552793     -7.478934      7.414789
  N      -3.673617     -3.133735      5.435566
  N      -3.543891     -2.230569      6.346782
  H      -3.956064     -1.304166      6.224518
  H      -3.010838     -2.402519      7.200497
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661777-3YsL/orca E -5708.524756806162
  N      -2.607404     -3.526954      2.931023
  C      -1.884410     -4.298092      1.922543
  C      -2.078647     -5.791465      2.173818
  N      -3.478301     -6.067198      2.554987
  C      -4.350397     -6.107763      1.359243
  C      -5.779601     -5.737863      1.747417
  N      -5.755724     -4.616246      2.680194
  Mo     -4.124949     -4.471940      3.854164
  N      -3.845917     -5.902333      5.325710
  C      -3.130393     -7.058096      4.792204
  C      -3.584682     -7.306456      3.354062
  H      -3.341840     -7.978337      5.367215
  H      -2.031003     -6.907777      4.817984
  H      -4.644117     -7.590821      3.381803
  H      -3.002233     -8.128049      2.904776
  H      -6.342677     -5.477677      0.833124
  H      -6.286033     -6.618243      2.192322
  H      -3.979879     -5.350055      0.658057
  H      -4.315274     -7.094760      0.871098
  H      -0.802139     -4.084631      1.949182
  H      -2.239024     -4.030215      0.905665
  H      -1.438107     -6.083551      3.014987
  H      -1.783566     -6.377456      1.289450
  C      -5.642431     -0.214933      1.389783
  C      -4.231865     -0.798527      1.361248
  N      -3.948799     -1.529632      2.597089
  C      -2.574536     -2.088461      2.673161
  C      -1.782060     -1.288863      3.746286
  C      -0.280914     -1.288299      3.511269
  F       0.229500     -2.597728      3.584310
  C      -7.509418     -0.687234      4.580299
  C      -7.999057     -2.049626      4.092243
  N      -6.891052     -2.759151      3.477186
  C      -7.071693     -4.137110      3.044062
  C      -7.702191     -5.076161      4.146310
  C      -6.758979     -5.023629      5.321850
  F      -6.647564     -6.244253      6.000061
  C      -0.483175     -3.485404      7.584333
  C      -0.890602     -4.307959      6.357371
  N      -2.343931     -4.226304      6.068523
  C      -3.283106     -5.307358      6.513065
  C      -2.720889     -6.279409      7.563621
  C      -3.861765     -7.073016      8.183819
  F      -3.346651     -8.109796      8.965366
  H      -5.895379      0.202555      0.409136
  H      -5.716425      0.581054      2.141511
  H      -6.361792     -0.997009      1.654005
  H      -3.494023      0.012736      1.260841
  H      -4.123294     -1.449526      0.468617
  H      -4.564647     -2.350002      2.620495
  H      -2.055549     -1.903087      1.709254
  H      -1.988582     -1.719015      4.728144
  H      -2.134003     -0.249223      3.732211
  H      -0.023502     -0.914611      2.509012
  H       0.249329     -0.709965      4.281059
  H      -7.115856     -0.098828      3.740744
  H      -6.704988     -0.818908      5.314784
  H      -8.330119     -0.136116      5.050501
  H      -8.799404     -1.914113      3.347477
  H      -8.444163     -2.591687      4.951577
  H      -6.093500     -2.774279      4.123396
  H      -7.752809     -4.141002      2.169587
  H      -8.725252     -4.758140      4.378037
  H      -7.743461     -6.104119      3.765010
  H      -5.753037     -4.818031      4.831252
  H      -7.013455     -4.279745      6.089963
  H      -0.786503     -2.439489      7.457568
  H       0.603512     -3.523408      7.710910
  H      -0.956475     -3.868550      8.495124
  H      -0.365860     -3.907677      5.480674
  H      -0.554830     -5.350244      6.491147
  H      -2.495571     -4.289032      5.045467
  H      -4.118123     -4.787367      7.023154
  H      -2.003186     -6.986185      7.128734
  H      -2.207520     -5.710354      8.347874
  H      -4.476622     -6.442438      8.842629
  H      -4.500962     -7.523492      7.411562
  N      -3.762153     -3.126589      5.431471
  N      -3.687043     -2.191714      6.332701
  H      -4.128312     -1.284740      6.181914
  H      -3.161971     -2.335125      7.204149
