86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.952824454600
  N      -3.223872     -4.175988      2.666464
  C      -2.860986     -5.042929      1.559165
  C      -2.287535     -6.312079      2.176524
  N      -3.195349     -6.716869      3.277056
  C      -4.328271     -7.466777      2.688066
  C      -5.562097     -7.174438      3.526826
  N      -5.503653     -5.772451      3.861430
  Mo     -3.845537     -4.909292      4.354532
  N      -2.131010     -5.391764      5.053970
  C      -1.540286     -6.715874      5.051029
  C      -2.462304     -7.600051      4.210111
  H      -1.464403     -7.114168      6.070807
  H      -0.522479     -6.685475      4.641132
  H      -3.191099     -8.100209      4.855363
  H      -1.896879     -8.356357      3.655105
  H      -6.462974     -7.423680      2.960131
  H      -5.577514     -7.776407      4.451098
  H      -4.507655     -7.108096      1.671301
  H      -4.112350     -8.537899      2.647246
  H      -2.106820     -4.582588      0.917307
  H      -3.749263     -5.261808      0.948170
  H      -1.297762     -6.089599      2.583759
  H      -2.190408     -7.117668      1.442184
  C      -3.011501     -2.759887      2.426226
  C      -4.050676     -2.188932      1.412157
  C      -3.851318     -0.729078      1.174737
  S      -3.542790     -0.124701     -0.327812
  C      -3.915871      0.203453      2.286605
  O      -4.042813     -0.111310      3.458146
  C      -1.589634     -2.416507      2.013379
  C      -1.143219     -2.420004      0.694671
  C       0.162161     -2.066756      0.390223
  C       1.046950     -1.692551      1.386508
  C       0.587355     -1.681555      2.689787
  F       1.421878     -1.301431      3.687308
  C      -0.705747     -2.040883      3.018302
  C      -6.777278     -5.142187      4.226050
  C      -7.014034     -3.882733      3.355520
  C      -6.688624     -2.606330      4.082171
  S      -7.760463     -1.309384      3.993249
  C      -5.510549     -2.491344      4.796899
  O      -4.644210     -3.440221      4.793692
  C      -7.976107     -6.069063      4.167901
  C      -8.444236     -6.643894      5.343154
  C      -9.549572     -7.478934      5.333971
  C     -10.208632     -7.757389      4.149379
  C      -9.730101     -7.181893      2.986695
  F     -10.354164     -7.442775      1.814170
  C      -8.628575     -6.347420      2.969708
  C      -1.620260     -4.500865      6.061928
  C      -2.298583     -4.840981      7.438076
  C      -3.764358     -4.892789      7.224851
  S      -4.462894     -6.286352      6.543055
  C      -4.632638     -3.818938      7.574195
  O      -5.809148     -3.735289      7.223540
  C      -0.102004     -4.494978      6.117335
  C       0.593259     -4.416376      4.912565
  C       1.975396     -4.396183      4.886846
  C       2.698482     -4.444046      6.066934
  C       1.995834     -4.514878      7.253274
  F       2.676210     -4.558091      8.423155
  C       0.612587     -4.547576      7.304445
  H      -3.186647     -2.245920      3.378206
  H      -5.040560     -2.323849      1.856916
  H      -4.003672     -2.722935      0.464398
  H      -3.823869      1.261268      1.993998
  H      -1.808982     -2.662766     -0.117405
  H       0.489229     -2.071310     -0.637385
  H       2.061684     -1.401459      1.167900
  H      -1.022157     -2.003275      4.049075
  H      -6.704724     -4.815121      5.277734
  H      -6.404728     -3.961716      2.445165
  H      -8.060114     -3.831342      3.053527
  H      -5.282287     -1.574158      5.333363
  H      -7.946140     -6.429871      6.276639
  H      -9.904058     -7.911258      6.256280
  H     -11.074541     -8.398824      4.117275
  H      -8.305612     -5.929437      2.029205
  H      -1.949626     -3.473932      5.801382
  H      -1.921516     -5.805025      7.787084
  H      -2.045763     -4.059427      8.154129
  H      -4.179505     -3.023955      8.197166
  H       0.038290     -4.355697      3.987584
  H       2.497013     -4.335594      3.945005
  H       3.776092     -4.422312      6.077446
  H       0.139770     -4.606808      8.270209
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.975182872252
  N      -3.215528     -4.171785      2.645273
  C      -2.850858     -5.057212      1.544290
  C      -2.274918     -6.326040      2.157413
  N      -3.185496     -6.746754      3.259761
  C      -4.331153     -7.491533      2.673117
  C      -5.563180     -7.194844      3.509312
  N      -5.519263     -5.782124      3.837258
  Mo     -3.842618     -4.918941      4.348217
  N      -2.111323     -5.409181      5.065169
  C      -1.531609     -6.743781      5.049458
  C      -2.449552     -7.627016      4.204930
  H      -1.463781     -7.152725      6.071266
  H      -0.507373     -6.716177      4.643419
  H      -3.183864     -8.123769      4.848620
  H      -1.882924     -8.389641      3.649058
