76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668045-sOSx/orca E -6665.178877671435
  N      -2.789988     -3.610643      2.413129
  C      -2.186444     -4.538684      1.463843
  C      -2.099678     -5.895717      2.134562
  N      -3.376484     -6.101931      2.830207
  C      -4.420342     -6.465454      1.853493
  C      -5.756811     -6.230134      2.530720
  N      -5.600474     -5.037440      3.355738
  Mo     -4.033825     -4.092750      3.876931
  N      -3.368322     -5.292435      5.262278
  C      -2.707189     -6.583226      5.089666
  C      -3.243205     -7.194670      3.812574
  H      -2.875889     -7.249104      5.940136
  H      -1.622584     -6.403781      5.033394
  H      -4.223458     -7.634334      4.009508
  H      -2.581087     -7.977525      3.429217
  H      -6.550480     -6.083763      1.788549
  H      -6.067963     -7.074538      3.162299
  H      -4.345372     -5.821815      0.973445
  H      -4.304290     -7.507458      1.537914
  H      -1.196272     -4.218802      1.133789
  H      -2.814862     -4.566588      0.561666
  H      -1.288273     -5.887313      2.869550
  H      -1.915598     -6.691914      1.404953
  C      -2.285835     -2.327187      2.305572
  C      -0.931855     -2.075929      2.076222
  C      -0.439740     -0.789443      1.868871
  C       1.003291     -0.635196      1.705719
  O       1.803747     -1.551045      1.674487
  C       1.519882      0.793286      1.571099
  O       2.040487      1.325066      0.658330
  F       1.360965      1.470202      2.752678
  C      -1.327436      0.309313      1.808692
  C      -2.650342      0.107843      2.065891
  C      -3.153530     -1.180698      2.387624
  C      -4.474113     -1.346548      2.799913
  O      -4.866944     -2.440280      3.328632
  C      -6.867648     -4.734625      3.915340
  C      -7.169629     -5.243345      5.175238
  C      -8.409146     -4.998126      5.759831
  C      -8.692546     -5.391510      7.165149
  O      -9.701181     -5.955235      7.538478
  C      -7.675998     -4.868255      8.138002
  O      -6.734873     -4.141559      7.917147
  F      -8.086463     -5.006947      9.426242
  C      -9.389989     -4.307250      5.044281
  C      -9.097067     -3.804938      3.793237
  C      -7.836344     -3.990371      3.217620
  C      -7.534008     -3.380596      1.911690
  O      -8.307549     -2.723325      1.262780
  C      -3.435076     -4.925751      6.606251
  C      -4.035354     -5.758900      7.540783
  C      -4.101656     -5.399522      8.884238
  C      -4.870853     -6.189439      9.860565
  O      -4.602643     -6.225770     11.059581
  C      -6.064907     -6.886152      9.331391
  O      -6.589324     -6.781969      8.239716
  F      -6.688494     -7.640015     10.273520
  C      -3.404652     -4.259601      9.329327
  C      -2.785401     -3.433156      8.430049
  C      -2.841727     -3.702497      7.045105
  C      -2.341350     -2.802870      6.069901
  O      -2.663790     -2.884215      4.857600
  H      -0.194011     -2.864741      2.117391
  H      -0.956740      1.296913      1.584316
  H      -3.339799      0.936923      2.074301
  H      -5.199538     -0.535600      2.713296
  H      -6.441863     -5.839659      5.708716
  H     -10.360562     -4.156217      5.489881
  H      -9.834687     -3.249655      3.233384
  H      -6.496891     -3.554107      1.556151
  H      -4.501631     -6.675661      7.216031
  H      -3.405386     -4.043069     10.386037
  H      -2.288638     -2.536654      8.766235
  H      -1.671163     -1.992788      6.373309
  N      -5.332460     -3.677178      5.513313
  N      -6.198216     -3.400129      6.604235
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668045-sOSx/orca E -6620.981039354715
  N      -2.785829     -3.598699      2.412823
  C      -2.183317     -4.537428      1.469275
  C      -2.102556     -5.891147      2.144624
  N      -3.384452     -6.098122      2.837055
  C      -4.423364     -6.462575      1.849542
  C      -5.765369     -6.232826      2.506955
  N      -5.627335     -5.038192      3.336987
  Mo     -4.046895     -4.080310      3.885985
  N      -3.378675     -5.292541      5.285766
  C      -2.720479     -6.586284      5.102450
  C      -3.255517     -7.192341      3.824363
  H      -2.891703     -7.255546      5.952294
  H      -1.632353     -6.412862      5.044322
  H      -4.239207     -7.630803      4.016437
  H      -2.591651     -7.977314      3.440070
  H      -6.550695     -6.089260      1.752160
  H      -6.081833     -7.081913      3.133947
  H      -4.338341     -5.816708      0.970223
  H      -4.300099     -7.506554      1.533850
  H      -1.189555     -4.220606      1.141438
  H      -2.808814     -4.569527      0.563161
  H      -1.293473     -5.882686      2.884224
  H      -1.917003     -6.691889      1.416195
  C      -2.277326     -2.312331      2.301446
  C      -0.919138     -2.067541      2.067836
  C      -0.420743     -0.782177      1.857740
  C       1.026292     -0.635905      1.689397
  O       1.829153     -1.558607      1.655246
  C       1.558091      0.790271      1.549852
  O       2.083853      1.312491      0.625655
  F       1.410837      1.470636      2.735830
  C      -1.306776      0.324768      1.799631
  C      -2.633343      0.129905      2.060830
  C      -3.143615     -1.158263      2.385014
  C      -4.466680     -1.312383      2.801439
  O      -4.876698     -2.407324      3.334201
  C      -6.907440     -4.744106      3.881294
  C      -7.200750     -5.261690      5.138239
  C      -8.430441     -5.019877      5.737109
  C      -8.669391     -5.411542      7.150233
  O      -9.667144     -5.984790      7.554970
  C      -7.624372     -4.876975      8.102964
  O      -6.678808     -4.122441      7.877027
  F      -8.005023     -5.016612      9.398426
  C      -9.427725     -4.331257      5.031658
  C      -9.148042     -3.825939      3.774141
  C      -7.884729     -4.002739      3.187980
  C      -7.589718     -3.386050      1.881075
  O      -8.376532     -2.726200      1.232278
  C      -3.440375     -4.927842      6.634724
  C      -4.035451     -5.766882      7.570138
  C      -4.099204     -5.411839      8.918581
  C      -4.859977     -6.210634      9.901346
  O      -4.578337     -6.242145     11.103524
  C      -6.057423     -6.926704      9.385166
  O      -6.596396     -6.835536      8.294692
  F      -6.657507     -7.686505     10.340641
  C      -3.404249     -4.265861      9.364194
  C      -2.789068     -3.433520      8.460293
  C      -2.847822     -3.702479      7.073152
  C      -2.348071     -2.794527      6.099108
  O      -2.662730     -2.867916      4.879137
  H      -0.183894     -2.864615      2.107475
  H      -0.931373      1.315829      1.573028
  H      -3.322073      0.967011      2.070609
  H      -5.186526     -0.492995      2.714321
  H      -6.460844     -5.853528      5.665938
  H     -10.397827     -4.181631      5.491188
  H      -9.895597     -3.269685      3.218937
  H      -6.550861     -3.553717      1.518846
  H      -4.500340     -6.687474      7.241006
  H      -3.401558     -4.049065     10.425908
  H      -2.291689     -2.530635      8.797212
  H      -1.677627     -1.982584      6.409862
  N      -5.340950     -3.607669      5.513148
  N      -6.147076     -3.302237      6.513119
