70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.563668690106
  N      -3.251585     -4.029820      1.616689
  C      -2.834700     -4.900844      0.518348
  C      -2.547142     -6.257972      1.128703
  N      -3.617405     -6.527087      2.105550
  C      -4.832727     -6.947976      1.386103
  C      -5.991826     -6.805079      2.352027
  N      -5.794661     -5.538294      3.055739
  Mo     -4.060122     -4.591878      3.349837
  N      -2.788981     -5.715880      4.395984
  C      -2.221542     -7.004577      4.001831
  C      -3.187695     -7.612779      3.004839
  H      -2.107455     -7.657673      4.874238
  H      -1.229441     -6.872344      3.551215
  H      -4.050807     -8.011829      3.542870
  H      -2.719967     -8.422456      2.433834
  H      -6.944039     -6.800828      1.809930
  H      -6.012903     -7.643447      3.060278
  H      -5.001212     -6.292707      0.528299
  H      -4.730832     -7.979173      1.030136
  H      -1.938529     -4.502266      0.029771
  H      -3.624415     -4.975446     -0.240314
  H      -1.581180     -6.221890      1.637696
  H      -2.516989     -7.043685      0.365665
  C      -3.188765     -2.687657      1.269725
  C      -3.453826     -2.268868     -0.046732
  C      -3.430674     -0.942657     -0.414405
  C      -3.103184      0.015112      0.537247
  F      -3.099068      1.312557      0.187959
  C      -2.801872     -0.335070      1.831141
  C      -2.830580     -1.679968      2.218780
  C      -2.451739     -2.096358      3.546971
  O      -2.839856     -3.245234      3.958868
  C      -1.595609     -1.355781      4.414296
  F      -1.470563     -1.956781      5.629429
  S      -0.721881      0.012789      4.161017
  C      -6.949779     -5.106684      3.689641
  C      -7.874704     -6.028186      4.214695
  C      -9.010546     -5.630086      4.882103
  C      -9.273336     -4.272365      5.016860
  F     -10.369341     -3.879277      5.687299
  C      -8.427380     -3.324681      4.494008
  C      -7.266203     -3.717740      3.818034
  C      -6.394864     -2.758943      3.184959
  O      -5.194979     -3.113989      2.914630
  C      -6.797685     -1.461261      2.750129
  F      -5.749311     -0.753277      2.247899
  S      -8.277409     -0.749020      2.701270
  C      -2.211891     -5.226000      5.559274
  C      -0.855946     -5.462556      5.847937
  C      -0.247260     -4.959701      6.975602
  C      -1.003584     -4.222457      7.878077
  F      -0.408800     -3.711872      8.969361
  C      -2.341348     -3.988335      7.668650
  C      -2.968205     -4.486419      6.520737
  C      -4.384371     -4.325528      6.294913
  O      -4.827101     -4.450730      5.100095
  C      -5.350723     -4.124297      7.324079
  F      -6.599589     -3.947944      6.811800
  S      -5.205237     -4.138753      8.960898
  H      -3.748818     -2.984389     -0.795781
  H      -3.681266     -0.637721     -1.418046
  H      -2.571855      0.436126      2.546016
  H      -7.678392     -7.085842      4.162254
  H      -9.683107     -6.352061      5.317386
  H      -8.653192     -2.281351      4.632941
  H      -0.236434     -5.996790      5.147226
  H       0.805068     -5.111731      7.156022
  H      -2.891362     -3.396902      8.380359
  N      -4.667369     -6.304783      4.460741
  N      -5.072200     -7.446720      5.201343
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.644214636756
  N      -3.253654     -4.036692      1.619804
  C      -2.837414     -4.907269      0.518443
  C      -2.545652     -6.264085      1.119577
  N      -3.613265     -6.542878      2.097736
  C      -4.838755     -6.955460      1.375542
  C      -6.017274     -6.818631      2.327314
  N      -5.841153     -5.550438      3.046447
  Mo     -4.065890     -4.605658      3.365090
  N      -2.757003     -5.732446      4.418614
  C      -2.194950     -7.024401      3.992165
  C      -3.163930     -7.637778      2.988162
  H      -2.066804     -7.688521      4.856254
  H      -1.207810     -6.878855      3.529900
  H      -4.014757     -8.053495      3.522680
  H      -2.690448     -8.436987      2.401654
  H      -6.960688     -6.810524      1.767995
  H      -6.049782     -7.664189      3.029144
  H      -5.001815     -6.289618      0.522716
  H      -4.732228     -7.985300      1.009985
  H      -1.941197     -4.505304      0.030011
  H      -3.629333     -4.979435     -0.241046
  H      -1.578060     -6.230482      1.628806
  H      -2.515527     -7.046859      0.350143
  C      -3.187048     -2.689082      1.275718
  C      -3.453055     -2.273246     -0.044290
  C      -3.427804     -0.944410     -0.415347
  C      -3.097411      0.014531      0.538368
  F      -3.092054      1.314147      0.185929
  C      -2.795060     -0.333147      1.835530
  C      -2.824413     -1.679604      2.229335
  C      -2.444418     -2.091357      3.564652
  O      -2.837239     -3.250366      3.984523
  C      -1.585448     -1.348114      4.436414
  F      -1.466776     -1.953853      5.652662
  S      -0.704568      0.018691      4.187380
  C      -7.005900     -5.114239      3.667089
  C      -7.940482     -6.042699      4.170947
  C      -9.086997     -5.647260      4.828443
  C      -9.347917     -4.286567      4.974391
  F     -10.455358     -3.898156      5.636972
  C      -8.492681     -3.332897      4.473226
  C      -7.320107     -3.720990      3.805812
  C      -6.434511     -2.760468      3.192225
  O      -5.222857     -3.122691      2.928193
  C      -6.820984     -1.449523      2.755603
  F      -5.753355     -0.752784      2.271607
  S      -8.290565     -0.718567      2.684667
  C      -2.174577     -5.230912      5.580676
  C      -0.813791     -5.468930      5.860353
  C      -0.193192     -4.958815      6.982405
  C      -0.943241     -4.210713      7.885414
  F      -0.335213     -3.691489      8.970644
  C      -2.283711     -3.971419      7.685639
  C      -2.929572     -4.475797      6.545806
  C      -4.354997     -4.295697      6.340484
  O      -4.828977     -4.430583      5.141249
  C      -5.310144     -4.071168      7.382231
  F      -6.563459     -3.884549      6.875526
  S      -5.151967     -4.067877      9.019184
  H      -3.750454     -2.994600     -0.793482
  H      -3.679662     -0.639087     -1.423690
  H      -2.562693      0.442356      2.551080
  H      -7.742209     -7.103849      4.108862
  H      -9.769908     -6.375405      5.249061
  H      -8.719368     -2.287073      4.621505
  H      -0.200273     -6.013098      5.154731
  H       0.864806     -5.113198      7.156734
  H      -2.825419     -3.368481      8.400099
  N      -4.687881     -6.329139      4.505967
  N      -5.081995     -7.338630      5.239315
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.707466730863
  N      -3.251998     -4.041290      1.620166
  C      -2.836609     -4.913030      0.518291
  C      -2.544676     -6.269703      1.115009
  N      -3.611297     -6.553837      2.093754
  C      -4.842861     -6.960810      1.369202
  C      -6.035769     -6.829058      2.307841
  N      -5.880464     -5.561529      3.036693
  Mo     -4.070106     -4.618465      3.375122
  N      -2.730631     -5.746884      4.436938
  C      -2.176343     -7.038267      3.988636
  C      -3.150809     -7.653145      2.981494
  H      -2.039363     -7.709149      4.847509
  H      -1.193128     -6.886999      3.516856
  H      -3.996580     -8.077910      3.514294
  H      -2.675000     -8.446303      2.386577
  H      -6.971661     -6.820159      1.734866
  H      -6.074990     -7.680740      3.004490
  H      -5.000953     -6.288408      0.519539
  H      -4.731854     -7.989870      0.998656
  H      -1.939561     -4.510162      0.030415
  H      -3.629300     -4.983580     -0.242407
  H      -1.576707     -6.238323      1.625420
  H      -2.514739     -7.051366      0.342223
  C      -3.183107     -2.689879      1.280447
  C      -3.449002     -2.274643     -0.041591
  C      -3.422860     -0.943536     -0.413388
  C      -3.091851      0.014590      0.543478
  F      -3.086005      1.316666      0.190546
  C      -2.789833     -0.332696      1.842144
  C      -2.819145     -1.680717      2.238652
  C      -2.439068     -2.086967      3.577878
  O      -2.832596     -3.253261      4.006612
  C      -1.580288     -1.337789      4.449970
  F      -1.464069     -1.942601      5.668925
  S      -0.699717      0.029803      4.198341
  C      -7.047646     -5.121566      3.648472
  C      -7.988693     -6.054563      4.138141
  C      -9.141438     -5.660488      4.790930
  C      -9.399285     -4.298108      4.945886
  F     -10.513788     -3.912597      5.604903
  C      -8.538040     -3.340711      4.459540
  C      -7.358946     -3.725568      3.796347
  C      -6.465695     -2.763607      3.196945
  O      -5.247020     -3.128376      2.936510
  C      -6.842850     -1.443431      2.762275
  F      -5.763796     -0.751823      2.291593
  S      -8.306688     -0.704080      2.681700
  C      -2.147192     -5.236999      5.594791
  C      -0.783875     -5.477482      5.868715
  C      -0.154389     -4.961684      6.986061
  C      -0.899975     -4.203806      7.887151
  F      -0.282513     -3.677400      8.967861
  C      -2.241368     -3.959293      7.693244
  C      -2.901449     -4.468498      6.560187
  C      -4.331392     -4.270489      6.372044
  O      -4.834214     -4.412793      5.173237
  C      -5.276825     -4.023706      7.421136
  F      -6.533090     -3.827880      6.916315
  S      -5.109701     -4.004512      9.057932
  H      -3.746808     -2.999157     -0.791180
  H      -3.674770     -0.636849     -1.424146
  H      -2.556844      0.444552      2.559275
  H      -7.789696     -7.117643      4.067673
  H      -9.831231     -6.391974      5.201394
  H      -8.764209     -2.293349      4.615161
  H      -0.176394     -6.030405      5.160497
  H       0.906559     -5.118740      7.156856
  H      -2.776438     -3.346593      8.408002
  N      -4.709279     -6.368048      4.537058
  N      -5.080369     -7.248424      5.230870
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.739856730994
  N      -3.253388     -4.045256      1.626172
  C      -2.839421     -4.917747      0.523982
  C      -2.545095     -6.274294      1.114440
  N      -3.609470     -6.568091      2.093319
  C      -4.846619     -6.966595      1.365976
  C      -6.056011     -6.837298      2.285198
  N      -5.928239     -5.571344      3.022895
  Mo     -4.078325     -4.635139      3.391706
  N      -2.697890     -5.759288      4.456632
  C      -2.151912     -7.047338      3.983848
  C      -3.130805     -7.668624      2.975895
  H      -2.000161     -7.725994      4.835777
  H      -1.174613     -6.887245      3.499449
  H      -3.969725     -8.109586      3.504584
  H      -2.649068     -8.452186      2.371702
  H      -6.980766     -6.827368      1.693151
  H      -6.106360     -7.697135      2.974844
  H      -4.995291     -6.286055      0.520254
  H      -4.731611     -7.994192      0.988574
  H      -1.942107     -4.512403      0.036811
  H      -3.632559     -4.987101     -0.238462
  H      -1.577168     -6.244458      1.626644
  H      -2.513994     -7.054352      0.337836
  C      -3.180928     -2.691295      1.291932
  C      -3.445204     -2.277133     -0.032168
  C      -3.417094     -0.944611     -0.405414
  C      -3.086443      0.011900      0.554568
  F      -3.079375      1.316533      0.201090
  C      -2.786609     -0.334762      1.854260
  C      -2.816563     -1.684069      2.253593
  C      -2.439679     -2.084056      3.595441
  O      -2.833335     -3.253867      4.034665
  C      -1.583069     -1.329356      4.468784
  F      -1.472048     -1.932976      5.690669
  S      -0.700984      0.037637      4.216239
  C      -7.097955     -5.129001      3.619189
  C      -8.048882     -6.067173      4.086076
  C      -9.209841     -5.676195      4.730777
  C      -9.462219     -4.313577      4.900815
  F     -10.585672     -3.932526      5.553382
  C      -8.591568     -3.352020      4.438446
  C      -7.404720     -3.732311      3.782526
  C      -6.500296     -2.769750      3.205904
  O      -5.278440     -3.137721      2.951500
  C      -6.863006     -1.438707      2.776761
  F      -5.769356     -0.753820      2.326456
  S      -8.319300     -0.688880      2.684067
  C      -2.112344     -5.242016      5.604536
  C      -0.747284     -5.488637      5.871836
  C      -0.106341     -4.967866      6.982291
  C      -0.844763     -4.196048      7.878977
  F      -0.215971     -3.661636      8.953039
  C      -2.185476     -3.942217      7.690835
  C      -2.862723     -4.456401      6.567270
  C      -4.294107     -4.231364      6.399825
  O      -4.836710     -4.382305      5.211345
  C      -5.222096     -3.950628      7.458964
  F      -6.482402     -3.740104      6.961396
  S      -5.037592     -3.909672      9.093917
  H      -3.742667     -3.005400     -0.781425
  H      -3.667760     -0.636863     -1.418673
  H      -2.553491      0.443841      2.573081
  H      -7.849984     -7.131789      4.002121
  H      -9.909406     -6.411495      5.123986
  H      -8.815719     -2.303687      4.605526
  H      -0.149799     -6.054075      5.161263
  H       0.956789     -5.130643      7.149287
  H      -2.711310     -3.316099      8.404185
  N      -4.751996     -6.433517      4.595395
  N      -5.115955     -7.210668      5.277214
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.764601340144
  N      -3.258668     -4.045370      1.635097
  C      -2.847163     -4.919005      0.532580
  C      -2.546488     -6.274424      1.116035
  N      -3.606561     -6.582534      2.096192
  C      -4.847728     -6.972855      1.367325
  C      -6.071380     -6.841659      2.264909
  N      -5.972781     -5.576404      3.006169
  Mo     -4.087849     -4.650843      3.411534
  N      -2.664369     -5.764850      4.473439
  C      -2.125217     -7.047229      3.979654
  C      -3.104648     -7.677871      2.974023
  H      -1.957196     -7.733048      4.824235
  H      -1.153487     -6.877111      3.484428
  H      -3.936888     -8.138834      3.497717
  H      -2.613312     -8.450345      2.362015
  H      -6.983440     -6.832597      1.651920
  H      -6.135088     -7.707963      2.949077
  H      -4.983628     -6.285488      0.524188
  H      -4.730459     -7.999152      0.983472
  H      -1.951406     -4.509280      0.044364
  H      -3.641178     -4.989156     -0.230880
  H      -1.578572     -6.243561      1.629471
  H      -2.512378     -7.053140      0.336096
  C      -3.182421     -2.690401      1.303438
  C      -3.444773     -2.280418     -0.023638
  C      -3.414412     -0.948000     -0.401830
  C      -3.084880      0.009104      0.558724
  F      -3.076774      1.315173      0.201820
  C      -2.787978     -0.333968      1.859840
  C      -2.818602     -1.683511      2.264279
  C      -2.447707     -2.075658      3.607822
  O      -2.841322     -3.245434      4.058329
  C      -1.594550     -1.313005      4.481361
  F      -1.488767     -1.911388      5.707576
  S      -0.710987      0.052294      4.224711
  C      -7.146726     -5.133886      3.583311
  C      -8.109062     -6.077482      4.021782
  C      -9.278708     -5.691186      4.656943
  C      -9.524316     -4.329625      4.847842
  F     -10.656896     -3.954448      5.493042
  C      -8.642663     -3.363714      4.415585
  C      -7.448181     -3.738308      3.767515
  C      -6.530859     -2.774782      3.218738
  O      -5.308853     -3.146496      2.970395
  C      -6.877922     -1.431930      2.799429
  F      -5.770007     -0.752715      2.373442
  S      -8.326625     -0.671898      2.695789
  C      -2.075482     -5.246774      5.612194
  C      -0.710609     -5.507163      5.874254
  C      -0.057825     -4.989525      6.980519
  C      -0.787056     -4.203716      7.873314
  F      -0.147279     -3.667892      8.943090
  C      -2.125198     -3.934025      7.688781
  C      -2.819118     -4.446344      6.572505
  C      -4.248401     -4.187714      6.421959
  O      -4.830419     -4.344140      5.248859
  C      -5.158896     -3.868798      7.489087
  F      -6.420482     -3.638380      6.996588
  S      -4.960858     -3.807530      9.121764
  H      -3.741276     -3.014327     -0.770388
  H      -3.663402     -0.641976     -1.418165
  H      -2.554894      0.447136      2.578728
  H      -7.910750     -7.142774      3.920218
  H      -9.989228     -6.430617      5.027937
  H      -8.863856     -2.315210      4.597612
  H      -0.125792     -6.085628      5.160525
  H       1.005904     -5.163774      7.145159
  H      -2.640405     -3.295232      8.401462
  N      -4.802813     -6.508809      4.671413
  N      -5.190282     -7.248498      5.400256
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.782744732052
  N      -3.257857     -4.038372      1.636730
  C      -2.850523     -4.915013      0.535644
  C      -2.545306     -6.269239      1.115659
  N      -3.601764     -6.590715      2.097892
  C      -4.842871     -6.978272      1.369505
  C      -6.073419     -6.847737      2.251761
  N      -6.001922     -5.582686      2.990310
  Mo     -4.090392     -4.662187      3.423549
  N      -2.641841     -5.769695      4.483295
  C      -2.110503     -7.046328      3.976942
  C      -3.087714     -7.677914      2.975560
  H      -1.935458     -7.738356      4.815628
  H      -1.140539     -6.874304      3.477024
  H      -3.919919     -8.149774      3.494812
  H      -2.589171     -8.445239      2.361262
  H      -6.975676     -6.846140      1.622193
  H      -6.143446     -7.717188      2.933083
  H      -4.968655     -6.288471      0.526253
  H      -4.723449     -8.004026      0.983039
  H      -1.956613     -4.502982      0.044720
  H      -3.645014     -4.987575     -0.228259
  H      -1.577670     -6.236823      1.629739
  H      -2.508445     -7.047722      0.334538
  C      -3.181606     -2.684147      1.306761
  C      -3.443745     -2.278899     -0.023379
  C      -3.415436     -0.947611     -0.407026
  C      -3.090203      0.011834      0.553044
  F      -3.085574      1.318729      0.192056
  C      -2.794982     -0.325912      1.855098
  C      -2.821505     -1.675660      2.265354
  C      -2.454902     -2.059571      3.610260
  O      -2.844520     -3.226502      4.072727
  C      -1.605112     -1.287045      4.483904
  F      -1.503087     -1.877893      5.714525
  S      -0.721522      0.076740      4.223815
  C      -7.178299     -5.141191      3.554517
  C      -8.150288     -6.088052      3.971445
  C      -9.324701     -5.705356      4.601113
  C      -9.563139     -4.345358      4.810698
  F     -10.700958     -3.974471      5.452590
  C      -8.673502     -3.376619      4.401778
  C      -7.474696     -3.745897      3.756957
  C      -6.549124     -2.777517      3.228569
  O      -5.328926     -3.146808      2.980936
  C      -6.890237     -1.424535      2.822372
  F      -5.775924     -0.744292      2.415288
  S      -8.336398     -0.662808      2.718206
  C      -2.051348     -5.256809      5.618376
  C      -0.688671     -5.536240      5.880870
  C      -0.026823     -5.026889      6.986029
  C      -0.747720     -4.227803      7.873615
  F      -0.101384     -3.696223      8.942926
  C      -2.081488     -3.938580      7.687556
  C      -2.786798     -4.443778      6.574337
  C      -4.210035     -4.152853      6.431366
  O      -4.820586     -4.310339      5.272763
  C      -5.108587     -3.797949      7.503557
  F      -6.367428     -3.544492      7.012832
  S      -4.906756     -3.721591      9.134094
  H      -3.737228     -3.018662     -0.766390
  H      -3.663800     -0.645110     -1.425429
  H      -2.564926      0.458154      2.572549
  H      -7.952956     -7.152549      3.854017
  H     -10.043269     -6.446864      4.954551
  H      -8.891432     -2.328950      4.596544
  H      -0.116684     -6.126607      5.165672
  H       1.034786     -5.216386      7.152051
  H      -2.587190     -3.289374      8.398641
  N      -4.857966     -6.589677      4.764043
  N      -5.267446     -7.270941      5.539921
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.797335526954
  N      -3.255464     -4.026268      1.633612
  C      -2.853982     -4.907621      0.535328
  C      -2.544615     -6.260428      1.114675
  N      -3.597820     -6.594288      2.098648
  C      -4.836372     -6.983752      1.371816
  C      -6.067436     -6.854115      2.246652
  N      -6.015047     -5.588397      2.976631
  Mo     -4.089607     -4.668657      3.428800
  N      -2.632463     -5.770868      4.484333
  C      -2.105074     -7.042834      3.974198
  C      -3.077338     -7.672380      2.977391
  H      -1.928004     -7.739093      4.809360
  H      -1.133744     -6.872337      3.475178
  H      -3.911889     -8.150504      3.491708
  H      -2.572621     -8.437530      2.364138
  H      -6.963805     -6.864170      1.606857
  H      -6.139199     -7.723249      2.929174
  H      -4.955393     -6.295546      0.526016
  H      -4.716199     -8.009847      0.985414
  H      -1.962059     -4.495459      0.040140
  H      -3.648905     -4.983971     -0.228461
  H      -1.577196     -6.225630      1.629181
  H      -2.504898     -7.039511      0.333952
  C      -3.179466     -2.674322      1.303704
  C      -3.441061     -2.272499     -0.029110
  C      -3.413962     -0.942908     -0.417370
  C      -3.092501      0.019286      0.541581
  F      -3.090621      1.326257      0.176636
  C      -2.798988     -0.313645      1.844084
  C      -2.822351     -1.663343      2.258825
  C      -2.459983     -2.041445      3.604045
  O      -2.845268     -3.201959      4.076174
  C      -1.612720     -1.261205      4.478670
  F      -1.515011     -1.846059      5.712491
  S      -0.728158      0.100061      4.216409
  C      -7.193365     -5.149610      3.533066
  C      -8.171758     -6.098619      3.934221
  C      -9.348238     -5.720067      4.562078
  C      -9.580640     -4.362311      4.788581
  F     -10.720362     -3.995173      5.430805
  C      -8.685873     -3.391446      4.396494
  C      -7.485858     -3.755177      3.750784
  C      -6.556984     -2.778861      3.236057
  O      -5.339468     -3.139562      2.983784
  C      -6.901524     -1.418984      2.844545
  F      -5.787570     -0.732372      2.449778
  S      -8.349921     -0.662741      2.745722
  C      -2.041061     -5.265796      5.621328
  C      -0.682008     -5.565111      5.886920
  C      -0.013784     -5.067198      6.993358
  C      -0.726959     -4.257537      7.876963
  F      -0.077363     -3.734035      8.948199
  C      -2.055837     -3.949294      7.687270
  C      -2.767463     -4.444806      6.573834
  C      -4.183050     -4.127945      6.431348
  O      -4.808877     -4.283453      5.283816
  C      -5.072467     -3.743678      7.506870
  F      -6.326810     -3.468467      7.017529
  S      -4.869728     -3.658123      9.135719
  H      -3.731957     -3.016639     -0.768660
  H      -3.661465     -0.643891     -1.437086
  H      -2.571292      0.472649      2.559862
  H      -7.974856     -7.161569      3.802508
  H     -10.071794     -6.463079      4.902200
  H      -8.901055     -2.345243      4.602059
  H      -0.121107     -6.164642      5.170857
  H       1.044343     -5.272622      7.162120
  H      -2.554202     -3.293409      8.397506
  N      -4.916132     -6.668427      4.866249
  N      -5.346584     -7.280637      5.689418
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.809793121012
  N      -3.251770     -4.010858      1.626445
  C      -2.856962     -4.898002      0.531716
  C      -2.543586     -6.249259      1.112166
  N      -3.594388     -6.594144      2.097092
  C      -4.828606     -6.989147      1.372145
  C      -6.054767     -6.860680      2.247519
  N      -6.012561     -5.593061      2.965505
  Mo     -4.086293     -4.671038      3.427436
  N      -2.635083     -5.767903      4.477879
  C      -2.107294     -7.037319      3.971865
  C      -3.073199     -7.663678      2.978545
  H      -1.932581     -7.735121      4.806418
  H      -1.131963     -6.870864      3.478619
  H      -3.912503     -8.143286      3.487998
  H      -2.563993     -8.429819      2.369271
  H      -6.949744     -6.884949      1.604573
  H      -6.123739     -7.727003      2.934567
  H      -4.944704     -6.305462      0.522223
  H      -4.708526     -8.016211      0.987611
  H      -1.966869     -4.487578      0.031281
  H      -3.652411     -4.978748     -0.231554
  H      -1.576418     -6.211555      1.627100
  H      -2.500653     -7.029308      0.332565
  C      -3.176175     -2.662183      1.295073
  C      -3.437023     -2.262608     -0.039903
  C      -3.410600     -0.934788     -0.431568
  C      -3.092399      0.030540      0.525859
  F      -3.092995      1.336994      0.157178
  C      -2.800175     -0.298362      1.828592
  C      -2.821001     -1.647871      2.246287
  C      -2.461743     -2.023120      3.591151
  O      -2.843543     -3.175490      4.069771
  C      -1.615132     -1.237639      4.467287
  F      -1.522197     -1.818483      5.703106
  S      -0.728449      0.120235      4.203537
  C      -7.192955     -5.157812      3.520059
  C      -8.174207     -6.108216      3.911923
  C      -9.350293     -5.734377      4.542606
  C      -9.577878     -4.379296      4.784070
  F     -10.716051     -4.015351      5.430979
  C      -8.680813     -3.406721      4.401218
  C      -7.482902     -3.765001      3.749760
  C      -6.555874     -2.778851      3.241112
  O      -5.340976     -3.126296      2.979187
  C      -6.910826     -1.415158      2.864428
  F      -5.801801     -0.718742      2.475703
  S      -8.364421     -0.668029      2.775341
  C      -2.043886     -5.272211      5.621665
  C      -0.689553     -5.591011      5.891618
  C      -0.017455     -5.106859      7.001420
  C      -0.723364     -4.289663      7.883357
  F      -0.072429     -3.777317      8.958297
  C      -2.047222     -3.963663      7.689329
  C      -2.761447     -4.447712      6.572813
  C      -4.169555     -4.112074      6.424659
  O      -4.797161     -4.264077      5.282348
  C      -5.055686     -3.706807      7.499331
  F      -6.303138     -3.413401      7.005727
  S      -4.860149     -3.617902      9.128278
  H      -3.725946     -3.009812     -0.776750
  H      -3.657381     -0.638835     -1.452111
  H      -2.574121      0.489523      2.542802
  H      -7.977683     -7.169366      3.767858
  H     -10.075805     -6.478903      4.874356
  H      -8.893836     -2.362151      4.615586
  H      -0.137053     -6.196609      5.174881
  H       1.036638     -5.327961      7.173250
  H      -2.540067     -3.304505      8.399964
  N      -4.974674     -6.743969      4.970816
  N      -5.422275     -7.279205      5.835740
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.820548021803
  N      -3.247327     -3.993529      1.615624
  C      -2.859509     -4.886786      0.524544
  C      -2.541712     -6.236358      1.106793
  N      -3.591070     -6.590856      2.091445
  C      -4.820150     -6.993861      1.368804
  C      -6.036297     -6.866774      2.253011
  N      -5.994902     -5.595749      2.957403
  Mo     -4.081407     -4.669939      3.419575
  N      -2.648616     -5.760890      4.464893
  C      -2.115655     -7.029974      3.968801
  C      -3.073882     -7.653530      2.976608
  H      -1.946836     -7.726727      4.805325
  H      -1.134504     -6.868550      3.485500
  H      -3.919121     -8.131024      3.481323
  H      -2.561726     -8.422898      2.373238
  H      -6.934989     -6.906342      1.614922
  H      -6.097622     -7.728145      2.947199
  H      -4.937625     -6.316541      0.514092
  H      -4.700843     -8.022212      0.987141
  H      -1.971163     -4.479455      0.018128
  H      -3.655816     -4.971917     -0.237641
  H      -1.574918     -6.195533      1.622379
  H      -2.494886     -7.017125      0.328284
  C      -3.171941     -2.648653      1.281159
  C      -3.431564     -2.250726     -0.055553
  C      -3.404841     -0.924585     -0.449760
  C      -3.089114      0.044234      0.505577
  F      -3.091394      1.349577      0.133037
  C      -2.797892     -0.281276      1.808647
  C      -2.817345     -1.630300      2.228160
  C      -2.459952     -2.005358      3.572335
  O      -2.840156     -3.149386      4.054312
  C      -1.611804     -1.216891      4.449718
  F      -1.523600     -1.795320      5.686616
  S      -0.721767      0.136636      4.183714
  C      -7.177342     -5.164672      3.516598
  C      -8.157222     -6.116404      3.905983
  C      -9.330458     -5.748091      4.544918
  C      -9.554631     -4.395912      4.799523
  F     -10.687645     -4.035017      5.456113
  C      -8.658586     -3.421481      4.417764
  C      -7.466340     -3.774376      3.755075
  C      -6.546907     -2.777204      3.244394
  O      -5.334113     -3.108163      2.967942
  C      -6.918098     -1.412817      2.882238
  F      -5.817979     -0.703726      2.492696
  S      -8.379146     -0.677558      2.806817
  C      -2.059510     -5.276068      5.619820
  C      -0.710646     -5.612419      5.895776
  C      -0.038453     -5.143645      7.011653
  C      -0.738964     -4.322973      7.894428
  F      -0.089185     -3.824738      8.975499
  C      -2.057855     -3.981610      7.694973
  C      -2.769990     -4.452692      6.571876
  C      -4.170992     -4.105406      6.412501
  O      -4.787277     -4.252934      5.268186
  C      -5.059632     -3.687175      7.481743
  F      -6.298656     -3.378654      6.978715
  S      -4.876989     -3.599572      9.112194
  H      -3.719255     -2.999890     -0.790430
  H      -3.650850     -0.631305     -1.470885
  H      -2.572398      0.507714      2.521346
  H      -7.961204     -7.175761      3.751487
  H     -10.054651     -6.494660      4.873562
  H      -8.870257     -2.378508      4.639016
  H      -0.162135     -6.220337      5.178968
  H       1.011419     -5.379092      7.187336
  H      -2.548427     -3.323135      8.407333
  N      -5.032388     -6.813476      5.072750
  N      -5.493584     -7.267590      5.973716
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.829582214877
  N      -3.242108     -3.976350      1.602259
  C      -2.861311     -4.875297      0.514093
  C      -2.538484     -6.223239      1.097807
  N      -3.587483     -6.585499      2.080654
  C      -4.812235     -6.996712      1.360815
  C      -6.014185     -6.871326      2.261140
  N      -5.964746     -5.595682      2.952997
  Mo     -4.075490     -4.667015      3.406486
  N      -2.669779     -5.751949      4.447905
  C      -2.128209     -7.022639      3.964256
  C      -3.078332     -7.644313      2.970243
  H      -1.967985     -7.716274      4.804647
  H      -1.140579     -6.866180      3.493313
  H      -3.929937     -8.116752      3.471004
  H      -2.565200     -8.418517      2.373546
  H      -6.921539     -6.924885      1.635926
  H      -6.063202     -7.726823      2.963163
  H      -4.935215     -6.325766      0.502042
  H      -4.694416     -8.026276      0.981799
  H      -1.974787     -4.471860      0.001064
  H      -3.659188     -4.964192     -0.246178
  H      -1.572253     -6.179723      1.614513
  H      -2.487087     -7.003904      0.319581
  C      -3.166764     -2.634952      1.263710
  C      -3.424847     -2.238497     -0.074336
  C      -3.397260     -0.913643     -0.470351
  C      -3.083489      0.058609      0.482650
  F      -3.086934      1.362541      0.106339
  C      -2.792829     -0.264151      1.786330
  C      -2.811545     -1.612442      2.206843
  C      -2.454382     -1.989458      3.550392
  O      -2.835377     -3.126793      4.033060
  C      -1.602689     -1.200664      4.428688
  F      -1.519214     -1.778710      5.665809
  S      -0.707607      0.147638      4.160071
  C      -7.148757     -5.168893      3.523026
  C      -8.123416     -6.122229      3.915919
  C      -9.291589     -5.759840      4.568139
  C      -9.513480     -4.410457      4.834058
  F     -10.638171     -4.052576      5.504872
  C      -8.621811     -3.433779      4.445892
  C      -7.438384     -3.781678      3.767085
  C      -6.531768     -2.773665      3.246742
  O      -5.320422     -3.087424      2.952204
  C      -6.922131     -1.411288      2.897513
  F      -5.833173     -0.688433      2.501377
  S      -8.391449     -0.688938      2.837414
  C      -2.085102     -5.278241      5.616854
  C      -0.741378     -5.627404      5.899814
  C      -0.072817     -5.172719      7.023458
  C      -0.770941     -4.352513      7.908449
  F      -0.124546     -3.868447      8.996968
  C      -2.085784     -4.000414      7.702954
  C      -2.791885     -4.459637      6.571271
  C      -4.187280     -4.107868      6.396615
  O      -4.781020     -4.250698      5.242989
  C      -5.085770     -3.684102      7.454373
  F      -6.315193     -3.365640      6.935107
  S      -4.924382     -3.602096      9.087722
  H      -3.711876     -2.988799     -0.808011
  H      -3.642519     -0.622519     -1.491991
  H      -2.566988      0.525627      2.497673
  H      -7.928570     -7.180109      3.752848
  H     -10.011666     -6.509111      4.898419
  H      -8.832957     -2.392153      4.672183
  H      -0.191454     -6.234046      5.183975
  H       0.973452     -5.419074      7.203534
  H      -2.577889     -3.345847      8.417472
  N      -5.086932     -6.878880      5.168684
  N      -5.557556     -7.250525      6.099093
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.836595442939
  N      -3.236073     -3.961392      1.587273
  C      -2.862472     -4.865024      0.500647
  C      -2.533721     -6.211311      1.085190
  N      -3.583175     -6.578932      2.065099
  C      -4.806166     -6.996469      1.349043
  C      -5.991314     -6.873566      2.270191
  N      -5.927342     -5.592981      2.952846
  Mo     -4.068812     -4.663800      3.390165
  N      -2.693035     -5.744134      4.430332
  C      -2.141560     -7.016975      3.957669
  C      -3.084467     -7.637112      2.959582
  H      -1.991238     -7.706547      4.802655
  H      -1.148139     -6.864258      3.498958
  H      -3.941962     -8.101759      3.458397
  H      -2.572867     -8.417070      2.369018
  H      -6.911150     -6.937906      1.664646
  H      -6.023763     -7.723355      2.979067
  H      -4.938199     -6.330005      0.488308
  H      -4.690223     -8.026784      0.971407
  H      -1.978423     -4.465622     -0.020110
  H      -3.663291     -4.957013     -0.256214
  H      -1.568267     -6.165575      1.603511
  H      -2.477164     -6.990965      0.306230
  C      -3.161061     -2.622357      1.244736
  C      -3.417730     -2.227100     -0.094121
  C      -3.389595     -0.902777     -0.490922
  C      -3.077559      0.072062      0.460240
  F      -3.082222      1.374831      0.081158
  C      -2.786678     -0.248967      1.764578
  C      -2.804567     -1.596524      2.185158
  C      -2.445541     -1.976310      3.528103
  O      -2.829206     -3.109614      4.010177
  C      -1.589210     -1.188829      4.405956
  F      -1.509553     -1.766863      5.643359
  S      -0.689069      0.154460      4.133238
  C      -7.112272     -5.170019      3.537620
  C      -8.079372     -6.125098      3.937987
  C      -9.241286     -5.767952      4.605733
  C      -9.461865     -4.420778      4.879915
  F     -10.576726     -4.065504      5.566800
  C      -8.577276     -3.441654      4.479779
  C      -7.404117     -3.785673      3.783049
  C      -6.513556     -2.768485      3.247547
  O      -5.303045     -3.066797      2.934158
  C      -6.923255     -1.410248      2.907992
  F      -5.846038     -0.673773      2.502264
  S      -8.400939     -0.701743      2.860969
  C      -2.115194     -5.280656      5.614110
  C      -0.775329     -5.635691      5.904481
  C      -0.114004     -5.191792      7.036980
  C      -0.814321     -4.376418      7.924517
  F      -0.174112     -3.904668      9.021540
  C      -2.126797     -4.019877      7.712304
  C      -2.822939     -4.469510      6.570796
  C      -4.214430     -4.118808      6.379282
  O      -4.778982     -4.256189      5.210837
  C      -5.126295     -3.695031      7.422053
  F      -6.346683     -3.369310      6.885159
  S      -4.987079     -3.620849      9.058338
  H      -3.704327     -2.977810     -0.827472
  H      -3.634391     -0.612885     -1.512935
  H      -2.559777      0.541201      2.475088
  H      -7.886633     -7.182113      3.768842
  H      -9.955694     -6.520165      4.940908
  H      -8.788942     -2.400831      4.708479
  H      -0.218515     -6.237739      5.190681
  H       0.929839     -5.444024      7.222183
  H      -2.625219     -3.372357      8.428890
  N      -5.136007     -6.943330      5.259134
  N      -5.611899     -7.232990      6.213399
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.841520236137
  N      -3.229080     -3.949882      1.572411
  C      -2.863895     -4.856772      0.485487
  C      -2.528028     -6.201087      1.070615
  N      -3.578076     -6.571524      2.047459
  C      -4.802831     -6.992415      1.336900
  C      -5.970600     -6.874138      2.280150
  N      -5.890195     -5.589387      2.958079
  Mo     -4.061760     -4.661053      3.373821
  N      -2.712899     -5.740391      4.416724
  C      -2.151904     -7.013599      3.949558
  C      -3.090097     -7.631414      2.946922
  H      -2.010242     -7.699952      4.798129
  H      -1.154666     -6.861750      3.500060
  H      -3.952458     -8.085923      3.446875
  H      -2.582840     -8.417377      2.360805
  H      -6.904653     -6.945786      1.698383
  H      -5.982687     -7.719258      2.993997
  H      -4.946715     -6.326906      0.477476
  H      -4.688181     -8.022556      0.958388
  H      -1.983939     -4.460943     -0.045210
  H      -3.670050     -4.951535     -0.265346
  H      -1.563631     -6.152696      1.590975
  H      -2.465703     -6.979358      0.290466
  C      -3.154926     -2.611781      1.227508
  C      -3.410679     -2.216857     -0.111470
  C      -3.383251     -0.892123     -0.507491
  C      -3.073248      0.083641      0.443295
  F      -3.080139      1.386092      0.063652
  C      -2.781070     -0.237202      1.747851
  C      -2.797004     -1.584474      2.167260
  C      -2.433878     -1.966868      3.509427
  O      -2.821412     -3.098160      3.990989
  C      -1.572135     -1.182599      4.385525
  F      -1.495248     -1.760890      5.623326
  S      -0.665720      0.155297      4.108113
  C      -7.075742     -5.169087      3.557056
  C      -8.035211     -6.125581      3.966010
  C      -9.191680     -5.771656      4.646680
  C      -9.412160     -4.425609      4.923853
  F     -10.518389     -4.071763      5.624263
  C      -8.535904     -3.444419      4.509094
  C      -7.371563     -3.786421      3.797597
  C      -6.496887     -2.762770      3.244905
  O      -5.286609     -3.048768      2.915945
  C      -6.923697     -1.410042      2.909568
  F      -5.856669     -0.660961      2.496532
  S      -8.409617     -0.716979      2.866600
  C      -2.143223     -5.285295      5.613109
  C      -0.805036     -5.639057      5.908459
  C      -0.151538     -5.201093      7.048393
  C      -0.857209     -4.393074      7.938011
  F      -0.223792     -3.929233      9.042292
  C      -2.169447     -4.038180      7.720555
  C      -2.855519     -4.481988      6.570787
  C      -4.245172     -4.135152      6.363979
  O      -4.780341     -4.265182      5.178771
  C      -5.171395     -3.714932      7.390635
  F      -6.383877     -3.384704      6.836929
  S      -5.055132     -3.652107      9.029773
  H      -3.696686     -2.967205     -0.845499
  H      -3.628145     -0.602082     -1.529496
  H      -2.553014      0.552723      2.458387
  H      -7.845197     -7.182518      3.794303
  H      -9.900703     -6.526219      4.987769
  H      -8.749563     -2.403691      4.736247
  H      -0.238973     -6.234657      5.196612
  H       0.891445     -5.453916      7.237784
  H      -2.676431     -3.399048      8.438779
  N      -5.179158     -7.008077      5.349003
  N      -5.656221     -7.215743      6.322179
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.844473400029
  N      -3.222060     -3.942159      1.559774
  C      -2.868127     -4.850680      0.470353
  C      -2.523880     -6.192596      1.056076
  N      -3.573420     -6.563813      2.031273
  C      -4.803009     -6.985400      1.328251
  C      -5.954856     -6.875336      2.292097
  N      -5.860674     -5.588325      2.970300
  Mo     -4.055360     -4.658979      3.360649