  H      -6.462921     -7.449299      2.937975
  H      -5.581101     -7.802464      4.435992
  H      -4.507784     -7.129338      1.653723
  H      -4.112177     -8.567277      2.630169
  H      -2.094613     -4.598124      0.896743
  H      -3.739437     -5.285006      0.926464
  H      -1.285305     -6.102106      2.572072
  H      -2.173402     -7.136015      1.419687
  C      -3.012134     -2.740578      2.392381
  C      -4.062629     -2.190170      1.365538
  C      -3.896128     -0.728508      1.075615
  S      -3.603134     -0.153061     -0.444992
  C      -3.979443      0.251217      2.168247
  O      -4.102835     -0.031158      3.354667
  C      -1.584167     -2.391216      1.987776
  C      -1.123036     -2.417363      0.666469
  C       0.191504     -2.064051      0.365993
  C       1.071583     -1.667006      1.369710
  C       0.596059     -1.631019      2.672719
  F       1.425793     -1.230354      3.670396
  C      -0.705346     -1.987680      2.997306
  C      -6.804806     -5.126105      4.199876
  C      -7.044628     -3.852178      3.335578
  C      -6.721198     -2.563396      4.055956
  S      -7.779923     -1.256349      3.963523
  C      -5.534220     -2.453542      4.777821
  O      -4.658043     -3.419795      4.783017
  C      -8.009264     -6.050474      4.150447
  C      -8.467679     -6.629051      5.335972
  C      -9.581739     -7.466998      5.335259
  C     -10.257195     -7.744374      4.149646
  C      -9.786904     -7.163215      2.979163
  F     -10.428326     -7.421802      1.810015
  C      -8.680746     -6.326072      2.953371
  C      -1.600480     -4.524665      6.097886
  C      -2.268350     -4.907603      7.472565
  C      -3.746694     -4.960754      7.308468
  S      -4.467832     -6.319032      6.559581
  C      -4.582568     -3.892656      7.798408
  O      -5.794052     -3.766771      7.582503
  C      -0.076260     -4.504303      6.147854
  C       0.630886     -4.386176      4.944611
  C       2.020334     -4.342199      4.932246
  C       2.739821     -4.412582      6.123854
  C       2.024907     -4.527019      7.305893
  F       2.700098     -4.593111      8.482119
  C       0.635586     -4.578796      7.344609
  H      -3.196142     -2.211991      3.333503
  H      -5.053307     -2.336603      1.818967
  H      -4.011818     -2.749123      0.425934
  H      -3.909806      1.309740      1.835572
  H      -1.789252     -2.679511     -0.152460
  H       0.531767     -2.086480     -0.667884
  H       2.097292     -1.375158      1.154148
  H      -1.034061     -1.928659      4.033365
  H      -6.724899     -4.804244      5.253858
  H      -6.436019     -3.931221      2.419612
  H      -8.093274     -3.796014      3.030943
  H      -5.292767     -1.537259      5.316053
  H      -7.951596     -6.414593      6.270993
  H      -9.931511     -7.904729      6.268621
  H     -11.132534     -8.390085      4.123600
  H      -8.364742     -5.899973      2.002559
  H      -1.932694     -3.493447      5.866207
  H      -1.873901     -5.885364      7.777340
  H      -1.999544     -4.150066      8.221982
  H      -4.058293     -3.149960      8.446538
  H       0.078350     -4.312180      4.010405
  H       2.552841     -4.244699      3.987759
  H       3.826847     -4.375051      6.144849
  H       0.149615     -4.670453      8.312750
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.984965755557
  N      -3.212706     -4.154565      2.627040
  C      -2.852653     -5.053043      1.530872
  C      -2.276664     -6.326379      2.128102
  N      -3.183805     -6.777005      3.229947
  C      -4.353177     -7.504202      2.651832
  C      -5.576780     -7.207956      3.497740
  N      -5.544498     -5.789616      3.823231
  Mo     -3.837605     -4.933930      4.346814
  N      -2.082220     -5.443701      5.077175
  C      -1.525635     -6.789457      5.038382
  C      -2.445064     -7.658492      4.183125
  H      -1.467884     -7.217921      6.056726
  H      -0.496475     -6.766342      4.636005
  H      -3.188804     -8.150200      4.821150
  H      -1.884179     -8.426315      3.621926
  H      -6.483013     -7.462304      2.929975
  H      -5.589528     -7.825556      4.420782
  H      -4.529444     -7.128826      1.634912
  H      -4.134293     -8.582702      2.595774
  H      -2.095876     -4.594299      0.877654
  H      -3.741356     -5.283359      0.907152
  H      -1.288410     -6.108613      2.554068
  H      -2.173184     -7.132849      1.381434
  C      -3.021020     -2.713871      2.372165
  C      -4.076486     -2.180901      1.336040
  C      -3.934676     -0.724386      1.003817
  S      -3.647756     -0.159371     -0.522671
  C      -4.030118      0.286041      2.091924
  O      -4.143350      0.011434      3.283227
  C      -1.588290     -2.364989      1.983757
  C      -1.111251     -2.403587      0.662241
