71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670626-hCY3/orca E -7597.180505852018
  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      -5.024304     -7.311618      5.113722
  H      -4.217835     -7.814130      5.500717
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670626-hCY3/orca E -7597.227458441661
  N      -3.257555     -4.033391      1.619361
  C      -2.840508     -4.901868      0.515940
  C      -2.543625     -6.258364      1.110486
  N      -3.609024     -6.545457      2.089139
  C      -4.837717     -6.955376      1.367663
  C      -6.021454     -6.820847      2.316755
  N      -5.854655     -5.551029      3.041887
  Mo     -4.067806     -4.605044      3.369405
  N      -2.744895     -5.736190      4.424361
  C      -2.182129     -7.027716      3.982552
  C      -3.148127     -7.642629      2.970770
  H      -2.046369     -7.699698      4.841885
  H      -1.196011     -6.873977      3.520338
  H      -3.994427     -8.071679      3.496907
  H      -2.669838     -8.434194      2.376257
  H      -6.961943     -6.811473      1.752090
  H      -6.057923     -7.671615      3.014285
  H      -4.999933     -6.284985      0.517785
  H      -4.730143     -7.984126      0.996302
  H      -1.945782     -4.495441      0.027381
  H      -3.633526     -4.974017     -0.243524
  H      -1.575108     -6.224068      1.619091
  H      -2.512013     -7.038797      0.337203
  C      -3.190285     -2.683901      1.273680
  C      -3.458702     -2.271153     -0.047043
  C      -3.432804     -0.941530     -0.421014
  C      -3.099491      0.017313      0.531978
  F      -3.093217      1.317224      0.178218
  C      -2.794668     -0.329125      1.830565
  C      -2.824454     -1.674840      2.226865
  C      -2.443306     -2.085894      3.564434
  O      -2.839586     -3.248652      3.986048
  C      -1.584005     -1.344223      4.436124
  F      -1.467323     -1.952544      5.652919
  S      -0.697918      0.021572      4.188639
  C      -7.027073     -5.113883      3.656800
  C      -7.965446     -6.042991      4.152965
  C      -9.117436     -5.647850      4.804593
  C      -9.376486     -4.287282      4.952137
  F     -10.488564     -3.898063      5.609208
  C      -8.515607     -3.333169      4.458297
  C      -7.339262     -3.721058      3.796342
  C      -6.445869     -2.759805      3.189780
  O      -5.230962     -3.125350      2.930026
  C      -6.824596     -1.446137      2.750635
  F      -5.749496     -0.754827      2.271760
  S      -8.291035     -0.708289      2.666598
  C      -2.158046     -5.234813      5.589040
  C      -0.795884     -5.475305      5.864717
  C      -0.171399     -4.967789      6.987009
  C      -0.920367     -4.219785      7.891587
  F      -0.309224     -3.702136      8.977446
  C      -2.261926     -3.977621      7.694707
  C      -2.913158     -4.479188      6.555694
  C      -4.342155     -4.295541      6.354930
  O      -4.825875     -4.429879      5.151523
  C      -5.292025     -4.073542      7.400669
  F      -6.548384     -3.885297      6.896584
  S      -5.129862     -4.069735      9.039329
  H      -3.758220     -2.995441     -0.794971
  H      -3.686310     -0.636747     -1.430851
  H      -2.559393      0.447777      2.545874
  H      -7.767308     -7.105737      4.089159
  H      -9.805217     -6.377276      5.219352
  H      -8.741601     -2.285964      4.607797
  H      -0.184169     -6.020424      5.155483
  H       0.888333     -5.123916      7.159429
  H      -2.802071     -3.374043      8.412189
  N      -4.681082     -6.315153      4.537632
  N      -5.056284     -7.245274      5.263355
  H      -4.262502     -7.765876      5.677518
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670626-hCY3/orca E -7597.258477060211
  N      -3.258616     -4.029399      1.618648
  C      -2.841631     -4.901431      0.513347
  C      -2.541990     -6.257888      1.097690
  N      -3.603900     -6.557396      2.079154
  C      -4.841983     -6.961828      1.357615
  C      -6.045624     -6.836491      2.285557
  N      -5.918546     -5.568910      3.022989
  Mo     -4.073025     -4.617862      3.383457
  N      -2.699209     -5.757124      4.453604
  C      -2.152754     -7.044703      3.977467
  C      -3.125989     -7.655370      2.961216
  H      -2.006524     -7.729769      4.827687
  H      -1.170396     -6.883667      3.505672
  H      -3.970899     -8.097369      3.485215
  H      -2.644710     -8.438930      2.355175
  H      -6.974030     -6.830908      1.698199
  H      -6.090047     -7.696684      2.977290
  H      -4.996819     -6.283145      0.511174
  H      -4.726294     -7.989912      0.979735
  H      -1.947007     -4.491610      0.024894
  H      -3.636683     -4.970291     -0.246553
  H      -1.572712     -6.225300      1.607775
  H      -2.508812     -7.036220      0.318263
  C      -3.187313     -2.677214      1.279254
  C      -3.452592     -2.269840     -0.047592
  C      -3.425549     -0.939045     -0.424908
  C      -3.093053      0.022592      0.532684
  F      -3.087592      1.324255      0.173207
  C      -2.791456     -0.316832      1.833901
  C      -2.821360     -1.664692      2.239291
  C      -2.445268     -2.059332      3.579182
  O      -2.840986     -3.236051      4.015937
  C      -1.593302     -1.300218      4.448918
  F      -1.481400     -1.899895      5.673156
  S      -0.716544      0.072503      4.192181
  C      -7.096517     -5.129171      3.623030
  C      -8.043664     -6.064599      4.097541
  C      -9.206540     -5.670616      4.739895
  C      -9.459473     -4.307705      4.899214
  F     -10.582962     -3.920556      5.548958
  C      -8.588258     -3.348838      4.427612
  C      -7.402111     -3.733025      3.773453
  C      -6.495809     -2.767943      3.189314
  O      -5.269933     -3.134071      2.937377
  C      -6.860315     -1.440258      2.752675
  F      -5.767923     -0.755637      2.295114
  S      -8.318572     -0.692663      2.650291
  C      -2.108556     -5.253210      5.617269
  C      -0.744875     -5.513399      5.881641
  C      -0.102127     -5.010738      6.999580
  C      -0.840505     -4.245704      7.902002
  F      -0.212384     -3.728054      8.985227
  C      -2.181337     -3.981329      7.714001
  C      -2.858983     -4.476977      6.583436
  C      -4.291764     -4.247436      6.407166
  O      -4.821731     -4.390211      5.202024
  C      -5.226600     -3.981335      7.456568
  F      -6.484782     -3.767823      6.945899
  S      -5.063061     -3.947752      9.097869
  H      -3.750940     -3.001383     -0.794475
  H      -3.678404     -0.635038     -1.439611
  H      -2.557078      0.465413      2.550028
  H      -7.843143     -7.130412      4.021653
  H      -9.905940     -6.404397      5.138698
  H      -8.813062     -2.298612      4.586536
  H      -0.148472     -6.074389      5.164764
  H       0.960279     -5.182351      7.167374
  H      -2.707011     -3.361866      8.434750
  N      -4.682675     -6.360049      4.569242
  N      -5.069539     -7.209928      5.344717
  H      -4.302847     -7.757102      5.788759