  N      -2.726141     -5.742195      4.409946
  C      -2.156118     -7.011805      3.939643
  C      -3.093740     -7.626322      2.934678
  H      -2.017727     -7.697767      4.788756
  H      -1.158380     -6.855886      3.493359
  H      -3.959310     -8.069436      3.439429
  H      -2.593481     -8.417957      2.350529
  H      -6.902643     -6.951415      1.734166
  H      -5.944617     -7.717507      3.008760
  H      -4.960607     -6.316397      0.473968
  H      -4.688265     -8.013928      0.945446
  H      -1.994715     -4.457519     -0.073461
  H      -3.682990     -4.948132     -0.270746
  H      -1.560616     -6.139838      1.578307
  H      -2.455572     -6.969972      0.275222
  C      -3.148679     -2.603872      1.215067
  C      -3.403967     -2.207542     -0.123260
  C      -3.377759     -0.881601     -0.516650
  C      -3.069249      0.092921      0.435626
  F      -3.078390      1.396093      0.058156
  C      -2.775030     -0.229869      1.739604
  C      -2.789042     -1.577570      2.156298
  C      -2.420611     -1.961958      3.497267
  O      -2.812691     -3.091832      3.979498
  C      -1.552849     -1.181526      4.369746
  F      -1.477641     -1.757970      5.608970
  S      -0.640294      0.151110      4.086002
  C      -7.047519     -5.168821      3.577674
  C      -8.000308     -6.126226      3.995139
  C      -9.154940     -5.772961      4.680792
  C      -9.378574     -4.426508      4.951796
  F     -10.480587     -4.072289      5.658228
  C      -8.510407     -3.444061      4.522113
  C      -7.349872     -3.786249      3.804726
  C      -6.487327     -2.759158      3.236796
  O      -5.276166     -3.035786      2.899724
  C      -6.928042     -1.412659      2.898364
  F      -5.867843     -0.651638      2.486546
  S      -8.422398     -0.737650      2.844061
  C      -2.163637     -5.293175      5.614516
  C      -0.824872     -5.640482      5.911380
  C      -0.177888     -5.204443      7.056483
  C      -0.890518     -4.405246      7.948202
  F      -0.263418     -3.945513      9.058125
  C      -2.204120     -4.056202      7.727922
  C      -2.881743     -4.496575      6.571874
  C      -4.270489     -4.153237      6.354186
  O      -4.783036     -4.272985      5.154265
  C      -5.206180     -3.737747      7.369330
  F      -6.412333     -3.397918      6.805975
  S      -5.103593     -3.686117      9.010425
  H      -3.689522     -2.956509     -0.858971
  H      -3.623032     -0.589711     -1.538116
  H      -2.545234      0.558772      2.451234
  H      -7.810898     -7.183835      3.827230
  H      -9.859727     -6.528810      5.027830
  H      -8.728555     -2.402582      4.741710
  H      -0.250297     -6.229170      5.200371
  H       0.865513     -5.453919      7.248391
  H      -2.720040     -3.426087      8.448134
  N      -5.208457     -7.058141      5.428615
  N      -5.683725     -7.185494      6.418806
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.846359533864
  N      -3.218328     -3.938224      1.556432
  C      -2.889820     -4.847968      0.459994
  C      -2.530163     -6.185966      1.045492
  N      -3.573041     -6.559419      2.025762
  C      -4.809048     -6.980373      1.332654
  C      -5.949027     -6.880323      2.311073
  N      -5.850507     -5.593499      2.992341
  Mo     -4.052472     -4.656397      3.358782
  N      -2.730953     -5.744834      4.413308
  C      -2.143926     -7.000532      3.925732
  C      -3.088914     -7.619900      2.930360
  H      -1.985353     -7.690156      4.768592
  H      -1.154954     -6.824850      3.466763
  H      -3.951172     -8.055121      3.447329
  H      -2.596586     -8.416082      2.345828
  H      -6.905033     -6.960482      1.769334
  H      -5.920577     -7.721820      3.027529
  H      -4.979477     -6.303761      0.486933
  H      -4.693954     -8.005431      0.940567
  H      -2.030577     -4.456495     -0.107631
  H      -3.723170     -4.949388     -0.260141
  H      -1.566017     -6.122616      1.565056
  H      -2.457142     -6.964732      0.266282
  C      -3.140936     -2.599749      1.214224
  C      -3.396322     -2.200155     -0.123096
  C      -3.367939     -0.873228     -0.513499
  C      -3.057107      0.098370      0.440933
  F      -3.065533      1.402744      0.066826
  C      -2.760814     -0.227966      1.743606
  C      -2.776021     -1.576648      2.157370
  C      -2.405326     -1.963086      3.497481
  O      -2.806223     -3.088651      3.983116
  C      -1.529752     -1.188367      4.366900
  F      -1.458530     -1.762393      5.607634
  S      -0.602408      0.132920      4.077062
  C      -7.041254     -5.168913      3.591886
  C      -7.992029     -6.124819      4.015507
  C      -9.152636     -5.767778      4.689756
  C      -9.383673     -4.418881      4.941124
  F     -10.490380     -4.059920      5.637906
  C      -8.518504     -3.438253      4.501378
  C      -7.352035     -3.784791      3.795569
  C      -6.490590     -2.758765      3.223289
  O      -5.276318     -3.029710      2.893188
  C      -6.936209     -1.416411      2.874819
  F      -5.873620     -0.645553      2.486954
  S      -8.436693     -0.758717      2.778490
  C      -2.169304     -5.297625      5.618229
  C      -0.826544     -5.634120      5.909039
  C      -0.179409     -5.194792      7.053008
  C      -0.895669     -4.402499      7.947857
  F      -0.268880     -3.940091      9.057139
  C      -2.212437     -4.062538      7.731859
  C      -2.889782     -4.504791      6.576190
  C      -4.278420     -4.161903      6.355729
  O      -4.783100     -4.267907      5.149742
  C      -5.217619     -3.749807      7.367295
  F      -6.420227     -3.403355      6.800362
  S      -5.126456     -3.718927      9.010007
  H      -3.684313     -2.946909     -0.860226
  H      -3.613592     -0.578415     -1.534117
  H      -2.527491      0.558571      2.456528
  H      -7.798428     -7.183974      3.861491
  H      -9.857081     -6.522292      5.040457
  H      -8.743094     -2.394825      4.705338
  H      -0.249342     -6.217462      5.195682
  H       0.866368     -5.437149      7.241635
  H      -2.731857     -3.438456      8.454729
  N      -5.227648     -7.103179      5.501473
  N      -5.696900     -7.286578      6.480735
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.848069569742
  N      -3.213464     -3.932679      1.548980
  C      -2.910324     -4.842624      0.445575
  C      -2.539396     -6.178635      1.028462
  N      -3.573243     -6.554092      2.017387
  C      -4.814969     -6.979124      1.336625
  C      -5.944593     -6.888024      2.327123
  N      -5.844789     -5.600748      3.008528
  Mo     -4.050799     -4.652522      3.351723
  N      -2.734298     -5.744957      4.412494
  C      -2.128904     -6.984227      3.907084
  C      -3.080081     -7.610201      2.922724
  H      -1.945903     -7.678704      4.741167
  H      -1.150508     -6.785623      3.434580
  H      -3.937437     -8.040058      3.452450
  H      -2.593774     -8.410210      2.338433
  H      -6.906241     -6.973346      1.797572
  H      -5.901240     -7.728218      3.044140
  H      -4.999315     -6.298070      0.497761
  H      -4.698402     -8.001274      0.937390
  H      -2.064566     -4.453536     -0.143275
  H      -3.760775     -4.944389     -0.253943
  H      -1.573208     -6.106043      1.542586
  H      -2.465040     -6.958785      0.250770
  C      -3.131071     -2.594136      1.210401
  C      -3.386918     -2.189127     -0.125581
  C      -3.353687     -0.861296     -0.512071
  C      -3.037025      0.106261      0.444689
  F      -3.040944      1.411891      0.074545
  C      -2.739765     -0.225173      1.745639
  C      -2.761208     -1.574987      2.155895
  C      -2.392142     -1.964204      3.495060
  O      -2.802264     -3.084677      3.983084
  C      -1.509305     -1.194770      4.362131
  F      -1.447237     -1.761543      5.606499
  S      -0.572835      0.118836      4.067766
  C      -7.036444     -5.172134      3.603184
  C      -7.978405     -6.127249      4.047277
  C      -9.140299     -5.766608      4.717318
  C      -9.380559     -4.414853      4.943882
  F     -10.488165     -4.051017      5.636607
  C      -8.522911     -3.436088      4.485321
  C      -7.354470     -3.786709      3.784682
  C      -6.496979     -2.762132      3.202522
  O      -5.280526     -3.026821      2.879244
  C      -6.949740     -1.424780      2.841709
  F      -5.887303     -0.642456      2.477586
  S      -8.455998     -0.787212      2.705259
  C      -2.175432     -5.299937      5.618340
  C      -0.831355     -5.631119      5.910132
  C      -0.189465     -5.195063      7.058329
  C      -0.912505     -4.412820      7.956718
  F      -0.291515     -3.955057      9.071358
  C      -2.230126     -4.077921      7.739180
  C      -2.901016     -4.514035      6.577388
  C      -4.287736     -4.170081      6.351520
  O      -4.784974     -4.259443      5.141806
  C      -5.232649     -3.771067      7.362661
  F      -6.426025     -3.397644      6.793261
  S      -5.147684     -3.757196      9.006016
  H      -3.679306     -2.932293     -0.864470
  H      -3.599259     -0.562549     -1.531509
  H      -2.501280      0.558236      2.460318
  H      -7.776396     -7.187767      3.913062
  H      -9.838809     -6.519812      5.082520
  H      -8.754118     -2.390921      4.672269
  H      -0.250143     -6.208247      5.195166
  H       0.856966     -5.433195      7.248258
  H      -2.755275     -3.462167      8.465100
  N      -5.247331     -7.146300      5.571914
  N      -5.709388     -7.302641      6.558654
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.849224456499
  N      -3.206725     -3.926398      1.542311
  C      -2.935521     -4.836501      0.430403
  C      -2.554757     -6.172839      1.007142
  N      -3.573618     -6.549188      2.011740
  C      -4.821993     -6.983969      1.348838
  C      -5.942283     -6.896585      2.350343
  N      -5.845149     -5.603726      3.021357
  Mo     -4.047595     -4.643635      3.345423
  N      -2.729585     -5.739199      4.413236
  C      -2.105656     -6.960150      3.888377
  C      -3.062709     -7.597461      2.917097
  H      -1.892738     -7.659815      4.711277
  H      -1.140143     -6.735602      3.400461
  H      -3.911282     -8.027113      3.461358
  H      -2.579515     -8.399263      2.332668
  H      -6.908094     -6.991972      1.830474
  H      -5.885733     -7.731359      3.073011
  H      -5.022005     -6.303990      0.512706
  H      -4.703792     -8.005291      0.948077
  H      -2.104851     -4.451209     -0.181662
  H      -3.805843     -4.934681     -0.244706
  H      -1.582895     -6.093209      1.509096
  H      -2.486335     -6.954492      0.230648
  C      -3.121022     -2.587973      1.206503
  C      -3.382880     -2.177785     -0.127354
  C      -3.347087     -0.849389     -0.510475
  C      -3.022817      0.114846      0.447427
  F      -3.025571      1.421566      0.081151
  C      -2.720533     -0.221107      1.745779
  C      -2.744270     -1.572219      2.152808
  C      -2.376852     -1.964160      3.491078
  O      -2.797478     -3.078988      3.981934
  C      -1.485227     -1.202041      4.356717
  F      -1.421234     -1.772766      5.598612
  S      -0.521807      0.090317      4.055114
  C      -7.034410     -5.170321      3.613461
  C      -7.968227     -6.122764      4.080620
  C      -9.130002     -5.756247      4.747038
  C      -9.377955     -4.401289      4.947129
  F     -10.486874     -4.030673      5.634116
  C      -8.526906     -3.426278      4.468361
  C      -7.357359     -3.783277      3.772637
  C      -6.502457     -2.763635      3.177250
  O      -5.284496     -3.026192      2.862522
  C      -6.960433     -1.432030      2.798722
  F      -5.899098     -0.642800      2.449025
  S      -8.471129     -0.816737      2.617290
  C      -2.177203     -5.298332      5.621190
  C      -0.833197     -5.626965      5.918971
  C      -0.199949     -5.196881      7.073919
  C      -0.931196     -4.424143      7.974220
  F      -0.318382     -3.972322      9.096031
  C      -2.248327     -4.092025      7.751246
  C      -2.910953     -4.521351      6.581938
  C      -4.295313     -4.173954      6.348890
  O      -4.786583     -4.241460      5.136993
  C      -5.248864     -3.792571      7.360763
  F      -6.444424     -3.431428      6.789216
  S      -5.189910     -3.844358      9.005562
  H      -3.682400     -2.917601     -0.866669
  H      -3.596868     -0.547286     -1.527880
  H      -2.477733      0.559876      2.461476
  H      -7.758259     -7.184285      3.965978
  H      -9.822961     -6.506245      5.129256
  H      -8.763891     -2.379076      4.636306
  H      -0.246689     -6.196680      5.202406
  H       0.846475     -5.431601      7.267977
  H      -2.778932     -3.482833      8.478601
  N      -5.250827     -7.171053      5.618573
  N      -5.710963     -7.343950      6.604875
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.850278057562
  N      -3.199917     -3.920935      1.536574
  C      -2.962526     -4.830260      0.415906
  C      -2.573719     -6.168773      0.983060
  N      -3.575014     -6.546066      2.005257
  C      -4.829169     -6.993490      1.362008
  C      -5.939392     -6.908542      2.375239
  N      -5.846183     -5.608349      3.031689
  Mo     -4.044239     -4.636837      3.339110
  N      -2.722960     -5.735047      4.412322
  C      -2.082489     -6.937769      3.868371
  C      -3.044047     -7.586265      2.908951
  H      -1.840794     -7.642645      4.678915
  H      -1.129799     -6.688300      3.366964
  H      -3.882962     -8.018595      3.466527
  H      -2.562251     -8.388045      2.323397
  H      -6.909157     -7.016160      1.864885
  H      -5.869644     -7.736628      3.104738
  H      -5.045848     -6.317675      0.526363
  H      -4.708706     -8.015051      0.962668
  H      -2.146704     -4.449116     -0.218068
  H      -3.852249     -4.922217     -0.234503
  H      -1.594252     -6.085897      1.469577
  H      -2.516048     -6.950644      0.206224
  C      -3.111962     -2.582397      1.204206
  C      -3.381784     -2.165286     -0.126613
  C      -3.342079     -0.836004     -0.505125
  C      -3.006530      0.123756      0.453874
  F      -3.005442      1.431693      0.092088
  C      -2.698187     -0.218293      1.748958
  C      -2.726788     -1.570907      2.151571
  C      -2.361978     -1.966995      3.488504
  O      -2.793291     -3.076590      3.980659
  C      -1.463533     -1.211613      4.354237
  F      -1.418181     -1.770742      5.601879
  S      -0.492497      0.074596      4.052729
  C      -7.032636     -5.170556      3.622483
  C      -7.960535     -6.119169      4.109248
  C      -9.123338     -5.746302      4.769809
  C      -9.378786     -4.388752      4.943467
  F     -10.490915     -4.011111      5.621368
  C      -8.532546     -3.418383      4.446948
  C      -7.360359     -3.782456      3.759431
  C      -6.507073     -2.768616      3.151641
  O      -5.287780     -3.029738      2.845285
  C      -6.970311     -1.443612      2.754120
  F      -5.910979     -0.645072      2.422514
  S      -8.484506     -0.849814      2.538830
  C      -2.177585     -5.299965      5.622921
  C      -0.833806     -5.626074      5.927732
  C      -0.210041     -5.202117      7.089743
  C      -0.949738     -4.438923      7.991756
  F      -0.345500     -3.993509      9.120978
  C      -2.266062     -4.109049      7.762334
  C      -2.919430     -4.531838      6.585210
  C      -4.301789     -4.183220      6.346411
  O      -4.787631     -4.226190      5.132967
  C      -5.261729     -3.822534      7.362380
  F      -6.443113     -3.415143      6.792128
  S      -5.208443     -3.901934      9.006027
  H      -3.690480     -2.900517     -0.866685
  H      -3.597223     -0.529289     -1.519828
  H      -2.448404      0.559199      2.466045
  H      -7.743629     -7.181140      4.012361
  H      -9.812108     -6.492248      5.167213
  H      -8.775410     -2.369391      4.595038
  H      -0.241072     -6.187089      5.209350
  H       0.836355     -5.433187      7.288388
  H      -2.802300     -3.505961      8.490587
  N      -5.249293     -7.197577      5.659489
  N      -5.693772     -7.352744      6.656145
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.850936272423
  N      -3.195325     -3.915148      1.531678
  C      -2.983513     -4.823835      0.405929
  C      -2.588462     -6.164003      0.964580
  N      -3.576250     -6.542105      1.998585
  C      -4.833667     -7.001939      1.371498
  C      -5.933289     -6.916673      2.396727
  N      -5.842033     -5.608189      3.037001
  Mo     -4.042791     -4.630612      3.332702
  N      -2.722521     -5.729844      4.410118
  C      -2.069672     -6.919857      3.854873
  C      -3.030741     -7.576493      2.900535
  H      -1.812393     -7.626572      4.658150
  H      -1.124651     -6.654130      3.348398
  H      -3.862491     -8.013297      3.465236
  H      -2.547306     -8.375904      2.313280
  H      -6.907799     -7.037027      1.898451
  H      -5.849095     -7.736321      3.133840
  H      -5.064419     -6.333586      0.533498
  H      -4.710506     -8.025429      0.977988
  H      -2.178785     -4.445899     -0.243471
  H      -3.886281     -4.911631     -0.226271
  H      -1.602763     -6.082156      1.438663
  H      -2.540919     -6.944443      0.185867
  C      -3.106093     -2.576589      1.200896
  C      -3.380778     -2.154811     -0.127580
  C      -3.334904     -0.824965     -0.503347
  C      -2.987906      0.131109      0.455325
  F      -2.979574      1.439540      0.095519
  C      -2.676036     -0.215357      1.748368
  C      -2.712700     -1.568364      2.148647
  C      -2.352226     -1.967341      3.485575
  O      -2.792543     -3.073707      3.977061
  C      -1.451677     -1.217024      4.353410
  F      -1.411145     -1.777362      5.600533
  S      -0.465936      0.056724      4.049238
  C      -7.026747     -5.168697      3.631051
  C      -7.949244     -6.113983      4.133154
  C      -9.109660     -5.736797      4.795656
  C      -9.368189     -4.378483      4.955329
  F     -10.477538     -3.996495      5.635202
  C      -8.527392     -3.411586      4.443352
  C      -7.357892     -3.780429      3.754012
  C      -6.508454     -2.770868      3.133335
  O      -5.288563     -3.031031      2.828894
  C      -6.976082     -1.452334      2.720232
  F      -5.919380     -0.651385      2.387083
  S      -8.492011     -0.875705      2.479658
  C      -2.184205     -5.300000      5.624278
  C      -0.840092     -5.621481      5.933855
  C      -0.223935     -5.200112      7.100573
  C      -0.970528     -4.443922      8.002959
  F      -0.372539     -4.000844      9.136457
  C      -2.286896     -4.117819      7.768688
  C      -2.932747     -4.538474      6.586645
  C      -4.314556     -4.192757      6.342613
  O      -4.791526     -4.217389      5.125309
  C      -5.280983     -3.850965      7.358826
  F      -6.456788     -3.428488      6.789716
  S      -5.239890     -3.974329      8.998655
  H      -3.697331     -2.886175     -0.868057
  H      -3.593137     -0.514672     -1.516173
  H      -2.417914      0.559157      2.465875
  H      -7.729637     -7.175982      4.046431
  H      -9.794023     -6.479689      5.205670
  H      -8.772447     -2.362050      4.581701
  H      -0.240739     -6.174746      5.214881
  H       0.822734     -5.427064      7.302718
  H      -2.828276     -3.518824      8.496445
  N      -5.247049     -7.216136      5.687260
  N      -5.691446     -7.372317      6.683195
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.851987906814
  N      -3.185609     -3.904756      1.522880
  C      -3.007259     -4.814577      0.393051
  C      -2.607000     -6.157277      0.940068
  N      -3.579639     -6.534650      1.986562
  C      -4.841584     -7.010503      1.382016
  C      -5.923502     -6.925995      2.427068
  N      -5.831786     -5.607621      3.047891
  Mo     -4.039842     -4.619927      3.320924
  N      -2.722826     -5.723060      4.406690
  C      -2.057494     -6.897691      3.836185
  C      -3.018169     -7.562511      2.887465
  H      -1.783662     -7.607987      4.629985
  H      -1.121482     -6.612623      3.324491
  H      -3.841034     -8.003039      3.462310
  H      -2.534157     -8.359518      2.297855
  H      -6.906334     -7.062449      1.949744
  H      -5.816540     -7.734931      3.172358
  H      -5.093524     -6.352693      0.541272
  H      -4.714829     -8.036670      0.996785
  H      -2.216631     -4.443156     -0.276914
  H      -3.927033     -4.897446     -0.214626
  H      -1.613862     -6.080310      1.399869
  H      -2.573229     -6.934515      0.157727
  C      -3.096035     -2.566422      1.193896
  C      -3.378484     -2.137098     -0.130547
  C      -3.326186     -0.805869     -0.500615
  C      -2.964821      0.144423      0.458428
  F      -2.948959      1.453942      0.102787
  C      -2.647097     -0.209182      1.748179
  C      -2.691856     -1.563289      2.143442
  C      -2.336588     -1.967790      3.479863
  O      -2.791237     -3.070273      3.967677
  C      -1.431529     -1.229077      4.352681
  F      -1.418378     -1.778405      5.605114
  S      -0.429835      0.031792      4.050833
  C      -7.014214     -5.165512      3.647831
  C      -7.929328     -6.102970      4.174524
  C      -9.087202     -5.715785      4.836688
  C      -9.351175     -4.356129      4.968408
  F     -10.458118     -3.964501      5.646480
  C      -8.518308     -3.397163      4.429180
  C      -7.351462     -3.777316      3.742559
  C      -6.509348     -2.777698      3.096466
  O      -5.288080     -3.036079      2.795808
  C      -6.986632     -1.472276      2.655733
  F      -5.937197     -0.657410      2.334136
  S      -8.508112     -0.923210      2.399481
  C      -2.193937     -5.301308      5.624762
  C      -0.849258     -5.616128      5.941463
  C      -0.244199     -5.196615      7.114197
  C      -1.000124     -4.448927      8.016292
  F      -0.410499     -4.008061      9.155166
  C      -2.316713     -4.128975      7.775143
  C      -2.951254     -4.547889      6.586395
  C      -4.332851     -4.208525      6.335565
  O      -4.795701     -4.202945      5.112283
  C      -5.307676     -3.902308      7.354185
  F      -6.476249     -3.453372      6.793533
  S      -5.278576     -4.105998      8.983427
  H      -3.706131     -2.861914     -0.872449
  H      -3.590123     -0.489535     -1.510091
  H      -2.378388      0.560535      2.466962
  H      -7.706947     -7.165466      4.106637
  H      -9.766369     -6.451779      5.266735
  H      -8.768223     -2.346182      4.545714
  H      -0.239866     -6.159125      5.222934
  H       0.802684     -5.417788      7.321824
  H      -2.865490     -3.535204      8.501437
  N      -5.238433     -7.257779      5.751068
  N      -5.670764     -7.413619      6.753102
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.852790148933
  N      -3.176561     -3.891703      1.515874
  C      -3.025503     -4.801479      0.382563
  C      -2.623599     -6.147139      0.919535
  N      -3.585701     -6.524263      1.975228
  C      -4.851561     -7.011974      1.388026
  C      -5.919576     -6.930629      2.448458
  N      -5.826837     -5.607212      3.057941
  Mo     -4.040170     -4.607990      3.310176
  N      -2.725075     -5.717483      4.404180
  C      -2.049644     -6.877784      3.818760
  C      -3.010812     -7.547915      2.874820
  H      -1.761153     -7.592841      4.603701
  H      -1.121635     -6.575236      3.301696
  H      -3.825522     -7.992576      3.458379
  H      -2.526439     -8.342099      2.281987
  H      -6.908842     -7.077373      1.987807
  H      -5.794934     -7.733625      3.197341
  H      -5.120774     -6.361091      0.546734
  H      -4.721433     -8.039437      1.007413
  H      -2.246055     -4.435314     -0.303681
  H      -3.959117     -4.879973     -0.205136
  H      -1.625008     -6.076181      1.368824
  H      -2.601195     -6.920698      0.133191
  C      -3.085760     -2.554046      1.190039
  C      -3.371595     -2.117746     -0.131293
  C      -3.313341     -0.785188     -0.495437
  C      -2.942545      0.159489      0.465592
  F      -2.919916      1.470234      0.114475
  C      -2.622835     -0.200898      1.752996
  C      -2.674748     -1.556333      2.143085
  C      -2.327137     -1.966565      3.479342
  O      -2.794896     -3.066832      3.961011
  C      -1.421230     -1.238664      4.360119
  F      -1.418462     -1.793569      5.609818
  S      -0.389411     -0.002816      4.058785
  C      -7.005751     -5.163776      3.663883
  C      -7.908734     -6.094534      4.219964
  C      -9.061918     -5.698446      4.885808
  C      -9.332442     -4.337827      4.990281
  F     -10.434404     -3.937682      5.671434
  C      -8.511068     -3.385819      4.420567
  C      -7.349649     -3.775868      3.731256
  C      -6.515306     -2.786849      3.057908
  O      -5.292548     -3.044007      2.762069
  C      -7.000410     -1.495434      2.585510
  F      -5.956024     -0.688537      2.230367
  S      -8.524373     -0.986359      2.274587
  C      -2.202992     -5.302702      5.623839
  C      -0.858270     -5.613816      5.947299
  C      -0.262798     -5.195866      7.125144
  C      -1.026230     -4.454148      8.026471
  F      -0.443478     -4.014738      9.169699
  C      -2.342785     -4.139134      7.779447
  C      -2.967722     -4.556660      6.585109
  C      -4.349360     -4.222071      6.329055
  O      -4.801861     -4.186306      5.102960
  C      -5.331485     -3.949922      7.350601
  F      -6.487288     -3.456313      6.802996
  S      -5.305296     -4.216118      8.969693
  H      -3.706579     -2.836749     -0.875619
  H      -3.579744     -0.463040     -1.502410
  H      -2.347104      0.564243      2.473953
  H      -7.680822     -7.157280      4.171956
  H      -9.732984     -6.427964      5.339167
  H      -8.766087     -2.334025      4.517877
  H      -0.241472     -6.150164      5.229940
  H       0.783837     -5.413061      7.338136
  H      -2.897066     -3.548727      8.504036
  N      -5.227311     -7.307760      5.821542
  N      -5.645741     -7.463701      6.830103
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.853450332899
  N      -3.167072     -3.881371      1.507293
  C      -3.044612     -4.790074      0.370045
  C      -2.641726     -6.138716      0.898486
  N      -3.592425     -6.514928      1.965317
  C      -4.861988     -7.013712      1.394519
  C      -5.917969     -6.935763      2.468082
  N      -5.824919     -5.608448      3.067435
  Mo     -4.041487     -4.596451      3.298949
  N      -2.727362     -5.712039      4.400757
  C      -2.040235     -6.857210      3.800932
  C      -3.002195     -7.533912      2.862481
  H      -1.734997     -7.575717      4.577022
  H      -1.121491     -6.536602      3.277477
  H      -3.808034     -7.984455      3.453629
  H      -2.516595     -8.324478      2.265828
  H      -6.912416     -7.090966      2.021739
  H      -5.778137     -7.734183      3.219550
  H      -5.146445     -6.368159      0.553953
  H      -4.728425     -8.041837      1.016745
  H      -2.276722     -4.428704     -0.331784
  H      -3.991227     -4.863231     -0.197928
  H      -1.637556     -6.073268      1.335939
  H      -2.631652     -6.909785      0.109402
  C      -3.071812     -2.544924      1.183922
  C      -3.356006     -2.103652     -0.136108
  C      -3.287305     -0.770762     -0.497055
  C      -2.906789      0.169125      0.465202
  F      -2.871789      1.480193      0.115811
  C      -2.590076     -0.196175      1.751898
  C      -2.655465     -1.551828      2.139713
  C      -2.320159     -1.965079      3.477094
  O      -2.800437     -3.062818      3.953894
  C      -1.419329     -1.240932      4.365796
  F      -1.439278     -1.784868      5.619728
  S      -0.376377     -0.014034      4.067208
  C      -6.999451     -5.162812      3.678656
  C      -7.886991     -6.086665      4.268349
  C      -9.035497     -5.681852      4.937710
  C      -9.315198     -4.320862      5.011290
  F     -10.412950     -3.912212      5.694240
  C      -8.506981     -3.376201      4.409668
  C      -7.350165     -3.775708      3.718909
  C      -6.523616     -2.797666      3.019101
  O      -5.299389     -3.053625      2.727878
  C      -7.018210     -1.520036      2.518588
  F      -5.981422     -0.696984      2.179770
  S      -8.548505     -1.029630      2.208768
  C      -2.211000     -5.302715      5.621679
  C      -0.866894     -5.612286      5.952162
  C      -0.280257     -5.196468      7.134956
  C      -1.050334     -4.459338      8.034984
  F      -0.473827     -4.020626      9.181952
  C      -2.366479     -4.147896      7.782209
  C      -2.983075     -4.564106      6.582965
  C      -4.364430     -4.231233      6.320865
  O      -4.808076     -4.166348      5.093993
  C      -5.356010     -3.987700      7.341869
  F      -6.508277     -3.483442      6.797995
  S      -5.349321     -4.333547      8.946290
  H      -3.696765     -2.818229     -0.882249
  H      -3.551654     -0.444255     -1.503211
  H      -2.306448      0.565027      2.474316
  H      -7.650650     -7.148827      4.243056
  H      -9.696458     -6.404368      5.416732
  H      -8.768847     -2.324107      4.485058
  H      -0.244452     -6.144182      5.236231
  H       0.765906     -5.410876      7.353393
  H      -2.924959     -3.559063      8.504764
  N      -5.213197     -7.357824      5.894368
  N      -5.617902     -7.519688      6.906700
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.853902376402
  N      -3.157075     -3.871990      1.499695
  C      -3.067906     -4.778456      0.357349
  C      -2.663365     -6.130640      0.876052
  N      -3.599338     -6.505700      1.956879
  C      -4.872684     -7.015002      1.403651
  C      -5.915135     -6.941356      2.491461
  N      -5.822598     -5.610198      3.080483
  Mo     -4.041681     -4.584598      3.289839
  N      -2.726841     -5.706600      4.395279
  C      -2.027748     -6.835966      3.780195
  C      -2.990864     -7.520064      2.847916
  H      -1.703913     -7.556742      4.546554
  H      -1.120077     -6.496794      3.249266
  H      -3.786901     -7.979795      3.445006
  H      -2.503162     -8.304683      2.245176
  H      -6.914812     -7.105322      2.060211
  H      -5.758779     -7.735537      3.244594
  H      -5.172281     -6.372841      0.565680
  H      -4.735970     -8.042945      1.026563
  H      -2.313368     -4.421739     -0.360867
  H      -4.027836     -4.844290     -0.189029
  H      -1.652321     -6.071142      1.298176
  H      -2.668922     -6.899688      0.085040
  C      -3.056447     -2.536011      1.178994
  C      -3.341126     -2.090126     -0.139875
  C      -3.264859     -0.757210     -0.498325
  C      -2.878013      0.178856      0.465311
  F      -2.836139      1.490396      0.117960
  C      -2.563734     -0.190038      1.751347
  C      -2.636196     -1.546338      2.137308
  C      -2.313969     -1.962201      3.476561
  O      -2.805427     -3.057788      3.948042
  C      -1.420099     -1.243338      4.376448
  F      -1.473140     -1.773872      5.634673
  S      -0.362090     -0.026630      4.088890
  C      -6.993744     -5.160818      3.694367
  C      -7.867565     -6.077438      4.313962
  C      -9.015116     -5.664687      4.980652
  C      -9.306421     -4.304621      5.020149
  F     -10.404689     -3.888100      5.697512
  C      -8.509961     -3.367859      4.390170
  C      -7.353218     -3.775625      3.704987
  C      -6.532007     -2.808426      2.983641
  O      -5.306250     -3.063383      2.697726
  C      -7.034516     -1.544015      2.458086
  F      -6.003853     -0.721213      2.102352
  S      -8.569199     -1.075945      2.134165
  C      -2.215161     -5.304199      5.618770
  C      -0.871983     -5.612859      5.956240
  C      -0.295584     -5.205223      7.146850
  C      -1.074171     -4.479307      8.049033
  F      -0.506602     -4.049302      9.203938
  C      -2.389409     -4.169887      7.789933
  C      -2.994623     -4.575917      6.581649
  C      -4.373990     -4.240148      6.314157
  O      -4.810466     -4.144111      5.088198
  C      -5.368977     -4.013694      7.337215
  F      -6.511751     -3.478313      6.804835
  S      -5.365618     -4.403167      8.932063
  H      -3.687642     -2.800925     -0.886748
  H      -3.528643     -0.427206     -1.503511
  H      -2.277111      0.568541      2.475174
  H      -7.621826     -7.137874      4.312160
  H      -9.667214     -6.379786      5.482339
  H      -8.781033     -2.316431      4.440052
  H      -0.243476     -6.137482      5.240362
  H       0.749652     -5.418282      7.371237
  H      -2.954476     -3.588442      8.513747
  N      -5.186769     -7.409181      5.969258
  N      -5.574063     -7.564396      6.989749
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.854219650731
  N      -3.147630     -3.864019      1.491463
  C      -3.090664     -4.767769      0.344234
  C      -2.685527     -6.123647      0.853325
  N      -3.606096     -6.497392      1.948611
  C      -4.883471     -7.016340      1.412774
  C      -5.911118     -6.948087      2.515532
  N      -5.819968     -5.612955      3.094172
  Mo     -4.043314     -4.573947      3.280495
  N      -2.729570     -5.700758      4.387612
  C      -2.016870     -6.814394      3.759492
  C      -2.979197     -7.507143      2.832488
  H      -1.674465     -7.535310      4.517540
  H      -1.120746     -6.456529      3.221234
  H      -3.765831     -7.978668      3.433064
  H      -2.487347     -8.284199      2.223334
  H      -6.915977     -7.121816      2.100572
  H      -5.736014     -7.737568      3.269768
  H      -5.197895     -6.375328      0.579337
  H      -4.743950     -8.043259      1.034119
  H      -2.348133     -4.415750     -0.388462
  H      -4.062104     -4.824326     -0.182584
  H      -1.667582     -6.069879      1.259375
  H      -2.707389     -6.891417      0.061464
  C      -3.039685     -2.527712      1.173846
  C      -3.322616     -2.076728     -0.144560
  C      -3.235672     -0.744315     -0.501531
  C      -2.841653      0.187512      0.463326
  F      -2.788844      1.499148      0.117167
  C      -2.532948     -0.184804      1.749348
  C      -2.616221     -1.541111      2.134694
  C      -2.311107     -1.957890      3.477139
  O      -2.812902     -3.051151      3.943253
  C      -1.429354     -1.241725      4.391144
  F      -1.502248     -1.774304      5.647117
  S      -0.342875     -0.047423      4.115204
  C      -6.988439     -5.159438      3.710049
  C      -7.847009     -6.069753      4.359059
  C      -8.992914     -5.651447      5.025457
  C      -9.295892     -4.293404      5.034889
  F     -10.393253     -3.870737      5.710040
  C      -8.512692     -3.363617      4.377953
  C      -7.357560     -3.776956      3.693544
  C      -6.542721     -2.818712      2.952086
  O      -5.315896     -3.071949      2.669494
  C      -7.051914     -1.565971      2.405268
  F      -6.025931     -0.743880      2.036098
  S      -8.589827     -1.108976      2.076917
  C      -2.223327     -5.304590      5.615280
  C      -0.880197     -5.609580      5.957089
  C      -0.312091     -5.209611      7.154275
  C      -1.098406     -4.495189      8.058766
  F      -0.538348     -4.071766      9.219931
  C      -2.413444     -4.188804      7.795207
  C      -3.010339     -4.586947      6.580101
  C      -4.387383     -4.244910      6.305805
  O      -4.814816     -4.122023      5.080392
  C      -5.390369     -4.030209      7.325348
  F      -6.522157     -3.472031      6.795235
  S      -5.405650     -4.457518      8.911526
  H      -3.675697     -2.783307     -0.891954
  H      -3.496491     -0.411043     -1.506412
  H      -2.242944      0.571116      2.474511
  H      -7.590729     -7.127646      4.379056
  H      -9.634437     -6.360034      5.549538
  H      -8.792730     -2.313735      4.406226
  H      -0.245837     -6.125166      5.239911
  H       0.733000     -5.419572      7.382359
  H      -2.983743     -3.613648      8.519881
  N      -5.157212     -7.464868      6.046578
  N      -5.527915     -7.629187      7.072366
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.854413186406
  N      -3.139807     -3.857214      1.482652
  C      -3.115555     -4.757343      0.330761
  C      -2.710953     -6.117629      0.828699
  N      -3.613388     -6.490140      1.940228
  C      -4.895895     -7.017898      1.423800
  C      -5.906168     -6.954852      2.543311
  N      -5.816987     -5.614893      3.109641
  Mo     -4.044620     -4.563770      3.271921
  N      -2.731594     -5.693905      4.376767
  C      -2.005945     -6.792841      3.737116
  C      -2.966271     -7.495350      2.815090
  H      -1.644715     -7.512195      4.487660
  H      -1.122041     -6.416777      3.191078
  H      -3.742223     -7.981783      3.417924
  H      -2.468657     -8.262839      2.198478
  H      -6.916359     -7.140197      2.146864
  H      -5.709543     -7.738104      3.298809
  H      -5.226042     -6.376702      0.596513
  H      -4.754880     -8.043447      1.042230
  H      -2.384185     -4.410208     -0.415264
  H      -4.097660     -4.801576     -0.177068
  H      -1.685283     -6.070362      1.215894
  H      -2.751842     -6.884083      0.036488
  C      -3.023895     -2.520362      1.167938
  C      -3.304243     -2.064197     -0.150159
  C      -3.201368     -0.733130     -0.507397
  C      -2.794390      0.193684      0.456996
  F      -2.722588      1.504369      0.109993
  C      -2.492873     -0.182047      1.743374
  C      -2.594731     -1.537016      2.129883
  C      -2.308429     -1.952481      3.475956
  O      -2.819809     -3.042806      3.938106
  C      -1.441852     -1.234008      4.403111
  F      -1.563161     -1.737330      5.667236
  S      -0.355893     -0.035465      4.144042
  C      -6.983037     -5.157034      3.727198
  C      -7.825909     -6.061741      4.403827
  C      -8.970864     -5.640137      5.069964
  C      -9.286638     -4.285170      5.051389
  F     -10.383450     -3.858010      5.724915
  C      -8.516907     -3.361576      4.370126
  C      -7.362640     -3.778050      3.685716
  C      -6.554468     -2.827448      2.926081
  O      -5.326940     -3.079164      2.645171
  C      -7.069201     -1.585393      2.360077
  F      -6.046023     -0.775367      1.958718
  S      -8.608063     -1.138114      2.020049
  C      -2.231780     -5.305749      5.610429
  C      -0.888956     -5.607627      5.955566
  C      -0.329521     -5.221687      7.161566
  C      -1.124695     -4.524812      8.071569
  F      -0.574037     -4.115792      9.242521
  C      -2.439125     -4.219254      7.803565
  C      -3.026736     -4.601370      6.578717
  C      -4.399947     -4.247149      6.297605
  O      -4.817837     -4.099055      5.072510
  C      -5.409773     -4.036632      7.312846
  F      -6.531459     -3.461357      6.781534
  S      -5.446444     -4.491807      8.891603
  H      -3.666624     -2.765995     -0.897379
  H      -3.457753     -0.396885     -1.512445
  H      -2.194362      0.570458      2.468899
  H      -7.557796     -7.116263      4.444274
  H      -9.601015     -6.342975      5.615198
  H      -8.806300     -2.313939      4.379069
  H      -0.248056     -6.110144      5.234922
  H       0.715313     -5.429729      7.392733
  H      -3.015883     -3.655308      8.531964
  N      -5.115144     -7.521959      6.122845
  N      -5.466372     -7.688980      7.154969
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.854543668592
  N      -3.132709     -3.850473      1.475157
  C      -3.140561     -4.746402      0.319432
  C      -2.736575     -6.111356      0.804653
  N      -3.618692     -6.483529      1.932954
  C      -4.906196     -7.021125      1.437926
  C      -5.897030     -6.962477      2.575245
  N      -5.811936     -5.616223      3.126008
  Mo     -4.044897     -4.553696      3.264695
  N      -2.732252     -5.683938      4.365347
  C      -1.993571     -6.768667      3.716081
  C      -2.949683     -7.482945      2.798604
  H      -1.613366     -7.484715      4.460003
  H      -1.122225     -6.374448      3.162614
  H      -3.713158     -7.986460      3.403498
  H      -2.444307     -8.239317      2.174662
  H      -6.912060     -7.162849      2.199213
  H      -5.676107     -7.736623      3.333203