  C       0.215484     -2.064832      0.372823
  C       1.093309     -1.672107      1.389379
  C       0.600242     -1.621602      2.689885
  F       1.430096     -1.228578      3.693355
  C      -0.713293     -1.958765      3.003400
  C      -6.830795     -5.111471      4.204123
  C      -7.074953     -3.814999      3.369771
  C      -6.754056     -2.520463      4.096547
  S      -7.798549     -1.204899      4.017952
  C      -5.555082     -2.419050      4.819020
  O      -4.669639     -3.398075      4.812288
  C      -8.026539     -6.045361      4.155993
  C      -8.459734     -6.652825      5.343249
  C      -9.567405     -7.509490      5.342383
  C     -10.258237     -7.778615      4.156203
  C      -9.809784     -7.168113      2.986749
  F     -10.468304     -7.418476      1.820884
  C      -8.714774     -6.311246      2.960149
  C      -1.575390     -4.560407      6.125681
  C      -2.266318     -4.922496      7.496143
  C      -3.746059     -4.984217      7.321084
  S      -4.467545     -6.345991      6.569528
  C      -4.552539     -3.853396      7.756938
  O      -5.748123     -3.654903      7.498251
  C      -0.047928     -4.530097      6.176641
  C       0.671037     -4.406796      4.975095
  C       2.065188     -4.340086      4.976874
  C       2.779159     -4.401982      6.180220
  C       2.051591     -4.528557      7.357911
  F       2.720459     -4.588771      8.541487
  C       0.658510     -4.596062      7.384452
  H      -3.216358     -2.179790      3.307669
  H      -5.065537     -2.338427      1.797439
  H      -4.023439     -2.759177      0.403702
  H      -3.972665      1.344610      1.738270
  H      -1.779358     -2.663957     -0.163407
  H       0.569286     -2.095930     -0.662302
  H       2.130469     -1.393398      1.183995
  H      -1.053985     -1.889371      4.041082
  H      -6.734780     -4.813181      5.263431
  H      -6.471591     -3.879948      2.445842
  H      -8.126172     -3.752808      3.066386
  H      -5.291727     -1.514688      5.370044
  H      -7.925815     -6.444131      6.276115
  H      -9.900705     -7.970043      6.277339
  H     -11.129102     -8.439327      4.129553
  H      -8.416554     -5.859374      2.008922
  H      -1.903413     -3.532191      5.886654
  H      -1.868538     -5.894159      7.828756
  H      -2.005600     -4.147505      8.238314
  H      -3.980930     -3.085882      8.344677
  H       0.122799     -4.346061      4.031870
  H       2.606348     -4.230332      4.032009
  H       3.870755     -4.349263      6.211944
  H       0.159963     -4.693921      8.351589
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.988630784489
  N      -3.202067     -4.148542      2.616016
  C      -2.846231     -5.060205      1.533453
  C      -2.278512     -6.332594      2.133704
  N      -3.187415     -6.793209      3.229891
  C      -4.372069     -7.505446      2.663270
  C      -5.588985     -7.199802      3.513353
  N      -5.559658     -5.778291      3.810697
  Mo     -3.834003     -4.934234      4.347726
  N      -2.066032     -5.457645      5.088992
  C      -1.529125     -6.807626      5.044643
  C      -2.455810     -7.668159      4.193370
  H      -1.476729     -7.240666      6.061231
  H      -0.499521     -6.794155      4.642912
  H      -3.209923     -8.144599      4.830802
  H      -1.905471     -8.446724      3.637944
  H      -6.499208     -7.462143      2.954142
  H      -5.597945     -7.807728      4.441719
  H      -4.542680     -7.127605      1.646676
  H      -4.158875     -8.584545      2.605930
  H      -2.086895     -4.612398      0.874725
  H      -3.732054     -5.291577      0.906667
  H      -1.295866     -6.120938      2.574469
  H      -2.170055     -7.138431      1.388059
  C      -3.032271     -2.711507      2.352292
  C      -4.078474     -2.214193      1.293463
  C      -3.954169     -0.768581      0.927940
  S      -3.637610     -0.218278     -0.595425
  C      -4.091658      0.260455      2.003142
  O      -4.235390     -0.006857      3.189674
  C      -1.599339     -2.347167      1.993575
  C      -1.094190     -2.392168      0.682885
  C       0.236189     -2.049742      0.419270
  C       1.089799     -1.646616      1.451723
  C       0.567561     -1.588276      2.740182
  F       1.374735     -1.181507      3.756298
  C      -0.749765     -1.928115      3.028637
  C      -6.835938     -5.081593      4.190435
  C      -7.062297     -3.789732      3.355222
  C      -6.745294     -2.486439      4.069161
  S      -7.771383     -1.163250      3.962847
  C      -5.553223     -2.383105      4.806076
  O      -4.671007     -3.363583      4.815484
  C      -8.028292     -6.014943      4.143467
  C      -8.451251     -6.634346      5.328382
  C      -9.550588     -7.500392      5.325110
  C     -10.242486     -7.768567      4.139909
  C      -9.803549     -7.145399      2.974114
  F     -10.465086     -7.395347      1.809669
  C      -8.718812     -6.277580      2.949058
  C      -1.565151     -4.582989      6.141148
  C      -2.246027     -4.957855      7.507272
  C      -3.728356     -5.008725      7.350059
  S      -4.483002     -6.341853      6.583908
  C      -4.503309     -3.886745      7.863257
  O      -5.722991     -3.717546      7.753927
  C      -0.040146     -4.541905      6.171472
  C       0.661818     -4.396228      4.963498
  C       2.054581     -4.314532      4.950392
  C       2.784079     -4.387209      6.143385
  C       2.071827     -4.539148      7.326808
  F       2.756943     -4.614186      8.500295
  C       0.680973     -4.618854      7.369827
  H      -3.257708     -2.175239      3.280047
  H      -5.068985     -2.381228      1.746300
  H      -4.006928     -2.812498      0.375347
  H      -4.045959      1.312544      1.634510
  H      -1.746570     -2.657359     -0.151543
  H       0.611681     -2.083980     -0.606084
  H       2.127941     -1.364364      1.267579
  H      -1.112549     -1.853440      4.056849
  H      -6.730890     -4.786297      5.249147
  H      -6.452775     -3.861200      2.436178
  H      -8.109536     -3.725071      3.038271
  H      -5.280779     -1.482727      5.357301
  H      -7.912696     -6.427531      6.256840
  H      -9.876599     -7.969271      6.256374
  H     -11.105637     -8.435998      4.111097
  H      -8.428405     -5.814567      2.002818
  H      -1.902639     -3.555973      5.909059
  H      -1.848396     -5.933231      7.829649
  H      -1.970812     -4.194667      8.254547
  H      -3.896338     -3.165486      8.471940
  H       0.100735     -4.331879      4.028955
  H       2.581684     -4.184830      4.002321
  H       3.873481     -4.325092      6.162681
  H       0.193539     -4.736991      8.338257
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.990196469532
  N      -3.199905     -4.139342      2.614226
  C      -2.850212     -5.053742      1.537035
  C      -2.284829     -6.325923      2.135664
  N      -3.191835     -6.797611      3.225287
  C      -4.384866     -7.497681      2.667384
  C      -5.590243     -7.193306      3.531609
  N      -5.566631     -5.770084      3.803106
  Mo     -3.830658     -4.936019      4.350034
  N      -2.053834     -5.469535      5.087009
  C      -1.529281     -6.820485      5.035201
  C      -2.466303     -7.671475      4.189506
  H      -1.473747     -7.259522      6.048549
  H      -0.501979     -6.813367      4.628194
  H      -3.226414     -8.135967      4.828508
  H      -1.927060     -8.458780      3.636867
  H      -6.505166     -7.471637      2.988800
  H      -5.582037     -7.790980      4.465663
  H      -4.558618     -7.111500      1.655027
  H      -4.175947     -8.576523      2.600347
  H      -2.091616     -4.613382      0.871901
  H      -3.736010     -5.283573      0.910655
  H      -1.307100     -6.117427      2.587216
  H      -2.169227     -7.126443      1.386476
  C      -3.052967     -2.707169      2.343610
  C      -4.079070     -2.240040      1.253370
  C      -3.947727     -0.809495      0.846265
  S      -3.576398     -0.298940     -0.675376
  C      -4.134276      0.249740      1.886799
  O      -4.322463      0.012353      3.070286
  C      -1.617537     -2.327258      2.020779
  C      -1.076205     -2.382572      0.726726
  C       0.258451     -2.040107      0.497677
  C       1.080343     -1.626528      1.548791
  C       0.522146     -1.557809      2.820214
  F       1.299644     -1.140164      3.854211
  C      -0.799991     -1.898127      3.075020
  C      -6.833743     -5.069124      4.193657
  C      -7.051086     -3.781864      3.360664
  C      -6.738044     -2.478356      4.070474
  S      -7.752279     -1.150696      3.944106
  C      -5.552057     -2.373923      4.815908
  O      -4.671398     -3.346308      4.832551
  C      -8.028971     -5.997399      4.150754
  C      -8.433704     -6.637235      5.329600
  C      -9.525570     -7.508880      5.325675
  C     -10.228971     -7.762652      4.146411
  C      -9.809350     -7.117871      2.987072
  F     -10.483567     -7.353682      1.827912
  C      -8.732647     -6.242642      2.962380
  C      -1.556855     -4.605358      6.141085
  C      -2.229038     -4.987983      7.505123
  C      -3.713054     -5.031750      7.361232
  S      -4.488639     -6.343142      6.586480
  C      -4.470512     -3.910092      7.898649
  O      -5.682627     -3.713956      7.782613
  C      -0.033705     -4.557435      6.160840
  C       0.656654     -4.390056      4.951229
  C       2.046869     -4.298922      4.929355
  C       2.785096     -4.386694      6.113438
  C       2.083706     -4.563275      7.298426
  F       2.778686     -4.656103      8.464224
  C       0.695510     -4.649922      7.351306
  H      -3.313594     -2.171124      3.262059