  H      -5.253590     -6.380616      0.617018
  H      -4.763945     -8.045556      1.054071
  H      -2.420006     -4.403900     -0.439173
  H      -4.132740     -4.776967     -0.169331
  H      -1.702897     -6.070683      1.171125
  H      -2.797692     -6.875862      0.012116
  C      -3.011350     -2.513290      1.162615
  C      -3.292881     -2.053383     -0.154518
  C      -3.176249     -0.724135     -0.513636
  C      -2.755155      0.198836      0.448379
  F      -2.666949      1.508100      0.099380
  C      -2.457683     -0.178920      1.734878
  C      -2.574628     -1.532243      2.123788
  C      -2.305510     -1.945137      3.473820
  O      -2.825705     -3.032201      3.932765
  C      -1.451506     -1.226705      4.413818
  F      -1.590452     -1.732491      5.675080
  S      -0.334539     -0.054957      4.166470
  C      -6.977612     -5.154519      3.742001
  C      -7.807364     -6.053552      4.441695
  C      -8.956370     -5.630699      5.100217
  C      -9.288506     -4.280547      5.049636
  F     -10.390756     -3.850867      5.712926
  C      -8.529257     -3.363050      4.348849
  C      -7.369383     -3.780441      3.674240
  C      -6.566729     -2.836286      2.900798
  O      -5.337921     -3.085106      2.623366
  C      -7.088133     -1.604582      2.318515
  F      -6.070022     -0.790474      1.912141
  S      -8.630222     -1.153572      1.998516
  C      -2.240272     -5.304378      5.605781
  C      -0.897620     -5.601610      5.954209
  C      -0.348246     -5.233592      7.170652
  C      -1.154584     -4.560212      8.088061
  F      -0.616166     -4.171773      9.271776
  C      -2.468149     -4.255125      7.814635
  C      -3.044062     -4.615164      6.577562
  C      -4.412513     -4.247565      6.289921
  O      -4.819843     -4.076027      5.064598
  C      -5.426661     -4.038050      7.301957
  F      -6.530980     -3.426089      6.776618
  S      -5.473116     -4.496241      8.879489
  H      -3.666516     -2.751077     -0.900015
  H      -3.431611     -0.386220     -1.518387
  H      -2.150960      0.571126      2.459546
  H      -7.525746     -7.103535      4.504544
  H      -9.577124     -6.328092      5.662873
  H      -8.830615     -2.318738      4.334652
  H      -0.248414     -6.086756      5.229091
  H       0.696382     -5.439162      7.404922
  H      -3.053764     -3.707516      8.548601
  N      -5.061480     -7.577702      6.197661
  N      -5.389156     -7.743562      7.237369
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.854611357449
  N      -3.132248     -3.849757      1.475416
  C      -3.144662     -4.744984      0.319637
  C      -2.741365     -6.110942      0.801388
  N      -3.619199     -6.483677      1.932380
  C      -4.907961     -7.022754      1.442634
  C      -5.894294     -6.962627      2.583600
  N      -5.810459     -5.613942      3.128868
  Mo     -4.043926     -4.552722      3.264909
  N      -2.733256     -5.681131      4.363796
  C      -1.992370     -6.764077      3.714426
  C      -2.946056     -7.481245      2.797177
  H      -1.609523     -7.478787      4.458087
  H      -1.122459     -6.367173      3.160419
  H      -3.706510     -7.988517      3.402644
  H      -2.437930     -8.235078      2.172544
  H      -6.910066     -7.167942      2.212481
  H      -5.667594     -7.732642      3.343786
  H      -5.258868     -6.383477      0.622212
  H      -4.766644     -8.047672      1.059748
  H      -2.425089     -4.403505     -0.440469
  H      -4.138301     -4.772427     -0.166273
  H      -1.706128     -6.072099      1.163788
  H      -2.806563     -6.874095      0.007962
  C      -3.010754     -2.512590      1.162914
  C      -3.296545     -2.051831     -0.152780
  C      -3.177924     -0.722950     -0.512616
  C      -2.750734      0.199170      0.447425
  F      -2.660015      1.508036      0.097832
  C      -2.450545     -0.179218      1.733206
  C      -2.569277     -1.532230      2.122686
  C      -2.300873     -1.944826      3.473206
  O      -2.823672     -3.029893      3.932570
  C      -1.444409     -1.229547      4.414160
  F      -1.589184     -1.733596      5.675522
  S      -0.319308     -0.065744      4.168292
  C      -6.976716     -5.151547      3.743540
  C      -7.806098     -6.049550      4.444886
  C      -8.956155     -5.626871      5.101604
  C      -9.290135     -4.277369      5.047305
  F     -10.393869     -3.847523      5.708017
  C      -8.530925     -3.360805      4.345449
  C      -7.369583     -3.778056      3.673225
  C      -6.567204     -2.834456      2.899204
  O      -5.338486     -3.083219      2.622454
  C      -7.088616     -1.603290      2.315633
  F      -6.069992     -0.793993      1.900090
  S      -8.629697     -1.153589      1.992206
  C      -2.243416     -5.303220      5.605810
  C      -0.899868     -5.597335      5.952904
  C      -0.350666     -5.231506      7.170051
  C      -1.158377     -4.562272      8.089120
  F      -0.621002     -4.175871      9.273960
  C      -2.472192     -4.258055      7.815942
  C      -3.048394     -4.616389      6.578289
  C      -4.415981     -4.246621      6.289275
  O      -4.819537     -4.072861      5.062744
  C      -5.434078     -4.041113      7.297801
  F      -6.539163     -3.435282      6.766680
  S      -5.495502     -4.517200      8.868968
  H      -3.675647     -2.748138     -0.896821
  H      -3.436822     -0.384668     -1.516311
  H      -2.140381      0.570168      2.456905
  H      -7.522390     -7.098708      4.511361
  H      -9.576192     -6.323657      5.665724
  H      -8.833271     -2.316835      4.328815
  H      -0.248913     -6.077028      5.225784
  H       0.694737     -5.434600      7.402799
  H      -3.058226     -3.712315      8.550738
  N      -5.051583     -7.586651      6.208647
  N      -5.363238     -7.769194      7.250599
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.854668311399
  N      -3.134630     -3.850223      1.476486
  C      -3.149588     -4.744722      0.320582
  C      -2.745217     -6.111336      0.798283
  N      -3.618290     -6.486411      1.931590
  C      -4.908010     -7.027399      1.447413
  C      -5.891203     -6.964116      2.590731
  N      -5.811601     -5.611712      3.127798
  Mo     -4.043078     -4.553511      3.265943
  N      -2.733239     -5.677591      4.361874
  C      -1.989748     -6.758970      3.712978
  C      -2.939678     -7.480736      2.795800
  H      -1.603700     -7.471765      4.456793
  H      -1.121001     -6.359238      3.158686
  H      -3.696132     -7.993197      3.401799
  H      -2.427051     -8.231123      2.170824
  H      -6.906754     -7.177125      2.223439
  H      -5.658595     -7.727788      3.355351
  H      -5.261939     -6.390579      0.626271
  H      -4.767834     -8.053401      1.066931
  H      -2.430942     -4.402947     -0.440509
  H      -4.144532     -4.770443     -0.162954
  H      -1.708478     -6.073084      1.156748
  H      -2.813356     -6.872501      0.003243
  C      -3.013490     -2.512897      1.163818
  C      -3.304721     -2.050993     -0.149855
  C      -3.182364     -0.722585     -0.510733
  C      -2.744771      0.197958      0.446098
  F      -2.648066      1.505923      0.095248
  C      -2.440363     -0.181673      1.730720
  C      -2.564570     -1.533798      2.121118
  C      -2.295206     -1.945816      3.471533
  O      -2.821080     -3.027775      3.932965
  C      -1.434317     -1.232039      4.410533
  F      -1.583791     -1.729919      5.673955
  S      -0.307580     -0.071380      4.161438
  C      -6.978399     -5.150060      3.741060
  C      -7.807959     -6.048329      4.442161
  C      -8.957723     -5.626862      5.099748
  C      -9.291719     -4.277186      5.047462
  F     -10.395197     -3.848138      5.709131
  C      -8.532133     -3.360079      4.346945
  C      -7.371368     -3.776317      3.672793
  C      -6.568756     -2.832035      2.900050
  O      -5.340359     -3.081265      2.624464
  C      -7.088498     -1.599617      2.316249
  F      -6.067481     -0.791774      1.902468
  S      -8.627174     -1.147729      1.989053
  C      -2.246643     -5.301517      5.606007
  C      -0.902167     -5.591715      5.952517
  C      -0.354223     -5.229293      7.171241
  C      -1.164901     -4.566546      8.092392
  F      -0.630386     -4.184264      9.279829
  C      -2.478853     -4.263674      7.818540
  C      -3.054074     -4.618518      6.579197
  C      -4.420636     -4.246741      6.288602
  O      -4.820159     -4.071250      5.060546
  C      -5.441629     -4.042505      7.293967
  F      -6.543576     -3.432668      6.758880
  S      -5.511943     -4.521370      8.862975
  H      -3.691147     -2.745300     -0.892062
  H      -3.445921     -0.383691     -1.513006
  H      -2.122647      0.566225      2.452798
  H      -7.522266     -7.096915      4.509633
  H      -9.576853     -6.324179      5.664211
  H      -8.833536     -2.315889      4.333141
  H      -0.248495     -6.064176      5.223088
  H       0.692028     -5.429145      7.402785
  H      -3.066502     -3.721629      8.554714
  N      -5.039441     -7.591275      6.204696
  N      -5.346644     -7.775775      7.247762
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.854708471120
  N      -3.136839     -3.849392      1.477500
  C      -3.159369     -4.742788      0.320864
  C      -2.751790     -6.110137      0.793194
  N      -3.617802     -6.488164      1.930470
  C      -4.908684     -7.032521      1.454667
  C      -5.886633     -6.966140      2.602334
  N      -5.813032     -5.608779      3.127930
  Mo     -4.042091     -4.552689      3.266755
  N      -2.732363     -5.672098      4.359355
  C      -1.984916     -6.750218      3.709111
  C      -2.931443     -7.478115      2.793176
  H      -1.593437     -7.460701      4.452262
  H      -1.119032     -6.345795      3.153551
  H      -3.682815     -7.996893      3.400256
  H      -2.413954     -8.224264      2.167156
  H      -6.902260     -7.189600      2.241543
  H      -5.644659     -7.721558      3.372208
  H      -5.267527     -6.399189      0.632866
  H      -4.769439     -8.059862      1.077330
  H      -2.445099     -4.400144     -0.444089
  H      -4.157491     -4.767594     -0.156315
  H      -1.712809     -6.072449      1.145422
  H      -2.824372     -6.868883     -0.003794
  C      -3.015194     -2.511991      1.164397
  C      -3.312830     -2.048949     -0.147036
  C      -3.186264     -0.721087     -0.509087
  C      -2.737186      0.197573      0.444160
  F      -2.634354      1.504602      0.091931
  C      -2.427513     -0.183358      1.727341
  C      -2.557434     -1.534535      2.118903
  C      -2.287396     -1.946201      3.469283
  O      -2.818300     -3.024109      3.933070
  C      -1.421583     -1.234529      4.406225
  F      -1.574419     -1.727569      5.671185
  S      -0.287306     -0.083106      4.152003
  C      -6.979824     -5.147713      3.740182
  C      -7.809181     -6.045063      4.443158
  C      -8.959889     -5.623677      5.098850
  C      -9.296103     -4.274532      5.042843
  F     -10.401190     -3.845668      5.701872
  C      -8.536438     -3.358146      4.341594
  C      -7.374091     -3.774141      3.670132
  C      -6.571380     -2.830391      2.897300
  O      -5.343237     -3.079617      2.623465
  C      -7.091632     -1.598192      2.311927
  F      -6.070047     -0.790010      1.899365
  S      -8.629597     -1.148366      1.982705
  C      -2.249067     -5.298540      5.605908
  C      -0.904286     -5.585766      5.953515
  C      -0.359913     -5.229521      7.175715
  C      -1.175506     -4.576404      8.099551
  F      -0.646202     -4.201923      9.291794
  C      -2.489258     -4.274767      7.823583
  C      -3.060266     -4.621637      6.579989
  C      -4.425457     -4.247315      6.287252
  O      -4.819931     -4.065502      5.057885
  C      -5.447745     -4.044306      7.290842
  F      -6.547444     -3.429592      6.754661
  S      -5.522974     -4.528987      8.857122
  H      -3.707190     -2.741193     -0.887099
  H      -3.455049     -0.381432     -1.509732
  H      -2.101328      0.562889      2.447461
  H      -7.521234     -7.092846      4.514206
  H      -9.578388     -6.320419      5.664742
  H      -8.838884     -2.314202      4.325620
  H      -0.247062     -6.050629      5.222332
  H       0.686633     -5.427122      7.407769
  H      -3.080503     -3.739365      8.561958
  N      -5.019046     -7.600319      6.208142
  N      -5.311945     -7.790467      7.254240
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.854732309826
  N      -3.137968     -3.848371      1.478314
  C      -3.167791     -4.740902      0.320758
  C      -2.756697     -6.108650      0.789262
  N      -3.617703     -6.489218      1.929325
  C      -4.909161     -7.036553      1.459509
  C      -5.883779     -6.967908      2.610076
  N      -5.815250     -5.606907      3.126668
  Mo     -4.041922     -4.551788      3.266664
  N      -2.731994     -5.668550      4.357902
  C      -1.980742     -6.743100      3.705437
  C      -2.925436     -7.475602      2.790991
  H      -1.584687     -7.452077      4.447599
  H      -1.117670     -6.334368      3.148776
  H      -3.673381     -7.998404      3.398972
  H      -2.404839     -8.219049      2.164280
  H      -6.899357     -7.199032      2.253939
  H      -5.635006     -7.717226      3.383774
  H      -5.271275     -6.406280      0.636793
  H      -4.770289     -8.065034      1.085019
  H      -2.458677     -4.397005     -0.448348
  H      -4.168942     -4.766435     -0.150048
  H      -1.716296     -6.070995      1.137229
  H      -2.831957     -6.865613     -0.009248
  C      -3.014865     -2.510913      1.164922
  C      -3.317396     -2.046619     -0.144790
  C      -3.188322     -0.718918     -0.506901
  C      -2.732093      0.197982      0.444527
  F      -2.626656      1.504805      0.092315
  C      -2.418179     -0.184314      1.726363
  C      -2.550876     -1.535195      2.118022
  C      -2.280610     -1.947649      3.468271
  O      -2.816859     -3.022031      3.933490
  C      -1.410311     -1.239178      4.403753
  F      -1.567067     -1.727588      5.669913
  S      -0.267910     -0.096926      4.145409
  C      -6.981046     -5.146245      3.739388
  C      -7.809525     -6.042211      4.445512
  C      -8.959564     -5.619380      5.101281
  C      -9.296532     -4.270435      5.042439
  F     -10.401191     -3.840649      5.701492
  C      -8.537776     -3.355337      4.338488
  C      -7.375959     -3.772603      3.667119
  C      -6.573515     -2.830385      2.892090
  O      -5.345689     -3.079460      2.619348
  C      -7.095153     -1.599590      2.303417
  F      -6.074076     -0.788271      1.896263
  S      -8.633389     -1.155069      1.969751
  C      -2.250948     -5.296765      5.605998
  C      -0.906157     -5.581969      5.955138
  C      -0.365034     -5.228787      7.179642
  C      -1.184163     -4.580877      8.104119
  F      -0.658281     -4.209429      9.298827
  C      -2.497916     -4.280962      7.826321
  C      -3.065558     -4.624347      6.580218
  C      -4.430278     -4.249263      6.285084
  O      -4.820261     -4.059614      5.055068
  C      -5.455171     -4.051316      7.286635
  F      -6.550833     -3.426987      6.752344
  S      -5.534047     -4.544461      8.850119
  H      -3.717122     -2.737239     -0.883495
  H      -3.460846     -0.378168     -1.506171
  H      -2.086882      0.560638      2.445485
  H      -7.521011     -7.089704      4.518996
  H      -9.577270     -6.314871      5.669593
  H      -8.840552     -2.311494      4.320703
  H      -0.246562     -6.043087      5.223671
  H       0.681520     -5.424818      7.412974
  H      -3.091528     -3.748882      8.565226
  N      -5.002894     -7.609029      6.212969
  N      -5.285115     -7.799438      7.261989
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.854749611509
  N      -3.139578     -3.846751      1.479137
  C      -3.173612     -4.739044      0.321038
  C      -2.759544     -6.106620      0.787778
  N      -3.618315     -6.489136      1.928860
  C      -4.909780     -7.038502      1.461882
  C      -5.883094     -6.968435      2.613610
  N      -5.817569     -5.605590      3.125222
  Mo     -4.042827     -4.550727      3.266461
  N      -2.732432     -5.666421      4.357580
  C      -1.978789     -6.738785      3.703469
  C      -2.923035     -7.473440      2.790235
  H      -1.580789     -7.447056      4.445275
  H      -1.117292     -6.327803      3.146290
  H      -3.669653     -7.997525      3.398729
  H      -2.401302     -8.216008      2.163335
  H      -6.898653     -7.203385      2.259846
  H      -5.630895     -7.714589      3.389289
  H      -5.273082     -6.410507      0.638045
  H      -4.770897     -8.067866      1.089731
  H      -2.468676     -4.393756     -0.451107
  H      -4.176713     -4.766673     -0.145428
  H      -1.718741     -6.068599      1.134253
  H      -2.835261     -6.862523     -0.011792
  C      -3.014571     -2.509325      1.165327
  C      -3.320102     -2.043911     -0.143267
  C      -3.188668     -0.716231     -0.504936
  C      -2.727539      0.198861      0.445748
  F      -2.620205      1.505753      0.094069
  C      -2.410695     -0.184771      1.726487
  C      -2.545949     -1.535450      2.117802
  C      -2.275441     -1.949274      3.467750
  O      -2.816605     -3.020694      3.934094
  C      -1.400986     -1.243899      4.401267
  F      -1.557867     -1.729772      5.668171
  S      -0.251357     -0.109851      4.137690
  C      -6.982315     -5.145404      3.739030
  C      -7.810380     -6.040337      4.447094
  C      -8.959535     -5.615637      5.103244
  C      -9.296407     -4.266724      5.042775
  F     -10.400190     -3.835887      5.702535
  C      -8.538437     -3.352737      4.336429
  C      -7.377473     -3.771707      3.664952
  C      -6.575639     -2.831143      2.887301
  O      -5.348052     -3.079259      2.614481
  C      -7.099930     -1.602326      2.295666
  F      -6.080857     -0.787131      1.892708
  S      -8.639435     -1.166739      1.955675
  C      -2.252100     -5.295241      5.606291
  C      -0.907470     -5.579292      5.956844
  C      -0.368962     -5.226836      7.182728
  C      -1.190335     -4.581194      8.106841
  F      -0.666475     -4.210318      9.302625
  C      -2.504245     -4.283057      7.827724
  C      -3.068848     -4.625222      6.580076
  C      -4.433491     -4.250755      6.283198
  O      -4.820399     -4.054259      5.052838
  C      -5.459251     -4.056614      7.283947
  F      -6.554658     -3.430016      6.752180
  S      -5.537390     -4.557582      8.845535
  H      -3.723517     -2.733262     -0.881113
  H      -3.463047     -0.374191     -1.503253
  H      -2.075541      0.558976      2.445114
  H      -7.522758     -7.088012      4.521725
  H      -9.577044     -6.310018      5.673160
  H      -8.841263     -2.308905      4.317177
  H      -0.246558     -6.039749      5.226162
  H       0.677329     -5.422246      7.417779
  H      -3.099735     -3.752797      8.566521
  N      -4.991150     -7.616160      6.218631
  N      -5.256219     -7.816025      7.270413
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.854758648102
  N      -3.140614     -3.845596      1.479870
  C      -3.176248     -4.737757      0.321428
  C      -2.760484     -6.105046      0.787749
  N      -3.618589     -6.488570      1.929139
  C      -4.909769     -7.039032      1.462398
  C      -5.883588     -6.968487      2.613677
  N      -5.818980     -5.605413      3.124313
  Mo     -4.043639     -4.550144      3.266412
  N      -2.732678     -5.666020      4.358063
  C      -1.977797     -6.737181      3.703059
  C      -2.922315     -7.472213      2.790490
  H      -1.579227     -7.445379      4.444684
  H      -1.116980     -6.325178      3.145679
  H      -3.668928     -7.995998      3.399260
  H      -2.400834     -8.215061      2.163654
  H      -6.899038     -7.203726      2.259686
  H      -5.631477     -7.714332      3.389740
  H      -5.272765     -6.412017      0.637745
  H      -4.770493     -8.068738      1.091355
  H      -2.473618     -4.391479     -0.452269
  H      -4.180293     -4.766731     -0.142945
  H      -1.719744     -6.066220      1.134178
  H      -2.835588     -6.860850     -0.012009
  C      -3.014178     -2.508257      1.165892
  C      -3.321587     -2.042171     -0.142068
  C      -3.189069     -0.714468     -0.503274
  C      -2.725685      0.199471      0.447365
  F      -2.618035      1.506618      0.096363
  C      -2.407001     -0.184979      1.727388
  C      -2.542848     -1.535737      2.118155
  C      -2.271810     -1.950974      3.467802
  O      -2.816373     -3.020296      3.934994
  C      -1.393540     -1.248830      4.399694
  F      -1.550858     -1.732305      5.667257
  S      -0.239002     -0.120048      4.132960
  C      -6.983108     -5.145431      3.738799
  C      -7.811053     -6.040003      4.447517
  C      -8.959591     -5.614076      5.104039
  C      -9.296037     -4.265076      5.043304
  F     -10.399169     -3.833663      5.703797
  C      -8.538405     -3.351572      4.335939
  C      -7.378062     -3.771714      3.664200
  C      -6.576918     -2.832150      2.884825
  O      -5.349459     -3.078751      2.611188
  C      -7.103846     -1.604864      2.291570
  F      -6.087165     -0.785761      1.892164
  S      -8.644607     -1.177357      1.945924
  C      -2.252248     -5.294637      5.606681
  C      -0.907762     -5.578442      5.957740
  C      -0.370206     -5.225101      7.183788
  C      -1.191953     -4.578830      8.107039
  F      -0.668160     -4.206335      9.302367
  C      -2.506090     -4.281651      7.827646
  C      -3.069778     -4.625145      6.580038
  C      -4.434615     -4.251440      6.282158
  O      -4.819949     -4.050908      5.051637
  C      -5.462060     -4.062117      7.281731
  F      -6.557167     -3.434185      6.751971
  S      -5.540375     -4.568722      8.842251
  H      -3.727176     -2.730978     -0.879234
  H      -3.464345     -0.371471     -1.501004
  H      -2.070250      0.558176      2.445836
  H      -7.524466     -7.087950      4.522410
  H      -9.577151     -6.307919      5.674586
  H      -8.840997     -2.307655      4.316232
  H      -0.246715     -6.039792      5.227767
  H       0.675912     -5.420300      7.419812
  H      -3.101913     -3.751051      8.565859
  N      -4.984759     -7.620426      6.222812
  N      -5.248975     -7.815669      7.275700
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.854764081336
  N      -3.141522     -3.844631      1.479882
  C      -3.176581     -4.736845      0.321500
  C      -2.760656     -6.103887      0.788252
  N      -3.619254     -6.487333      1.929360
  C      -4.910009     -7.038333      1.461472
  C      -5.884654     -6.967957      2.612041
  N      -5.819292     -5.605396      3.123814
  Mo     -4.044938     -4.549591      3.265874
  N      -2.734011     -5.666119      4.358476
  C      -1.979008     -6.737396      3.703851
  C      -2.923567     -7.471514      2.790710
  H      -1.581719     -7.445834      4.445851
  H      -1.117665     -6.325772      3.147105
  H      -3.670890     -7.994705      3.399058
  H      -2.402698     -8.214724      2.163794
  H      -6.900146     -7.201744      2.257208
  H      -5.633880     -7.714842      3.387537
  H      -5.272292     -6.411615      0.636302
  H      -4.769930     -8.068055      1.090846
  H      -2.474024     -4.390351     -0.452114
  H      -4.180480     -4.766070     -0.143134
  H      -1.720133     -6.064762      1.135320
  H      -2.835136     -6.860070     -0.011183
  C      -3.014116     -2.507358      1.165914
  C      -3.321780     -2.040866     -0.141854
  C      -3.187865     -0.713241     -0.502846
  C      -2.722989      0.199834      0.447889
  F      -2.614064      1.507012      0.097118
  C      -2.404101     -0.185105      1.727716
  C      -2.541260     -1.535771      2.118175
  C      -2.270357     -1.951907      3.467698
  O      -2.817015     -3.020082      3.935158
  C      -1.390179     -1.251773      4.398877
  F      -1.547088     -1.734691      5.666588
  S      -0.232804     -0.125881      4.130765
  C      -6.983303     -5.145468      3.738975
  C      -7.810799     -6.040062      4.448049
  C      -8.958600     -5.613617      5.105654
  C      -9.294536     -4.264524      5.045759
  F     -10.396652     -3.832873      5.707849
  C      -8.537481     -3.351114      4.337711
  C      -7.378138     -3.771879      3.664510
  C      -6.578118     -2.832826      2.883544
  O      -5.350644     -3.077867      2.608443
  C      -7.107120     -1.606834      2.289159
  F      -6.092385     -0.785286      1.890881
  S      -8.648681     -1.184387      1.940223
  C      -2.253602     -5.294132      5.606965
  C      -0.909270     -5.577927      5.958434
  C      -0.372150     -5.223407      7.184370
  C      -1.193845     -4.576021      8.106761
  F      -0.669925     -4.202159      9.301629
  C      -2.508037     -4.279059      7.827068
  C      -3.071205     -4.623912      6.579675
  C      -4.436032     -4.250696      6.281176
  O      -4.820352     -4.049070      5.050198
  C      -5.464029     -4.062283      7.279876
  F      -6.560314     -3.437578      6.750024
  S      -5.541631     -4.568722      8.840901
  H      -3.728669     -2.729357     -0.878608
  H      -3.462927     -0.369538     -1.500386
  H      -2.066211      0.557613      2.446088
  H      -7.524904     -7.088185      4.522758
  H      -9.575826     -6.307333      5.676709
  H      -8.839566     -2.307083      4.318727
  H      -0.248096     -6.040170      5.229176
  H       0.673814     -5.418601      7.421147
  H      -3.104100     -3.747868      8.564645
  N      -4.981639     -7.623573      6.226081
  N      -5.231215     -7.832942      7.279783
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.854767466557
  N      -3.142813     -3.844258      1.480148
  C      -3.176545     -4.736417      0.321740
  C      -2.760284     -6.103116      0.789032
  N      -3.619127     -6.486392      1.930193
  C      -4.909529     -7.037749      1.460961
  C      -5.885376     -6.967951      2.610434
  N      -5.819246     -5.606170      3.124168
  Mo     -4.045521     -4.549698      3.266087
  N      -2.733982     -5.666568      4.359098
  C      -1.979133     -6.737913      3.704766
  C      -2.923938     -7.471236      2.791342
  H      -1.582286     -7.446679      4.446763
  H      -1.117451     -6.326528      3.148148
  H      -3.671740     -7.993805      3.399706
  H      -2.403928     -8.214909      2.164298
  H      -6.900695     -7.199954      2.253890
  H      -5.636681     -7.716295      3.385241
  H      -5.271182     -6.410813      0.635663
  H      -4.768534     -8.067201      1.090039
  H      -2.473517     -4.389644     -0.451392
  H      -4.180152     -4.765519     -0.143661
  H      -1.719927     -6.062790      1.136588
  H      -2.833841     -6.860119     -0.009661
  C      -3.015007     -2.506938      1.166453
  C      -3.323744     -2.039888     -0.140870
  C      -3.188958     -0.712317     -0.501682
  C      -2.721952      0.199950      0.448848
  F      -2.611910      1.507118      0.098277
  C      -2.402059     -0.185584      1.728260
  C      -2.540253     -1.536209      2.118387
  C      -2.268165     -1.953180      3.467445
  O      -2.816231     -3.020092      3.935816
  C      -1.384971     -1.254823      4.397012
  F      -1.540130     -1.737266      5.665064
  S      -0.226451     -0.130366      4.126973
  C      -6.983564     -5.146353      3.739026
  C      -7.811237     -6.041595      4.447108
  C      -8.959446     -5.615665      5.104323
  C      -9.295591     -4.266544      5.045072
  F     -10.398222     -3.835535      5.706796
  C      -8.538301     -3.352616      4.338061
  C      -7.378473     -3.772961      3.665188
  C      -6.579186     -2.833395      2.884467
  O      -5.351571     -3.076301      2.608308
  C      -7.110096     -1.607808      2.290474
  F      -6.097026     -0.783675      1.893950
  S      -8.652153     -1.189719      1.938257
  C      -2.253311     -5.293760      5.607141
  C      -0.909023     -5.577866      5.958531
  C      -0.371667     -5.222807      7.184236
  C      -1.192991     -4.574691      8.106363
  F      -0.668724     -4.200362      9.300972
  C      -2.507153     -4.277340      7.826782
  C      -3.070578     -4.622785      6.579646
  C      -4.435292     -4.249535      6.281178
  O      -4.819464     -4.048251      5.049827
  C      -5.463937     -4.062337      7.279212
  F      -6.561547     -3.441073      6.748649
  S      -5.541544     -4.567119      8.841144
  H      -3.732324     -2.728083     -0.876994
  H      -3.464661     -0.367904     -1.498797
  H      -2.062615      0.556692      2.446368
  H      -7.525312     -7.089745      4.521606
  H      -9.576795     -6.309853      5.674706
  H      -8.840273     -2.308520      4.319718
  H      -0.248046     -6.040481      5.229351
  H       0.674277     -5.417994      7.421125
  H      -3.103064     -3.745779      8.564182
  N      -4.978549     -7.624753      6.226705
  N      -5.239573     -7.818282      7.280719
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.854770253564
  N      -3.143216     -3.844165      1.479930
  C      -3.177030     -4.736022      0.321445
  C      -2.760866     -6.102748      0.788644
  N      -3.619313     -6.485583      1.930282
  C      -4.909628     -7.037470      1.461057
  C      -5.885282     -6.968117      2.610736
  N      -5.818865     -5.606346      3.124667
  Mo     -4.045964     -4.549593      3.265821
  N      -2.734470     -5.666406      4.359122
  C      -1.979490     -6.737483      3.704912
  C      -2.923875     -7.470766      2.790920
  H      -1.582512     -7.446347      4.446692
  H      -1.117741     -6.325860      3.148529
  H      -3.671355     -7.994022      3.399097
  H      -2.403717     -8.213875      2.163386
  H      -6.900618     -7.200016      2.254203
  H      -5.636625     -7.716585      3.385418
  H      -5.271798     -6.410576      0.635930
  H      -4.767883     -8.066728      1.089930
  H      -2.473481     -4.389408     -0.451339
  H      -4.180493     -4.764329     -0.144282
  H      -1.720290     -6.062224      1.135629
  H      -2.834886     -6.860128     -0.009599
  C      -3.015380     -2.506780      1.166565
  C      -3.324548     -2.039412     -0.140484
  C      -3.189021     -0.711939     -0.501360
  C      -2.720492      0.199948      0.448825
  F      -2.609252      1.506945      0.098100
  C      -2.400239     -0.185898      1.728095
  C      -2.539429     -1.536420      2.118216
  C      -2.267084     -1.953605      3.467135
  O      -2.815819     -3.020002      3.935656
  C      -1.382816     -1.255957      4.396442
  F      -1.538027     -1.738386      5.664529
  S      -0.223717     -0.132254      4.126357
  C      -6.983383     -5.146440      3.739434
  C      -7.810578     -6.041686      4.448037
  C      -8.958975     -5.616139      5.105133
  C      -9.295774     -4.267180      5.045248
  F     -10.398649     -3.836419      5.706731
  C      -8.538788     -3.353261      4.338011
  C      -7.378714     -3.773286      3.665206
  C      -6.580026     -2.833486      2.884265
  O      -5.352249     -3.075426      2.607822
  C      -7.111660     -1.608238      2.290006
  F      -6.098977     -0.783518      1.893422
  S      -8.653683     -1.190823      1.937654
  C      -2.254329     -5.293503      5.607195
  C      -0.910150     -5.577888      5.958945
  C      -0.372946     -5.223363      7.184850
  C      -1.194450     -4.575469      8.106994
  F      -0.670582     -4.201895      9.302036
  C      -2.508339     -4.277404      7.826966
  C      -3.071687     -4.622241      6.579550
  C      -4.436086     -4.248343      6.280813
  O      -4.819650     -4.047611      5.049048
  C      -5.465125     -4.060438      7.278229
  F      -6.562429     -3.439513      6.746432
  S      -5.543910     -4.562818      8.840676
  H      -3.734069     -2.727378     -0.876336
  H      -3.465220     -0.367213     -1.498234
  H      -2.059665      0.556086      2.445976
  H      -7.523911     -7.089582      4.523118
  H      -9.575893     -6.310352      5.675930
  H      -8.840937     -2.309234      4.319558
  H      -0.248880     -6.039985      5.229678
  H       0.672962     -5.418608      7.421858
  H      -3.104348     -3.745834      8.564276
  N      -4.975425     -7.626331      6.227181
  N      -5.230547     -7.822729      7.282059
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.854772586591
  N      -3.143589     -3.844213      1.479618
  C      -3.177808     -4.735703      0.320934
  C      -2.761448     -6.102426      0.788041
  N      -3.619405     -6.484828      1.930244
  C      -4.909698     -7.037311      1.461394
  C      -5.884931     -6.968456      2.611510
  N      -5.818627     -5.606473      3.125111
  Mo     -4.046278     -4.549595      3.265481
  N      -2.734704     -5.666091      4.359226
  C      -1.979423     -6.736522      3.704681
  C      -2.923416     -7.470124      2.790381
  H      -1.581711     -7.445529      4.445932
  H      -1.117883     -6.324348      3.148319
  H      -3.670301     -7.994267      3.398531
  H      -2.402879     -8.212487      2.162330
  H      -6.900264     -7.200841      2.255313
  H      -5.635751     -7.716593      3.386315
  H      -5.272703     -6.410508      0.636554
  H      -4.767245     -8.066375      1.090023
  H      -2.474000     -4.389109     -0.451668
  H      -4.181243     -4.763614     -0.144818
  H      -1.720651     -6.061614      1.134358
  H      -2.835975     -6.860133     -0.009813
  C      -3.015865     -2.506700      1.166636
  C      -3.325878     -2.038867     -0.139987
  C      -3.190052     -0.711387     -0.500733
  C      -2.720048      0.200137      0.449099
  F      -2.608210      1.507050      0.098435
  C      -2.398877     -0.186187      1.728038
  C      -2.538633     -1.536705      2.118006
  C      -2.265494     -1.954246      3.466622
  O      -2.814773     -3.020144      3.935311
  C      -1.379735     -1.257258      4.395353
  F      -1.534407     -1.740018      5.663438
  S      -0.220299     -0.134317      4.124664
  C      -6.983171     -5.146486      3.739838
  C      -7.809756     -6.041493      4.449445
  C      -8.958260     -5.616186      5.106415
  C      -9.295839     -4.267414      5.045359
  F     -10.398930     -3.836739      5.706490
  C      -8.539315     -3.353726      4.337391
  C      -7.379043     -3.773535      3.664714
  C      -6.580857     -2.833549      2.883433
  O      -5.352894     -3.074702      2.607217
  C      -7.113124     -1.608720      2.288544
  F      -6.100511     -0.783429      1.892438
  S      -8.655003     -1.192013      1.935719
  C      -2.255293     -5.293312      5.607377
  C      -0.911332     -5.578168      5.959981
  C      -0.374699     -5.224721      7.186391
  C      -1.196771     -4.577420      8.108566
  F      -0.673807     -4.205205      9.304447
  C      -2.510199     -4.278486      7.827643
  C      -3.073013     -4.621937      6.579522
  C      -4.436932     -4.247156      6.280286
  O      -4.819769     -4.046722      5.048179
  C      -5.466183     -4.058267      7.277316
  F      -6.562841     -3.436513      6.744357
  S      -5.546328     -4.559082      8.839863
  H      -3.736252     -2.726512     -0.875681
  H      -3.467219     -0.366292     -1.497219
  H      -2.057135      0.555443      2.445739
  H      -7.522118     -7.089080      4.525297
  H      -9.574660     -6.310218      5.677979
  H      -8.841792     -2.309808      4.318405
  H      -0.249599     -6.039663      5.230728
  H       0.671065     -5.420246      7.423786
  H      -3.106528     -3.747107      8.564862
  N      -4.970974     -7.627694      6.226598
  N      -5.221004     -7.824150      7.282672
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.854774158295
  N      -3.143841     -3.844206      1.479403
  C      -3.178551     -4.735336      0.320452
  C      -2.761948     -6.102053      0.787542
  N      -3.619569     -6.484125      1.930179
  C      -4.909862     -7.037079      1.461700
  C      -5.884696     -6.968720      2.612230
  N      -5.818585     -5.606572      3.125532
  Mo     -4.046607     -4.549638      3.265183
  N      -2.734953     -5.665941      4.359572
  C      -1.979253     -6.735510      3.704341
  C      -2.923047     -7.469425      2.789981
  H      -1.580690     -7.444729      4.444950
  H      -1.118075     -6.322655      3.147910
  H      -3.669460     -7.994200      3.398149
  H      -2.402167     -8.211206      2.161551
  H      -6.900060     -7.201569      2.256438
  H      -5.634890     -7.716543      3.387110
  H      -5.273556     -6.410272      0.637173
  H      -4.766921     -8.065974      1.090057
  H      -2.474812     -4.388607     -0.452152
  H      -4.182052     -4.763289     -0.145091
  H      -1.721035     -6.061071      1.133444
  H      -2.836855     -6.859975     -0.010060
  C      -3.016205     -2.506567      1.166764
  C      -3.327010     -2.038262     -0.139465
  C      -3.191213     -0.710687     -0.499894
  C      -2.720322      0.200510      0.449811
  F      -2.608508      1.507475      0.099461
  C      -2.398162     -0.186342      1.728368
  C      -2.537976     -1.536949      2.118005
  C      -2.263878     -1.955041      3.466271
  O      -2.813495     -3.020597      3.935024
  C      -1.376597     -1.258725      4.394297
  F      -1.530316     -1.741976      5.662350
  S      -0.216897     -0.136507      4.122618
  C      -6.983043     -5.146474      3.740278
  C      -7.809094     -6.041088      4.450969
  C      -8.957664     -5.615722      5.107730
  C      -9.295920     -4.267148      5.045230
  F     -10.399183     -3.836335      5.705924
  C      -8.539849     -3.353860      4.336270
  C      -7.379389     -3.773706      3.663962
  C      -6.581567     -2.833775      2.882139
  O      -5.353438     -3.074336      2.606368
  C      -7.114578     -1.609578      2.286381
  F      -6.102165     -0.783716      1.890590
  S      -8.656491     -1.194245      1.932725
  C      -2.256111     -5.293462      5.607762
  C      -0.912419     -5.578939      5.961255
  C      -0.376376     -5.226381      7.188102
  C      -1.198855     -4.579191      8.110120
  F      -0.676584     -4.207872      9.306594
  C      -2.511838     -4.279446      7.828339
  C      -3.074154     -4.621902      6.579657
  C      -4.437590     -4.246215      6.279785
  O      -4.819746     -4.045575      5.047493
  C      -5.467052     -4.056487      7.276541
  F      -6.562575     -3.432633      6.742970
  S      -5.548777     -4.557361      8.838730
  H      -3.737884     -2.725607     -0.875170
  H      -3.469192     -0.365230     -1.496030
  H      -2.055617      0.554948      2.446046
  H      -7.520686     -7.088423      4.527575
  H      -9.573679     -6.309397      5.680130
  H      -8.842783     -2.310084      4.316290
  H      -0.250400     -6.040283      5.232152
  H       0.669184     -5.422404      7.425968
  H      -3.108325     -3.747903      8.565330
  N      -4.966112     -7.629100      6.225989
  N      -5.210274     -7.824816      7.283579
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.854776677351
  N      -3.143948     -3.844181      1.478968
  C      -3.179053     -4.734884      0.319655
  C      -2.762229     -6.101588      0.786929
  N      -3.619687     -6.483200      1.929959
  C      -4.910008     -7.036545      1.461780
  C      -5.884459     -6.968870      2.612725
  N      -5.818461     -5.606664      3.125995
  Mo     -4.046981     -4.549780      3.264634
  N      -2.735363     -5.665977      4.360320
  C      -1.979048     -6.734308      3.703949
  C      -2.922691     -7.468487      2.789582
  H      -1.579472     -7.443954      4.443648
  H      -1.118353     -6.320512      3.147464
  H      -3.668767     -7.993729      3.397722
  H      -2.401420     -8.209739      2.160867
  H      -6.899908     -7.202023      2.257396
  H      -5.633956     -7.716492      3.387538
  H      -5.274329     -6.409502      0.637722
  H      -4.766678     -8.065205      1.089655
  H      -2.475517     -4.387872     -0.452979
  H      -4.182635     -4.763255     -0.145639
  H      -1.721294     -6.060508      1.132652
  H      -2.837465     -6.859763     -0.010400
  C      -3.016603     -2.506365      1.166743
  C      -3.328539     -2.037486     -0.138981
  C      -3.193463     -0.709655     -0.498779