  H      -5.076051     -2.397101      1.692594
  H      -3.992127     -2.866463      0.356395
  H      -4.068694      1.288912      1.490959
  H      -1.705763     -2.654453     -0.120615
  H       0.662227     -2.081336     -0.514675
  H       2.121001     -1.343936      1.392000
  H      -1.190445     -1.818547      4.090764
  H      -6.716909     -4.779133      5.252447
  H      -6.438457     -3.853097      2.444583
  H      -8.095391     -3.717228      3.034544
  H      -5.279530     -1.476326      5.371426
  H      -7.883547     -6.442653      6.251824
  H      -9.837431     -7.993359      6.251769
  H     -11.086624     -8.434171      4.117210
  H      -8.457161     -5.761345      2.022975
  H      -1.901815     -3.577729      5.914873
  H      -1.831814     -5.963712      7.824912
  H      -1.943818     -4.231164      8.252728
  H      -3.828204     -3.144542      8.405552
  H       0.088120     -4.318296      4.023506
  H       2.564751     -4.149357      3.981186
  H       3.872424     -4.318663      6.125091
  H       0.214899     -4.787680      8.318761
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.991112205196
  N      -3.201195     -4.132427      2.610586
  C      -2.860431     -5.045782      1.532124
  C      -2.293817     -6.318775      2.127228
  N      -3.197305     -6.796578      3.214185
  C      -4.396203     -7.486926      2.662316
  C      -5.586726     -7.187403      3.547013
  N      -5.566283     -5.761989      3.798842
  Mo     -3.823963     -4.937507      4.346975
  N      -2.043324     -5.479642      5.071206
  C      -1.527101     -6.832266      5.014499
  C      -2.476672     -7.674596      4.175007
  H      -1.463780     -7.275812      6.025421
  H      -0.503201     -6.830933      4.598597
  H      -3.239149     -8.128693      4.818601
  H      -1.948661     -8.470694      3.623713
  H      -6.508795     -7.483199      3.025913
  H      -5.553060     -7.775178      4.486621
  H      -4.580650     -7.088387      1.656792
  H      -4.192872     -8.565999      2.580113
  H      -2.104705     -4.611037      0.859247
  H      -3.749946     -5.272901      0.909859
  H      -1.317595     -6.110449      2.581611
  H      -2.173452     -7.113951      1.372910
  C      -3.074095     -2.702856      2.333047
  C      -4.079269     -2.256273      1.212950
  C      -3.941899     -0.833438      0.785483
  S      -3.512852     -0.344552     -0.726226
  C      -4.184292      0.239155      1.799584
  O      -4.437429      0.017614      2.972869
  C      -1.633944     -2.308671      2.047301
  C      -1.051422     -2.381681      0.773172
  C       0.288795     -2.041355      0.582713
  C       1.075441     -1.612963      1.653088
  C       0.477367     -1.528059      2.904511
  F       1.221982     -1.100197      3.958210
  C      -0.851113     -1.866862      3.121517
  C      -6.826416     -5.063305      4.206690
  C      -7.042073     -3.775926      3.377514
  C      -6.728748     -2.477345      4.090484
  S      -7.735574     -1.145145      3.956804
  C      -5.543433     -2.376522      4.837116
  O      -4.663063     -3.340639      4.852042
  C      -8.025971     -5.988018      4.169267
  C      -8.413827     -6.644274      5.343810
  C      -9.500136     -7.520625      5.341673
  C     -10.214896     -7.763539      4.168178
  C      -9.812406     -7.102920      3.012626
  F     -10.497265     -7.328788      1.858410
  C      -8.741127     -6.221664      2.986405
  C      -1.544302     -4.618522      6.123218
  C      -2.221047     -4.983738      7.489224
  C      -3.704806     -5.024800      7.340401
  S      -4.482590     -6.337428      6.576190
  C      -4.460057     -3.874297      7.814808
  O      -5.676868     -3.702636      7.720040
  C      -0.020261     -4.574645      6.146414
  C       0.670469     -4.404785      4.938417
  C       2.059859     -4.316292      4.917611
  C       2.796717     -4.411206      6.100448
  C       2.095252     -4.592911      7.284023
  F       2.789519     -4.693705      8.449324
  C       0.707487     -4.675100      7.336124
  H      -3.368342     -2.168068      3.241844
  H      -5.084089     -2.405970      1.636074
  H      -3.975530     -2.900684      0.330898
  H      -4.115943      1.272064      1.388046
  H      -1.653380     -2.666684     -0.089398
  H       0.725226     -2.096539     -0.415198
  H       2.120753     -1.332819      1.526295
  H      -1.272537     -1.779005      4.123855
  H      -6.699747     -4.779223      5.266188
  H      -6.428665     -3.843136      2.461977
  H      -8.084923     -3.709848      3.047256
  H      -5.275355     -1.480660      5.399620
  H      -7.853846     -6.458188      6.261820
  H      -9.799546     -8.017300      6.265308
  H     -11.069131     -8.439321      4.140466
  H      -8.477819     -5.728083      2.050289
  H      -1.886279     -3.590145      5.890466