  C      -2.722233      0.201252      0.451010
  F      -2.611454      1.508471      0.101375
  C      -2.398588     -0.186293      1.729004
  C      -2.537514     -1.537169      2.117967
  C      -2.261648     -1.956225      3.465671
  O      -2.811160     -3.021619      3.934434
  C      -1.372205     -1.260807      4.392534
  F      -1.524043     -1.744903      5.660521
  S      -0.212481     -0.139218      4.119189
  C      -6.982722     -5.146344      3.740842
  C      -7.807961     -6.040331      4.453183
  C      -8.956341     -5.614605      5.110013
  C      -9.295233     -4.266253      5.045717
  F     -10.398373     -3.835002      5.706262
  C      -8.539917     -3.353617      4.335059
  C      -7.379550     -3.773782      3.662873
  C      -6.582195     -2.834181      2.879937
  O      -5.353879     -3.074150      2.604843
  C      -7.116275     -1.611094      2.282693
  F      -6.104277     -0.784441      1.887184
  S      -8.658383     -1.198022      1.927605
  C      -2.257278     -5.294084      5.608610
  C      -0.914111     -5.580762      5.963593
  C      -0.379124     -5.229447      7.191153
  C      -1.202138     -4.582069      8.112735
  F      -0.680850     -4.211911      9.310004
  C      -2.514417     -4.281015      7.829564
  C      -3.075779     -4.622088      6.580014
  C      -4.438372     -4.244841      6.278920
  O      -4.819515     -4.043659      5.046466
  C      -5.468228     -4.053838      7.275245
  F      -6.561781     -3.426350      6.741095
  S      -5.552577     -4.556239      8.836543
  H      -3.739644     -2.724535     -0.874840
  H      -3.472458     -0.363778     -1.494489
  H      -2.055583      0.554649      2.446823
  H      -7.518694     -7.087390      4.530675
  H      -9.571809     -6.307667      5.683738
  H      -8.843427     -2.310022      4.313693
  H      -0.251746     -6.042293      5.234920
  H       0.666017     -5.426539      7.429960
  H      -3.111117     -3.749084      8.566125
  N      -4.958761     -7.630755      6.224628
  N      -5.194140     -7.823523      7.284759
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.854779868155
  N      -3.143845     -3.844153      1.478487
  C      -3.179040     -4.734500      0.318870
  C      -2.762259     -6.101232      0.786424
  N      -3.619780     -6.482369      1.929687
  C      -4.910194     -7.035795      1.461664
  C      -5.884342     -6.968761      2.612929
  N      -5.818184     -5.606688      3.126626
  Mo     -4.047314     -4.550053      3.264104
  N      -2.736074     -5.666390      4.361471
  C      -1.979113     -6.733463      3.703820
  C      -2.922601     -7.467662      2.789358
  H      -1.578804     -7.443692      4.442605
  H      -1.118833     -6.318686      3.147440
  H      -3.668682     -7.993059      3.397311
  H      -2.400978     -8.208603      2.160571
  H      -6.899948     -7.201810      2.258017
  H      -5.633327     -7.716473      3.387457
  H      -5.274814     -6.408263      0.638120
  H      -4.766835     -8.064227      1.088948
  H      -2.475724     -4.387184     -0.453780
  H      -4.182667     -4.763446     -0.146298
  H      -1.721389     -6.060330      1.132261
  H      -2.837780     -6.859577     -0.010715
  C      -3.017083     -2.506142      1.166648
  C      -3.330121     -2.036739     -0.138606
  C      -3.196350     -0.708530     -0.497585
  C      -2.725518      0.202200      0.452528
  F      -2.616503      1.509821      0.103850
  C      -2.400337     -0.186025      1.729940
  C      -2.537635     -1.537279      2.117997
  C      -2.259458     -1.957483      3.465014
  O      -2.807928     -3.023183      3.933705
  C      -1.368010     -1.262624      4.390502
  F      -1.517008     -1.747872      5.658387
  S      -0.209032     -0.140868      4.115107
  C      -6.982330     -5.146037      3.741443
  C      -7.806866     -6.039404      4.455254
  C      -8.955090     -5.613165      5.112057
  C      -9.294463     -4.265036      5.045984
  F     -10.397470     -3.833213      5.706330
  C      -8.539811     -3.353076      4.333650
  C      -7.379522     -3.773703      3.661760
  C      -6.582452     -2.834658      2.877587
  O      -5.353963     -3.074278      2.603260
  C      -7.117549     -1.612885      2.278702
  F      -6.106126     -0.785729      1.882637
  S      -8.660023     -1.202150      1.922370
  C      -2.258626     -5.295318      5.609896
  C      -0.916119     -5.583660      5.966426
  C      -0.382218     -5.233600      7.194716
  C      -1.205502     -4.585503      8.115690
  F      -0.685004     -4.216423      9.313637
  C      -2.516974     -4.282698      7.831072
  C      -3.077384     -4.622500      6.580694
  C      -4.438863     -4.243060      6.278072
  O      -4.818886     -4.041163      5.045509
  C      -5.469226     -4.050112      7.273819
  F      -6.559913     -3.417606      6.739339
  S      -5.557093     -4.555177      8.833891
  H      -3.741021     -2.723588     -0.874763
  H      -3.476178     -0.362305     -1.492939
  H      -2.057346      0.554642      2.448055
  H      -7.516914     -7.086231      4.533584
  H      -9.570155     -6.305567      5.687005
  H      -8.843946     -2.309679      4.310738
  H      -0.253552     -6.045743      5.238300
  H       0.662389     -5.432201      7.434595
  H      -3.113668     -3.750025      8.567102
  N      -4.950165     -7.632195      6.222588
  N      -5.172749     -7.821924      7.286048
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.854783925268
  N      -3.143233     -3.844172      1.477519
  C      -3.178307     -4.734179      0.317665
  C      -2.761777     -6.100994      0.785575
  N      -3.619487     -6.481597      1.929026
  C      -4.910156     -7.034744      1.461136
  C      -5.884020     -6.968339      2.612705
  N      -5.817313     -5.606610      3.127422
  Mo     -4.047404     -4.550595      3.263223
  N      -2.737344     -5.667372      4.363263
  C      -1.979373     -6.732835      3.703978
  C      -2.922393     -7.466861      2.789042
  H      -1.578538     -7.443952      4.441676
  H      -1.119478     -6.316649      3.148064
  H      -3.668854     -7.992242      3.396493
  H      -2.400240     -8.207607      2.160459
  H      -6.899892     -7.200805      2.258239
  H      -5.632636     -7.716473      3.386668
  H      -5.274795     -6.406382      0.638228
  H      -4.767232     -8.062938      1.087632
  H      -2.475319     -4.386509     -0.455076
  H      -4.182002     -4.763853     -0.147421
  H      -1.721019     -6.060528      1.131735
  H      -2.837617     -6.859460     -0.011417
  C      -3.017849     -2.505894      1.166127
  C      -3.332606     -2.035988     -0.138507
  C      -3.201600     -0.707136     -0.496284
  C      -2.732255      0.203642      0.454444
  F      -2.626749      1.511966      0.107231
  C      -2.404791     -0.185304      1.731076
  C      -2.538581     -1.537232      2.117712
  C      -2.256482     -1.959035      3.463687
  O      -2.802124     -3.025806      3.932294
  C      -1.362625     -1.264430      4.387185
  F      -1.507212     -1.751172      5.654957
  S      -0.205374     -0.141591      4.108933
  C      -6.981386     -5.145381      3.742134
  C      -7.804911     -6.038008      4.457871
  C      -8.952651     -5.610940      5.115090
  C      -9.292295     -4.263020      5.047212
  F     -10.394771     -3.830305      5.707858
  C      -8.538571     -3.351897      4.332662
  C      -7.378770     -3.773302      3.660597
  C      -6.581981     -2.835242      2.874530
  O      -5.353343     -3.074774      2.601020
  C      -7.118100     -1.615239      2.273421
  F      -6.107492     -0.787806      1.875918
  S      -8.661138     -1.206945      1.915979
  C      -2.260865     -5.297642      5.612072
  C      -0.919465     -5.588734      5.970967
  C      -0.387413     -5.240770      7.200557
  C      -1.211115     -4.591713      8.120604
  F      -0.691928     -4.224668      9.319755
  C      -2.521304     -4.285923      7.833706
  C      -3.079975     -4.623494      6.581871
  C      -4.439479     -4.240079      6.276639
  O      -4.817469     -4.036897      5.043836
  C      -5.470929     -4.043728      7.271071
  F      -6.556882     -3.403691      6.736029
  S      -5.564735     -4.553214      8.829275
  H      -3.742744     -2.722838     -0.875086
  H      -3.482595     -0.360633     -1.491209
  H      -2.062570      0.555244      2.449670
  H      -7.514290     -7.084598      4.537205
  H      -9.567131     -6.302499      5.691681
  H      -8.843286     -2.308696      4.308172
  H      -0.256482     -6.051568      5.243743
  H       0.656307     -5.441834      7.442245
  H      -3.118073     -3.752345      8.569018
  N      -4.937163     -7.633700      6.218753
  N      -5.140622     -7.815555      7.287418
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.854790679945
  N      -3.142206     -3.844263      1.476290
  C      -3.177097     -4.734109      0.316473
  C      -2.761076     -6.101054      0.784656
  N      -3.618969     -6.481152      1.928255
  C      -4.910075     -7.033648      1.460631
  C      -5.883583     -6.967549      2.612546
  N      -5.815842     -5.606302      3.128648
  Mo     -4.047264     -4.551347      3.262365
  N      -2.739550     -5.669039      4.365768
  C      -1.980317     -6.732841      3.704901
  C      -2.922312     -7.466399      2.788776
  H      -1.579538     -7.445054      4.441580
  H      -1.120555     -6.314991      3.150056
  H      -3.669504     -7.991823      3.395259
  H      -2.399404     -8.206979      2.160626
  H      -6.899827     -7.198959      2.258533
  H      -5.632139     -7.716394      3.385758
  H      -5.274477     -6.404442      0.638242
  H      -4.768075     -8.061721      1.086471
  H      -2.474433     -4.386267     -0.456466
  H      -4.180855     -4.764323     -0.148633
  H      -1.720396     -6.061319      1.131156
  H      -2.837344     -6.859543     -0.012264
  C      -3.019120     -2.505662      1.165352
  C      -3.336141     -2.035271     -0.138515
  C      -3.209025     -0.705576     -0.494824
  C      -2.741751      0.205391      0.456651
  F      -2.640801      1.514586      0.111181
  C      -2.411397     -0.184270      1.732362
  C      -2.540456     -1.537042      2.117190
  C      -2.252915     -1.960662      3.461753
  O      -2.793458     -3.029484      3.930287
  C      -1.356912     -1.265314      4.382810
  F      -1.495465     -1.753781      5.650468
  S      -0.202828     -0.140031      4.100952
  C      -6.980092     -5.144221      3.742899
  C      -7.802859     -6.036165      4.460164
  C      -8.950326     -5.608157      5.117446
  C      -9.290094     -4.260450      5.047736
  F     -10.392250     -3.826776      5.708327
  C      -8.536972     -3.350145      4.331349
  C      -7.377456     -3.772441      3.659548
  C      -6.580579     -2.835662      2.871630
  O      -5.351821     -3.075517      2.598806
  C      -7.117244     -1.617454      2.268207
  F      -6.107472     -0.790523      1.867842
  S      -8.660925     -1.210764      1.910574
  C      -2.264133     -5.300986      5.615135
  C      -0.924171     -5.595842      5.976745
  C      -0.394287     -5.250598      7.207952
  C      -1.218207     -4.600171      8.126890
  F      -0.700468     -4.235955      9.327561
  C      -2.526697     -4.290037      7.837256
  C      -3.083328     -4.624735      6.583623
  C      -4.440012     -4.235414      6.274995
  O      -4.814952     -4.030415      5.041663
  C      -5.473086     -4.033823      7.267217
  F      -6.552180     -3.383698      6.731403
  S      -5.575244     -4.548548      8.823188
  H      -3.745099     -2.722334     -0.875550
  H      -3.491478     -0.358838     -1.489247
  H      -2.070257      0.556280      2.451471
  H      -7.511827     -7.082557      4.540686
  H      -9.564456     -6.298894      5.695387
  H      -8.842143     -2.307112      4.305332
  H      -0.260681     -6.059565      5.250615
  H       0.648296     -5.454912      7.451848
  H      -3.123330     -3.755162      8.571706
  N      -4.920466     -7.634906      6.213105
  N      -5.090888     -7.812980      7.288171
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.854800451432
  N      -3.139681     -3.844740      1.473453
  C      -3.174694     -4.734449      0.313973
  C      -2.759080     -6.101550      0.782314
  N      -3.616871     -6.481246      1.926282
  C      -4.908978     -7.032381      1.459484
  C      -5.881788     -6.966579      2.612110
  N      -5.812112     -5.606175      3.130743
  Mo     -4.045960     -4.553188      3.260627
  N      -2.743455     -5.672841      4.369996
  C      -1.981563     -6.733659      3.706646
  C      -2.920991     -7.466407      2.787576
  H      -1.581133     -7.447801      4.441660
  H      -1.121840     -6.312478      3.154216
  H      -3.669405     -7.992448      3.392024
  H      -2.396417     -8.206504      2.160256
  H      -6.898647     -7.196043      2.258715
  H      -5.630537     -7.716794      3.383987
  H      -5.273086     -6.401926      0.637861
  H      -4.768819     -8.060343      1.084341
  H      -2.472813     -4.386464     -0.459694
  H      -4.178740     -4.765226     -0.150903
  H      -1.718413     -6.062574      1.129107
  H      -2.835810     -6.860059     -0.014529
  C      -3.021864     -2.505536      1.163453
  C      -3.343927     -2.034376     -0.138792
  C      -3.225188     -0.703050     -0.492343
  C      -2.762046      0.208521      0.460426
  F      -2.670510      1.519346      0.118210
  C      -2.425619     -0.182248      1.734321
  C      -2.544592     -1.536726      2.115644
  C      -2.245808     -1.963490      3.457324
  O      -2.774847     -3.036939      3.925796
  C      -1.346371     -1.265757      4.373928
  F      -1.474069     -1.756778      5.641452
  S      -0.198776     -0.135301      4.085751
  C      -6.976729     -5.142522      3.744148
  C      -7.798185     -6.033519      4.463847
  C      -8.944921     -5.604039      5.121782
  C      -9.284584     -4.256537      5.049858
  F     -10.385984     -3.821390      5.710869
  C      -8.532375     -3.347367      4.330855
  C      -7.373673     -3.771083      3.658725
  C      -6.576577     -2.836377      2.867919
  O      -5.347799     -3.077193      2.595473
  C      -7.113312     -1.620459      2.261260
  F      -6.104524     -0.794842      1.856366
  S      -8.657809     -1.214482      1.904292
  C      -2.270370     -5.307764      5.620666
  C      -0.933179     -5.609547      5.987573
  C      -0.407882     -5.270196      7.222281
  C      -1.232809     -4.618432      8.139424
  F      -0.718614     -4.260860      9.343716
  C      -2.537922     -4.299866      7.844327
  C      -3.090031     -4.627954      6.586684
  C      -4.440931     -4.226624      6.271427
  O      -4.808980     -4.017465      5.036682
  C      -5.477617     -4.015016      7.258550
  F      -6.543573     -3.346948      6.720584
  S      -5.596276     -4.538526      8.810577
  H      -3.750468     -2.722215     -0.876470
  H      -3.511127     -0.355954     -1.485643
  H      -2.086840      0.558612      2.454202
  H      -7.506712     -7.079651      4.546302
  H      -9.558324     -6.293642      5.701857
  H      -8.837741     -2.304439      4.303401
  H      -0.268163     -6.074053      5.263459
  H       0.632527     -5.480325      7.470561
  H      -3.134817     -3.763417      8.577382
  N      -4.889295     -7.636852      6.201033
  N      -5.012224     -7.780959      7.287592
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.854811625258
  N      -3.137336     -3.845181      1.470867
  C      -3.173309     -4.735313      0.312334
  C      -2.757992     -6.102382      0.781017
  N      -3.615433     -6.481513      1.925459
  C      -4.908504     -7.031648      1.459947
  C      -5.880509     -6.965028      2.613381
  N      -5.808854     -5.604973      3.133108
  Mo     -4.045023     -4.554201      3.259475
  N      -2.748878     -5.676019      4.374849
  C      -1.984327     -6.734532      3.710296
  C      -2.920394     -7.466531      2.787412
  H      -1.585214     -7.450224      4.444434
  H      -1.123953     -6.310623      3.160999
  H      -3.669846     -7.993983      3.389347
  H      -2.393710     -8.205740      2.160844
  H      -6.897926     -7.192890      2.260614
  H      -5.629765     -7.715993      3.384587
  H      -5.272490     -6.401252      0.638187
  H      -4.769898     -8.059952      1.085130
  H      -2.472096     -4.387909     -0.462334
  H      -4.177648     -4.766218     -0.152214
  H      -1.717193     -6.063973      1.127708
  H      -2.835226     -6.861099     -0.015569
  C      -3.024907     -2.505523      1.161404
  C      -3.352510     -2.033769     -0.139082
  C      -3.241561     -0.701013     -0.490278
  C      -2.781229      0.211094      0.463200
  F      -2.697987      1.523224      0.123640
  C      -2.438394     -0.180556      1.735274
  C      -2.548256     -1.536465      2.113485
  C      -2.238190     -1.965896      3.452223
  O      -2.755005     -3.044148      3.920612
  C      -1.336103     -1.264791      4.364619
  F      -1.454072     -1.757183      5.632216
  S      -0.194616     -0.129866      4.069947
  C      -6.973968     -5.139402      3.745290
  C      -7.795209     -6.029208      4.466437
  C      -8.941703     -5.598030      5.124037
  C      -9.280857     -4.250640      5.049853
  F     -10.382061     -3.813929      5.710273
  C      -8.528449     -3.342769      4.329352
  C      -7.369994     -3.768162      3.657957
  C      -6.572043     -2.835681      2.865120
  O      -5.343403     -3.078018      2.592381
  C      -7.107711     -1.621103      2.255792
  F      -6.099136     -0.797701      1.846608
  S      -8.652467     -1.214142      1.900052
  C      -2.278122     -5.313010      5.626672
  C      -0.943753     -5.621699      5.998808
  C      -0.422806     -5.287789      7.236744
  C      -1.248562     -4.634208      8.151871
  F      -0.737878     -4.282963      9.359654
  C      -2.550131     -4.306904      7.851261
  C      -3.097913     -4.628848      6.589838
  C      -4.442773     -4.215127      6.267895
  O      -4.802636     -4.001682      5.031023
  C      -5.483222     -3.992795      7.248973
  F      -6.535470     -3.307278      6.708231
  S      -5.618814     -4.522763      8.797509
  H      -3.757182     -2.722536     -0.876955
  H      -3.531409     -0.353530     -1.482312
  H      -2.100906      0.560659      2.455402
  H      -7.504134     -7.075262      4.551025
  H      -9.555105     -6.286481      5.705453
  H      -8.833291     -2.299751      4.300704
  H      -0.277142     -6.087275      5.276939
  H       0.615409     -5.503585      7.489408
  H      -3.147159     -3.768305      8.582589
  N      -4.860339     -7.637436      6.189129
  N      -4.893602     -7.816690      7.276825
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.854897934968
  N      -3.131018     -3.847389      1.464301
  C      -3.170430     -4.738530      0.308162
  C      -2.754004     -6.105214      0.776659
  N      -3.609422     -6.484846      1.922400
  C      -4.905092     -7.032492      1.460713
  C      -5.874856     -6.964224      2.616402
  N      -5.799248     -5.604925      3.138660
  Mo     -4.040293     -4.558854      3.257229
  N      -2.760429     -5.686338      4.384742
  C      -1.988948     -6.739409      3.718169
  C      -2.915793     -7.469673      2.784878
  H      -1.593079     -7.458395      4.450649
  H      -1.126759     -6.308634      3.176998
  H      -3.666958     -8.002191      3.380302
  H      -2.383452     -8.205862      2.159618
  H      -6.893345     -7.188905      2.264716
  H      -5.625347     -7.716966      3.386050
  H      -5.269626     -6.402700      0.638643
  H      -4.769963     -8.061585      1.086626
  H      -2.471489     -4.392430     -0.469653
  H      -4.175891     -4.769224     -0.154755
  H      -1.712702     -6.066135      1.122476
  H      -2.831157     -6.864305     -0.019575
  C      -3.033296     -2.506423      1.157152
  C      -3.376623     -2.032281     -0.137972
  C      -3.285699     -0.695918     -0.482439
  C      -2.830915      0.216778      0.472848
  F      -2.768138      1.532027      0.140614
  C      -2.470758     -0.177730      1.739706
  C      -2.557665     -1.537245      2.109198
  C      -2.218611     -1.973306      3.439802
  O      -2.702465     -3.064382      3.906749
  C      -1.311708     -1.262307      4.342883
  F      -1.407295     -1.757277      5.610452
  S      -0.185334     -0.116563      4.033528
  C      -6.965843     -5.135406      3.747574
  C      -7.787938     -6.023687      4.469245
  C      -8.934681     -5.589932      5.125442
  C      -9.272534     -4.242529      5.048350
  F     -10.374450     -3.803668      5.706437
  C      -8.518249     -3.336318      4.327798
  C      -7.359325     -3.764240      3.658752
  C      -6.558752     -2.835289      2.864434
  O      -5.331009     -3.081570      2.588845
  C      -7.089918     -1.620369      2.252992
  F      -6.080347     -0.802495      1.837172
  S      -8.634140     -1.206878      1.901108
  C      -2.295032     -5.327168      5.639384
  C      -0.967053     -5.650996      6.022902
  C      -0.456092     -5.330403      7.268342
  C      -1.284185     -4.674238      8.179506
  F      -0.782296     -4.338916      9.395904
  C      -2.577276     -4.326613      7.866572
  C      -3.114976     -4.633308      6.596206
  C      -4.444694     -4.189203      6.259067
  O      -4.783157     -3.965076      5.016263
  C      -5.493530     -3.939041      7.224300
  F      -6.512954     -3.215794      6.674985
  S      -5.669834     -4.477081      8.766485
  H      -3.777215     -2.723168     -0.876209
  H      -3.586783     -0.346671     -1.470521
  H      -2.135624      0.564080      2.460351
  H      -7.498582     -7.069868      4.557637
  H      -9.548761     -6.277108      5.707608
  H      -8.821017     -2.292770      4.298753
  H      -0.296282     -6.117778      5.305845
  H       0.577156     -5.558366      7.530721
  H      -3.174913     -3.783956      8.594319
  N      -4.795231     -7.642790      6.157972
  N      -4.678968     -7.783644      7.245501
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.855294271910
  N      -3.127590     -3.852565      1.455640
  C      -3.165853     -4.745134      0.302334
  C      -2.739984     -6.107274      0.776923
  N      -3.596481     -6.486237      1.921780
  C      -4.892072     -7.033796      1.458342
  C      -5.864799     -6.964288      2.611870
  N      -5.787720     -5.604802      3.135123
  Mo     -4.035139     -4.564198      3.253912
  N      -2.771858     -5.692820      4.398275
  C      -1.993024     -6.742022      3.733711
  C      -2.907680     -7.471381      2.787587
  H      -1.604226     -7.462872      4.468075
  H      -1.124938     -6.308608      3.204078
  H      -3.661718     -8.008712      3.374769
  H      -2.367535     -8.203951      2.165014
  H      -6.882504     -7.186934      2.256754
  H      -5.619635     -7.716350      3.383038
  H      -5.255766     -6.406847      0.633740
  H      -4.755011     -8.063447      1.086486
  H      -2.469437     -4.397434     -0.477598
  H      -4.171222     -4.784730     -0.160887
  H      -1.700110     -6.059136      1.125955
  H      -2.809571     -6.870172     -0.016421
  C      -3.049456     -2.508848      1.150032
  C      -3.425815     -2.029787     -0.132190
  C      -3.357983     -0.688321     -0.467513
  C      -2.898985      0.221412      0.486568
  F      -2.859464      1.540181      0.166090
  C      -2.505598     -0.180773      1.742912
  C      -2.563848     -1.544058      2.098607
  C      -2.184289     -1.991956      3.418683
  O      -2.639375     -3.090714      3.885444
  C      -1.257550     -1.278368      4.304479
  F      -1.330022     -1.769892      5.573835
  S      -0.130119     -0.144526      3.964818
  C      -6.955639     -5.133801      3.742438
  C      -7.779327     -6.021759      4.461919
  C      -8.923011     -5.586784      5.122714
  C      -9.256189     -4.237803      5.052460
  F     -10.354934     -3.798066      5.714352
  C      -8.499749     -3.331583      4.334220
  C      -7.344476     -3.761231      3.660122
  C      -6.542528     -2.830708      2.870083
  O      -5.316693     -3.079257      2.587548
  C      -7.068615     -1.607794      2.268091
  F      -6.054640     -0.788527      1.865564
  S      -8.609888     -1.190778      1.910646
  C      -2.312616     -5.332354      5.653881
  C      -0.992354     -5.672405      6.052803
  C      -0.494133     -5.365498      7.306088
  C      -1.327802     -4.706351      8.211260
  F      -0.838188     -4.386122      9.437170
  C      -2.610957     -4.339980      7.882913
  C      -3.135062     -4.629760      6.602114
  C      -4.448804     -4.161285      6.247263
  O      -4.760949     -3.932953      4.993683
  C      -5.506042     -3.889900      7.192761
  F      -6.502011     -3.144104      6.626718
  S      -5.719146     -4.424924      8.731636
  H      -3.828146     -2.721926     -0.868672
  H      -3.679934     -0.334209     -1.447284
  H      -2.164380      0.559129      2.462612
  H      -7.493531     -7.069171      4.547187
  H      -9.537686     -6.274439      5.703588
  H      -8.797111     -2.286393      4.311797
  H      -0.316713     -6.143479      5.343192
  H       0.532834     -5.606656      7.580897
  H      -3.212496     -3.794585      8.605577
  N      -4.762040     -7.641078      6.113017
  N      -4.522956     -7.720219      7.186348
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.855418196179
  N      -3.122108     -3.857529      1.445735
  C      -3.162579     -4.751894      0.295488
  C      -2.726309     -6.109605      0.774481
  N      -3.582566     -6.489039      1.918895
  C      -4.878273     -7.037538      1.455698
  C      -5.852880     -6.965462      2.608063
  N      -5.775096     -5.604525      3.129244
  Mo     -4.028275     -4.569283      3.248295
  N      -2.781781     -5.697894      4.408386
  C      -1.995344     -6.743789      3.747058
  C      -2.897322     -7.473475      2.788400
  H      -1.613489     -7.465504      4.484134
  H      -1.121497     -6.307972      3.228795
  H      -3.653045     -8.015821      3.368457
  H      -2.349367     -8.202581      2.168843
  H      -6.869872     -7.188056      2.250956
  H      -5.610586     -7.715142      3.381917
  H      -5.242463     -6.415352      0.627654
  H      -4.739106     -8.068375      1.087896
  H      -2.470226     -4.403162     -0.488241
  H      -4.169019     -4.799598     -0.165621
  H      -1.687494     -6.052273      1.125377
  H      -2.788607     -6.875370     -0.016773
  C      -3.063721     -2.511267      1.141841
  C      -3.476431     -2.026988     -0.125361
  C      -3.431486     -0.680713     -0.450946
  C      -2.967147      0.225607      0.501570
  F      -2.950821      1.547565      0.193518
  C      -2.539392     -0.184250      1.746116
  C      -2.567355     -1.551059      2.086589
  C      -2.149669     -2.010276      3.396127
  O      -2.578694     -3.115888      3.861034
  C      -1.206971     -1.294256      4.268172
  F      -1.260777     -1.783626      5.538282
  S      -0.076181     -0.173629      3.903802
  C      -6.943421     -5.132179      3.736795
  C      -7.766316     -6.018257      4.458515
  C      -8.903666     -5.580427      5.128528
  C      -9.230589     -4.229468      5.066622
  F     -10.322689     -3.787437      5.736983
  C      -8.474119     -3.324527      4.346809
  C      -7.326880     -3.758063      3.661730
  C      -6.524865     -2.827569      2.872992
  O      -5.301912     -3.078507      2.581908
  C      -7.045569     -1.596663      2.278736
  F      -6.027127     -0.774848      1.893626
  S      -8.582867     -1.178227      1.911381
  C      -2.330788     -5.335221      5.665642
  C      -1.019622     -5.692034      6.082355
  C      -0.537380     -5.400572      7.344855
  C      -1.379095     -4.740744      8.243365
  F      -0.905426     -4.438012      9.480455
  C      -2.651250     -4.355610      7.897565
  C      -3.157574     -4.625379      6.604579
  C      -4.454844     -4.134078      6.231572
  O      -4.739210     -3.902099      4.967036
  C      -5.521941     -3.848331      7.155981
  F      -6.498851     -3.087496      6.572840
  S      -5.768894     -4.383558      8.690150
  H      -3.881982     -2.720002     -0.859630
  H      -3.775455     -0.321511     -1.421393
  H      -2.192205      0.553702      2.464770
  H      -7.484773     -7.067058      4.541128
  H      -9.517187     -6.267680      5.711014
  H      -8.764149     -2.277225      4.332839
  H      -0.337621     -6.167163      5.381542
  H       0.482351     -5.655121      7.634028
  H      -3.259006     -3.809677      8.614910
  N      -4.722728     -7.640592      6.071463
  N      -4.388696     -7.616459      7.121406
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.855443314280
  N      -3.124218     -3.856911      1.453687
  C      -3.169716     -4.745798      0.298483
  C      -2.737270     -6.106691      0.773454
  N      -3.590234     -6.486736      1.921572
  C      -4.885909     -7.037131      1.460015
  C      -5.859034     -6.965972      2.611303
  N      -5.785854     -5.604940      3.130375
  Mo     -4.031490     -4.565966      3.253965
  N      -2.770938     -5.693776      4.403349
  C      -1.989314     -6.741214      3.737319
  C      -2.898382     -7.469927      2.786848
  H      -1.602303     -7.463057      4.471769
  H      -1.120257     -6.305396      3.211223
  H      -3.652632     -8.013343      3.368563
  H      -2.352591     -8.198110      2.163953
  H      -6.875967     -7.191051      2.255447
  H      -5.613168     -7.714958      3.385248
  H      -5.249159     -6.412647      0.633709
  H      -4.747648     -8.067700      1.091061
  H      -2.479916     -4.395615     -0.486070
  H      -4.177598     -4.787433     -0.158408
  H      -1.697081     -6.053998      1.121301
  H      -2.805274     -6.871352     -0.018352
  C      -3.051759     -2.512365      1.149760
  C      -3.443617     -2.030277     -0.125496
  C      -3.379012     -0.687248     -0.455560
  C      -2.909563      0.219384      0.497839
  F      -2.871783      1.539370      0.183049
  C      -2.502213     -0.186619      1.748215
  C      -2.556866     -1.550977      2.096431
  C      -2.166789     -2.002911      3.409914
  O      -2.613100     -3.101550      3.879864
  C      -1.232785     -1.280807      4.281824
  F      -1.298010     -1.752514      5.557844
  S      -0.107988     -0.155134      3.909803
  C      -6.954905     -5.135553      3.735145
  C      -7.779296     -6.028539      4.449866
  C      -8.923601     -5.596592      5.110547
  C      -9.257425     -4.246949      5.045781
  F     -10.357813     -3.811105      5.707958
  C      -8.500737     -3.336602      4.333714
  C      -7.344346     -3.762270      3.658826
  C      -6.542377     -2.827006      2.876495
  O      -5.315142     -3.077999      2.588799
  C      -7.075680     -1.603832      2.289346
  F      -6.067705     -0.770007      1.898463
  S      -8.622578     -1.196875      1.931246
  C      -2.310475     -5.334137      5.658957
  C      -0.992586     -5.679590      6.060493
  C      -0.498180     -5.378834      7.316885
  C      -1.333381     -4.720940      8.220969
  F      -0.847285     -4.408196      9.450162
  C      -2.613868     -4.347534      7.889386
  C      -3.134693     -4.629457      6.604837
  C      -4.445325     -4.151324      6.243540
  O      -4.747732     -3.918383      4.987788
  C      -5.509179     -3.871394      7.180974
  F      -6.493521     -3.117551      6.608172
  S      -5.743031     -4.393237      8.722593
  H      -3.851732     -2.720911     -0.860352
  H      -3.710739     -0.329755     -1.430758
  H      -2.152356      0.550823      2.467414
  H      -7.492667     -7.075983      4.531098
  H      -9.538794     -6.287080      5.687617
  H      -8.797492     -2.290710      4.316702
  H      -0.316750     -6.150576      5.351248
  H       0.527045     -5.624141      7.594706
  H      -3.215389     -3.803030      8.612077
  N      -4.766067     -7.656049      6.104398
  N      -4.567049     -7.603420      7.188578
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.855513192239
  N      -3.122479     -3.856641      1.452029
  C      -3.167686     -4.747230      0.298078
  C      -2.735804     -6.107564      0.775037
  N      -3.589942     -6.485830      1.922547
  C      -4.885509     -7.036639      1.461568
  C      -5.858688     -6.963608      2.613348
  N      -5.785124     -5.601521      3.130050
  Mo     -4.031147     -4.563894      3.252499
  N      -2.772551     -5.690871      4.405148
  C      -1.990483     -6.738377      3.740198
  C      -2.898916     -7.468292      2.789589
  H      -1.604078     -7.459839      4.475352
  H      -1.120651     -6.303210      3.214850
  H      -3.653129     -8.011144      3.371714
  H      -2.352500     -8.196891      2.167792
  H      -6.875702     -7.189366      2.258214
  H      -5.612701     -7.711052      3.388670
  H      -5.249087     -6.413798      0.634070
  H      -4.747104     -8.067827      1.094422
  H      -2.477328     -4.398374     -0.486612
  H      -4.175476     -4.790189     -0.159087
  H      -1.696058     -6.054740      1.123903
  H      -2.803193     -6.872908     -0.016177
  C      -3.052888     -2.512076      1.146776
  C      -3.447896     -2.031176     -0.128031
  C      -3.388579     -0.687856     -0.458300
  C      -2.922650      0.220440      0.494583
  F      -2.891532      1.540597      0.179893
  C      -2.512067     -0.184399      1.744548
  C      -2.559514     -1.549224      2.092866
  C      -2.165889     -2.001135      3.406648
  O      -2.609619     -3.101152      3.875741
  C      -1.230487     -1.280708      4.279410
  F      -1.298302     -1.753403      5.554985
  S      -0.101492     -0.158835      3.909869
  C      -6.953498     -5.130601      3.735260
  C      -7.777316     -6.020445      4.453961
  C      -8.919315     -5.585580      5.116845
  C      -9.250973     -4.235624      5.050684
  F     -10.348447     -3.796657      5.715366
  C      -8.494730     -3.328065      4.334413
  C      -7.341385     -3.757025      3.656479
  C      -6.538827     -2.824239      2.870959
  O      -5.312546     -3.077116      2.584149
  C      -7.068291     -1.600642      2.279913
  F      -6.057094     -0.768755      1.893179
  S      -8.612317     -1.191887      1.915051
  C      -2.313894     -5.330507      5.660744
  C      -0.997806     -5.678751      6.066311
  C      -0.506809     -5.380465      7.324491
  C      -1.344008     -4.722582      8.227178
  F      -0.861525     -4.412757      9.458577
  C      -2.622714     -4.347108      7.891916
  C      -3.139326     -4.625735      6.605156
  C      -4.447909     -4.146658      6.241501
  O      -4.747867     -3.913909      4.984887
  C      -5.512201     -3.869393      7.178155
  F      -6.496006     -3.112991      6.605797
  S      -5.747649     -4.400440      8.715815
  H      -3.854045     -2.723059     -0.862776
  H      -3.722586     -0.331513     -1.433168
  H      -2.165334      0.554374      2.463375
  H      -7.491691     -7.068055      4.536670
  H      -9.534062     -6.273870      5.696966
  H      -8.789625     -2.281844      4.316718
  H      -0.320641     -6.150854      5.359010
  H       0.517012     -5.628183      7.605207
  H      -3.226328     -3.803214      8.613654
  N      -4.768605     -7.649191      6.102951
  N      -4.487684     -7.744036      7.165388
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.855561163410
  N      -3.120851     -3.856633      1.450406
  C      -3.166340     -4.748029      0.297129
  C      -2.733043     -6.107896      0.772891
  N      -3.586485     -6.488063      1.919616
  C      -4.881947     -7.039393      1.459575
  C      -5.854134     -6.966767      2.613141
  N      -5.781336     -5.604154      3.129035
  Mo     -4.028287     -4.565862      3.251192
  N      -2.771400     -5.693114      4.401899
  C      -1.988484     -6.740506      3.738375
  C      -2.895114     -7.470910      2.785783
  H      -1.603033     -7.461401      4.474519
  H      -1.117648     -6.305234      3.214588
  H      -3.648070     -8.015956      3.367382
  H      -2.347542     -8.198061      2.163394
  H      -6.871118     -7.194073      2.258879
  H      -5.606974     -7.713468      3.388750
  H      -5.247292     -6.417787      0.631783
  H      -4.742623     -8.070633      1.092906
  H      -2.475892     -4.399570     -0.487930
  H      -4.174455     -4.790942     -0.159660
  H      -1.693368     -6.053295      1.121585
  H      -2.798840     -6.872727     -0.018962
  C      -3.054972     -2.511496      1.145771
  C      -3.454035     -2.029998     -0.127740
  C      -3.398921     -0.686239     -0.457529
  C      -2.933636      0.222186      0.494588
  F      -2.906650      1.542505      0.180284
  C      -2.519568     -0.182961      1.743732
  C      -2.562028     -1.548445      2.091775
  C      -2.165417     -2.001138      3.406006
  O      -2.605611     -3.103332      3.873438
  C      -1.230940     -1.282853      4.283302
  F      -1.306466     -1.756858      5.557943
  S      -0.094269     -0.166647      3.921757
  C      -6.949805     -5.133849      3.735147
  C      -7.774084     -6.023524      4.453016
  C      -8.915862     -5.589372      5.116845
  C      -9.246923     -4.239280      5.052733
  F     -10.343958     -3.800832      5.718236
  C      -8.489966     -3.331472      4.337640
  C      -7.337147     -3.760113      3.658232
  C      -6.534206     -2.826442      2.873872
  O      -5.309604     -3.079717      2.584907
  C      -7.057690     -1.598004      2.284833
  F      -6.041734     -0.769488      1.903697
  S      -8.597465     -1.181612      1.916029
  C      -2.313417     -5.332088      5.657962
  C      -0.997088     -5.679839      6.063199
  C      -0.506132     -5.383603      7.321885
  C      -1.344270     -4.728312      8.225834
  F      -0.862913     -4.420964      9.458455
  C      -2.622923     -4.353038      7.890688
  C      -3.138708     -4.629366      6.603325
  C      -4.446148     -4.149953      6.240777
  O      -4.744584     -3.917126      4.982758
  C      -5.507982     -3.871673      7.177360
  F      -6.495495     -3.119978      6.603107
  S      -5.738146     -4.399334      8.716863
  H      -3.859832     -2.722386     -0.862179
  H      -3.736069     -0.329671     -1.431290
  H      -2.174213      0.556388      2.461931
  H      -7.489439     -7.071446      4.535149
  H      -9.530599     -6.278367      5.696104
  H      -8.783536     -2.285082      4.322262
  H      -0.318954     -6.150213      5.355515
  H       0.517877     -5.630750      7.602269
  H      -3.228076     -3.811325      8.613192
  N      -4.777523     -7.658821      6.101958
  N      -4.578886     -7.605708      7.185062
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.855640179284
  N      -3.124239     -3.856259      1.450033
  C      -3.172015     -4.746545      0.295821
  C      -2.735691     -6.105758      0.771637
  N      -3.586489     -6.485103      1.920929
  C      -4.881550     -7.038959      1.461995
  C      -5.853329     -6.966104      2.615526
  N      -5.782370     -5.602512      3.129415
  Mo     -4.029194     -4.564356      3.251655
  N      -2.769924     -5.689826      4.403329
  C      -1.985808     -6.735246      3.737837
  C      -2.892080     -7.466872      2.786267
  H      -1.598493     -7.456362      4.472848
  H      -1.116171     -6.298255      3.213411
  H      -3.643835     -8.014021      3.367478
  H      -2.343058     -8.192134      2.162933
  H      -6.870222     -7.195315      2.262264
  H      -5.604211     -7.710885      3.392323
  H      -5.247448     -6.417822      0.634114
  H      -4.741075     -8.070206      1.095930
  H      -2.484859     -4.396408     -0.491250
  H      -4.181640     -4.791457     -0.157372
  H      -1.695480     -6.049463      1.118412
  H      -2.802706     -6.871996     -0.018698
  C      -3.056910     -2.510664      1.145878
  C      -3.457594     -2.028130     -0.126739
  C      -3.398583     -0.684598     -0.456727
  C      -2.925649      0.222142      0.493205
  F      -2.893887      1.542206      0.178226
  C      -2.508941     -0.184219      1.741007
  C      -2.557672     -1.549293      2.090096
  C      -2.159751     -2.003487      3.403278
  O      -2.604567     -3.102229      3.873638
  C      -1.219670     -1.287947      4.277097
  F      -1.294261     -1.759002      5.552701
  S      -0.079435     -0.177869      3.908535
  C      -6.950632     -5.132684      3.735936
  C      -7.774863     -6.023374      4.453040
  C      -8.917585     -5.590334      5.115674
  C      -9.250542     -4.240725      5.050195
  F     -10.349190     -3.803557      5.713966
  C      -8.493937     -3.332276      4.335758
  C      -7.338970     -3.759267      3.658794
  C      -6.537338     -2.824569      2.874156
  O      -5.312848     -3.076995      2.584231
  C      -7.063593     -1.597686      2.286431
  F      -6.049507     -0.766480      1.904727
  S      -8.604576     -1.185824      1.916015
  C      -2.313645     -5.331047      5.660366
  C      -0.996823     -5.676185      6.066311
  C      -0.507462     -5.379325      7.325438
  C      -1.347355     -4.725346      8.228794
  F      -0.867053     -4.416640      9.461454
  C      -2.626375     -4.352031      7.892821
  C      -3.141123     -4.629622      6.605358
  C      -4.447967     -4.150079      6.240794
  O      -4.744481     -3.915298      4.983061
  C      -5.510960     -3.871724      7.176325
  F      -6.496041     -3.117176      6.600965
  S      -5.744435     -4.397208      8.715935
  H      -3.868296     -2.718969     -0.859891
  H      -3.737893     -0.327039     -1.429373
  H      -2.157405      0.553813      2.457547
  H      -7.488723     -7.070902      4.534769
  H      -9.532277     -6.279651      5.694622
  H      -8.789526     -2.286440      4.318559
  H      -0.317439     -6.144212      5.358326
  H       0.516903     -5.624501      7.606231
  H      -3.232330     -3.810391      8.614729
  N      -4.783994     -7.666815      6.108685
  N      -4.565200     -7.670602      7.189194
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.855773359908
  N      -3.132188     -3.855011      1.445452
  C      -3.184174     -4.744813      0.291200
  C      -2.736902     -6.100502      0.768613
  N      -3.581132     -6.478781      1.923497
  C      -4.874799     -7.040335      1.468577
  C      -5.845112     -6.965690      2.622730
  N      -5.780069     -5.598560      3.128545
  Mo     -4.028037     -4.559592      3.251489
  N      -2.765014     -5.679806      4.406027
  C      -1.976588     -6.720695      3.738262
  C      -2.879601     -7.456926      2.787673
  H      -1.585970     -7.440804      4.472555
  H      -1.108900     -6.279848      3.213892
  H      -3.627711     -8.010241      3.367822
  H      -2.325739     -8.177149      2.162788
  H      -6.861420     -7.201805      2.272383
  H      -5.590563     -7.703672      3.404107
  H      -5.243559     -6.423624      0.638755
  H      -4.730348     -8.072385      1.106717
  H      -2.505576     -4.390915     -0.501365
  H      -4.197277     -4.797142     -0.153233
  H      -1.695737     -6.036485      1.111260
  H      -2.803681     -6.870886     -0.017573
  C      -3.064754     -2.508665      1.141536
  C      -3.476642     -2.024038     -0.126314
  C      -3.411388     -0.680830     -0.457221
  C      -2.918427      0.222239      0.485664
  F      -2.877743      1.541556      0.168825
  C      -2.490066     -0.186942      1.728781
  C      -2.549050     -1.550991      2.079767
  C      -2.142991     -2.007797      3.389723
  O      -2.593595     -3.099699      3.868016
  C      -1.190893     -1.295090      4.254765
  F      -1.262084     -1.757585      5.533024
  S      -0.043301     -0.199949      3.867802
  C      -6.948623     -5.131029      3.735787
  C      -7.772881     -6.024474      4.450149
  C      -8.916957     -5.594815      5.112025
  C      -9.252941     -4.245776      5.047665
  F     -10.353957     -3.812301      5.709871
  C      -8.497011     -3.335109      4.335953
  C      -7.339129     -3.758034      3.661041
  C      -6.539969     -2.819271      2.878849
  O      -5.316734     -3.070694      2.583672
  C      -7.068059     -1.589951      2.300146
  F      -6.055002     -0.752999      1.925564
  S      -8.609252     -1.179837      1.928292
  C      -2.314257     -5.326696      5.665787
  C      -0.998028     -5.670400      6.075171
  C      -0.514357     -5.377658      7.337261
  C      -1.359399     -4.728862      8.239867
  F      -0.884149     -4.423361      9.475331
  C      -2.637665     -4.356308      7.900392
  C      -3.147181     -4.629821      6.609932
  C      -4.451077     -4.147406      6.239604
  O      -4.739419     -3.908103      4.980242
  C      -5.518282     -3.872011      7.170181
  F      -6.499044     -3.112224      6.591679
  S      -5.761712     -4.398643      8.707610
  H      -3.900539     -2.712157     -0.854621
  H      -3.759912     -0.320966     -1.425758
  H      -2.122078      0.548461      2.439976
  H      -7.484594     -7.071489      4.529613
  H      -9.531295     -6.285924      5.689192
  H      -8.795237     -2.289971      4.318570
  H      -0.315330     -6.133727      5.367221
  H       0.509501     -5.621752      7.620801
  H      -3.246791     -3.817440      8.621685
  N      -4.818829     -7.686560      6.123244
  N      -4.601070     -7.775346      7.200441
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.856064700395
  N      -3.135966     -3.852411      1.437362
  C      -3.185498     -4.744939      0.285398
  C      -2.729035     -6.096360      0.765924
  N      -3.568124     -6.473859      1.924774
  C      -4.862314     -7.039341      1.475551
  C      -5.829981     -6.963909      2.632562
  N      -5.768249     -5.594704      3.133552
  Mo     -4.017799     -4.553665      3.251242
  N      -2.754598     -5.673542      4.405546
  C      -1.960034     -6.707323      3.734954
  C      -2.860207     -7.449396      2.785971
  H      -1.563466     -7.425471      4.467856
  H      -1.095909     -6.260530      3.209803
  H      -3.603096     -8.008835      3.366912
  H      -2.302630     -8.164739      2.158871
  H      -6.846068     -7.204870      2.284845
  H      -5.571526     -7.697603      3.416579
  H      -5.235592     -6.425928      0.645428
  H      -4.715927     -8.071725      1.115520
  H      -2.510727     -4.388561     -0.509378
  H      -4.199252     -4.805311     -0.156537
  H      -1.687347     -6.024256      1.105233
  H      -2.793891     -6.870564     -0.016661
  C      -3.077958     -2.505517      1.132449
  C      -3.505237     -2.022192     -0.130110
  C      -3.451511     -0.677814     -0.460091
  C      -2.953332      0.226441      0.478215
  F      -2.923798      1.546273      0.163056
  C      -2.508169     -0.182592      1.716143
  C      -2.556803     -1.546955      2.066219
  C      -2.128262     -2.004675      3.370358
  O      -2.565430     -3.099835      3.851643
  C      -1.155866     -1.296375      4.219002
  F      -1.223899     -1.741162      5.503307
  S      -0.005960     -0.212552      3.811035
  C      -6.938743     -5.127676      3.737038
  C      -7.767923     -6.022376      4.443940
  C      -8.918230     -5.595993      5.096804
  C      -9.257774     -4.247952      5.028900
  F     -10.365228     -3.817437      5.681668
  C      -8.497195     -3.335797      4.324321
  C      -7.331314     -3.755084      3.660836
  C      -6.529842     -2.812670      2.886430
  O      -5.307184     -3.063160      2.589979
  C      -7.051767     -1.574192      2.317396
  F      -6.033068     -0.742874      1.945272
  S      -8.590359     -1.147434      1.958948
  C      -2.311872     -5.331329      5.670871
  C      -0.996271     -5.675392      6.083729
  C      -0.520336     -5.397364      7.351701
  C      -1.372628     -4.761278      8.257054
  F      -0.905374     -4.469092      9.498964
  C      -2.648991     -4.386797      7.913995
  C      -3.151180     -4.646660      6.617574
  C      -4.446594     -4.150299      6.240387
  O      -4.716965     -3.896113      4.977977
  C      -5.513235     -3.858787      7.164066
  F      -6.471788     -3.068745      6.584652
  S      -5.774973     -4.383354      8.699066
  H      -3.933438     -2.712348     -0.854193
  H      -3.813199     -0.318178     -1.423896
  H      -2.135869      0.554026      2.423774
  H      -7.478980     -7.069043      4.525178
  H      -9.535166     -6.288713      5.669197
  H      -8.797836     -2.291443      4.303649
  H      -0.307594     -6.127196      5.374116
  H       0.502544     -5.642033      7.638142
  H      -3.263247     -3.856022      8.637053
  N      -4.879206     -7.752560      6.189373
  N      -4.728000     -7.799952      7.280481
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.856408014920
  N      -3.148189     -3.851067      1.423050
  C      -3.191234     -4.746024      0.273052
  C      -2.716778     -6.089043      0.762552
  N      -3.546830     -6.462178      1.930483
  C      -4.840858     -7.035912      1.488457
  C      -5.806061     -6.960541      2.647276
  N      -5.752427     -5.587892      3.140646
  Mo     -4.005240     -4.543710      3.250633
  N      -2.741543     -5.660225      4.412509
  C      -1.933507     -6.678814      3.734680
  C      -2.827301     -7.431884      2.788594
  H      -1.524974     -7.394506      4.463200
  H      -1.076991     -6.219353      3.208247
  H      -3.562699     -8.001938      3.368886
  H      -2.261113     -8.138026      2.158810
  H      -6.821045     -7.210669      2.302974
  H      -5.539917     -7.686299      3.436050
  H      -5.219764     -6.425845      0.658696
  H      -4.690152     -8.068132      1.130085
  H      -2.524866     -4.382315     -0.525203
  H      -4.205711     -4.824260     -0.164157
  H      -1.674511     -6.001927      1.096238
  H      -2.778996     -6.872570     -0.010814
  C      -3.101108     -2.502999      1.117247
  C      -3.549128     -2.020348     -0.136926
  C      -3.508089     -0.674046     -0.463641
  C      -2.996127      0.229656      0.467373
  F      -2.977913      1.550313      0.156290
  C      -2.523939     -0.181540      1.695229
  C      -2.564762     -1.545849      2.042556
  C      -2.096952     -2.007991      3.332743
  O      -2.517208     -3.103394      3.823077
  C      -1.088643     -1.304522      4.145634
  F      -1.110531     -1.752494      5.429592
  S       0.074712     -0.261270      3.680294
  C      -6.922318     -5.123457      3.745016
  C      -7.751803     -6.022433      4.446959
  C      -8.903199     -5.602005      5.100623
  C      -9.246960     -4.254594      5.036066
  F     -10.355898     -3.829485      5.689174
  C      -8.486963     -3.338215      4.336756
  C      -7.317093     -3.750107      3.674910
  C      -6.520350     -2.801017      2.904312
  O      -5.299065     -3.049764      2.599310
  C      -7.042811     -1.555075      2.349380
  F      -6.020779     -0.734972      1.959429
  S      -8.581355     -1.115231      2.008180
  C      -2.318114     -5.338757      5.688971
  C      -1.004298     -5.679251      6.113985
  C      -0.548851     -5.424890      7.393573
  C      -1.419556     -4.812696      8.298941
  F      -0.971975     -4.542115      9.553100
  C      -2.691522     -4.436774      7.943825
  C      -3.174784     -4.673256      6.634926
  C      -4.453267     -4.150849      6.237420
  O      -4.685810     -3.873024      4.970815
  C      -5.529071     -3.833245      7.139672
  F      -6.452862     -3.012053      6.540213
  S      -5.855296     -4.372606      8.656586
  H      -3.986908     -2.711465     -0.854684
  H      -3.889494     -0.313074     -1.419282
  H      -2.138197      0.554383      2.396918
  H      -7.459305     -7.068351      4.524842
  H      -9.517839     -6.297859      5.671672
  H      -8.791418     -2.295019      4.317503
  H      -0.301428     -6.108296      5.404377
  H       0.471551     -5.668236      7.689676
  H      -3.317646     -3.920072      8.666839
  N      -4.960862     -7.744120      6.179918
  N      -4.846355     -7.840516      7.272644
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.856788335985
  N      -3.156762     -3.852879      1.402806
  C      -3.188339     -4.751157      0.255796
  C      -2.699840     -6.085939      0.756395
  N      -3.523589     -6.454179      1.931613
  C      -4.818073     -7.032665      1.495090
  C      -5.781271     -6.958175      2.654960
  N      -5.734065     -5.583518      3.143984
  Mo     -3.991259     -4.536438      3.244324
  N      -2.732249     -5.651506      4.417068
  C      -1.909884     -6.655513      3.733972
  C      -2.796502     -7.418816      2.789278
  H      -1.489553     -7.368124      4.458532
  H      -1.061194     -6.183395      3.206457
  H      -3.526936     -7.995594      3.369254
  H      -2.223158     -8.118952      2.159298
  H      -6.795127     -7.215081      2.312588
  H      -5.509559     -7.678732      3.446571
  H      -5.201546     -6.424026      0.666427
  H      -4.664938     -8.064455      1.136730
  H      -2.525396     -4.381707     -0.542469
  H      -4.200822     -4.845518     -0.182886
  H      -1.657559     -5.986372      1.086286
  H      -2.758978     -6.878275     -0.008057
  C      -3.119600     -2.504302      1.095266
  C      -3.583663     -2.022563     -0.152120
  C      -3.559116     -0.673916     -0.473248
  C      -3.045704      0.230859      0.455902
  F      -3.044657      1.552897      0.151886
  C      -2.551007     -0.181846      1.674930
  C      -2.574978     -1.547366      2.014642
  C      -2.067064     -2.013785      3.288653
  O      -2.464927     -3.112027      3.785740
  C      -1.035613     -1.305356      4.068934
  F      -1.034705     -1.728687      5.361029
  S       0.096632     -0.248688      3.562975
  C      -6.902092     -5.121194      3.751350
  C      -7.727172     -6.023868      4.454566
  C      -8.872544     -5.607838      5.120425
  C      -9.215854     -4.259616      5.067119
  F     -10.318171     -3.837751      5.732923
  C      -8.461076     -3.339375      4.367366
  C      -7.296877     -3.746020      3.691390
  C      -6.507053     -2.792337      2.919532
  O      -5.286811     -3.040520      2.605087
  C      -7.031143     -1.542840      2.371588
  F      -6.007172     -0.726672      1.977163
  S      -8.570536     -1.080431      2.063335
  C      -2.328342     -5.347175      5.703313
  C      -1.020185     -5.691263      6.145648
  C      -0.591808     -5.470103      7.440026
  C      -1.485266     -4.888185      8.344411
  F      -1.066189     -4.655727      9.616102
  C      -2.748548     -4.501945      7.972095
  C      -3.202373     -4.697625      6.645182
  C      -4.460249     -4.144350      6.226455
  O      -4.653813     -3.848412      4.956053
  C      -5.545653     -3.801401      7.106368
  F      -6.413076     -2.918446      6.505994
  S      -5.922446     -4.339017      8.611639
  H      -4.023012     -2.715813     -0.867070
  H      -3.955003     -0.312246     -1.422676
  H      -2.160579      0.554103      2.374427
  H      -7.431997     -7.069406      4.526736
  H      -9.480956     -6.306557      5.694648
  H      -8.765093     -2.296210      4.358024
  H      -0.301326     -6.098303      5.439084
  H       0.422940     -5.718751      7.750675
  H      -3.391514     -4.006850      8.695809
  N      -5.033328     -7.707378      6.164069
  N      -4.956970     -7.810795      7.259511
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.857125062676
  N      -3.160346     -3.851457      1.385399
  C      -3.177930     -4.753853      0.242782
  C      -2.683525     -6.082895      0.752384
  N      -3.503487     -6.447969      1.932056
  C      -4.800053     -7.026205      1.501038
  C      -5.760120     -6.952893      2.662565
  N      -5.714932     -5.578658      3.152205
  Mo     -3.976757     -4.528735      3.239467
  N      -2.725193     -5.646475      4.420341
  C      -1.891333     -6.639206      3.734156
  C      -2.773253     -7.409183      2.790507
  H      -1.459395     -7.348356      4.455114
  H      -1.051067     -6.155691      3.203981
  H      -3.501722     -7.985899      3.372822
  H      -2.198151     -8.109284      2.162230
  H      -6.773853     -7.211389      2.321085
  H      -5.486645     -7.673371      3.453457
  H      -5.187524     -6.417437      0.674148
  H      -4.648413     -8.057790      1.141365
  H      -2.511598     -4.382477     -0.551714
  H      -4.185912     -4.856701     -0.204426
  H      -1.640864     -5.978112      1.079650
  H      -2.741556     -6.880512     -0.006565
  C      -3.131264     -2.504264      1.074520
  C      -3.605668     -2.025783     -0.169646
  C      -3.603190     -0.675492     -0.484579
  C      -3.107330      0.234212      0.450180
  F      -3.134568      1.557771      0.155446
  C      -2.598277     -0.175784      1.664227
  C      -2.589818     -1.543846      1.992056
  C      -2.047509     -2.011963      3.251249
  O      -2.417639     -3.117892      3.750252
  C      -1.008684     -1.291173      4.009144
  F      -0.960084     -1.732935      5.294204
  S       0.101197     -0.223152      3.477841
  C      -6.884469     -5.116646      3.756397
  C      -7.710281     -6.022643      4.455198
  C      -8.854314     -5.609485      5.124848
  C      -9.195100     -4.260203      5.080136
  F     -10.295794     -3.839987      5.749783
  C      -8.441290     -3.337117      4.383131
  C      -7.279517     -3.740685      3.700966
  C      -6.491994     -2.785681      2.930508
  O      -5.269573     -3.032596      2.613302
  C      -7.021002     -1.539105      2.382742
  F      -6.000382     -0.731301      1.963638
  S      -8.563744     -1.062557      2.106594
  C      -2.331951     -5.351731      5.711400
  C      -1.032311     -5.711513      6.166951
  C      -0.627166     -5.529302      7.474645
  C      -1.537394     -4.974507      8.379813
  F      -1.144936     -4.791702      9.668112
  C      -2.789338     -4.565934      7.994112
  C      -3.214798     -4.711066      6.650675
  C      -4.453013     -4.125356      6.218675
  O      -4.620053     -3.820432      4.945716
  C      -5.542978     -3.756574      7.083746
  F      -6.358339     -2.821999      6.492135
  S      -5.974503     -4.318878      8.564998
  H      -4.035449     -2.723875     -0.885788
  H      -4.006233     -0.315885     -1.431762
  H      -2.219796      0.563254      2.366891
  H      -7.416280     -7.068615      4.522424
  H      -9.462003     -6.311114      5.696281
  H      -8.743575     -2.293299      4.381770
  H      -0.302722     -6.103904      5.462702
  H       0.380188     -5.792045      7.797596
  H      -3.446097     -4.093337      8.720648
  N      -5.073599     -7.674498      6.214309
  N      -5.026021     -7.730946      7.314741
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.857292821566
  N      -3.170708     -3.848850      1.366476
  C      -3.179323     -4.754058      0.227108
  C      -2.672986     -6.076308      0.742310
  N      -3.482912     -6.439511      1.929811
  C      -4.780907     -7.023594      1.509494
  C      -5.734831     -6.949860      2.675371
  N      -5.695667     -5.573420      3.159397
  Mo     -3.963043     -4.522878      3.233303
  N      -2.718373     -5.641152      4.424143
  C      -1.869640     -6.617542      3.731820
  C      -2.743550     -7.394932      2.786978
  H      -1.424114     -7.323930      4.446791
  H      -1.039637     -6.117670      3.200790
  H      -3.467400     -7.976281      3.370348
  H      -2.164025     -8.090954      2.158558
  H      -6.748645     -7.215206      2.339424
  H      -5.454243     -7.665111      3.468460
  H      -5.175665     -6.418919      0.682866
  H      -4.628595     -8.055939      1.152296
  H      -2.515078     -4.379229     -0.567488
  H      -4.185399     -4.866760     -0.222253
  H      -1.628922     -5.963962      1.062850
  H      -2.731332     -6.879863     -0.010297
  C      -3.146207     -2.502477      1.054883
  C      -3.633695     -2.024372     -0.184502
  C      -3.642464     -0.673472     -0.494682
  C      -3.148243      0.237322      0.440305
  F      -3.192676      1.561562      0.151647
  C      -2.622332     -0.171894      1.647266
  C      -2.596199     -1.541977      1.967817
  C      -2.020039     -2.016124      3.210731
  O      -2.366374     -3.127361      3.713120
  C      -0.961517     -1.293341      3.941224
  F      -0.890189     -1.722074      5.229237
  S       0.110876     -0.196338      3.391241
  C      -6.865417     -5.114000      3.765964
  C      -7.691739     -6.025194      4.458709
  C      -8.830712     -5.615275      5.138559
  C      -9.166128     -4.264149      5.109720
  F     -10.261381     -3.846251      5.790184
  C      -8.414516     -3.337228      4.416107
  C      -7.258306     -3.737196      3.722165
  C      -6.478746     -2.780382      2.947474
  O      -5.256525     -3.025008      2.619537
  C      -7.018911     -1.539770      2.407029
  F      -6.009727     -0.740615      1.943390
  S      -8.568240     -1.064215      2.155576
  C      -2.343209     -5.361940      5.723433
  C      -1.052892     -5.733633      6.196330
  C      -0.677159     -5.590165      7.517478
  C      -1.607661     -5.062064      8.418122
  F      -1.246379     -4.926162      9.721404
  C      -2.846740     -4.631655      8.015535
  C      -3.240231     -4.732026      6.657877
  C      -4.451965     -4.108780      6.207633
  O      -4.585295     -3.792908      4.933364
  C      -5.543278     -3.695241      7.052376
  F      -6.304138     -2.727002      6.448045
  S      -6.059391     -4.281651      8.496280
  H      -4.063102     -2.723990     -0.899488
  H      -4.054740     -0.313627     -1.437843
  H      -2.244079      0.568105      2.348302
  H      -7.401593     -7.072615      4.513670
  H      -9.437815     -6.320961      5.705548
  H      -8.713485     -2.292330      4.426879
  H      -0.307567     -6.104150      5.496696
  H       0.322968     -5.861948      7.855104
  H      -3.518373     -4.177251      8.740018
  N      -5.099490     -7.616585      6.244140
  N      -5.062278     -7.671777      7.344812
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.857544013306
  N      -3.186584     -3.843338      1.347792
  C      -3.188422     -4.749983      0.210241
  C      -2.664012     -6.064229      0.727587
  N      -3.460610     -6.429440      1.923443
  C      -4.757458     -7.026321      1.515222
  C      -5.705196     -6.952823      2.685821
  N      -5.678372     -5.572340      3.159918
  Mo     -3.953488     -4.519546      3.224620
  N      -2.714427     -5.634674      4.426678
  C      -1.846576     -6.590078      3.727606
  C      -2.707311     -7.376289      2.778201
  H      -1.387075     -7.293609      4.435905
  H      -1.027738     -6.069501      3.199044
  H      -3.424103     -7.967896      3.360157
  H      -2.119137     -8.063568      2.148587
  H      -6.717956     -7.230772      2.356943
  H      -5.413720     -7.658699      3.483549
  H      -5.161456     -6.429907      0.687028
  H      -4.600072     -8.059837      1.163706
  H      -2.530580     -4.369498     -0.587034
  H      -4.194247     -4.874358     -0.236719
  H      -1.618641     -5.940606      1.040112
  H      -2.720436     -6.873263     -0.019322
  C      -3.164924     -2.497387      1.038241
  C      -3.664662     -2.018081     -0.196346
  C      -3.676630     -0.667235     -0.503376
  C      -3.173358      0.242410      0.428143
  F      -3.224627      1.566907      0.141996
  C      -2.632040     -0.167119      1.627784
  C      -2.601427     -1.538738      1.945896
  C      -1.996391     -2.020760      3.172998
  O      -2.322798     -3.135761      3.679203
  C      -0.914509     -1.301010      3.876281
  F      -0.790450     -1.756090      5.150350
  S       0.151742     -0.211369      3.299553
  C      -6.848980     -5.120029      3.771549
  C      -7.673489     -6.039054      4.457712
  C      -8.805443     -5.634764      5.152061
  C      -9.135864     -4.282035      5.144312
  F     -10.222724     -3.869110      5.841795
  C      -8.389049     -3.349153      4.454534
  C      -7.240496     -3.743200      3.744176
  C      -6.473700     -2.782175      2.962228
  O      -5.252697     -3.020955      2.619699
  C      -7.030126     -1.549441      2.433715
  F      -6.037380     -0.735069      1.956909
  S      -8.588378     -1.075512      2.222655
  C      -2.364396     -5.375552      5.736959
  C      -1.084246     -5.755685      6.231164
  C      -0.741983     -5.646937      7.564694
  C      -1.694640     -5.142361      8.455400
  F      -1.367354     -5.047099      9.771361
  C      -2.919814     -4.691784      8.032979
  C      -3.279300     -4.755783      6.663436
  C      -4.460819     -4.094772      6.192597
  O      -4.558384     -3.770084      4.918014
  C      -5.545541     -3.620387      7.016042
  F      -6.205658     -2.579091      6.421254
  S      -6.119217     -4.173063      8.451074
  H      -4.099766     -2.717282     -0.908450
  H      -4.098418     -0.305736     -1.441758
  H      -2.245963      0.572916      2.323988
  H      -7.386446     -7.087700      4.497327
  H      -9.410153     -6.346188      5.714339
  H      -8.684777     -2.303553      4.481079
  H      -0.319967     -6.101847      5.539873
  H       0.250780     -5.923822      7.919494
  H      -3.606599     -4.250130      8.750953
  N      -5.114091     -7.561807      6.261307
  N      -5.099519     -7.613053      7.362697
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.857755638294
  N      -3.189187     -3.837000      1.336513
  C      -3.190818     -4.745295      0.200296
  C      -2.658939     -6.056878      0.715525
  N      -3.451094     -6.427198      1.912246
  C      -4.746284     -7.032058      1.508976
  C      -5.693137     -6.956914      2.681665
  N      -5.672641     -5.573764      3.149114
  Mo     -3.951569     -4.519738      3.212119
  N      -2.716394     -5.631237      4.419149
  C      -1.839221     -6.578417      3.721057
  C      -2.691144     -7.368702      2.766640
  H      -1.377282     -7.280768      4.428642
  H      -1.023094     -6.048570      3.197413
  H      -3.403924     -7.967564      3.346472
  H      -2.096808     -8.050601      2.137065
  H      -6.704798     -7.241912      2.355427
  H      -5.397467     -7.657560      3.482745
  H      -5.153988     -6.443229      0.677322
  H      -4.584851     -8.067056      1.163638
  H      -2.535990     -4.364307     -0.599531
  H      -4.197610     -4.872150     -0.243637
  H      -1.613479     -5.928193      1.025999
  H      -2.711772     -6.865488     -0.032246
  C      -3.168453     -2.491783      1.029337
  C      -3.668551     -2.011351     -0.205270
  C      -3.680108     -0.660679     -0.511392
  C      -3.172316      0.247896      0.419000
  F      -3.219486      1.572295      0.130602
  C      -2.631268     -0.162013      1.618225
  C      -2.606008     -1.533593      1.938829
  C      -1.997521     -2.016325      3.163104
  O      -2.317749     -3.133468      3.669702
  C      -0.915619     -1.293412      3.865706
  F      -0.771998     -1.766862      5.130863
  S       0.141360     -0.191731      3.294640
  C      -6.840373     -5.125235      3.770015
  C      -7.658464     -6.044764      4.463012
  C      -8.776652     -5.638624      5.178345
  C      -9.097065     -4.283465      5.188996
  F     -10.166727     -3.869174      5.912016
  C      -8.357203     -3.350020      4.492511
  C      -7.226335     -3.746897      3.755382
  C      -6.471175     -2.786513      2.957793
  O      -5.254284     -3.023313      2.601933
  C      -7.035049     -1.557988      2.428608
  F      -6.048886     -0.734103      1.952992
  S      -8.596364     -1.087754      2.229465
  C      -2.379934     -5.381168      5.735613
  C      -1.106873     -5.771075      6.240803
  C      -0.777380     -5.672684      7.578512
  C      -1.735252     -5.167787      8.462852
  F      -1.421298     -5.084506      9.782947
  C      -2.952334     -4.704467      8.030901
  C      -3.298602     -4.758253      6.657497
  C      -4.468475     -4.084954      6.178058
  O      -4.557347     -3.764439      4.902926
  C      -5.553426     -3.588215      6.989655
  F      -6.186690     -2.537787      6.383983
  S      -6.150169     -4.127465      8.420282
  H      -4.106440     -2.709927     -0.916296
  H      -4.103674     -0.297862     -1.448478
  H      -2.240822      0.578097      2.312591
  H      -7.376004     -7.094989      4.494899
  H      -9.375758     -6.350674      5.745815
  H      -8.644473     -2.302936      4.533489
  H      -0.336828     -6.116501      5.555762
  H       0.210347     -5.956991      7.941445
  H      -3.642517     -4.260517      8.744241
  N      -5.125964     -7.616611      6.335357
  N      -5.174589     -7.610922      7.437099
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.857981845638
  N      -3.198020     -3.828933      1.321100
  C      -3.211454     -4.739704      0.186492
  C      -2.657598     -6.043808      0.698278
  N      -3.433033     -6.418798      1.904629
  C      -4.724991     -7.043712      1.518375
  C      -5.665351     -6.961915      2.697516
  N      -5.658573     -5.570834      3.143690
  Mo     -3.942201     -4.516844      3.197647
  N      -2.710212     -5.618162      4.415719
  C      -1.815510     -6.544942      3.712921
  C      -2.652368     -7.347496      2.754820
  H      -1.343615     -7.245095      4.415640
  H      -1.008399     -5.995543      3.195691
  H      -3.351337     -7.965403      3.331944
  H      -2.044103     -8.013448      2.121536
  H      -6.675326     -7.264770      2.382115
  H      -5.355623     -7.645646      3.508192
  H      -5.143862     -6.472255      0.680477
  H      -4.554274     -8.081803      1.187584
  H      -2.574562     -4.356004     -0.626537
  H      -4.225324     -4.878028     -0.236922
  H      -1.610829     -5.900768      0.997902
  H      -2.707577     -6.855296     -0.046628
  C      -3.182510     -2.483893      1.019224
  C      -3.700514     -1.999780     -0.206957
  C      -3.719533     -0.648094     -0.506798
  C      -3.194691      0.256932      0.417709
  F      -3.244179      1.582100      0.131499
  C      -2.635402     -0.156648      1.606823
  C      -2.609271     -1.528914      1.925921
  C      -1.977188     -2.016835      3.135180
  O      -2.289541     -3.132554      3.648730
  C      -0.877537     -1.296817      3.819718
  F      -0.709824     -1.776505      5.079103
  S       0.161376     -0.182830      3.241608
  C      -6.821403     -5.127127      3.776311
  C      -7.634213     -6.045595      4.476312
  C      -8.741791     -5.636268      5.206029
  C      -9.056716     -4.279738      5.225602
  F     -10.114011     -3.864329      5.965649
  C      -8.323783     -3.347998      4.519495
  C      -7.204463     -3.748537      3.766830
  C      -6.464463     -2.788646      2.948826
  O      -5.254962     -3.020739      2.572617
  C      -7.041606     -1.566314      2.420437
  F      -6.067615     -0.744407      1.913501
  S      -8.609171     -1.121755      2.215504
  C      -2.401670     -5.393846      5.743121
  C      -1.146660     -5.811070      6.273189
  C      -0.847739     -5.740964      7.619625
  C      -1.817744     -5.235178      8.490210
  F      -1.534893     -5.181102      9.818956
  C      -3.014562     -4.741233      8.037251
  C      -3.328815     -4.765612      6.655351
  C      -4.468296     -4.057043      6.159315
  O      -4.537622     -3.744128      4.882136
  C      -5.543732     -3.511822      6.955146
  F      -6.104238     -2.421059      6.346105
  S      -6.195496     -4.033779      8.366553
  H      -4.153338     -2.695953     -0.911060
  H      -4.162464     -0.280945     -1.433187
  H      -2.231285      0.582064      2.295521
  H      -7.355422     -7.097157      4.504224
  H      -9.336909     -6.347144      5.779127
  H      -8.607380     -2.300380      4.563687
  H      -0.365411     -6.158140      5.602070
  H       0.126079     -6.048863      8.000428
  H      -3.712554     -4.293450      8.741123
  N      -5.133601     -7.632614      6.383673
  N      -5.191384     -7.692197      7.483358
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.858112420578
  N      -3.204986     -3.821451      1.300928
  C      -3.228514     -4.733862      0.168003
  C      -2.655549     -6.030798      0.677572
  N      -3.413090     -6.408027      1.895424
  C      -4.702709     -7.050346      1.527208
  C      -5.633427     -6.966079      2.713474
  N      -5.639239     -5.569661      3.144034
  Mo     -3.928516     -4.511243      3.181484
  N      -2.702408     -5.605001      4.412210
  C      -1.789588     -6.509760      3.701898
  C      -2.612073     -7.324156      2.740912
  H      -1.305010     -7.208482      4.396353
  H      -0.994253     -5.939788      3.189455
  H      -3.297145     -7.959380      3.315987
  H      -1.991186     -7.974703      2.103925
  H      -6.642144     -7.285049      2.409794
  H      -5.307820     -7.636337      3.529428
  H      -5.135239     -6.492497      0.687088
  H      -4.523994     -8.089947      1.205996
  H      -2.608070     -4.346991     -0.656009
  H      -4.248031     -4.882895     -0.237353
  H      -1.607117     -5.875492      0.964976
  H      -2.705604     -6.845764     -0.063453
  C      -3.190148     -2.477052      1.001174
  C      -3.715878     -1.992407     -0.221511
  C      -3.740946     -0.640361     -0.517905
  C      -3.213591      0.264091      0.406361
  F      -3.271756      1.589938      0.124376
  C      -2.643418     -0.150568      1.589489
  C      -2.607751     -1.523729      1.904057
  C      -1.951438     -2.014901      3.097914
  O      -2.251885     -3.130603      3.616586
  C      -0.832549     -1.297870      3.757315
  F      -0.638963     -1.779919      5.012203
  S       0.186580     -0.173167      3.165847
  C      -6.795143     -5.132803      3.791688
  C      -7.597627     -6.052799      4.501173
  C      -8.693837     -5.643646      5.248051
  C      -9.008955     -4.287035      5.274730
  F     -10.055675     -3.873698      6.030401
  C      -8.288196     -3.354660      4.556590
  C      -7.179863     -3.755211      3.788271
  C      -6.460860     -2.795319      2.950424
  O      -5.257717     -3.018598      2.550795
  C      -7.062427     -1.581405      2.428721
  F      -6.106917     -0.735221      1.925823
  S      -8.638666     -1.143971      2.284333
  C      -2.425530     -5.407299      5.750630
  C      -1.190906     -5.848913      6.311088
  C      -0.933378     -5.814989      7.667092
  C      -1.923676     -5.317407      8.519808
  F      -1.683253     -5.302081      9.857932
  C      -3.096158     -4.791806      8.041356
  C      -3.366764     -4.776979      6.649733
  C      -4.468227     -4.024612      6.134971
  O      -4.509882     -3.716489      4.856670
  C      -5.531079     -3.423970      6.911644
  F      -6.021901     -2.305841      6.289708
  S      -6.262570     -3.934553      8.285803
  H      -4.174220     -2.688837     -0.921874
  H      -4.194208     -0.271449     -1.438553
  H      -2.236994      0.587923      2.276740
  H      -7.319399     -7.104700      4.523606
  H      -9.281000     -6.355183      5.828513
  H      -8.573029     -2.307251      4.602299
  H      -0.391640     -6.188914      5.658472
  H       0.023853     -6.146050      8.069862
  H      -3.808589     -4.347869      8.733311
  N      -5.138870     -7.632079      6.428003
  N      -5.241531     -7.698139      7.523921
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.858290011252
  N      -3.203084     -3.814969      1.290302
  C      -3.231416     -4.727164      0.157874
  C      -2.655943     -6.023817      0.665115
  N      -3.406294     -6.402221      1.887733
  C      -4.696035     -7.049485      1.528111
  C      -5.620355     -6.967281      2.718540
  N      -5.629085     -5.570668      3.147177
  Mo     -3.921013     -4.505697      3.171911
  N      -2.700652     -5.600542      4.407491
  C      -1.779920     -6.495515      3.693141
  C      -2.597051     -7.313670      2.730570
  H      -1.288996     -7.194776      4.381965
  H      -0.990753     -5.916288      3.182535
  H      -3.276106     -7.955470      3.305184
  H      -1.971569     -7.958081      2.091900
  H      -6.629293     -7.290953      2.420304
  H      -5.287196     -7.635684      3.533032
  H      -5.137020     -6.495374      0.689641
  H      -4.515205     -8.088920      1.207547
  H      -2.615267     -4.339752     -0.668804
  H      -4.252897     -4.876537     -0.242213
  H      -1.606204     -5.867648      0.947281
  H      -2.709005     -6.838305     -0.076135
  C      -3.185808     -2.471121      0.989820
  C      -3.705332     -1.987447     -0.235692
  C      -3.732267     -0.635437     -0.531901
  C      -3.217485      0.270611      0.398721
  F      -3.283203      1.596805      0.120753
  C      -2.651690     -0.143406      1.584013
  C      -2.606263     -1.517009      1.893715
  C      -1.944155     -2.006397      3.084188
  O      -2.236639     -3.125315      3.600273
  C      -0.823897     -1.286269      3.734332
  F      -0.613501     -1.775213      4.984812
  S       0.180248     -0.149317      3.139639
  C      -6.779618     -5.137285      3.804884
  C      -7.570366     -6.058111      4.525892
  C      -8.656225     -5.649504      5.288454
  C      -8.972477     -4.293236      5.319878
  F     -10.008880     -3.880892      6.089840
  C      -8.264435     -3.360038      4.589489
  C      -7.168663     -3.760508      3.803808
  C      -6.463168     -2.802133      2.954768
  O      -5.262196     -3.019415      2.543030
  C      -7.080938     -1.594319      2.430980
  F      -6.138296     -0.764053      1.883463
  S      -8.662188     -1.176893      2.286468
  C      -2.439397     -5.415285      5.750979
  C      -1.217144     -5.871943      6.327668
  C      -0.982221     -5.858004      7.687926
  C      -1.982460     -5.362752      8.530650
  F      -1.765902     -5.369699      9.872803
  C      -3.140297     -4.818608      8.038637
  C      -3.386571     -4.782283      6.642422
  C      -4.469229     -4.007305      6.119912
  O      -4.497154     -3.700547      4.841849
  C      -5.527922     -3.385613      6.888050
  F      -5.981006     -2.247794      6.272487
  S      -6.277920     -3.880813      8.256913
  H      -4.155959     -2.685744     -0.939159
  H      -4.179738     -0.267263     -1.455630
  H      -2.254585      0.595300      2.276020
  H      -7.290828     -7.109604      4.545276
  H      -9.233757     -6.361537      5.877966
  H      -8.549505     -2.312679      4.639296
  H      -0.408314     -6.210122      5.686278
  H      -0.035209     -6.203988      8.102156
  H      -3.861257     -4.378197      8.723620
  N      -5.136804     -7.641849      6.453346
  N      -5.301312     -7.655065      7.543682
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.858377135690
  N      -3.192399     -3.813737      1.296126
  C      -3.235078     -4.725594      0.163134
  C      -2.666712     -6.027644      0.665157
  N      -3.414475     -6.404439      1.889921
  C      -4.704646     -7.053430      1.536471
  C      -5.624683     -6.969839      2.730797
  N      -5.630578     -5.572903      3.155768
  Mo     -3.920112     -4.502859      3.172106
  N      -2.698777     -5.599719      4.405643
  C      -1.779840     -6.494066      3.689586
  C      -2.599958     -7.313822      2.730482
  H      -1.286451     -7.194318      4.376212
  H      -0.992334     -5.914847      3.177114
  H      -3.274306     -7.958544      3.306932
  H      -1.973734     -7.955219      2.089547
  H      -6.635171     -7.293536      2.437669
  H      -5.287735     -7.637323      3.544359
  H      -5.150980     -6.501867      0.698781
  H      -4.523526     -8.093112      1.216763
  H      -2.622785     -4.341890     -0.667720
  H      -4.261043     -4.868292     -0.228052
  H      -1.615282     -5.878215      0.944457
  H      -2.727319     -6.839138     -0.078688
  C      -3.175718     -2.469240      0.994478
  C      -3.693678     -1.984986     -0.231663
  C      -3.722395     -0.632788     -0.527903
  C      -3.213946      0.274220      0.405156
  F      -3.283516      1.600603      0.129726
  C      -2.651135     -0.140059      1.592042
  C      -2.601862     -1.513701      1.900679
  C      -1.947278     -1.999646      3.097790
  O      -2.246974     -3.118530      3.611786
  C      -0.834571     -1.278615      3.754136
  F      -0.627200     -1.771933      5.004728
  S       0.170951     -0.140265      3.163710
  C      -6.779156     -5.134143      3.812201
  C      -7.567297     -6.048085      4.543709
  C      -8.656566     -5.633752      5.298853
  C      -8.980198     -4.279235      5.310869
  F     -10.021090     -3.861524      6.071260
  C      -8.274795     -3.352216      4.569319
  C      -7.175446     -3.758437      3.792201
  C      -6.468500     -2.806883      2.938774
  O      -5.267062     -3.022716      2.531648