  H      -1.828071     -5.954075      7.829093
  H      -1.936590     -4.216365      8.225833
  H      -3.821920     -3.100938      8.314720
  H       0.102745     -4.330335      4.011078
  H       2.578173     -4.161454      3.970584
  H       3.884068     -4.345105      6.112594
  H       0.225115     -4.816321      8.302099
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.991493000850
  N      -3.209864     -4.136004      2.602804
  C      -2.876975     -5.051639      1.523795
  C      -2.307569     -6.322986      2.120859
  N      -3.206915     -6.796956      3.211553
  C      -4.408988     -7.485217      2.665817
  C      -5.588246     -7.185471      3.565273
  N      -5.568439     -5.756426      3.797459
  Mo     -3.823686     -4.936146      4.341787
  N      -2.041842     -5.479540      5.053583
  C      -1.526597     -6.833156      4.999254
  C      -2.486769     -7.675339      4.171284
  H      -1.451974     -7.273912      6.010539
  H      -0.506918     -6.835360      4.572570
  H      -3.247265     -8.120068      4.823708
  H      -1.967512     -8.479817      3.623381
  H      -6.516704     -7.497397      3.064445
  H      -5.531926     -7.759716      4.512156
  H      -4.604706     -7.080274      1.665062
  H      -4.210149     -8.564733      2.574887
  H      -2.124185     -4.623028      0.843569
  H      -3.770600     -5.278615      0.907194
  H      -1.330103     -6.110418      2.570587
  H      -2.185940     -7.118117      1.366285
  C      -3.088112     -2.707781      2.318618
  C      -4.068359     -2.267952      1.172458
  C      -3.934406     -0.839465      0.764902
  S      -3.458049     -0.326604     -0.724533
  C      -4.228647      0.211429      1.785065
  O      -4.503971     -0.033027      2.949452
  C      -1.640570     -2.307888      2.074253
  C      -1.013862     -2.397155      0.822468
  C       0.332067     -2.057382      0.675112
  C       1.079916     -1.612633      1.766393
  C       0.438543     -1.511922      2.994999
  F       1.144501     -1.067931      4.068623
  C      -0.896117     -1.851575      3.169732
  C      -6.825128     -5.058267      4.210762
  C      -7.038598     -3.772907      3.375933
  C      -6.725528     -2.475441      4.087889
  S      -7.728797     -1.140863      3.947059
  C      -5.540196     -2.375762      4.836026
  O      -4.659057     -3.334873      4.855530
  C      -8.025851     -5.983382      4.177096
  C      -8.414446     -6.632996      5.355050
  C      -9.498337     -7.512151      5.356647
  C     -10.209064     -7.765618      4.182819
  C      -9.805318     -7.112931      3.023201
  F     -10.484890     -7.350075      1.868291
  C      -8.735856     -6.228752      2.993535
  C      -1.537097     -4.613850      6.098352
  C      -2.209712     -4.970285      7.469251
  C      -3.692804     -5.003136      7.318209
  S      -4.478547     -6.318974      6.568776
  C      -4.447341     -3.849266      7.784138
  O      -5.666431     -3.687755      7.698843
  C      -0.012041     -4.571229      6.116275
  C       0.671474     -4.400397      4.904154
  C       2.061289     -4.320600      4.874286
  C       2.804946     -4.421449      6.052289
  C       2.110601     -4.601915      7.240464
  F       2.811671     -4.709230      8.401077
  C       0.722598     -4.678157      7.301075
  H      -3.411739     -2.172735      3.217413
  H      -5.082009     -2.426116      1.571676
  H      -3.938096     -2.907423      0.290576
  H      -4.134776      1.252672      1.398929
  H      -1.584488     -2.694409     -0.057190
  H       0.803537     -2.125397     -0.306209
  H       2.128936     -1.332339      1.672521
  H      -1.352167     -1.752994      4.156224
  H      -6.698449     -4.771898      5.269967
  H      -6.419965     -3.841501      2.463911
  H      -8.079126     -3.706612      3.038885
  H      -5.281523     -1.477277      5.400410
  H      -7.858316     -6.437964      6.273897
  H      -9.799118     -8.002773      6.283344
  H     -11.061282     -8.444500      4.157756
  H      -8.470010     -5.743273      2.053805
  H      -1.879173     -3.586350      5.861933
  H      -1.823402     -5.941031      7.815175
  H      -1.920648     -4.199819      8.201455
  H      -3.808651     -3.066066      8.268311
  H       0.097924     -4.320660      3.980458
  H       2.574648     -4.168279      3.923811
  H       3.892973     -4.361187      6.057447
  H       0.245501     -4.819829      8.269744
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.991587681119
  N      -3.228413     -4.140529      2.599702
  C      -2.906265     -5.057125      1.517264
  C      -2.328238     -6.325732      2.113601
  N      -3.218391     -6.795695      3.212044
  C      -4.423024     -7.484872      2.674297
  C      -5.588324     -7.186983      3.592658
  N      -5.571548     -5.752933      3.802667
  Mo     -3.824928     -4.935147      4.342143