  C      -7.088843     -1.602203      2.400035
  F      -6.142453     -0.775932      1.858091
  S      -8.669298     -1.197193      2.236249
  C      -2.436957     -5.417414      5.748058
  C      -1.220202     -5.887743      6.324607
  C      -0.980552     -5.869527      7.683784
  C      -1.970757     -5.354904      8.527163
  F      -1.749163     -5.354813      9.868261
  C      -3.124845     -4.803705      8.034796
  C      -3.377070     -4.775875      6.639486
  C      -4.465125     -4.005330      6.119663
  O      -4.500036     -3.699259      4.842250
  C      -5.531753     -3.405911      6.893309
  F      -6.011924     -2.276201      6.279519
  S      -6.259521     -3.910559      8.269825
  H      -4.139411     -2.683428     -0.937779
  H      -4.165146     -0.265658     -1.454306
  H      -2.259937      0.598127      2.287597
  H      -7.284784     -7.098474      4.573715
  H      -9.232416     -6.340142      5.896798
  H      -8.564907     -2.305603      4.604913
  H      -0.417609     -6.242606      5.683798
  H      -0.037231     -6.227488      8.096201
  H      -3.840636     -4.354483      8.719259
  N      -5.102918     -7.635864      6.415650
  N      -5.233442     -7.667635      7.509967
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.858492491926
  N      -3.188195     -3.809998      1.286568
  C      -3.243820     -4.723662      0.154669
  C      -2.668683     -6.024721      0.651958
  N      -3.401643     -6.400460      1.886390
  C      -4.691615     -7.059025      1.550607
  C      -5.600625     -6.973298      2.753741
  N      -5.612648     -5.573393      3.167145
  Mo     -3.903942     -4.497301      3.164467
  N      -2.689091     -5.594546      4.402959
  C      -1.758108     -6.470828      3.680072
  C      -2.570840     -7.300653      2.721947
  H      -1.249839     -7.167420      4.359105
  H      -0.983355     -5.876183      3.166210
  H      -3.232842     -7.956681      3.300089
  H      -1.937778     -7.931269      2.077269
  H      -6.611482     -7.306538      2.472825
  H      -5.250608     -7.632085      3.568975
  H      -5.150969     -6.515847      0.714205
  H      -4.507144     -8.099377      1.234961
  H      -2.642113     -4.340592     -0.684066
  H      -4.274857     -4.868146     -0.222787
  H      -1.614603     -5.872866      0.920047
  H      -2.736359     -6.837585     -0.089665
  C      -3.179875     -2.464318      0.987392
  C      -3.714141     -1.976947     -0.230726
  C      -3.756387     -0.623453     -0.519011
  C      -3.245778      0.282587      0.413706
  F      -3.329854      1.609770      0.147456
  C      -2.665483     -0.134073      1.591563
  C      -2.602674     -1.509122      1.892145
  C      -1.926189     -1.997680      3.077617
  O      -2.213972     -3.120398      3.589679
  C      -0.807846     -1.273189      3.718503
  F      -0.569649     -1.779297      4.959110
  S       0.177782     -0.122574      3.118011
  C      -6.759158     -5.132708      3.824487
  C      -7.544014     -6.043914      4.563176
  C      -8.629936     -5.627065      5.321575
  C      -8.955036     -4.272981      5.329084
  F      -9.991097     -3.852258      6.094136
  C      -8.255051     -3.348878      4.578811
  C      -7.159568     -3.757514      3.797039
  C      -6.460669     -2.811797      2.932614
  O      -5.261976     -3.024347      2.518414
  C      -7.090064     -1.613526      2.383749
  F      -6.147297     -0.784629      1.842264
  S      -8.671571     -1.215778      2.222949
  C      -2.449374     -5.430888      5.750978
  C      -1.248140     -5.920123      6.344741
  C      -1.033589     -5.922404      7.707889
  C      -2.033148     -5.406160      8.539623
  F      -1.836549     -5.426242      9.884403
  C      -3.169822     -4.833126      8.032526
  C      -3.398139     -4.787074      6.633137
  C      -4.463692     -3.991362      6.102742
  O      -4.472555     -3.679148      4.826075
  C      -5.524977     -3.365835      6.862158
  F      -5.952345     -2.213023      6.251071
  S      -6.298938     -3.857234      8.217408
  H      -4.161539     -2.674826     -0.936259
  H      -4.209487     -0.254804     -1.439813
  H      -2.272041      0.602959      2.287159
  H      -7.260633     -7.093874      4.596214
  H      -9.201238     -6.330949      5.926823
  H      -8.545143     -2.302509      4.612792
  H      -0.435428     -6.273823      5.716115
  H      -0.101600     -6.295758      8.132242
  H      -3.892941     -4.383514      8.708831
  N      -5.103803     -7.655039      6.451597
  N      -5.296508     -7.664788      7.537090
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.858611056685
  N      -3.187577     -3.801543      1.278454
  C      -3.264481     -4.715184      0.147258
  C      -2.680506     -6.015767      0.634638
  N      -3.393121     -6.392172      1.880963
  C      -4.681211     -7.064847      1.567865
  C      -5.574469     -6.977118      2.783519
  N      -5.597311     -5.573255      3.180751
  Mo     -3.892325     -4.487912      3.156695
  N      -2.679717     -5.583292      4.398060
  C      -1.736875     -6.439037      3.666162
  C      -2.541470     -7.280104      2.709538
  H      -1.210705     -7.130728      4.335451
  H      -0.978013     -5.826552      3.149711
  H      -3.188019     -7.949650      3.290102
  H      -1.901404     -7.897729      2.059438
  H      -6.585072     -7.325249      2.520515
  H      -5.204591     -7.622731      3.600689
  H      -5.157169     -6.533076      0.733290
  H      -4.491493     -8.105973      1.257975
  H      -2.677618     -4.332734     -0.702331
  H      -4.302762     -4.858573     -0.210335
  H      -1.622689     -5.862269      0.886986
  H      -2.758364     -6.828751     -0.105706
  C      -3.180470     -2.455953      0.980514
  C      -3.724712     -1.967389     -0.232845
  C      -3.766610     -0.614242     -0.520492
  C      -3.245205      0.290666      0.407309
  F      -3.328868      1.617936      0.141768
  C      -2.654064     -0.127114      1.579299
  C      -2.591866     -1.502516      1.879843
  C      -1.904330     -1.993676      3.059149
  O      -2.191302     -3.115436      3.575124
  C      -0.778892     -1.271498      3.688366
  F      -0.520744     -1.786331      4.921731
  S       0.196307     -0.113493      3.083226
  C      -6.741280     -5.132433      3.840711
  C      -7.519460     -6.040515      4.591136
  C      -8.600950     -5.620735      5.353782
  C      -8.929714     -4.267381      5.354061
  F      -9.960812     -3.843654      6.124252
  C      -8.238008     -3.347063      4.592093
  C      -7.146203     -3.758327      3.805981
  C      -6.461728     -2.819824      2.923981
  O      -5.266825     -3.026888      2.499609
  C      -7.108029     -1.631779      2.369445
  F      -6.178120     -0.789638      1.827454
  S      -8.694895     -1.257353      2.212330
  C      -2.463348     -5.440111      5.752340
  C      -1.279935     -5.949829      6.365086
  C      -1.094195     -5.973180      7.732370
  C      -2.104595     -5.456706      8.550622
  F      -1.936044     -5.497323      9.898658
  C      -3.222408     -4.861330      8.027640
  C      -3.421663     -4.794475      6.624760
  C      -4.467380     -3.978713      6.085292
  O      -4.452943     -3.657541      4.810852
  C      -5.528585     -3.339515      6.832868
  F      -5.926169     -2.177259      6.219790
  S      -6.335936     -3.824560      8.170589
  H      -4.180280     -2.664028     -0.934542
  H      -4.226941     -0.244862     -1.437420
  H      -2.251017      0.608938      2.270688
  H      -7.232505     -7.089317      4.630096
  H      -9.165701     -6.321391      5.968863
  H      -8.530698     -2.301263      4.621246
  H      -0.456681     -6.303441      5.750899
  H      -0.175017     -6.362603      8.170053
  H      -3.954116     -4.411154      8.694617
  N      -5.079531     -7.676544      6.488232
  N      -5.312860     -7.691022      7.565859
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.858742586489
  N      -3.187597     -3.791665      1.274502
  C      -3.293537     -4.704211      0.144048
  C      -2.702151     -6.006045      0.617358
  N      -3.388274     -6.382617      1.878731
  C      -4.674279     -7.071097      1.595603
  C      -5.545216     -6.979353      2.828158
  N      -5.583097     -5.570403      3.203232
  Mo     -3.882548     -4.473823      3.153488
  N      -2.669939     -5.569413      4.393110
  C      -1.714511     -6.399763      3.649927
  C      -2.510939     -7.255398      2.697838
  H      -1.162617     -7.081414      4.307651
  H      -0.978298     -5.766157      3.126336
  H      -3.137638     -7.939419      3.283745
  H      -1.865003     -7.858724      2.040433
  H      -6.554653     -7.348112      2.590432
  H      -5.147691     -7.605297      3.647615
  H      -5.171012     -6.552652      0.764628
  H      -4.479876     -8.113351      1.292499
  H      -2.723262     -4.323476     -0.717785
  H      -4.340131     -4.841965     -0.190662
  H      -1.639129     -5.853849      0.847685
  H      -2.795978     -6.818564     -0.121525
  C      -3.178902     -2.446056      0.977712
  C      -3.736205     -1.955296     -0.228821
  C      -3.772206     -0.602619     -0.517245
  C      -3.231144      0.299312      0.401991
  F      -3.307538      1.626729      0.135145
  C      -2.627943     -0.120915      1.566884
  C      -2.572718     -1.496391      1.869165
  C      -1.878157     -1.991835      3.043714
  O      -2.171116     -3.110213      3.565671
  C      -0.742094     -1.278621      3.661575
  F      -0.470759     -1.798463      4.889955
  S       0.230724     -0.119110      3.052484
  C      -6.727888     -5.129124      3.858928
  C      -7.499742     -6.033124      4.622462
  C      -8.583719     -5.611518      5.379373
  C      -8.922706     -4.260342      5.361679
  F      -9.956838     -3.834144      6.126761
  C      -8.237769     -3.345243      4.588742
  C      -7.141834     -3.757955      3.808155
  C      -6.468642     -2.828313      2.909872
  O      -5.274819     -3.030016      2.482696
  C      -7.129270     -1.652937      2.344438
  F      -6.210803     -0.794439      1.808592
  S      -8.721180     -1.309976      2.169958
  C      -2.474266     -5.447310      5.752557
  C      -1.308251     -5.979307      6.379478
  C      -1.147106     -6.021758      7.749691
  C      -2.163974     -5.501597      8.556819
  F      -2.018412     -5.559247      9.906866
  C      -3.264979     -4.885220      8.022036
  C      -3.440868     -4.801419      6.617321
  C      -4.472568     -3.971094      6.072612
  O      -4.434822     -3.633522      4.801459
  C      -5.538951     -3.332097      6.811280
  F      -5.925703     -2.167184      6.197423
  S      -6.368526     -3.820169      8.135291
  H      -4.206945     -2.648696     -0.923771
  H      -4.242756     -0.231481     -1.428265
  H      -2.208748      0.612971      2.251121
  H      -7.202881     -7.078573      4.676680
  H      -9.142336     -6.307856      6.004856
  H      -8.537794     -2.301192      4.606245
  H      -0.478659     -6.337508      5.777030
  H      -0.240402     -6.428257      8.197794
  H      -4.001830     -4.432318      8.681718
  N      -5.041361     -7.699562      6.515963
  N      -5.299508     -7.726334      7.587838
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.858845887455
  N      -3.188616     -3.783522      1.270767
  C      -3.318586     -4.695253      0.141694
  C      -2.720841     -5.997959      0.603214
  N      -3.382908     -6.374942      1.877457
  C      -4.667367     -7.075840      1.620952
  C      -5.518085     -6.979617      2.867792
  N      -5.571450     -5.566170      3.222935
  Mo     -3.876081     -4.460465      3.151533
  N      -2.664243     -5.557327      4.388416
  C      -1.696279     -6.363625      3.636225
  C      -2.483363     -7.233500      2.688122
  H      -1.119593     -7.033067      4.284162
  H      -0.982530     -5.710270      3.106087
  H      -3.091716     -7.930158      3.278650
  H      -1.832105     -7.823929      2.024553
  H      -6.524856     -7.368979      2.653144
  H      -5.094458     -7.585370      3.689174
  H      -5.181601     -6.568288      0.793749
  H      -4.470149     -8.119309      1.323949
  H      -2.761697     -4.316014     -0.729686
  H      -4.371215     -4.827859     -0.175269
  H      -1.653364     -5.846788      0.812446
  H      -2.828705     -6.810120     -0.134134
  C      -3.177125     -2.437806      0.975334
  C      -3.745808     -1.943750     -0.224480
  C      -3.776075     -0.590923     -0.512438
  C      -3.217293      0.306927      0.400314
  F      -3.286422      1.634828      0.133387
  C      -2.605143     -0.116933      1.559088
  C      -2.556288     -1.492583      1.861300
  C      -1.856185     -1.992375      3.030219
  O      -2.155022     -3.107508      3.557280
  C      -0.708368     -1.289766      3.637209
  F      -0.426266     -1.814574      4.860819
  S       0.264895     -0.131134      3.024929
  C      -6.717777     -5.126335      3.874326
  C      -7.481676     -6.026338      4.651812
  C      -8.568773     -5.603866      5.402600
  C      -8.920074     -4.255537      5.365396
  F      -9.959356     -3.828629      6.123174
  C      -8.242591     -3.345512      4.581106
  C      -7.141859     -3.759043      3.807139
  C      -6.476786     -2.836136      2.896452
  O      -5.282317     -3.033678      2.469702
  C      -7.147138     -1.671747      2.320666
  F      -6.236942     -0.804728      1.783565
  S      -8.742556     -1.353142      2.130782
  C      -2.484937     -5.452937      5.751854
  C      -1.333000     -6.003536      6.388661
  C      -1.190273     -6.060864      7.760529
  C      -2.210381     -5.535733      8.559483
  F      -2.082055     -5.605857      9.910744
  C      -3.298189     -4.902915      8.016762
  C      -3.456835     -4.806305      6.611075
  C      -4.477044     -3.963169      6.064081
  O      -4.422497     -3.612522      4.795306
  C      -5.546870     -3.324689      6.796958
  F      -5.927927     -2.157150      6.185139
  S      -6.386915     -3.815711      8.114681
  H      -4.231114     -2.633373     -0.913011
  H      -4.256673     -0.216652     -1.416881
  H      -2.172757      0.614207      2.237943
  H      -7.173526     -7.067546      4.723181
  H      -9.120655     -6.296127      6.038455
  H      -8.551526     -2.303747      4.585086
  H      -0.500252     -6.367992      5.794770
  H      -0.294492     -6.482911      8.216186
  H      -4.037569     -4.446702      8.671330
  N      -5.012954     -7.731660      6.538875
  N      -5.311093     -7.763560      7.600155
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.858929695254
  N      -3.190977     -3.777189      1.267080
  C      -3.338318     -4.688759      0.139975
  C      -2.734276     -5.991373      0.593163
  N      -3.375264     -6.367925      1.878179
  C      -4.659143     -7.077279      1.643553
  C      -5.494022     -6.976514      2.900702
  N      -5.561428     -5.559458      3.239998
  Mo     -3.871873     -4.447477      3.151473
  N      -2.661336     -5.546034      4.386169
  C      -1.680821     -6.329481      3.626654
  C      -2.457526     -7.213306      2.682255
  H      -1.080189     -6.985051      4.266208
  H      -0.989172     -5.657525      3.090744
  H      -3.050157     -7.920354      3.276385
  H      -1.801033     -7.792388      2.014119
  H      -6.497421     -7.383770      2.704718
  H      -5.048964     -7.564088      3.723784
  H      -5.186021     -6.576892      0.819830
  H      -4.461494     -8.122043      1.351502
  H      -2.792191     -4.310279     -0.738590
  H      -4.394898     -4.818838     -0.164092
  H      -1.663120     -5.840603      0.782768
  H      -2.854052     -6.803898     -0.142017
  C      -3.177480     -2.431502      0.972459
  C      -3.756031     -1.934447     -0.221319
  C      -3.782202     -0.581205     -0.508344
  C      -3.209243      0.312953      0.399638
  F      -3.273444      1.641379      0.133326
  C      -2.589635     -0.114181      1.553074
  C      -2.544881     -1.490138      1.854258
  C      -1.838044     -1.993944      3.015800
  O      -2.141112     -3.106099      3.547856
  C      -0.676323     -1.302312      3.608888
  F      -0.381070     -1.832957      4.826636
  S       0.296219     -0.145821      2.990393
  C      -6.710002     -5.122606      3.887474
  C      -7.465991     -6.019478      4.676731
  C      -8.556018     -5.597018      5.422416
  C      -8.918923     -4.251688      5.368277
  F      -9.962576     -3.825412      6.120230
  C      -8.248756     -3.345754      4.573594
  C      -7.144585     -3.759820      3.804670
  C      -6.484778     -2.841475      2.884983
  O      -5.288034     -3.036334      2.461651
  C      -7.161219     -1.687900      2.297240
  F      -6.255960     -0.819016      1.753582
  S      -8.758992     -1.385704      2.095308
  C      -2.496357     -5.458599      5.752580
  C      -1.358700     -6.029335      6.397315
  C      -1.232415     -6.101879      7.770026
  C      -2.254277     -5.571277      8.562407
  F      -2.141923     -5.654727      9.914464
  C      -3.329541     -4.922477      8.013823
  C      -3.472406     -4.811848      6.607467
  C      -4.481068     -3.954856      6.059751
  O      -4.414521     -3.593471      4.793263
  C      -5.553773     -3.316599      6.788324
  F      -5.927014     -2.143365      6.183385
  S      -6.403502     -3.814656      8.098314
  H      -4.253230     -2.621081     -0.904171
  H      -4.271816     -0.203717     -1.406551
  H      -2.147826      0.614688      2.228070
  H      -7.147816     -7.056563      4.762543
  H      -9.101511     -6.285889      6.067351
  H      -8.566186     -2.306475      4.565066
  H      -0.525103     -6.402186      5.810097
  H      -0.348145     -6.541231      8.231791
  H      -4.070635     -4.464156      8.664743
  N      -4.980826     -7.746085      6.552944
  N      -5.290924     -7.779325      7.610595
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.858987047533
  N      -3.191214     -3.773142      1.264846
  C      -3.348872     -4.684591      0.139370
  C      -2.741426     -5.987736      0.587592
  N      -3.368607     -6.363936      1.879076
  C      -4.653135     -7.075927      1.657404
  C      -5.478932     -6.973094      2.919956
  N      -5.554948     -5.554222      3.250992
  Mo     -3.870420     -4.437071      3.152570
  N      -2.661585     -5.538270      4.384992
  C      -1.672515     -6.306957      3.620962
  C      -2.441006     -7.200823      2.679474
  H      -1.054251     -6.951069      4.254483
  H      -0.997078     -5.622246      3.080838
  H      -3.024089     -7.914662      3.274928
  H      -1.780132     -7.772119      2.009085
  H      -6.479777     -7.391167      2.734311
  H      -5.021449     -7.550226      3.743723
  H      -5.186416     -6.577135      0.836759
  H      -4.457335     -8.121501      1.367058
  H      -2.809451     -4.306393     -0.743444
  H      -4.407710     -4.813170     -0.157185
  H      -1.667740     -5.837811      0.763019
  H      -2.869683     -6.800025     -0.146521
  C      -3.176733     -2.427510      0.970464
  C      -3.759567     -1.927994     -0.220038
  C      -3.783599     -0.574182     -0.505862
  C      -3.204660      0.317419      0.401346
  F      -3.266732      1.646391      0.136833
  C      -2.582279     -0.112408      1.552255
  C      -2.538694     -1.488793      1.851158
  C      -1.828229     -1.994789      3.007717
  O      -2.135840     -3.104291      3.543521
  C      -0.656935     -1.311122      3.590877
  F      -0.351938     -1.847530      4.803834
  S       0.315253     -0.157777      2.966376
  C      -6.705275     -5.120618      3.896257
  C      -7.453345     -6.015233      4.695031
  C      -8.546630     -5.593803      5.436347
  C      -8.921450     -4.252072      5.367430
  F      -9.969798     -3.828100      6.113639
  C      -8.257873     -3.348538      4.564282
  C      -7.149848     -3.761977      3.800765
  C      -6.492502     -2.845467      2.877070
  O      -5.292912     -3.038431      2.458385
  C      -7.171508     -1.698772      2.278840
  F      -6.266992     -0.835065      1.726112
  S      -8.769984     -1.401034      2.074402
  C      -2.504937     -5.463195      5.753496
  C      -1.377704     -6.050861      6.401929
  C      -1.255695     -6.127171      7.774546
  C      -2.271120     -5.581938      8.564793
  F      -2.162727     -5.665885      9.917249
  C      -3.337703     -4.921651      8.013850
  C      -3.477885     -4.810142      6.606949
  C      -4.481076     -3.945061      6.060555
  O      -4.414260     -3.580710      4.794483
  C      -5.552560     -3.304333      6.788738
  F      -5.928967     -2.132984      6.181956
  S      -6.397603     -3.799037      8.103641
  H      -4.262226     -2.613215     -0.900184
  H      -4.277171     -0.194018     -1.400709
  H      -2.137967      0.614893      2.227110
  H      -7.126891     -7.048800      4.792099
  H      -9.086233     -6.280272      6.088729
  H      -8.583894     -2.312051      4.544001
  H      -0.548529     -6.437742      5.817815
  H      -0.380083     -6.581589      8.238230
  H      -4.075227     -4.456498      8.663636
  N      -4.961915     -7.791313      6.562723
  N      -5.334079     -7.827548      7.600010
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.859059662620
  N      -3.193790     -3.766003      1.253739
  C      -3.369389     -4.679798      0.133021
  C      -2.747397     -5.979493      0.574702
  N      -3.346712     -6.352454      1.879910
  C      -4.629164     -7.076993      1.685215
  C      -5.440232     -6.966951      2.956369
  N      -5.533527     -5.543954      3.268081
  Mo     -3.858831     -4.419762      3.149115
  N      -2.655155     -5.519624      4.385598
  C      -1.646083     -6.253067      3.611311
  C      -2.395228     -7.168739      2.673568
  H      -0.995310     -6.876108      4.231871
  H      -1.002770     -5.541852      3.066998
  H      -2.956288     -7.898915      3.270251
  H      -1.722833     -7.720719      1.998711
  H      -6.436220     -7.404242      2.790127
  H      -4.961972     -7.522916      3.783034
  H      -5.176900     -6.589420      0.867201
  H      -4.430905     -8.124422      1.403511
  H      -2.848998     -4.300915     -0.760615
  H      -4.432982     -4.814497     -0.143015
  H      -1.670691     -5.824232      0.725340
  H      -2.887015     -6.795016     -0.153827
  C      -3.183198     -2.420213      0.959968
  C      -3.781496     -1.917780     -0.221592
  C      -3.809323     -0.563140     -0.503667
  C      -3.219321      0.326169      0.399212
  F      -3.286536      1.655873      0.139620
  C      -2.581731     -0.106513      1.540635
  C      -2.533280     -1.483878      1.834990
  C      -1.802403     -1.993756      2.975646
  O      -2.107850     -3.100204      3.519181
  C      -0.609939     -1.319922      3.527569
  F      -0.271085     -1.868746      4.726332
  S       0.347980     -0.167234      2.881850
  C      -6.683370     -5.114724      3.916233
  C      -7.417812     -6.004734      4.731453
  C      -8.508153     -5.581580      5.476259
  C      -8.894493     -4.243783      5.393505
  F      -9.939854     -3.819859      6.143106
  C      -8.244626     -3.345240      4.573017
  C      -7.140222     -3.761149      3.805998
  C      -6.494990     -2.850117      2.867656
  O      -5.295174     -3.039303      2.446142
  C      -7.185394     -1.716688      2.256460
  F      -6.287971     -0.859455      1.683149
  S      -8.786664     -1.428592      2.062014
  C      -2.531076     -5.478547      5.758073
  C      -1.438234     -6.108618      6.426553
  C      -1.353605     -6.213676      7.799487
  C      -2.372938     -5.653234      8.574292
  F      -2.301299     -5.762893      9.927435
  C      -3.407937     -4.957683      8.008263
  C      -3.512094     -4.819762      6.600012
  C      -4.486152     -3.923697      6.047880
  O      -4.398464     -3.551508      4.786013
  C      -5.557504     -3.267847      6.764608
  F      -5.894367     -2.078640      6.168285
  S      -6.438247     -3.762390      8.055034
  H      -4.293321     -2.602205     -0.895592
  H      -4.314787     -0.179875     -1.390474
  H      -2.130953      0.619390      2.212512
  H      -7.083704     -7.034823      4.837969
  H      -9.037068     -6.263203      6.142333
  H      -8.579130     -2.311844      4.540354
  H      -0.606107     -6.513258      5.859274
  H      -0.504741     -6.703959      8.276166
  H      -4.150912     -4.487712      8.647991
  N      -4.915985     -7.809662      6.582709
  N      -5.278367     -7.855803      7.622843
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.859171990879
  N      -3.195173     -3.760073      1.248643
  C      -3.375520     -4.676394      0.131152
  C      -2.746566     -5.973925      0.571350
  N      -3.334416     -6.345042      1.881474
  C      -4.615250     -7.074692      1.697333
  C      -5.421787     -6.962712      2.971086
  N      -5.521788     -5.538651      3.276064
  Mo     -3.854380     -4.407810      3.149393
  N      -2.653189     -5.506921      4.388341
  C      -1.635507     -6.225729      3.610622
  C      -2.374674     -7.151623      2.674896
  H      -0.968040     -6.836223      4.225790
  H      -1.008186     -5.502769      3.063597
  H      -2.928075     -7.887920      3.271216
  H      -1.695815     -7.695836      2.000235
  H      -6.416191     -7.405762      2.810653
  H      -4.938244     -7.512807      3.798863
  H      -5.168155     -6.591348      0.880294
  H      -4.415863     -8.122823      1.418989
  H      -2.863235     -4.297539     -0.767103
  H      -4.440723     -4.815655     -0.136599
  H      -1.668898     -5.815736      0.712020
  H      -2.890192     -6.790966     -0.154736
  C      -3.186990     -2.415145      0.952624
  C      -3.788219     -1.913820     -0.228096
  C      -3.816619     -0.559823     -0.511730
  C      -3.224780      0.330739      0.388948
  F      -3.293930      1.660096      0.128442
  C      -2.583012     -0.100543      1.528509
  C      -2.533370     -1.477895      1.824189
  C      -1.795004     -1.987585      2.960227
  O      -2.100929     -3.091234      3.510160
  C      -0.594358     -1.316579      3.497127
  F      -0.238423     -1.871259      4.688748
  S       0.353710     -0.162206      2.841023
  C      -6.672483     -5.113006      3.926127
  C      -7.399395     -6.003027      4.746979
  C      -8.490009     -5.581662      5.492961
  C      -8.883405     -4.246600      5.405873
  F      -9.927996     -3.824906      6.157544
  C      -8.240566     -3.347909      4.579316
  C      -7.136837     -3.762254      3.810591
  C      -6.498964     -2.852579      2.865755
  O      -5.298200     -3.037534      2.443866
  C      -7.197252     -1.727257      2.248053
  F      -6.305544     -0.871579      1.664658
  S      -8.800158     -1.442584      2.063985
  C      -2.547697     -5.488091      5.762096
  C      -1.482146     -6.156219      6.437412
  C      -1.412875     -6.273794      7.809939
  C      -2.421951     -5.688414      8.579983
  F      -2.364485     -5.807022      9.932995
  C      -3.434175     -4.964628      8.008685
  C      -3.525017     -4.817877      6.600157
  C      -4.483864     -3.905334      6.046963
  O      -4.395280     -3.535208      4.785966
  C      -5.547000     -3.232408      6.762548
  F      -5.866352     -2.041359      6.161218
  S      -6.437654     -3.710752      8.051342
  H      -4.301050     -2.599931     -0.899710
  H      -4.323213     -0.177134     -1.398145
  H      -2.131105      0.626306      2.198720
  H      -7.061216     -7.031539      4.855614
  H      -9.013689     -6.262643      6.163852
  H      -8.580264     -2.316516      4.542332
  H      -0.658950     -6.586787      5.876110
  H      -0.584042     -6.794040      8.290095
  H      -4.172373     -4.482727      8.645045
  N      -4.868187     -7.837781      6.590102
  N      -5.247104     -7.887104      7.624201
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.859480927598
  N      -3.196178     -3.752302      1.241000
  C      -3.375533     -4.674959      0.129201
  C      -2.734088     -5.966581      0.572554
  N      -3.311301     -6.332921      1.887359
  C      -4.588398     -7.070069      1.713112
  C      -5.395878     -6.955357      2.986658
  N      -5.500792     -5.530357      3.284977
  Mo     -3.844737     -4.387897      3.152803
  N      -2.648768     -5.484535      4.398967
  C      -1.619699     -6.183408      3.616843
  C      -2.343397     -7.125723      2.685658
  H      -0.925137     -6.770129      4.225024
  H      -1.016976     -5.445019      3.063404
  H      -2.889109     -7.868840      3.280633
  H      -1.653230     -7.660308      2.014621
  H      -6.390239     -7.398791      2.826588
  H      -4.915730     -7.504409      3.817337
  H      -5.145186     -6.593394      0.895005
  H      -4.385249     -8.118874      1.439802
  H      -2.873951     -4.295942     -0.774943
  H      -4.441730     -4.827015     -0.128385
  H      -1.656722     -5.799877      0.706093
  H      -2.877341     -6.787844     -0.148753
  C      -3.197248     -2.408923      0.939046
  C      -3.805666     -1.913374     -0.240594
  C      -3.839863     -0.561259     -0.528790
  C      -3.247234      0.335170      0.365144
  F      -3.324134      1.663018      0.100958
  C      -2.594801     -0.089828      1.501324
  C      -2.539847     -1.466242      1.801958
  C      -1.788008     -1.972573      2.933843
  O      -2.093167     -3.070772      3.495726
  C      -0.577502     -1.301714      3.446444
  F      -0.198100     -1.856619      4.631474
  S       0.354863     -0.150065      2.765919
  C      -6.653199     -5.108432      3.938804
  C      -7.370570     -5.999939      4.764937
  C      -8.462462     -5.582851      5.512819
  C      -8.864817     -4.251907      5.423390
  F      -9.908372     -3.833684      6.178498
  C      -8.229858     -3.350654      4.592555
  C      -7.125602     -3.759937      3.821673
  C      -6.499030     -2.851011      2.870001
  O      -5.297876     -3.029053      2.446779
  C      -7.208182     -1.733163      2.249368
  F      -6.325147     -0.878442      1.653036
  S      -8.812169     -1.446218      2.088319
  C      -2.578398     -5.507497      5.773553
  C      -1.571135     -6.252834      6.456280
  C      -1.523035     -6.385194      7.828111
  C      -2.498987     -5.739392      8.593402
  F      -2.457664     -5.863598      9.946169
  C      -3.465715     -4.961097      8.015042
  C      -3.540987     -4.808095      6.606212
  C      -4.475294     -3.871557      6.050045
  O      -4.390045     -3.511120      4.788943
  C      -5.522550     -3.169155      6.765359
  F      -5.825177     -1.987103      6.138894
  S      -6.420141     -3.604745      8.062269
  H      -4.317391     -2.605231     -0.907597
  H      -4.348881     -0.183023     -1.415815
  H      -2.140805      0.640943      2.166362
  H      -7.027125     -7.026688      4.873629
  H      -8.979960     -6.264315      6.188132
  H      -8.575650     -2.321581      4.553204
  H      -0.778173     -6.744387      5.901606
  H      -0.736341     -6.965151      8.310710
  H      -4.186369     -4.447752      8.647232
  N      -4.781921     -7.901793      6.561814
  N      -5.163187     -7.952723      7.595235
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.859842939155
  N      -3.198232     -3.745014      1.232963
  C      -3.375305     -4.674717      0.127133
  C      -2.720848     -5.958984      0.574621
  N      -3.289034     -6.321292      1.893672
  C      -4.560862     -7.068177      1.729114
  C      -5.369076     -6.949424      3.002518
  N      -5.479855     -5.523510      3.292874
  Mo     -3.834500     -4.369387      3.155232
  N      -2.646976     -5.463627      4.409280
  C      -1.604673     -6.137853      3.623600
  C      -2.310981     -7.098760      2.696964
  H      -0.881513     -6.695296      4.225731
  H      -1.030527     -5.382730      3.062788
  H      -2.847227     -7.848370      3.292512
  H      -1.610020     -7.623860      2.029549
  H      -6.362935     -7.394586      2.843382
  H      -4.891217     -7.495651      3.836381
  H      -5.122431     -6.601681      0.908512
  H      -4.351549     -8.117619      1.462881
  H      -2.882127     -4.296449     -0.781957
  H      -4.441689     -4.838555     -0.122691
  H      -1.644456     -5.782179      0.703517
  H      -2.860738     -6.785092     -0.141718
  C      -3.206053     -2.403727      0.924158
  C      -3.820554     -1.915788     -0.255611
  C      -3.860260     -0.565739     -0.549658
  C      -3.267403      0.337339      0.337134
  F      -3.351043      1.663416      0.067417
  C      -2.606475     -0.080011      1.471475
  C      -2.545959     -1.454876      1.777955
  C      -1.782690     -1.956408      2.907071
  O      -2.084621     -3.050542      3.479272
  C      -0.566434     -1.283332      3.400452
  F      -0.169806     -1.833699      4.582331
  S       0.352487     -0.131699      2.702218
  C      -6.632577     -5.104926      3.951604
  C      -7.341004     -5.998623      4.782651
  C      -8.431383     -5.585698      5.535775
  C      -8.839149     -4.257085      5.448454
  F      -9.879639     -3.841361      6.209623
  C      -8.212349     -3.353302      4.613925
  C      -7.110782     -3.757863      3.836343
  C      -6.496264     -2.849046      2.877627
  O      -5.295926     -3.019560      2.449871
  C      -7.217832     -1.738777      2.257767
  F      -6.346110     -0.880278      1.650337
  S      -8.824013     -1.457062      2.114047
  C      -2.613234     -5.527349      5.783095
  C      -1.668259     -6.346665      6.468673
  C      -1.642841     -6.494774      7.839654
  C      -2.581404     -5.792113      8.601961
  F      -2.556178     -5.923749      9.954000
  C      -3.500189     -4.960080      8.019407
  C      -3.558857     -4.798452      6.611097
  C      -4.465054     -3.836077      6.051854
  O      -4.380410     -3.486924      4.789381
  C      -5.494272     -3.101859      6.765751
  F      -5.777122     -1.927729      6.115982
  S      -6.398151     -3.491647      8.071567
  H      -4.331721     -2.613423     -0.917309
  H      -4.372637     -0.193040     -1.437177
  H      -2.150060      0.655118      2.130301
  H      -6.992854     -7.023964      4.890254
  H      -8.942604     -6.268544      6.214540
  H      -8.561492     -2.325342      4.576971
  H      -0.912323     -6.897116      5.917569
  H      -0.903124     -7.133139      8.322774
  H      -4.200473     -4.415583      8.648709
  N      -4.703267     -7.970022      6.527351
  N      -5.083157     -8.022180      7.561472
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.860162870369
  N      -3.200351     -3.743080      1.226553
  C      -3.357690     -4.681685      0.125389
  C      -2.694889     -5.955752      0.586436
  N      -3.275667     -6.316758      1.901002
  C      -4.540100     -7.071269      1.727226
  C      -5.361375     -6.950458      2.993553
  N      -5.467107     -5.525768      3.284742
  Mo     -3.826899     -4.360361      3.157224
  N      -2.653656     -5.452325      4.422074
  C      -1.604397     -6.116762      3.643021
  C      -2.299083     -7.088835      2.717236
  H      -0.865357     -6.644941      4.253811
  H      -1.044697     -5.356362      3.074200
  H      -2.838706     -7.835415      3.313871
  H      -1.591527     -7.616437      2.058607
  H      -6.358057     -7.384883      2.821136
  H      -4.901577     -7.506528      3.830408
  H      -5.098271     -6.615311      0.898550
  H      -4.320317     -8.119940      1.466378
  H      -2.857279     -4.305353     -0.780914
  H      -4.419922     -4.856960     -0.133814
  H      -1.623061     -5.765539      0.733456
  H      -2.816017     -6.787426     -0.126649
  C      -3.213116     -2.405188      0.906776
  C      -3.826657     -1.932893     -0.279760
  C      -3.874929     -0.586138     -0.584530
  C      -3.291096      0.329286      0.294541
  F      -3.382697      1.652021      0.012650
  C      -2.629358     -0.073205      1.434268
  C      -2.561133     -1.444236      1.751957
  C      -1.797806     -1.933620      2.891910
  O      -2.090211     -3.028553      3.467798
  C      -0.596478     -1.243098      3.392358
  F      -0.210179     -1.768466      4.588262
  S       0.318315     -0.086329      2.693400
  C      -6.617600     -5.105533      3.950438
  C      -7.325931     -6.006942      4.775752
  C      -8.410017     -5.600469      5.541217
  C      -8.808779     -4.268380      5.475842
  F      -9.842040     -3.853200      6.249197
  C      -8.182351     -3.357152      4.650895
  C      -7.088003     -3.753524      3.857693
  C      -6.480972     -2.837758      2.902597
  O      -5.284910     -3.000823      2.464217
  C      -7.211127     -1.723191      2.304685
  F      -6.352470     -0.847854      1.699348
  S      -8.820023     -1.447601      2.174346
  C      -2.645930     -5.541857      5.794990
  C      -1.754771     -6.424125      6.470474
  C      -1.731109     -6.572344      7.842873
  C      -2.618456     -5.810816      8.609148
  F      -2.586130     -5.935592      9.960843
  C      -3.500830     -4.935308      8.029856
  C      -3.562395     -4.777656      6.622843
  C      -4.446576     -3.799928      6.058542
  O      -4.368870     -3.477547      4.788621
  C      -5.450633     -3.028902      6.772041
  F      -5.733572     -1.879115      6.079857
  S      -6.337024     -3.345427      8.109815
  H      -4.330724     -2.639171     -0.938015
  H      -4.387348     -0.225423     -1.477124
  H      -2.174334      0.669798      2.085361
  H      -6.979347     -7.034268      4.871165
  H      -8.920479     -6.290731      6.213047
  H      -8.523628     -2.325740      4.636222
  H      -1.054680     -7.037422      5.910949
  H      -1.033812     -7.260319      8.320863
  H      -4.169306     -4.354031      8.661632
  N      -4.674929     -8.066906      6.435606
  N      -5.061837     -8.112284      7.468010
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.860289645159
  N      -3.201385     -3.737550      1.218555
  C      -3.365432     -4.682633      0.123916
  C      -2.687033     -5.949671      0.585002
  N      -3.248778     -6.306553      1.908740
  C      -4.509593     -7.071040      1.753308
  C      -5.324690     -6.942593      3.022623
  N      -5.444259     -5.515519      3.300068
  Mo     -3.813741     -4.342311      3.157555
  N      -2.648742     -5.431424      4.426548
  C      -1.581980     -6.064790      3.643638
  C      -2.255060     -7.058900      2.723358
  H      -0.815308     -6.560462      4.246396
  H      -1.056199     -5.286249      3.067504
  H      -2.777519     -7.815698      3.322284
  H      -1.537752     -7.571678      2.063879
  H      -6.317136     -7.390690      2.861247
  H      -4.852801     -7.483083      3.862990
  H      -5.075499     -6.626047      0.923916
  H      -4.286201     -8.121234      1.502057
  H      -2.878639     -4.307365     -0.790052
  H      -4.429090     -4.867155     -0.122290
  H      -1.614694     -5.750376      0.715229
  H      -2.810789     -6.786382     -0.121835
  C      -3.220692     -2.400322      0.895846
  C      -3.848154     -1.930495     -0.284426
  C      -3.904233     -0.583610     -0.588770
  C      -3.314301      0.333879      0.284570
  F      -3.413907      1.656308      0.003609
  C      -2.639498     -0.066157      1.417423
  C      -2.563564     -1.436907      1.734481
  C      -1.783776     -1.924158      2.862173
  O      -2.071043     -3.016574      3.445794
  C      -0.570497     -1.236841      3.337658
  F      -0.156289     -1.769505      4.521171
  S       0.329679     -0.079077      2.622128
  C      -6.593893     -5.099174      3.969249
  C      -7.291175     -5.997411      4.806501
  C      -8.374134     -5.591056      5.573803
  C      -8.783176     -4.262430      5.497724
  F      -9.815110     -3.848100      6.272772
  C      -8.167026     -3.354483      4.661084
  C      -7.074536     -3.751593      3.866086
  C      -6.478063     -2.839092      2.900194
  O      -5.281486     -2.997267      2.459280
  C      -7.218280     -1.736117      2.293792
  F      -6.366949     -0.866810      1.669549
  S      -8.829418     -1.468029      2.174537
  C      -2.678056     -5.558114      5.795694
  C      -1.843320     -6.494103      6.471022
  C      -1.852622     -6.668065      7.840274
  C      -2.717823     -5.879142      8.604267
  F      -2.714654     -6.025978      9.954176
  C      -3.555410     -4.961285      8.024409