  N      -2.040489     -5.477173      5.032545
  C      -1.520521     -6.830114      4.978285
  C      -2.493270     -7.674684      4.166811
  H      -1.426162     -7.267567      5.989151
  H      -0.507872     -6.831642      4.534474
  H      -3.247228     -8.111123      4.832297
  H      -1.984119     -8.486967      3.620548
  H      -6.523960     -7.520297      3.119231
  H      -5.500174     -7.743715      4.547524
  H      -4.635679     -7.070647      1.680916
  H      -4.227529     -8.564152      2.570547
  H      -2.159774     -4.633337      0.827077
  H      -3.806304     -5.284514      0.910034
  H      -1.347721     -6.104588      2.552568
  H      -2.206275     -7.120585      1.358307
  C      -3.105618     -2.713063      2.307036
  C      -4.043025     -2.279677      1.122500
  C      -3.894561     -0.847292      0.733388
  S      -3.322297     -0.320745     -0.717696
  C      -4.253197      0.186283      1.746646
  O      -4.649849     -0.076897      2.872894
  C      -1.648793     -2.312631      2.115466
  C      -0.969034     -2.424247      0.893433
  C       0.382987     -2.087029      0.799396
  C       1.082632     -1.620329      1.913829
  C       0.388078     -1.494451      3.111074
  F       1.045744     -1.028157      4.205823
  C      -0.953302     -1.832820      3.233523
  C      -6.826073     -5.056229      4.220139
  C      -7.036287     -3.770780      3.380459
  C      -6.727496     -2.476395      4.096759
  S      -7.727935     -1.139699      3.952100
  C      -5.541525     -2.378640      4.846954
  O      -4.656559     -3.330471      4.870865
  C      -8.028317     -5.980817      4.184268
  C      -8.426875     -6.619504      5.365182
  C      -9.511268     -7.498732      5.366095
  C     -10.211956     -7.763247      4.187949
  C      -9.798441     -7.121805      3.025116
  F     -10.467296     -7.369760      1.866233
  C      -8.727367     -6.238053      2.996452
  C      -1.526821     -4.605248      6.068181
  C      -2.188723     -4.957679      7.446194
  C      -3.671194     -4.979573      7.295451
  S      -4.468453     -6.298943      6.563160
  C      -4.425921     -3.831306      7.774043
  O      -5.647147     -3.677870      7.696524
  C      -0.000792     -4.563270      6.074357
  C       0.669526     -4.391820      4.854385
  C       2.059855     -4.320573      4.808622
  C       2.816080     -4.427531      5.978622
  C       2.134690     -4.606746      7.175001
  F       2.847960     -4.719511      8.327680
  C       0.746453     -4.677498      7.250689
  H      -3.466407     -2.172578      3.188108
  H      -5.071205     -2.435726      1.485792
  H      -3.879599     -2.918135      0.245771
  H      -4.183034      1.232667      1.367462
  H      -1.500612     -2.736508     -0.005581
  H       0.897202     -2.173647     -0.159173
  H       2.135363     -1.341800      1.860619
  H      -1.452159     -1.716152      4.197734
  H      -6.704838     -4.768550      5.279983
  H      -6.405907     -3.838078      2.476078
  H      -8.072561     -3.705203      3.030600
  H      -5.299217     -1.476131      5.413792
  H      -7.879875     -6.415018      6.287898
  H      -9.820060     -7.980848      6.295004
  H     -11.064076     -8.442890      4.162024
  H      -8.452287     -5.763480      2.053458
  H      -1.870567     -3.578985      5.831407
  H      -1.810333     -5.931514      7.791697
  H      -1.891681     -4.187751      8.176763
  H      -3.785980     -3.036538      8.238075
  H       0.085528     -4.305673      3.937306
  H       2.563662     -4.170944      3.852178
  H       3.904815     -4.372918      5.971635
  H       0.279335     -4.818962      8.224552
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.991852879960
  N      -3.228627     -4.143445      2.609934
  C      -2.905546     -5.059631      1.526573
  C      -2.323443     -6.327405      2.120977
  N      -3.211903     -6.798053      3.221183
  C      -4.415433     -7.489376      2.682579
  C      -5.583327     -7.191666      3.597924
  N      -5.566759     -5.757312      3.811640
  Mo     -3.820449     -4.938006      4.353489
  N      -2.035591     -5.480436      5.041836
  C      -1.512856     -6.832132      4.985415
  C      -2.483797     -7.677677      4.173733
  H      -1.416494     -7.269742      5.995939
  H      -0.500790     -6.830092      4.540483
  H      -3.236177     -8.117046      4.839072
  H      -1.973554     -8.487298      3.624982
  H      -6.517813     -7.522970      3.122150
  H      -5.497122     -7.749679      4.552137
  H      -4.627437     -7.074816      1.689199
  H      -4.217735     -8.568018      2.578839
  H      -2.161479     -4.632649      0.835925
  H      -3.806190     -5.289083      0.921243
  H      -1.342215     -6.103912      2.557194
  H      -2.202555     -7.122865      1.366391
  C      -3.110971     -2.714423      2.312885