  C      -3.587708     -4.779815      6.618992
  C      -4.439059     -3.771334      6.054508
  O      -4.352079     -3.450261      4.785081
  C      -5.425574     -2.974541      6.764956
  F      -5.690985     -1.825680      6.062813
  S      -6.310255     -3.260933      8.110320
  H      -4.357369     -2.639024     -0.936142
  H      -4.427794     -0.224077     -1.475312
  H      -2.181391      0.678614      2.064282
  H      -6.937877     -7.021596      4.909186
  H      -8.876292     -6.278420      6.254780
  H      -8.515959     -2.325816      4.637038
  H      -1.170296     -7.138095      5.913175
  H      -1.201056     -7.400084      8.317405
  H      -4.214808     -4.367948      8.654283
  N      -4.620194     -8.118339      6.444955
  N      -5.009869     -8.167655      7.475948
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.860387070293
  N      -3.204736     -3.745414      1.215073
  C      -3.368423     -4.694093      0.121693
  C      -2.683128     -5.955184      0.586658
  N      -3.244001     -6.317103      1.912306
  C      -4.507304     -7.080862      1.756696
  C      -5.320754     -6.944583      3.023561
  N      -5.449870     -5.516610      3.300534
  Mo     -3.812933     -4.350271      3.147232
  N      -2.646724     -5.432022      4.408142
  C      -1.573495     -6.065289      3.631192
  C      -2.243348     -7.067139      2.715660
  H      -0.811398     -6.553403      4.241268
  H      -1.050596     -5.289494      3.047875
  H      -2.757628     -7.822402      3.322865
  H      -1.535443     -7.580735      2.048096
  H      -6.305320     -7.412025      2.870344
  H      -4.827268     -7.464303      3.863864
  H      -5.069794     -6.639203      0.922847
  H      -4.285150     -8.132805      1.513336
  H      -2.877194     -4.320756     -0.790229
  H      -4.429549     -4.874759     -0.133746
  H      -1.611590     -5.749340      0.710536
  H      -2.799743     -6.794935     -0.118435
  C      -3.220734     -2.405795      0.896804
  C      -3.861791     -1.930426     -0.273635
  C      -3.927564     -0.577300     -0.565548
  C      -3.331049      0.333027      0.313103
  F      -3.435092      1.658787      0.043529
  C      -2.653220     -0.074788      1.440483
  C      -2.568302     -1.446840      1.744449
  C      -1.788428     -1.931696      2.858411
  O      -2.065970     -3.032683      3.430443
  C      -0.579377     -1.243976      3.348213
  F      -0.167301     -1.789094      4.525169
  S       0.333560     -0.078255      2.657465
  C      -6.589403     -5.096884      3.973424
  C      -7.288668     -5.984981      4.821297
  C      -8.364669     -5.568705      5.590432
  C      -8.770965     -4.235918      5.501076
  F      -9.800329     -3.815076      6.274287
  C      -8.154729     -3.340212      4.652828
  C      -7.069138     -3.751231      3.857668
  C      -6.467257     -2.836546      2.888996
  O      -5.270142     -2.999802      2.444209
  C      -7.199908     -1.735410      2.276837
  F      -6.338405     -0.885727      1.635152
  S      -8.814650     -1.481724      2.135236
  C      -2.668484     -5.547540      5.784162
  C      -1.793148     -6.447974      6.461722
  C      -1.816857     -6.637419      7.828237
  C      -2.730060     -5.901300      8.583823
  F      -2.751165     -6.070743      9.932067
  C      -3.590462     -5.004131      8.007273
  C      -3.597549     -4.792278      6.604715
  C      -4.438040     -3.771131      6.042771
  O      -4.336525     -3.454674      4.767926
  C      -5.418677     -2.975082      6.747932
  F      -5.719670     -1.826591      6.050291
  S      -6.243228     -3.259358      8.136781
  H      -4.380349     -2.631537     -0.924107
  H      -4.469529     -0.212240     -1.438281
  H      -2.198481      0.666124      2.092550
  H      -6.938003     -7.008436      4.933558
  H      -8.865801     -6.250669      6.277146
  H      -8.503525     -2.311189      4.617544
  H      -1.080547     -7.045513      5.903218
  H      -1.145763     -7.348314      8.310536
  H      -4.278275     -4.443761      8.635370
  N      -4.733358     -8.116987      6.484287
  N      -5.135872     -8.141383      7.509755
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.860990248951
  N      -3.208807     -3.738392      1.213329
  C      -3.362493     -4.691825      0.123265
  C      -2.670920     -5.947786      0.594259
  N      -3.233323     -6.307017      1.919878
  C      -4.491003     -7.079023      1.765400
  C      -5.309457     -6.942003      3.030361
  N      -5.441578     -5.514195      3.299345
  Mo     -3.809837     -4.338060      3.151106
  N      -2.648392     -5.415818      4.417991
  C      -1.570664     -6.045789      3.648317
  C      -2.232596     -7.052283      2.732498
  H      -0.803234     -6.520536      4.266952
  H      -1.053627     -5.268656      3.062368
  H      -2.749343     -7.807743      3.337969
  H      -1.517633     -7.565379      2.071573
  H      -6.295068     -7.406467      2.873838
  H      -4.824327     -7.463376      3.874811
  H      -5.054994     -6.646512      0.927918
  H      -4.261104     -8.130489      1.526880
  H      -2.872667     -4.317497     -0.789448
  H      -4.422479     -4.882364     -0.131113
  H      -1.601699     -5.733995      0.725043
  H      -2.779859     -6.791034     -0.107601
  C      -3.224474     -2.401680      0.885481
  C      -3.854066     -1.938733     -0.295527
  C      -3.915320     -0.590438     -0.602935
  C      -3.327626      0.329780      0.270020
  F      -3.430671      1.652031     -0.013898
  C      -2.655191     -0.065613      1.405481
  C      -2.571678     -1.435006      1.723754
  C      -1.793526     -1.912659      2.849169
  O      -2.069866     -3.010421      3.428548
  C      -0.586928     -1.219775      3.334848
  F      -0.182191     -1.746464      4.522946
  S       0.322899     -0.058604      2.632502
  C      -6.582615     -5.097886      3.975477
  C      -7.276273     -5.993358      4.820749
  C      -8.347218     -5.583737      5.601150
  C      -8.751211     -4.250740      5.529134
  F      -9.772257     -3.833382      6.316281
  C      -8.141029     -3.347451      4.684700
  C      -7.061818     -3.750468      3.875396
  C      -6.470098     -2.832234      2.907737
  O      -5.275373     -2.987933      2.456233
  C      -7.213228     -1.729954      2.308018
  F      -6.363656     -0.862355      1.675891
  S      -8.828624     -1.477197      2.183062
  C      -2.691209     -5.554997      5.787900
  C      -1.846714     -6.491480      6.450367
  C      -1.864285     -6.685187      7.816837
  C      -2.747225     -5.920963      8.581867
  F      -2.759832     -6.092300      9.929547
  C      -3.591312     -5.001153      8.013272
  C      -3.606824     -4.787156      6.611808
  C      -4.436732     -3.755949      6.048277
  O      -4.332699     -3.446044      4.772718
  C      -5.407093     -2.937702      6.745756
  F      -5.676177     -1.794801      6.029678
  S      -6.262351     -3.180383      8.123337
  H      -4.364590     -2.647910     -0.944767
  H      -4.446624     -0.235301     -1.486407
  H      -2.202339      0.682000      2.051610
  H      -6.924236     -7.018033      4.921578
  H      -8.843422     -6.271139      6.286201
  H      -8.486169     -2.317084      4.665955
  H      -1.165456     -7.115872      5.879406
  H      -1.213383     -7.420514      8.289995
  H      -4.261123     -4.425925      8.648137
  N      -4.743980     -8.186410      6.446749
  N      -5.181368     -8.231290      7.457995
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.861170846841
  N      -3.209665     -3.733512      1.210412
  C      -3.352722     -4.694710      0.126301
  C      -2.653969     -5.944169      0.604972
  N      -3.215629     -6.300360      1.930666
  C      -4.472158     -7.074217      1.779554
  C      -5.294804     -6.932682      3.042296
  N      -5.429439     -5.504201      3.305607
  Mo     -3.802297     -4.323093      3.155237
  N      -2.641022     -5.396995      4.421909
  C      -1.558843     -6.026272      3.658989
  C      -2.214692     -7.040623      2.748451
  H      -0.785385     -6.484308      4.284343
  H      -1.050144     -5.249237      3.066250
  H      -2.731926     -7.794238      3.356040
  H      -1.496870     -7.554789      2.091303
  H      -6.280150     -7.397163      2.884111
  H      -4.814463     -7.452499      3.890592
  H      -5.034712     -6.647454      0.938309
  H      -4.241157     -8.127014      1.547748
  H      -2.864114     -4.321710     -0.787774
  H      -4.410902     -4.895506     -0.128613
  H      -1.586381     -5.722830      0.736856
  H      -2.756518     -6.791074     -0.093448
  C      -3.231470     -2.399288      0.873728
  C      -3.862650     -1.946054     -0.309908
  C      -3.928906     -0.600517     -0.626128
  C      -3.344447      0.327692      0.239904
  F      -3.451973      1.647356     -0.053299
  C      -2.669282     -0.057610      1.377412
  C      -2.581861     -1.424844      1.705668
  C      -1.798933     -1.893711      2.833590
  O      -2.069127     -2.990872      3.418354
  C      -0.595408     -1.192088      3.313021
  F      -0.182835     -1.713566      4.501130
  S       0.301557     -0.026492      2.602811
  C      -6.572306     -5.089331      3.982365
  C      -7.263470     -5.985405      4.828344
  C      -8.334601     -5.577275      5.610045
  C      -8.740623     -4.245731      5.539176
  F      -9.760258     -3.829555      6.328822
  C      -8.133055     -3.341307      4.693574
  C      -7.054160     -3.742778      3.882797
  C      -6.466140     -2.824105      2.914791
  O      -5.270524     -2.976672      2.464878
  C      -7.212274     -1.724590      2.312594
  F      -6.366326     -0.857239      1.676636
  S      -8.827131     -1.468634      2.197498
  C      -2.707516     -5.563618      5.787039
  C      -1.899328     -6.538918      6.436692
  C      -1.928152     -6.752172      7.800420
  C      -2.790820     -5.970914      8.572207
  F      -2.813800     -6.159430      9.917489
  C      -3.610621     -5.023668      8.011915
  C      -3.614605     -4.791112      6.613890
  C      -4.426904     -3.743151      6.056347
  O      -4.324003     -3.434660      4.780611
  C      -5.381110     -2.911557      6.758878
  F      -5.655859     -1.779312      6.029916
  S      -6.222506     -3.130700      8.148779
  H      -4.369102     -2.662011     -0.955311
  H      -4.459841     -0.253274     -1.513003
  H      -2.217542      0.696046      2.017811
  H      -6.910866     -7.010114      4.927373
  H      -8.829152     -6.265454      6.295590
  H      -8.479292     -2.311466      4.675623
  H      -1.243336     -7.181390      5.855454
  H      -1.305203     -7.516335      8.265318
  H      -4.272382     -4.442811      8.651155
  N      -4.735918     -8.239994      6.447550
  N      -5.130268     -8.258822      7.477314
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.861329185596
  N      -3.211504     -3.727066      1.207956
  C      -3.354799     -4.696151      0.130969
  C      -2.644954     -5.939077      0.611923
  N      -3.193567     -6.292576      1.942831
  C      -4.447459     -7.073588      1.806068
  C      -5.266212     -6.925059      3.070793
  N      -5.413862     -5.495299      3.319576
  Mo     -3.792677     -4.306593      3.157232
  N      -2.631316     -5.375193      4.420512
  C      -1.537620     -5.991996      3.664046
  C      -2.181605     -7.020212      2.759154
  H      -0.755466     -6.428498      4.294570
  H      -1.046026     -5.209799      3.064301
  H      -2.688783     -7.778371      3.369830
  H      -1.459818     -7.527531      2.101094
  H      -6.247258     -7.401621      2.922159
  H      -4.776842     -7.430849      3.922656
  H      -5.015183     -6.658258      0.962593
  H      -4.213645     -8.128105      1.584929
  H      -2.874895     -4.325440     -0.788624
  H      -4.413556     -4.904960     -0.115565
  H      -1.577823     -5.709788      0.734354
  H      -2.746316     -6.789733     -0.082191
  C      -3.235341     -2.395465      0.862455
  C      -3.867309     -1.950597     -0.323703
  C      -3.936936     -0.607478     -0.648224
  C      -3.355153      0.327238      0.212704
  F      -3.466777      1.644887     -0.087830
  C      -2.678490     -0.049517      1.352018
  C      -2.586661     -1.415095      1.688665
  C      -1.797945     -1.875791      2.815764
  O      -2.062577     -2.972201      3.406750
  C      -0.596281     -1.167264      3.287856
  F      -0.170899     -1.691144      4.471089
  S       0.285457      0.008271      2.575537
  C      -6.556535     -5.083056      3.998074
  C      -7.241063     -5.977257      4.850793
  C      -8.310205     -5.568472      5.635166
  C      -8.721832     -4.239209      5.560159
  F      -9.738328     -3.823627      6.353708
  C      -8.122163     -3.336636      4.706361
  C      -7.045291     -3.739019      3.893115
  C      -6.466369     -2.822715      2.918168
  O      -5.270524     -2.969728      2.466639
  C      -7.222362     -1.733152      2.307241
  F      -6.384275     -0.867889      1.660848
  S      -8.838494     -1.485559      2.201488
  C      -2.724293     -5.572095      5.780413
  C      -1.941280     -6.574864      6.418358
  C      -1.984224     -6.810808      7.778199
  C      -2.840190     -6.026841      8.554810
  F      -2.880834     -6.238944      9.896442
  C      -3.640873     -5.057788      8.003605
  C      -3.627558     -4.799765      6.610192
  C      -4.417081     -3.729009      6.060163
  O      -4.309291     -3.419517      4.784588
  C      -5.348648     -2.876872      6.765170
  F      -5.617366     -1.749511      6.027781
  S      -6.175592     -3.066015      8.168856
  H      -4.371724     -2.672049     -0.964711
  H      -4.467845     -0.267028     -1.537718
  H      -2.229487      0.709334      1.988343
  H      -6.886002     -7.000960      4.951589
  H      -8.798995     -6.255073      6.326466
  H      -8.472659     -2.308466      4.684169
  H      -1.294814     -7.219047      5.828178
  H      -1.381178     -7.595018      8.235804
  H      -4.302795     -4.479880      8.646108
  N      -4.791657     -8.314019      6.453021
  N      -5.260363     -8.335639      7.451142
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.861433039888
  N      -3.210243     -3.720321      1.207968
  C      -3.351495     -4.697027      0.137650
  C      -2.634682     -5.934530      0.621724
  N      -3.176432     -6.286994      1.954073
  C      -4.430475     -7.069594      1.826214
  C      -5.247587     -6.914734      3.091341
  N      -5.405402     -5.483931      3.329532
  Mo     -3.787624     -4.291040      3.158700
  N      -2.619502     -5.354499      4.414475
  C      -1.520203     -5.976782      3.670484
  C      -2.161016     -7.009585      2.768625
  H      -0.744636     -6.407017      4.313923
  H      -1.027341     -5.198246      3.067454
  H      -2.665576     -7.768683      3.380227
  H      -1.439782     -7.515574      2.109030
  H      -6.224618     -7.401477      2.949362
  H      -4.751717     -7.409246      3.946106
  H      -4.999266     -6.661585      0.980022
  H      -4.197530     -8.126337      1.614731
  H      -2.877373     -4.329983     -0.786170
  H      -4.410372     -4.912113     -0.103231
  H      -1.567994     -5.700018      0.739082
  H      -2.733726     -6.786718     -0.071058
  C      -3.234430     -2.392104      0.851839
  C      -3.864385     -1.956773     -0.339059
  C      -3.938082     -0.616318     -0.672929
  C      -3.363726      0.325854      0.185309
  F      -3.481051      1.641443     -0.122937
  C      -2.690606     -0.040994      1.329499
  C      -2.591668     -1.404641      1.675114
  C      -1.804065     -1.855416      2.805796
  O      -2.067083     -2.950580      3.402719
  C      -0.605666     -1.142064      3.278496
  F      -0.178688     -1.668244      4.460951
  S       0.270592      0.040634      2.572072
  C      -6.548506     -5.073534      4.008667
  C      -7.230409     -5.964457      4.865825
  C      -8.296821     -5.551493      5.652083
  C      -8.709587     -4.223016      5.574052
  F      -9.722050     -3.805720      6.371255
  C      -8.115104     -3.323902      4.712116
  C      -7.041168     -3.731124      3.897762
  C      -6.468934     -2.818371      2.915280
  O      -5.271972     -2.961463      2.465920
  C      -7.232764     -1.739848      2.292554
  F      -6.401191     -0.880789      1.632316
  S      -8.850420     -1.503527      2.192112
  C      -2.731702     -5.576699      5.770238
  C      -1.961356     -6.598457      6.393044
  C      -2.018147     -6.863947      7.747018
  C      -2.874617     -6.088505      8.531161
  F      -2.932371     -6.330530      9.867483
  C      -3.661877     -5.100746      7.994233
  C      -3.633492     -4.812315      6.606856
  C      -4.410600     -3.725570      6.067757
  O      -4.305219     -3.411614      4.793458
  C      -5.332228     -2.868411      6.778122
  F      -5.602574     -1.740413      6.044396
  S      -6.140979     -3.048512      8.194748
  H      -4.365224     -2.684193     -0.975997
  H      -4.467294     -0.283723     -1.566351
  H      -2.250314      0.724087      1.964134
  H      -6.876784     -6.988254      4.967667
  H      -8.783318     -6.235329      6.347817
  H      -8.467986     -2.296665      4.683840
  H      -1.313816     -7.230100      5.790686
  H      -1.426264     -7.662139      8.194876
  H      -4.326773     -4.532447      8.642280
  N      -4.865255     -8.354078      6.473891
  N      -5.271721     -8.325070      7.498541
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.861505807103
  N      -3.209753     -3.719512      1.206015
  C      -3.353963     -4.698851      0.137922
  C      -2.630787     -5.933163      0.620891
  N      -3.165107     -6.284067      1.956964
  C      -4.417753     -7.069722      1.836190
  C      -5.231756     -6.911792      3.102839
  N      -5.394769     -5.480355      3.336073
  Mo     -3.778500     -4.285872      3.159898
  N      -2.613361     -5.350063      4.415603
  C      -1.508349     -5.962761      3.672446
  C      -2.143097     -7.000573      2.769787
  H      -0.729964     -6.385496      4.317021
  H      -1.021738     -5.180352      3.069225
  H      -2.641277     -7.763962      3.381245
  H      -1.419498     -7.500870      2.108555
  H      -6.207103     -7.403313      2.965405
  H      -4.731851     -7.400822      3.958097
  H      -4.990454     -6.666039      0.990616
  H      -4.183422     -8.126695      1.627337
  H      -2.885727     -4.332716     -0.789186
  H      -4.413412     -4.917652     -0.096583
  H      -1.564265     -5.695217      0.732879
  H      -2.730676     -6.786885     -0.069912
  C      -3.237583     -2.391475      0.848254
  C      -3.873921     -1.958951     -0.340507
  C      -3.952409     -0.618956     -0.675191
  C      -3.376284      0.325523      0.179362
  F      -3.497758      1.640498     -0.129751
  C      -2.697405     -0.038468      1.321067
  C      -2.594398     -1.401133      1.667778
  C      -1.799869     -1.849187      2.794873
  O      -2.056782     -2.944513      3.393327
  C      -0.600659     -1.132574      3.259852
  F      -0.162837     -1.658625      4.438321
  S       0.266918      0.054005      2.548846
  C      -6.538885     -5.071048      4.013873
  C      -7.221999     -5.963964      4.868539
  C      -8.289023     -5.552753      5.654536
  C      -8.701191     -4.223806      5.579198
  F      -9.713960     -3.807274      6.376679
  C      -8.106346     -3.323281      4.719366
  C      -7.032098     -3.728683      3.904305
  C      -6.462498     -2.816709      2.919964
  O      -5.265969     -2.957961      2.469425
  C      -7.229812     -1.741352      2.297101
  F      -6.402148     -0.883725      1.629352
  S      -8.848528     -1.507635      2.201167
  C      -2.734128     -5.579820      5.769992
  C      -1.974840     -6.610624      6.391163
  C      -2.044953     -6.885704      7.742720
  C      -2.902563     -6.110295      8.525584
  F      -2.973316     -6.362768      9.859234
  C      -3.678048     -5.112273      7.990278
  C      -3.636965     -4.814198      6.605320
  C      -4.403571     -3.719393      6.067275
  O      -4.293552     -3.404548      4.793494
  C      -5.316167     -2.853096      6.779524
  F      -5.582897     -1.726196      6.042776
  S      -6.118005     -3.021022      8.201772
  H      -4.376120     -2.688192     -0.974184
  H      -4.486449     -0.288496     -1.566536
  H      -2.255283      0.728223      1.952508
  H      -6.868108     -6.987628      4.969551
  H      -8.776050     -6.237930      6.348594
  H      -8.459402     -2.295998      4.692503
  H      -1.328114     -7.242833      5.788449
  H      -1.462296     -7.691205      8.189574
  H      -4.343652     -4.543229      8.636904
  N      -4.914810     -8.382658      6.484618
  N      -5.350975     -8.347430      7.496800
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.861562593764
  N      -3.206873     -3.716327      1.203605
  C      -3.358477     -4.697480      0.137666
  C      -2.630623     -5.930177      0.617026
  N      -3.156475     -6.280506      1.956787
  C      -4.407271     -7.069500      1.845259
  C      -5.215175     -6.909578      3.115524
  N      -5.383568     -5.477898      3.343867
  Mo     -3.770184     -4.279341      3.159791
  N      -2.607331     -5.345723      4.414359
  C      -1.498249     -5.952483      3.673295
  C      -2.127864     -6.991459      2.766639
  H      -0.721636     -6.374508      4.320164
  H      -1.011684     -5.167470      3.073549
  H      -2.619012     -7.760965      3.376118
  H      -1.401573     -7.484210      2.102807
  H      -6.188572     -7.406738      2.984697
  H      -4.708947     -7.392865      3.970065
  H      -4.986538     -6.670364      1.001930
  H      -4.171381     -8.126405      1.637795
  H      -2.897360     -4.333218     -0.793701
  H      -4.419578     -4.917378     -0.087589
  H      -1.563851     -5.690780      0.722897
  H      -2.733668     -6.783959     -0.073248
  C      -3.237061     -2.388682      0.843928
  C      -3.877387     -1.959000     -0.344110
  C      -3.958418     -0.619655     -0.680923
  C      -3.381022      0.327119      0.170206
  F      -3.504475      1.641415     -0.140938
  C      -2.698999     -0.034166      1.310961
  C      -2.593576     -1.395593      1.659636
  C      -1.796679     -1.840351      2.786789
  O      -2.051720     -2.934442      3.387851
  C      -0.598437     -1.121310      3.248610
  F      -0.155067     -1.646913      4.425329
  S       0.264139      0.069894      2.538223
  C      -6.528349     -5.069798      4.020426
  C      -7.209481     -5.963161      4.876786
  C      -8.276195     -5.553051      5.663405
  C      -8.689790     -4.224409      5.587780
  F      -9.701550     -3.807507      6.386671
  C      -8.097378     -3.323928      4.726662
  C      -7.023929     -3.728041      3.909877
  C      -6.458456     -2.817829      2.921276
  O      -5.262627     -2.955632      2.469507
  C      -7.232158     -1.748783      2.295700
  F      -6.410309     -0.890734      1.620613
  S      -8.852506     -1.523618      2.201990
  C      -2.736594     -5.582025      5.767385
  C      -1.988348     -6.621681      6.386453
  C      -2.071540     -6.906524      7.735313
  C      -2.929269     -6.131013      8.517661
  F      -3.012204     -6.393898      9.848384
  C      -3.692908     -5.122693      7.984415
  C      -3.640434     -4.815776      6.601891
  C      -4.399025     -3.714433      6.065674
  O      -4.287237     -3.397085      4.793014
  C      -5.305810     -2.842926      6.781449
  F      -5.571631     -1.717056      6.042605
  S      -6.100478     -3.002164      8.208753
  H      -4.380909     -2.689812     -0.974764
  H      -4.495577     -0.291365     -1.571200
  H      -2.255267      0.733864      1.939592
  H      -6.852664     -6.985511      4.980402
  H      -8.761527     -6.238204      6.358693
  H      -8.451241     -2.296869      4.700059
  H      -1.340795     -7.253353      5.783920
  H      -1.497624     -7.719242      8.180447
  H      -4.357844     -4.551813      8.629992
  N      -4.970130     -8.415632      6.509290
  N      -5.425914     -8.363394      7.511992
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.861611653731
  N      -3.205518     -3.712639      1.200908
  C      -3.363205     -4.696445      0.138026
  C      -2.626442     -5.925376      0.614395
  N      -3.142099     -6.274342      1.958645
  C      -4.390552     -7.067904      1.858144
  C      -5.193319     -6.904764      3.131353
  N      -5.369809     -5.472452      3.352519
  Mo     -3.760051     -4.270058      3.161322
  N      -2.599801     -5.338022      4.415273
  C      -1.485174     -5.937954      3.677474
  C      -2.106102     -6.978047      2.765508
  H      -0.711352     -6.359664      4.328048
  H      -0.997398     -5.149965      3.082845
  H      -2.588303     -7.756272      3.371073
  H      -1.374880     -7.459609      2.098998
  H      -6.163659     -7.409549      3.007755
  H      -4.680020     -7.379232      3.986584
  H      -4.976634     -6.674914      1.016587
  H      -4.152361     -8.124851      1.653617
  H      -2.912436     -4.332917     -0.798575
  H      -4.425512     -4.921578     -0.075421
  H      -1.560063     -5.681472      0.712701
  H      -2.731305     -6.780511     -0.073944
  C      -3.240100     -2.385215      0.838951
  C      -3.887865     -1.959226     -0.346523
  C      -3.971382     -0.620755     -0.686803
  C      -3.389144      0.328766      0.157693
  F      -3.514289      1.642026     -0.156895
  C      -2.700768     -0.029077      1.295924
  C      -2.593430     -1.388997      1.648037
  C      -1.792614     -1.829728      2.774386
  O      -2.047148     -2.920277      3.381254
  C      -0.591634     -1.110444      3.228413
  F      -0.143289     -1.632500      4.404825
  S       0.269215      0.077991      2.511016
  C      -6.516325     -5.066989      4.026956
  C      -7.195057     -5.961092      4.884768
  C      -8.262404     -5.553171      5.671333
  C      -8.679021     -4.225383      5.594572
  F      -9.690785     -3.809329      6.394031
  C      -8.089167     -3.324628      4.732309
  C      -7.015630     -3.726695      3.914794
  C      -6.454060     -2.817130      2.922780
  O      -5.258139     -2.951078      2.471165
  C      -7.233272     -1.753803      2.295274
  F      -6.416134     -0.895834      1.613102
  S      -8.854851     -1.534066      2.205042
  C      -2.742803     -5.587123      5.764641
  C      -2.010564     -6.640846      6.378164
  C      -2.109573     -6.940184      7.722726
  C      -2.966189     -6.164536      8.506055
  F      -3.064823     -6.442730      9.832460
  C      -3.714401     -5.142098      7.977650
  C      -3.647390     -4.820808      6.598992
  C      -4.394891     -3.709712      6.065944
  O      -4.281225     -3.388459      4.794957
  C      -5.294923     -2.832090      6.785195
  F      -5.558362     -1.707414      6.042690
  S      -6.081946     -2.978317      8.217837
  H      -4.395035     -2.692018     -0.971901
  H      -4.514399     -0.295135     -1.574511
  H      -2.253032      0.740741      1.919485
  H      -6.833975     -6.981580      4.991266
  H      -8.745886     -6.238529      6.367716
  H      -8.444984     -2.298245      4.704759
  H      -1.363467     -7.271558      5.773938
  H      -1.548597     -7.764304      8.163443
  H      -4.378706     -4.570721      8.623407
  N      -5.061705     -8.446116      6.532175
  N      -5.452131     -8.359160      7.559646
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.861634625686
  N      -3.203561     -3.708311      1.198992
  C      -3.368835     -4.692442      0.137615
  C      -2.630410     -5.921832      0.609601
  N      -3.138789     -6.271066      1.956311
  C      -4.385621     -7.067554      1.864542
  C      -5.180814     -6.904322      3.142666
  N      -5.362544     -5.472293      3.359570
  Mo     -3.756383     -4.264818      3.160647
  N      -2.596417     -5.334450      4.412635
  C      -1.480961     -5.934308      3.676944
  C      -2.098270     -6.971502      2.759743
  H      -0.711103     -6.361347      4.329229
  H      -0.988700     -5.145504      3.087186
  H      -2.574908     -7.755582      3.362282
  H      -1.364415     -7.446055      2.091161
  H      -6.149010     -7.414951      3.027322
  H      -4.658669     -7.372438      3.996137
  H      -4.978735     -6.678021      1.026142
  H      -4.146032     -8.124214      1.660041
  H      -2.923169     -4.330023     -0.801899
  H      -4.432837     -4.916049     -0.068960
  H      -1.563460     -5.678506      0.702339
  H      -2.739518     -6.776532     -0.078614
  C      -3.238235     -2.381096      0.836111
  C      -3.888374     -1.955703     -0.348305
  C      -3.969390     -0.617689     -0.691168
  C      -3.382542      0.332083      0.149713
  F      -3.504574      1.644964     -0.167557
  C      -2.693149     -0.025214      1.287609
  C      -2.588750     -1.384634      1.642376
  C      -1.791261     -1.823694      2.771832
  O      -2.050492     -2.911645      3.382025
  C      -0.591016     -1.105618      3.227904
  F      -0.145910     -1.626760      4.406102
  S       0.273703      0.081931      2.512659
  C      -6.509933     -5.067894      4.032466
  C      -7.185749     -5.960911      4.894017
  C      -8.253797     -5.553819      5.679838
  C      -8.674476     -4.227414      5.598430
  F      -9.687324     -3.811570      6.396668
  C      -8.087676     -3.327996      4.732919
  C      -7.013418     -3.729384      3.916050
  C      -6.455043     -2.821144      2.920821
  O      -5.259001     -2.951894      2.468982
  C      -7.239082     -1.763087      2.290411
  F      -6.425813     -0.902452      1.606753
  S      -8.861615     -1.551154      2.198861
  C      -2.744538     -5.587566      5.760780
  C      -2.015841     -6.644862      6.371743
  C      -2.119344     -6.949468      7.714928
  C      -2.976111     -6.175049      8.498977
  F      -3.079359     -6.458392      9.823882
  C      -3.720349     -5.148528      7.972574
  C      -3.649273     -4.822179      6.595397
  C      -4.394212     -3.707971      6.064829
  O      -4.281814     -3.383802      4.794459
  C      -5.292368     -2.830368      6.786630
  F      -5.559791     -1.707306      6.042725
  S      -6.073327     -2.972011      8.223057
  H      -4.398871     -2.688148     -0.971301
  H      -4.513751     -0.292648     -1.578268
  H      -2.242179      0.744591      1.908825
  H      -6.821182     -6.979799      5.004146
  H      -8.734916     -6.238314      6.378686
  H      -8.446243     -2.302618      4.702552
  H      -1.366458     -7.273226      5.767468
  H      -1.561089     -7.776501      8.153671
  H      -4.384867     -4.577664      8.618732
  N      -5.104626     -8.471233      6.562208
  N      -5.505706     -8.359131      7.583124
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.861650550196
  N      -3.204605     -3.706718      1.198052
  C      -3.371409     -4.690718      0.137141
  C      -2.631695     -5.919920      0.607993
  N      -3.137510     -6.269224      1.955511
  C      -4.383450     -7.067633      1.866499
  C      -5.176610     -6.904608      3.146067
  N      -5.361178     -5.472703      3.360927
  Mo     -3.756749     -4.263324      3.160426
  N      -2.597306     -5.332565      4.412591
  C      -1.481071     -5.931056      3.677139
  C      -2.095057     -6.967826      2.757959
  H      -0.711081     -6.358593      4.329372
  H      -0.988798     -5.140999      3.089010
  H      -2.569107     -7.754835      3.358815
  H      -1.358949     -7.438654      2.089257
  H      -6.143601     -7.418071      3.034045
  H      -4.650413     -7.369033      3.999197
  H      -4.978687     -6.679820      1.028774
  H      -4.142645     -8.124118      1.662503
  H      -2.927394     -4.327706     -0.802966
  H      -4.435669     -4.914679     -0.068045
  H      -1.564743     -5.675894      0.698754
  H      -2.741512     -6.775072     -0.079534
  C      -3.238923     -2.379499      0.835283
  C      -3.890228     -1.953593     -0.348037
  C      -3.968672     -0.615641     -0.691892
  C      -3.378132      0.333401      0.147189
  F      -3.497245      1.646253     -0.171277
  C      -2.688140     -0.024482      1.284589
  C      -2.586539     -1.384058      1.640390
  C      -1.791148     -1.823367      2.770979
  O      -2.054368     -2.909597      3.383042
  C      -0.589494     -1.108001      3.227627
  F      -0.148698     -1.627313      4.408215
  S       0.280759      0.074198      2.510249
  C      -6.509059     -5.069018      4.033428
  C      -7.183847     -5.961493      4.896251
  C      -8.252290     -5.554792      5.681727
  C      -8.674640     -4.228961      5.598452
  F      -9.687930     -3.813630      6.396250
  C      -8.088870     -3.330060      4.731668
  C      -7.014179     -3.731401      3.915315
  C      -6.456701     -2.822791      2.919939
  O      -5.260379     -2.953011      2.467800
  C      -7.241118     -1.765199      2.289466
  F      -6.427826     -0.903081      1.607653
  S      -8.863576     -1.554034      2.196374
  C      -2.747790     -5.588341      5.759644
  C      -2.020677     -6.647670      6.368922
  C      -2.124574     -6.953965      7.711771
  C      -2.980461     -6.179208      8.496484
  F      -3.084661     -6.463802      9.821101
  C      -3.723670     -5.151324      7.971110
  C      -3.651830     -4.822920      6.594440
  C      -4.395018     -3.706805      6.064769
  O      -4.283313     -3.382536      4.794111
  C      -5.291790     -2.828508      6.786520
  F      -5.559819     -1.705754      6.041858
  S      -6.071021     -2.967064      8.224143
  H      -4.403259     -2.685256     -0.969937
  H      -4.513748     -0.290139     -1.578381
  H      -2.234953      0.744847      1.904777
  H      -6.818626     -6.980102      5.006704
  H      -8.732442     -6.239076      6.381421
  H      -8.448765     -2.305202      4.699957
  H      -1.372189     -7.276254      5.763862
  H      -1.567930     -7.782728      8.149288
  H      -4.388412     -4.581423      8.617991
  N      -5.115219     -8.477155      6.573684
  N      -5.491646     -8.352788      7.602570
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.861662791919
  N      -3.206728     -3.705507      1.196820
  C      -3.374005     -4.689049      0.136032
  C      -2.632551     -5.917928      0.605779
  N      -3.136136     -6.267358      1.954011
  C      -4.381108     -7.067895      1.866717
  C      -5.172701     -6.906145      3.147590
  N      -5.360653     -5.474419      3.360915
  Mo     -3.758100     -4.262964      3.160176
  N      -2.599378     -5.331553      4.413359
  C      -1.482419     -5.928913      3.677964
  C      -2.092276     -6.964540      2.755821
  H      -0.712567     -6.357431      4.330125
  H      -0.989546     -5.137428      3.092127
  H      -2.564072     -7.755298      3.353602
  H      -1.352893     -7.430729      2.087531
  H      -6.138230     -7.422780      3.038796
  H      -4.641917     -7.366556      4.000184
  H      -4.978116     -6.681234      1.029723
  H      -4.138713     -8.124004      1.662627
  H      -2.931682     -4.324513     -0.804323
  H      -4.438199     -4.914447     -0.068494
  H      -1.565720     -5.672708      0.694823
  H      -2.742628     -6.773764     -0.080815
  C      -3.241041     -2.378050      0.834761
  C      -3.894136     -1.950658     -0.346663
  C      -3.968910     -0.612603     -0.691095
  C      -3.372657      0.334828      0.145715
  F      -3.487258      1.647824     -0.173785
  C      -2.681542     -0.024573      1.282011
  C      -2.584623     -1.384512      1.638861
  C      -1.791969     -1.824860      2.770663
  O      -2.060952     -2.908791      3.384796
  C      -0.588393     -1.113195      3.228141
  F      -0.154058     -1.629008      4.412552
  S       0.289603      0.059676      2.505513
  C      -6.509230     -5.072071      4.033168
  C      -7.182983     -5.964550      4.896573
  C      -8.252104     -5.558746      5.681648
  C      -8.676289     -4.233542      5.597196
  F      -9.690016     -3.819381      6.394847
  C      -8.091439     -3.334531      4.729774
  C      -7.015798     -3.735272      3.914203
  C      -6.458940     -2.825456      2.920016
  O      -5.262243     -2.955793      2.467317
  C      -7.242091     -1.766195      2.291104
  F      -6.427369     -0.903637      1.611562
  S      -8.863965     -1.551979      2.197649
  C      -2.750695     -5.588716      5.759721
  C      -2.024361     -6.649259      6.367887
  C      -2.126887     -6.955520      7.710942
  C      -2.981441     -6.179529      8.496122
  F      -3.085318     -6.463617      9.820952
  C      -3.724759     -5.151513      7.971136
  C      -3.653554     -4.822710      6.594498
  C      -4.395755     -3.705654      6.065183
  O      -4.285735     -3.382723      4.793706
  C      -5.289806     -2.825912      6.786960
  F      -5.560269     -1.704467      6.040585
  S      -6.065178     -2.960072      8.227031
  H      -4.410694     -2.680937     -0.967359
  H      -4.514745     -0.285876     -1.576655
  H      -2.224775      0.743716      1.900936
  H      -6.816977     -6.982962      5.006695
  H      -8.731089     -6.243244      6.381907
  H      -8.452984     -2.310313      4.697081
  H      -1.377420     -7.278651      5.762007
  H      -1.570882     -7.785031      8.147792
  H      -4.389710     -4.582548      8.618765
  N      -5.131178     -8.476896      6.578694
  N      -5.479339     -8.331441      7.614768
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.861669442625
  N      -3.207061     -3.704855      1.195972
  C      -3.375287     -4.688275      0.135303
  C      -2.633157     -5.917041      0.604220
  N      -3.135384     -6.266659      1.952956
  C      -4.379628     -7.068564      1.866430
  C      -5.170338     -6.907524      3.147956
  N      -5.360177     -5.475971      3.360528
  Mo     -3.758533     -4.263139      3.159349
  N      -2.600456     -5.331454      4.413142
  C      -1.482444     -5.927130      3.677948
  C      -2.090316     -6.962782      2.754365
  H      -0.712379     -6.355015      4.330300
  H      -0.990268     -5.134516      3.092973
  H      -2.560850     -7.755329      3.350783
  H      -1.349531     -7.426780      2.086125
  H      -6.135053     -7.425956      3.040794
  H      -4.637255     -7.366118      4.000090
  H      -4.977530     -6.682659      1.029738
  H      -4.136206     -8.124451      1.662380
  H      -2.933885     -4.323490     -0.805408
  H      -4.439577     -4.913916     -0.068597
  H      -1.566312     -5.671477      0.692341
  H      -2.743563     -6.772989     -0.082150
  C      -3.241177     -2.377463      0.834042
  C      -3.894804     -1.949560     -0.346870
  C      -3.968587     -0.611466     -0.691254
  C      -3.370964      0.335427      0.145282
  F      -3.484463      1.648562     -0.174196
  C      -2.679761     -0.024463      1.281319
  C      -2.583819     -1.384548      1.638115
  C      -1.792526     -1.825377      2.770565
  O      -2.063812     -2.908747      3.384973
  C      -0.588706     -1.115146      3.229161
  F      -0.157472     -1.629451      4.415322
  S       0.292546      0.054431      2.505263
  C      -6.508772     -5.074250      4.033078
  C      -7.182446     -5.967277      4.895939
  C      -8.251307     -5.561757      5.681514
  C      -8.675230     -4.236395      5.598240
  F      -9.688611     -3.822689      6.396587
  C      -8.090731     -3.336879      4.731094
  C      -7.015390     -3.737341      3.914820
  C      -6.459400     -2.827125      2.920825
  O      -5.263047     -2.957656      2.466706
  C      -7.242642     -1.767350      2.292991
  F      -6.428281     -0.904793      1.613133
  S      -8.864515     -1.552470      2.200962
  C      -2.751945     -5.588796      5.759449
  C      -2.026420     -6.650050      6.367249
  C      -2.129132     -6.956502      7.710299
  C      -2.983213     -6.179931      8.495451
  F      -3.087558     -6.464207      9.820203
  C      -3.725755     -5.151178      7.970723
  C      -3.654089     -4.821985      6.594216
  C      -4.395211     -3.704184      6.064731
  O      -4.285699     -3.382691      4.792745
  C      -5.286876     -2.822064      6.786265
  F      -5.557183     -1.701518      6.038679
  S      -6.059437     -2.952330      8.228353
  H      -4.412400     -2.679429     -0.967185
  H      -4.514566     -0.284305     -1.576564
  H      -2.222411      0.743497      1.900205
  H      -6.816666     -6.985837      5.005112
  H      -8.730078     -6.246761      6.381433
  H      -8.452435     -2.312693      4.699144
  H      -1.380217     -7.279808      5.760908
  H      -1.573621     -7.786353      8.147105
  H      -4.390457     -4.582191      8.618568
  N      -5.134546     -8.479366      6.587340
  N      -5.493273     -8.317557      7.617396
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.861677988506
  N      -3.207407     -3.704789      1.195103
  C      -3.375914     -4.687893      0.134197
  C      -2.633015     -5.916462      0.602449
  N      -3.134816     -6.266451      1.951411
  C      -4.378370     -7.069597      1.864009
  C      -5.169521     -6.909936      3.145403
  N      -5.361009     -5.478616      3.358173
  Mo     -3.759746     -4.264684      3.158145
  N      -2.602162     -5.332813      4.413037
  C      -1.482894     -5.926767      3.678005
  C      -2.089257     -6.962181      2.752818
  H      -0.712955     -6.354027      4.330744
  H      -0.991174     -5.133127      3.093974
  H      -2.559326     -7.756336      3.347421
  H      -1.347198     -7.424263      2.084661
  H      -6.133507     -7.429720      3.038330
  H      -4.635445     -7.367822      3.997316
  H      -4.976160     -6.683658      1.027297
  H      -4.133810     -8.125140      1.659563
  H      -2.935365     -4.322712     -0.806765
  H      -4.440129     -4.914330     -0.069341
  H      -1.566239     -5.670478      0.690393
  H      -2.743285     -6.772321     -0.084007
  C      -3.241835     -2.377310      0.833697
  C      -3.895748     -1.948506     -0.346810
  C      -3.968611     -0.610258     -0.690655
  C      -3.369803      0.335847      0.146002
  F      -3.482063      1.649239     -0.173102
  C      -2.678619     -0.024895      1.281719
  C      -2.583924     -1.385117      1.638166
  C      -1.794105     -1.826987      2.771255
  O      -2.067884     -2.910007      3.385203
  C      -0.590238     -1.118202      3.231415
  F      -0.162542     -1.630541      4.419614
  S       0.294208      0.047352      2.505355
  C      -6.509623     -5.077910      4.031249
  C      -7.184156     -5.972549      4.891686
  C      -8.252514     -5.567580      5.678270
  C      -8.674906     -4.241610      5.598613
  F      -9.687407     -3.828654      6.398552
  C      -8.089966     -3.340512      4.733373
  C      -7.015316     -3.740224      3.915614
  C      -6.459648     -2.829005      2.922795
  O      -5.263917     -2.960594      2.466754
  C      -7.241595     -1.766787      2.297500
  F      -6.426642     -0.905437      1.617025
  S      -8.863180     -1.548033      2.208953
  C      -2.752035     -5.588609      5.759908
  C      -2.026787     -6.649773      6.368159
  C      -2.128416     -6.954801      7.711603
  C      -2.981396     -6.176856      8.496649
  F      -3.084997     -6.460099      9.821669
  C      -3.723754     -5.148101      7.971685
  C      -3.652947     -4.820298      6.594836
  C      -4.394109     -3.703017      6.064554
  O      -4.286060     -3.384361      4.791813
  C      -5.283043     -2.818024      6.786089
  F      -5.554802     -1.699636      6.036392
  S      -6.050869     -2.944128      8.231252
  H      -4.413945     -2.678025     -0.967038
  H      -4.514371     -0.282326     -1.575814
  H      -2.220568      0.742561      1.900746
  H      -6.819402     -6.991656      4.998480
  H      -8.731862     -6.253858      6.376579
  H      -8.450909     -2.316004      4.703925
  H      -1.381999     -7.280514      5.761313
  H      -1.572738     -7.784223      8.148978
  H      -4.387385     -4.578116      8.619718
  N      -5.134030     -8.476746      6.597224
  N      -5.517129     -8.287097      7.613675
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.861682061281
  N      -3.207192     -3.705227      1.194852
  C      -3.375337     -4.688184      0.133689
  C      -2.632090     -5.916534      0.602021
  N      -3.134661     -6.266857      1.950758
  C      -4.377935     -7.070378      1.861773
  C      -5.170532     -6.911433      3.142279
  N      -5.362185     -5.480276      3.355874
  Mo     -3.760520     -4.266179      3.157272
  N      -2.603061     -5.334212      4.412919
  C      -1.483149     -5.927625      3.678169
  C      -2.089474     -6.962933      2.752526
  H      -0.713556     -6.354576      4.331357
  H      -0.991444     -5.133819      3.094363
  H      -2.560048     -7.757139      3.346617
  H      -1.347414     -7.424942      2.084305
  H      -6.134400     -7.431149      3.033546
  H      -4.637715     -7.370258      3.994507
  H      -4.974821     -6.684078      1.024603
  H      -4.132840     -8.125733      1.657105
  H      -2.934919     -4.322996     -0.807317
  H      -4.439438     -4.915105     -0.069813
  H      -1.565437     -5.670294      0.690665
  H      -2.741772     -6.772181     -0.084777
  C      -3.241994     -2.377669      0.833793
  C      -3.895827     -1.948556     -0.346766
  C      -3.968981     -0.610182     -0.690047
  C      -3.370592      0.335740      0.147127
  F      -3.483114      1.649268     -0.171453
  C      -2.679518     -0.025304      1.282802
  C      -2.584578     -1.385529      1.638697
  C      -1.795126     -1.827967      2.771952
  O      -2.069378     -2.911184      3.385145
  C      -0.591591     -1.119363      3.233111
  F      -0.165064     -1.631153      4.421891
  S       0.293518      0.045480      2.506828
  C      -6.510561     -5.080002      4.029487
  C      -7.186060     -5.975797      4.887992
  C      -8.253839     -5.571073      5.675518
  C      -8.674635     -4.244499      5.598841
  F      -9.686416     -3.831842      6.399937
  C      -8.088983     -3.342244      4.735297
  C      -7.015093     -3.741456      3.916291
  C      -6.459272     -2.829545      2.924251
  O      -5.264137     -2.962018      2.466894
  C      -7.240325     -1.765469      2.300992
  F      -6.425051     -0.905092      1.619766
  S      -8.861780     -1.544101      2.215391
  C      -2.751753     -5.588589      5.760250
  C      -2.026775     -6.649680      6.368959
  C      -2.127310     -6.953277      7.712752
  C      -2.978893     -6.174010      8.497955
  F      -3.081207     -6.456119      9.823304
  C      -3.721194     -5.145330      7.972785
  C      -3.651654     -4.819114      6.595516
  C      -4.393338     -3.702653      6.064434
  O      -4.286279     -3.386080      4.791323
  C      -5.281354     -2.816061      6.785727
  F      -5.553960     -1.699314      6.034325
  S      -6.046460     -2.939639      8.232608
  H      -4.413633     -2.678176     -0.967184
  H      -4.514600     -0.281945     -1.575181
  H      -2.221665      0.742017      1.902151
  H      -6.822382     -6.995429      4.993007
  H      -8.734061     -6.258259      6.372359
  H      -8.448844     -2.317298      4.707959
  H      -1.383324     -7.281454      5.761744
  H      -1.571720     -7.782559      8.150512
  H      -4.383541     -4.574017      8.620915
  N      -5.127620     -8.472522      6.602624
  N      -5.532387     -8.264935      7.607103
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.861687215969
  N      -3.207032     -3.706127      1.195153
  C      -3.374341     -4.688643      0.133394
  C      -2.631094     -5.916922      0.602090
  N      -3.135431     -6.267706      1.950191
  C      -4.378684     -7.071106      1.858676
  C      -5.173707     -6.912895      3.137670
  N      -5.364665     -5.481926      3.352776
  Mo     -3.761884     -4.268309      3.156570
  N      -2.604178     -5.336475      4.412851
  C      -1.484153     -5.930137      3.678251
  C      -2.091354     -6.964963      2.752496
  H      -0.715243     -6.357622      4.331755
  H      -0.991759     -5.136640      3.094638
  H      -2.563163     -7.758451      3.346528
  H      -1.349986     -7.427800      2.084052
  H      -6.137803     -7.431626      3.025729
  H      -4.643813     -7.373891      3.990616
  H      -4.973993     -6.683935      1.020797
  H      -4.133315     -8.126279      1.653568
  H      -2.933567     -4.323329     -0.807376
  H      -4.438280     -4.915902     -0.070427
  H      -1.564605     -5.670571      0.692151
  H      -2.739891     -6.772210     -0.085294
  C      -3.242133     -2.378315      0.834763
  C      -3.895728     -1.948756     -0.345843
  C      -3.969061     -0.610200     -0.688480
  C      -3.371051      0.335443      0.149202
  F      -3.483670      1.649093     -0.168836
  C      -2.680083     -0.026101      1.284836
  C      -2.585155     -1.386313      1.640115
  C      -1.796023     -1.829542      2.773516
  O      -2.070526     -2.913005      3.385747
  C      -0.592689     -1.121103      3.235628
  F      -0.166837     -1.632965      4.424508
  S       0.292695      0.043718      2.509668
  C      -6.512884     -5.081924      4.026589
  C      -7.189996     -5.979002      4.882538
  C      -8.257526     -5.574751      5.670661
  C      -8.676511     -4.247496      5.597148
  F      -9.687933     -3.835226      6.398969
  C      -8.089453     -3.343924      4.735956
  C      -7.016056     -3.742423      3.916081
  C      -6.459145     -2.829467      2.925471
  O      -5.264488     -2.963074      2.467377
  C      -7.238601     -1.762886      2.304466
  F      -6.422180     -0.902953      1.624071
  S      -8.859791     -1.538524      2.220503
  C      -2.750978     -5.588753      5.760799
  C      -2.025425     -6.649113      6.370231
  C      -2.123120     -6.949894      7.714776
  C      -2.972400     -6.168740      8.500521
  F      -3.071313     -6.448162      9.826689
  C      -3.715875     -5.141191      7.974864
  C      -3.649557     -4.818117      6.596721
  C      -4.393202     -3.703606      6.064693
  O      -4.287503     -3.388989      4.791317
  C      -5.281863     -2.816999      6.785888
  F      -5.556838     -1.702121      6.032818
  S      -6.044729     -2.939763      8.233943
  H      -4.413051     -2.678421     -0.966614
  H      -4.514524     -0.281525     -1.573555
  H      -2.222133      0.740963      1.904458
  H      -6.827606     -6.999257      4.985623
  H      -8.739180     -6.262950      6.365529
  H      -8.447887     -2.318424      4.710914
  H      -1.383799     -7.282415      5.762681
  H      -1.567046     -7.778629      8.152984
  H      -4.376431     -4.568013      8.623152
  N      -5.116625     -8.463789      6.606270
  N      -5.534440     -8.235043      7.600762
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.861691192731
  N      -3.206837     -3.706850      1.195573
  C      -3.373018     -4.689110      0.133388
  C      -2.629756     -5.917271      0.602592
  N      -3.135553     -6.268435      1.950080
  C      -4.378909     -7.071513      1.856850
  C      -5.175857     -6.913686      3.134630
  N      -5.366066     -5.482886      3.350995
  Mo     -3.762415     -4.269703      3.156242
  N      -2.604476     -5.337947      4.412796
  C      -1.484608     -5.932416      3.678562
  C      -2.092534     -6.966744      2.752835
  H      -0.716442     -6.360780      4.332345
  H      -0.991275     -5.139386      3.095161
  H      -2.565450     -7.759308      3.347207
  H      -1.351955     -7.430599      2.084223
  H      -6.140204     -7.431434      3.019831
  H      -4.648679     -7.376656      3.988280
  H      -4.973099     -6.683761      1.018437
  H      -4.133514     -8.126604      1.651473
  H      -2.931687     -4.323598     -0.807030
  H      -4.436776     -4.916633     -0.070930
  H      -1.563426     -5.670719      0.693766
  H      -2.737724     -6.772347     -0.085205
  C      -3.242334     -2.378818      0.835687
  C      -3.896022     -1.949147     -0.344810
  C      -3.969972     -0.610461     -0.686981
  C      -3.372435      0.335169      0.150956
  F      -3.485657      1.648840     -0.166640
  C      -2.681234     -0.026552      1.286478
  C      -2.585770     -1.386762      1.641245
  C      -1.796268     -1.830279      2.774448
  O      -2.070179     -2.914010      3.386176
  C      -0.592983     -1.121576      3.236650
  F      -0.166321     -1.634338      4.424793
  S       0.291477      0.044714      2.511761
  C      -6.514128     -5.082942      4.024868
  C      -7.192220     -5.980564      4.879539
  C      -8.259615     -5.576662      5.668031
  C      -8.677672     -4.249029      5.596069
  F      -9.689017     -3.836963      6.398092
  C      -8.089717     -3.344851      4.736136
  C      -7.016558     -3.742928      3.915935
  C      -6.458898     -2.829331      2.926113
  O      -5.264475     -2.963497      2.467802
  C      -7.237530     -1.761316      2.306541
  F      -6.420416     -0.901440      1.626864
  S      -8.858558     -1.535386      2.223309
  C      -2.750655     -5.589212      5.760989
  C      -2.025263     -6.649701      6.370558
  C      -2.120422     -6.948349      7.715701
  C      -2.967027     -6.165200      8.502275
  F      -3.062722     -6.442226      9.829176
  C      -3.711337     -5.138381      7.976420
  C      -3.647930     -4.817718      6.597568
  C      -4.393076     -3.704537      6.065001
  O      -4.288467     -3.391153      4.791501
  C      -5.283017     -2.818614      6.785857
  F      -5.559682     -1.704857      6.031615
  S      -6.045204     -2.941073      8.234138
  H      -4.412892     -2.678932     -0.965819
  H      -4.515648     -0.281634     -1.571872
  H      -2.223364      0.740447      1.906243
  H      -6.830654     -7.001218      4.981597
  H      -8.742139     -6.265355      6.361797
  H      -8.447313     -2.319021      4.712147
  H      -1.385639     -7.284664      5.762644
  H      -1.564595     -7.777290      8.153869
  H      -4.370423     -4.563693      8.624873
  N      -5.108531     -8.458312      6.607844
  N      -5.539531     -8.208906      7.591694
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.861695419555
  N      -3.206980     -3.707782      1.196547
  C      -3.371955     -4.689180      0.133388
  C      -2.629643     -5.917810      0.602914
  N      -3.137320     -6.269521      1.949521
  C      -4.381026     -7.071888      1.854372
  C      -5.179682     -6.914610      3.131139
  N      -5.368499     -5.484003      3.349079
  Mo     -3.763557     -4.271810      3.156039
  N      -2.605202     -5.340350      4.412532
  C      -1.486243     -5.936045      3.678080
  C      -2.095577     -6.969480      2.752520
  H      -0.718702     -6.366257      4.331465
  H      -0.991631     -5.143539      3.095046
  H      -2.569942     -7.760637      3.347641
  H      -1.356216     -7.435008      2.083731
  H      -6.144567     -7.430812      3.013341
  H      -4.655421     -7.380048      3.985351
  H      -4.974155     -6.683207      1.015617
  H      -4.135884     -8.126902      1.648348
  H      -2.929185     -4.323052     -0.806117
  H      -4.435550     -4.916118     -0.072349
  H      -1.563371     -5.671581      0.695518
  H      -2.736994     -6.772542     -0.085427
  C      -3.242192     -2.379358      0.837669
  C      -3.895727     -1.949094     -0.342567
  C      -3.969754     -0.610179     -0.683972
  C      -3.372340      0.335000      0.154463
  F      -3.485625      1.648780     -0.162389
  C      -2.681076     -0.027415      1.289827
  C      -2.585600     -1.387823      1.643749
  C      -1.795740     -1.832077      2.776520
  O      -2.068977     -2.916197      3.387604
  C      -0.592123     -1.123468      3.238557
  F      -0.163921     -1.638262      4.425231
  S       0.291232      0.045002      2.515558
  C      -6.516598     -5.083787      4.022455
  C      -7.196194     -5.981792      4.875571
  C      -8.263992     -5.578387      5.663734
  C      -8.681236     -4.250375      5.592802
  F      -9.693130     -3.838612      6.394224
  C      -8.091911     -3.345759      4.734296
  C      -7.018370     -3.743457      3.914586
  C      -6.459312     -2.829109      2.926031
  O      -5.264933     -2.963852      2.468055
  C      -7.236864     -1.759646      2.307565
  F      -6.418484     -0.898293      1.631173
  S      -8.857671     -1.533271      2.222083
  C      -2.749741     -5.589675      5.761194
  C      -2.022780     -6.648902      6.371378
  C      -2.113762     -6.943961      7.717583
  C      -2.957693     -6.158758      8.504962
  F      -3.048271     -6.431516      9.833092
  C      -3.704633     -5.134278      7.978329
  C      -3.645857     -4.817616      6.598324
  C      -4.393978     -3.706873      6.065119
  O      -4.290175     -3.394052      4.791558
  C      -5.286853     -2.823678      6.785618
  F      -5.565408     -1.709979      6.031505
  S      -6.050853     -2.949145      8.232442
  H      -4.412454     -2.678527     -0.964138
  H      -4.515560     -0.280829     -1.568595
  H      -2.223029      0.739192      1.909950
  H      -6.835572     -7.002893      4.976634
  H      -8.747616     -6.267514      6.356275
  H      -8.448752     -2.319648      4.710951
  H      -1.384911     -7.285689      5.763550
  H      -1.556885     -7.772078      8.156005
  H      -4.362557     -4.558250      8.626799
  N      -5.094715     -8.451765      6.611726
  N      -5.532401     -8.176064      7.585593
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.861699463709
  N      -3.207129     -3.708022      1.197076
  C      -3.371197     -4.689158      0.133546
  C      -2.629375     -5.918004      0.603237
  N      -3.137396     -6.269833      1.949584
  C      -4.381357     -7.071735      1.854423
  C      -5.179971     -6.914520      3.131262
  N      -5.368296     -5.483946      3.349565
  Mo     -3.763187     -4.272087      3.156308
  N      -2.604794     -5.340595      4.412444
  C      -1.486356     -5.936978      3.677927
  C      -2.095986     -6.970212      2.752579
  H      -0.718792     -6.367792      4.330970
  H      -0.991426     -5.144606      3.094977
  H      -2.570773     -7.760772      3.348184
  H      -1.356972     -7.436464      2.083939
  H      -6.145067     -7.430240      3.013044
  H      -4.656123     -7.380546      3.985454
  H      -4.974537     -6.682837      1.015795
  H      -4.136576     -8.126807      1.648200
  H      -2.927516     -4.322500     -0.805324
  H      -4.434644     -4.915795     -0.073303
  H      -1.563087     -5.671879      0.696063
  H      -2.736594     -6.772759     -0.085107
  C      -3.242273     -2.379480      0.838488
  C      -3.895966     -1.949150     -0.341513
  C      -3.970550     -0.610147     -0.682501
  C      -3.373463      0.334971      0.156244
  F      -3.487408      1.648793     -0.160060
  C      -2.681904     -0.027542      1.291415
  C      -2.585729     -1.388131      1.644832
  C      -1.794787     -1.832340      2.776788
  O      -2.066830     -2.916718      3.388049
  C      -0.590717     -1.123468      3.237467
  F      -0.160059     -1.639894      4.422624
  S       0.290779      0.047090      2.515423
  C      -6.516454     -5.083460      4.022658
  C      -7.195963     -5.980958      4.876368
  C      -8.263967     -5.577524      5.664206
  C      -8.681709     -4.249636      5.592232
  F      -9.693925     -3.837825      6.393126
  C      -8.092473     -3.345507      4.733155
  C      -7.018529     -3.743437      3.914109
  C      -6.459426     -2.829215      2.925453
  O      -5.264863     -2.963614      2.467986
  C      -7.237325     -1.760204      2.306570
  F      -6.418896     -0.897913      1.631364
  S      -8.858135     -1.535142      2.219210
  C      -2.749591     -5.590056      5.761060
  C      -2.022784     -6.649585      6.371010
  C      -2.112486     -6.943790      7.717522
  C      -2.955018     -6.157482      8.505336
  F      -3.043921     -6.428721      9.833879
  C      -3.702574     -5.133524      7.978580
  C      -3.645253     -4.817888      6.598229
  C      -4.394164     -3.707595      6.065052
  O      -4.290277     -3.394363      4.791502
  C      -5.288671     -2.826112      6.785122
  F      -5.566877     -1.711360      6.031942
  S      -6.055516     -2.953902      8.230144
  H      -4.412589     -2.678421     -0.963368
  H      -4.516659     -0.280751     -1.566918
  H      -2.224214      0.739037      1.911812
  H      -6.835258     -7.002007      4.977841
  H      -8.747322     -6.266340      6.357221
  H      -8.449646     -2.319522      4.708915
  H      -1.385975     -7.287422      5.763187
  H      -1.555864     -7.772204      8.155702
  H      -4.360322     -4.557328      8.627079
  N      -5.091323     -8.455375      6.613424
  N      -5.538264     -8.162863      7.578164
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.861703470571
  N      -3.207605     -3.708629      1.198147
  C      -3.370643     -4.688823      0.133553
  C      -2.630605     -5.918623      0.603183
  N      -3.139622     -6.270665      1.949028
  C      -4.384158     -7.071555      1.853210
  C      -5.182363     -6.914702      3.130423
  N      -5.369268     -5.484077      3.349556
  Mo     -3.763583     -4.273341      3.156678
  N      -2.605157     -5.341974      4.412253
  C      -1.487992     -5.939267      3.676741
  C      -2.098875     -6.972106      2.751964
  H      -0.719886     -6.370923      4.328653
  H      -0.992918     -5.147047      3.093632
  H      -2.574614     -7.761650      3.348186
  H      -1.360432     -7.439825      2.083729
  H      -6.148082     -7.429220      3.012186
  H      -4.658558     -7.381753      3.984097
  H      -4.977173     -6.681697      1.014918
  H      -4.140160     -8.126689      1.646242
  H      -2.924952     -4.321202     -0.803997
  H      -4.433897     -4.914210     -0.075731
  H      -1.564144     -5.673408      0.696771
  H      -2.737982     -6.773210     -0.085336
  C      -3.241898     -2.379841      0.840352
  C      -3.895112     -1.948709     -0.339494
  C      -3.969863     -0.609443     -0.679329
  C      -3.373335      0.335008      0.160641
  F      -3.487662      1.649111     -0.154322
  C      -2.681966     -0.028315      1.295615
  C      -2.585354     -1.389372      1.647774
  C      -1.793185     -1.834272      2.778432
  O      -2.063864     -2.919225      3.389461
  C      -0.588313     -1.125522      3.237408
  F      -0.154682     -1.644194      4.420639
  S       0.291227      0.047101      2.516286
  C      -6.517610     -5.082963      4.022134
  C      -7.197329     -5.979851      4.876265
  C      -8.265903     -5.576195      5.663159
  C      -8.684136     -4.248444      5.589724
  F      -9.697121     -3.836566      6.389506
  C      -8.094682     -3.344941      4.730158
  C      -7.019813     -3.743339      3.912421
  C      -6.460160     -2.829294      2.924062
  O      -5.265316     -2.963393      2.467476
  C      -7.238130     -1.760678      2.304379
  F      -6.419228     -0.896385      1.632233
  S      -8.858906     -1.538007      2.212752
  C      -2.748321     -5.590016      5.761317
  C      -2.019389     -6.647718      6.371993
  C      -2.106819     -6.939639      7.719218
  C      -2.949084     -6.152729      8.506829
  F      -3.035305     -6.420888      9.836153
  C      -3.698993     -5.131011      7.979106
  C      -3.644152     -4.817958      6.598005
  C      -4.395341     -3.709425      6.064444
  O      -4.290657     -3.395063      4.790928
  C      -5.292887     -2.831268      6.783887
  F      -5.569776     -1.713998      6.033438
  S      -6.065819     -2.965331      8.225055
  H      -4.411593     -2.677269     -0.962311
  H      -4.515814     -0.279473     -1.563622
  H      -2.224862      0.737835      1.916956
  H      -6.836549     -7.000828      4.978295
  H      -8.749099     -6.264607      6.356665
  H      -8.452275     -2.319133      4.704769
  H      -1.382651     -7.286259      5.764857
  H      -1.548537     -7.766643      8.157919
  H      -4.357062     -4.555035      8.627444
  N      -5.080987     -8.460732      6.616720
  N      -5.531313     -8.146598      7.573094
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.861705738216
  N      -3.207630     -3.708706      1.198484
  C      -3.370449     -4.688776      0.133679
  C      -2.631125     -5.918948      0.603244
  N      -3.140153     -6.270854      1.949133
  C      -4.384943     -7.071284      1.853480
  C      -5.182346     -6.914360      3.131220
  N      -5.368731     -5.483592      3.350313
  Mo     -3.763222     -4.273170      3.157061
  N      -2.604977     -5.341727      4.412308
  C      -1.488190     -5.939252      3.676327
  C      -2.099481     -6.972337      2.752077
  H      -0.719420     -6.370235      4.327843
  H      -0.993719     -5.147076      3.092626
  H      -2.575385     -7.761716      3.348367
  H      -1.360943     -7.440450      2.084210
  H      -6.148306     -7.428606      3.014144
  H      -4.657483     -7.381213      3.984327
  H      -4.978054     -6.681022      1.015459
  H      -4.141450     -8.126514      1.646319
  H      -2.924117     -4.320954     -0.803485
  H      -4.433639     -4.913689     -0.076480
  H      -1.564523     -5.674264      0.696813
  H      -2.738855     -6.773519     -0.085223
  C      -3.241692     -2.379956      0.840684
  C      -3.894504     -1.948617     -0.339344
  C      -3.969664     -0.609263     -0.678634
  C      -3.373944      0.335046      0.162159
  F      -3.488909      1.649301     -0.152097
  C      -2.682774     -0.028436      1.297113
  C      -2.585520     -1.389676      1.648684
  C      -1.792486     -1.834699      2.778595
  O      -2.062309     -2.919972      3.389634
  C      -0.587346     -1.125804      3.236427
  F      -0.152259     -1.644896      4.419059
  S       0.291043      0.047334      2.514866
  C      -6.517058     -5.082220      4.023047
  C      -7.195986     -5.978564      4.878336
  C      -8.264586     -5.574421      5.664948
  C      -8.683554     -4.246990      5.590107
  F      -9.696645     -3.834863      6.389622
  C      -8.094756     -3.344071      4.729473
  C      -7.019637     -3.742950      3.912146
  C      -6.460373     -2.829461      2.923207
  O      -5.265385     -2.963031      2.467002
  C      -7.239023     -1.761875      2.302378
  F      -6.420561     -0.897350      1.630068
  S      -8.859930     -1.541006      2.209637
  C      -2.747770     -5.589688      5.761485
  C      -2.018491     -6.646959      6.372362
  C      -2.106350     -6.938946      7.719577
  C      -2.949337     -6.152300      8.506718
  F      -3.036084     -6.420400      9.836021
  C      -3.699309     -5.130748      7.978762
  C      -3.644060     -4.817688      6.597654
  C      -4.395374     -3.709237      6.064045
  O      -4.289937     -3.394016      4.790572
  C      -5.293676     -2.831831      6.783164
  F      -5.568932     -1.713208      6.034204
  S      -6.069578     -2.968463      8.222611
  H      -4.410563     -2.677020     -0.962677
  H      -4.515323     -0.279201     -1.563064
  H      -2.226415      0.737671      1.919041
  H      -6.834615     -6.999231      4.981303
  H      -8.747090     -6.262338      6.359435
  H      -8.452940     -2.318496      4.703137
  H      -1.381233     -7.285231      5.765496
  H      -1.547665     -7.765524      8.158535
  H      -4.357676     -4.555198      8.627124
  N      -5.078829     -8.469832      6.615529
  N      -5.536046     -8.149521      7.566573
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.861707977512
  N      -3.207583     -3.709138      1.199056
  C      -3.370230     -4.688887      0.133823
  C      -2.632012     -5.919637      0.603389
  N      -3.141779     -6.271477      1.949123
  C      -4.386938     -7.071209      1.852719
  C      -5.184107     -6.914219      3.130609
  N      -5.369310     -5.483257      3.350053
  Mo     -3.763529     -4.273660      3.157389
  N      -2.605506     -5.342284      4.412440
  C      -1.489272     -5.940235      3.675726
  C      -2.101642     -6.973495      2.752275
  H      -0.719796     -6.370376      4.326843
  H      -0.995429     -5.148354      3.091074
  H      -2.578168     -7.762419      3.348619
  H      -1.363268     -7.442446      2.084771
  H      -6.150559     -7.427602      3.014191
  H      -4.658794     -7.381488      3.983188
  H      -4.979509     -6.680055      1.014749
  H      -4.144071     -8.126517      1.645206
  H      -2.923015     -4.321008     -0.802894
  H      -4.433370     -4.913093     -0.077340
  H      -1.565245     -5.675846      0.697500
  H      -2.740064     -6.773994     -0.085271
  C      -3.241240     -2.380354      0.841489
  C      -3.893230     -1.948441     -0.338890
  C      -3.968666     -0.608898     -0.677256
  C      -3.374064      0.335032      0.164822
  F      -3.489591      1.649539     -0.148405
  C      -2.683386     -0.028966      1.299812
  C      -2.585647     -1.390420      1.650415
  C      -1.791935     -1.836091      2.779588
  O      -2.061040     -2.921881      3.390087
  C      -0.586634     -1.127197      3.236762
  F      -0.150699     -1.646425      4.419104
  S       0.291036      0.045948      2.514520
  C      -6.517551     -5.081551      4.023134
  C      -7.195908     -5.977564      4.879190
  C      -8.264501     -5.572823      5.665531
  C      -8.683838     -4.245636      5.589726
  F      -9.697059     -3.833200      6.388976
  C      -8.095384     -3.343090      4.728467
  C      -7.020111     -3.742421      3.911423
  C      -6.460829     -2.829442      2.922132
  O      -5.265777     -2.962688      2.466342
  C      -7.239791     -1.762451      2.300344
  F      -6.421542     -0.897782      1.628103
  S      -8.860827     -1.543174      2.206570
  C      -2.746832     -5.589149      5.762003
  C      -2.016238     -6.644943      6.373704
  C      -2.104079     -6.936147      7.721089
  C      -2.948256     -6.149975      8.507430
  F      -3.035062     -6.417432      9.836871
  C      -3.698928     -5.129259      7.978859
  C      -3.643775     -4.817055      6.597545
  C      -4.395803     -3.709390      6.063508
  O      -4.289511     -3.393341      4.790112
  C      -5.295324     -2.832856      6.782244
  F      -5.568793     -1.712963      6.034913
  S      -6.074544     -2.972989      8.219694
  H      -4.408586     -2.676599     -0.963076
  H      -4.513694     -0.278466     -1.561930
  H      -2.227791      0.736903      1.922594
  H      -6.834076     -6.997961      4.982961
  H      -8.746645     -6.260347      6.360669
  H      -8.453839     -2.317627      4.701641
  H      -1.378013     -7.282649      5.767267
  H      -1.544156     -7.761470      8.160805
  H      -4.357391     -4.553936      8.627253
  N      -5.070981     -8.479548      6.612249
  N      -5.528565     -8.148240      7.559344
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.861709101283
  N      -3.207289     -3.709084      1.199103
  C      -3.370536     -4.689025      0.134107
  C      -2.632374     -5.919846      0.603621
  N      -3.142004     -6.271548      1.949510
  C      -4.387205     -7.071221      1.853257
  C      -5.184164     -6.913868      3.131219
  N      -5.369120     -5.482821      3.350390
  Mo     -3.763399     -4.273278      3.157554
  N      -2.605391     -5.341887      4.412516
  C      -1.489174     -5.940037      3.675750
  C      -2.101881     -6.973506      2.752688
  H      -0.719535     -6.369561      4.327024
  H      -0.995653     -5.148411      3.090502
  H      -2.578365     -7.762407      3.349070
  H      -1.363601     -7.442558      2.085124
  H      -6.150715     -7.427163      3.015345
  H      -4.658546     -7.380983      3.983710
  H      -4.979712     -6.679987      1.015281
  H      -4.144486     -8.126576      1.645861
  H      -2.923625     -4.321617     -0.802941
  H      -4.433814     -4.913057     -0.076486
  H      -1.565528     -5.676379      0.697550
  H      -2.740790     -6.774115     -0.085092
  C      -3.240992     -2.380368      0.841412
  C      -3.892711     -1.948433     -0.339197
  C      -3.968193     -0.608888     -0.677509
  C      -3.373938      0.335093      0.164752
  F      -3.489617      1.649610     -0.148447
  C      -2.683402     -0.028899      1.299821
  C      -2.585608     -1.390297      1.650364
  C      -1.791834     -1.836095      2.779515
  O      -2.060828     -2.922040      3.389742
  C      -0.586718     -1.127100      3.236852
  F      -0.151004     -1.645922      4.419441
  S       0.290944      0.045809      2.514233
  C      -6.517201     -5.081054      4.023849
  C      -7.194960     -5.976899      4.880550
  C      -8.263375     -5.571878      5.667028
  C      -8.683027     -4.244885      5.590712
  F      -9.696143     -3.832222      6.390041
  C      -8.095027     -3.342533      4.728935
  C      -7.019964     -3.742003      3.911704
  C      -6.460993     -2.829488      2.921769
  O      -5.265976     -2.962507      2.466007
  C      -7.240462     -1.763167      2.299304
  F      -6.422756     -0.898956      1.625962
  S      -8.861668     -1.544644      2.206187
  C      -2.746616     -5.588632      5.762084
  C      -2.015873     -6.644118      6.374045
  C      -2.104553     -6.935725      7.721262
  C      -2.949699     -6.150235      8.507192
  F      -3.037519     -6.418445      9.836433
  C      -3.700087     -5.129333      7.978557
  C      -3.644058     -4.816623      6.597408
  C      -4.395665     -3.708727      6.063360
  O      -4.289009     -3.392284      4.790077
  C      -5.295195     -2.831833      6.782038
  F      -5.567994     -1.711952      6.034856
  S      -6.074679     -2.972245      8.219369
  H      -4.407751     -2.676719     -0.963486
  H      -4.512970     -0.278461     -1.562342
  H      -2.227890      0.736982      1.922658
  H      -6.832790     -6.997112      4.984831
  H      -8.745216     -6.259164      6.362623
  H      -8.453649     -2.317135      4.701889
  H      -1.376807     -7.281064      5.767692
  H      -1.544460     -7.760797      8.161238
  H      -4.358700     -4.554219      8.626964
  N      -5.066479     -8.487109      6.608963
  N      -5.532272     -8.154457      7.551573
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.861710060801
  N      -3.207061     -3.709157      1.199346
  C      -3.371254     -4.689319      0.134709
  C      -2.633100     -5.920207      0.604217
  N      -3.142665     -6.271728      1.950250
  C      -4.387901     -7.071389      1.854068
  C      -5.184964     -6.913393      3.131862
  N      -5.369499     -5.482245      3.350630
  Mo     -3.763641     -4.272926      3.157881
  N      -2.605562     -5.341513      4.412770
  C      -1.489420     -5.939949      3.675932
  C      -2.102612     -6.973708      2.753471
  H      -0.719603     -6.368748      4.327412
  H      -0.996267     -5.148721      3.089877
  H      -2.579074     -7.762433      3.350082
  H      -1.364652     -7.442999      2.085693
  H      -6.151677     -7.426430      3.016206
  H      -4.659514     -7.380499      3.984501
  H      -4.980190     -6.680171      1.015926
  H      -4.145271     -8.126795      1.646959
  H      -2.924847     -4.322627     -0.802858
  H      -4.434758     -4.913127     -0.074879
  H      -1.566179     -5.677090      0.697966
  H      -2.741932     -6.774363     -0.084579
  C      -3.240675     -2.380487      0.841600
  C      -3.892168     -1.948423     -0.339164
  C      -3.967368     -0.608866     -0.677491
  C      -3.373094      0.335090      0.164742
  F      -3.488574      1.649592     -0.148574
  C      -2.682655     -0.029028      1.299866
  C      -2.585202     -1.390341      1.650405
  C      -1.791564     -1.836505      2.779632
  O      -2.060724     -2.922583      3.389405
  C      -0.586594     -1.127618      3.237506
  F      -0.151674     -1.645893      4.420545
  S       0.291606      0.044695      2.514520
  C      -6.517402     -5.080295      4.024450
  C      -7.194589     -5.975845      4.881908
  C      -8.262849     -5.570496      5.668492
  C      -8.682814     -4.243717      5.591479
  F      -9.695847     -3.830681      6.390787
  C      -8.095196     -3.341667      4.729116
  C      -7.020376     -3.741319      3.911757
  C      -6.461536     -2.829378      2.921086
  O      -5.266524     -2.962239      2.465540
  C      -7.241448     -1.763743      2.297841
  F      -6.424242     -0.899990      1.623477
  S      -8.862852     -1.546075      2.205255
  C      -2.746614     -5.587957      5.762320
  C      -2.015479     -6.642923      6.374703
  C      -2.104812     -6.934697      7.721791
  C      -2.951087     -6.150048      8.507261
  F      -3.039762     -6.418885      9.836343
  C      -3.701487     -5.129232      7.978449
  C      -3.644680     -4.816106      6.597445
  C      -4.395922     -3.708082      6.063349
  O      -4.288833     -3.391102      4.790252
  C      -5.295811     -2.831013      6.781949
  F      -5.568128     -1.711280      6.034846
  S      -6.075567     -2.971956      8.219068
  H      -4.407105     -2.676802     -0.963426
  H      -4.511948     -0.278326     -1.562407
  H      -2.226822      0.736767      1.922591
  H      -6.832128     -6.995872      4.986850
  H      -8.744453     -6.257430      6.364607
  H      -8.453925     -2.316314      4.701721
  H      -1.375530     -7.279035      5.768413
  H      -1.544447     -7.759402      8.162128
  H      -4.360326     -4.554379      8.626838
  N      -5.054482     -8.499161      6.602100
  N      -5.526937     -8.157527      7.538163
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670618-2zwY/orca E -7596.861711725829
  N      -3.207109     -3.709014      1.199361
  C      -3.372218     -4.689499      0.135214
  C      -2.633748     -5.920266      0.604717
  N      -3.142781     -6.271542      1.951002
  C      -4.387937     -7.071450      1.855506
  C      -5.184838     -6.912858      3.133316
  N      -5.369473     -5.481669      3.351434
  Mo     -3.763651     -4.272309      3.158188
  N      -2.605357     -5.340755      4.413046
  C      -1.489228     -5.939284      3.676286
  C      -2.102442     -6.973245      2.754092
  H      -0.719436     -6.367991      4.327883
  H      -0.996148     -5.148227      3.089965
  H      -2.578585     -7.761937      3.351011
  H      -1.364696     -7.442497      2.086059
  H      -6.151518     -7.426051      3.017938
  H      -4.659392     -7.379578      3.986188
  H      -4.980499     -6.680748      1.017306
  H      -4.145161     -8.126895      1.648832
  H      -2.926505     -4.323366     -0.802907
  H      -4.435934     -4.913311     -0.073267
  H      -1.566810     -5.677082      0.697960
  H      -2.742881     -6.774515     -0.083931
  C      -3.240611     -2.380414      0.841438
  C      -3.892298     -1.948459     -0.339260
  C      -3.967033     -0.608984     -0.678010
  C      -3.372095      0.335064      0.163624
  F      -3.487051      1.649454     -0.150229
  C      -2.681518     -0.028958      1.298744
  C      -2.584632     -1.390156      1.649725
  C      -1.791217     -1.836331      2.779126
  O      -2.060661     -2.922323      3.388838
  C      -0.586272     -1.127572      3.237395
  F      -0.152050     -1.645496      4.420758
  S       0.292529      0.044291      2.514318
  C      -6.517288     -5.079538      4.025299
  C      -7.194171     -5.974735      4.883355
  C      -8.262370     -5.569251      5.669975
  C      -8.682571     -4.242583      5.592343
  F      -9.695556     -3.829264      6.391566
  C      -8.095207     -3.340876      4.729436
  C      -7.020524     -3.740687      3.912079
  C      -6.461863     -2.829185      2.920797
  O      -5.266812     -2.962018      2.465373
  C      -7.242119     -1.764157      2.296995
  F      -6.425271     -0.900731      1.621813
  S      -8.863631     -1.546841      2.204772
  C      -2.746886     -5.587364      5.762429
  C      -2.015481     -6.642084      6.374997
  C      -2.105816     -6.934618      7.721827
  C      -2.953500     -6.151164      8.506944
  F      -3.043488     -6.421089      9.835728
  C      -3.703869     -5.130358      7.978067
  C      -3.645756     -4.816112      6.597375
  C      -4.396289     -3.707535      6.063449
  O      -4.288695     -3.390062      4.790546
  C      -5.296033     -2.830138      6.782057
  F      -5.567897     -1.710401      6.034886
  S      -6.075702     -2.970676      8.219194
  H      -4.407652     -2.676911     -0.963095
  H      -4.511770     -0.278486     -1.562851
  H      -2.225069      0.736848      1.921010
  H      -6.831623     -6.994688      4.988734
  H      -8.743787     -6.255878      6.366512
  H      -8.454065     -2.315577      4.701556
  H      -1.374491     -7.277316      5.768890
  H      -1.545357     -7.759213      8.162261
  H      -4.363595     -4.556192      8.626184
  N      -5.045013     -8.507512      6.596007
  N      -5.523817     -8.165744      7.528798