  C      -4.051133     -2.295827      1.126956
  C      -3.903559     -0.866401      0.723957
  S      -3.324614     -0.355708     -0.730739
  C      -4.275223      0.178847      1.720727
  O      -4.651045     -0.069823      2.857818
  C      -1.659561     -2.302832      2.108629
  C      -0.986324     -2.423049      0.883662
  C       0.359484     -2.064799      0.774980
  C       1.057932     -1.565759      1.876532
  C       0.368103     -1.428823      3.075390
  F       1.023646     -0.929432      4.156519
  C      -0.966398     -1.788301      3.212625
  C      -6.823275     -5.057926      4.221647
  C      -7.027744     -3.769519      3.384687
  C      -6.723547     -2.477058      4.107472
  S      -7.724098     -1.140689      3.967195
  C      -5.538370     -2.380539      4.859798
  O      -4.652073     -3.333348      4.883654
  C      -8.027923     -5.977643      4.175170
  C      -8.440114     -6.614299      5.352702
  C      -9.530652     -7.486535      5.344240
  C     -10.224719     -7.744408      4.160406
  C      -9.798561     -7.103405      3.001687
  F     -10.462162     -7.343462      1.837983
  C      -8.721094     -6.227259      2.982181
  C      -1.519318     -4.610681      6.078865
  C      -2.180506     -4.965350      7.456534
  C      -3.663773     -4.985633      7.308709
  S      -4.461954     -6.304010      6.572707
  C      -4.416758     -3.841957      7.802283
  O      -5.637765     -3.684456      7.728281
  C       0.006502     -4.577757      6.084219
  C       0.679917     -4.423421      4.863371
  C       2.071098     -4.360689      4.819571
  C       2.824847     -4.461542      5.992139
  C       2.140222     -4.625504      7.188817
  F       2.850800     -4.731062      8.343848
  C       0.751353     -4.687025      7.262664
  H      -3.472240     -2.168677      3.190223
  H      -5.078893     -2.451990      1.491724
  H      -3.885438     -2.940544      0.255288
  H      -4.171595      1.222180      1.341559
  H      -1.518732     -2.757337     -0.006915
  H       0.869054     -2.159088     -0.185261
  H       2.105193     -1.270080      1.811559
  H      -1.462110     -1.660058      4.176787
  H      -6.708876     -4.772416      5.282659
  H      -6.389806     -3.834680      2.485352
  H      -8.061695     -3.703514      3.027792
  H      -5.298318     -1.477980      5.426801
  H      -7.898265     -6.415420      6.279476
  H      -9.849109     -7.968439      6.269856
  H     -11.081313     -8.417911      4.127212
  H      -8.436813     -5.752094      2.042127
  H      -1.858565     -3.582838      5.844268
  H      -1.803208     -5.941464      7.796684
  H      -1.881012     -4.199023      8.189629
  H      -3.775859     -3.055661      8.278878
  H       0.098130     -4.343081      3.944636
  H       2.577665     -4.223315      3.862918
  H       3.913814     -4.413774      5.986706
  H       0.281799     -4.816221      8.237104
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.991873255144
  N      -3.255562     -4.146275      2.602912
  C      -2.931966     -5.062693      1.519625
  C      -2.341533     -6.327675      2.111412
  N      -3.219599     -6.800402      3.219418
  C      -4.422951     -7.500663      2.690657
  C      -5.589702     -7.204142      3.607742
  N      -5.578563     -5.769115      3.819177
  Mo     -3.831776     -4.939120      4.353193
  N      -2.038770     -5.470374      5.029814
  C      -1.507633     -6.818474      4.971992
  C      -2.477898     -7.672815      4.168841
  H      -1.401751     -7.252430      5.983195
  H      -0.498736     -6.809731      4.520322
  H      -3.222997     -8.116303      4.839711
  H      -1.966323     -8.478969      3.616643
  H      -6.524234     -7.537583      3.134995
  H      -5.499405     -7.760317      4.562684
  H      -4.640649     -7.091532      1.696172
  H      -4.218053     -8.578081      2.591331
  H      -2.191797     -4.632134      0.827309
  H      -3.833597     -5.295665      0.917212
  H      -1.358166     -6.099917      2.540534
  H      -2.224114     -7.125325      1.358895
  C      -3.113397     -2.717434      2.312921
  C      -4.027826     -2.278912      1.114863
  C      -3.853051     -0.848858      0.722443
  S      -3.237165     -0.338964     -0.717589
  C      -4.237923      0.198481      1.713195
  O      -4.624171     -0.049683      2.846893
  C      -1.652837     -2.328818      2.136527
  C      -0.957483     -2.460551      0.924976
  C       0.395760     -2.123681      0.842921
  C       1.080583     -1.636093      1.958253
  C       0.369792     -1.489296      3.143529
  F       1.011656     -0.999475      4.236959
  C      -0.972969     -1.826283      3.254172
  C      -6.837063     -5.069844      4.225541
  C      -7.043951     -3.780636      3.391371
  C      -6.747434     -2.487101      4.116629
  S      -7.756372     -1.157435      3.986773
  C      -5.559495     -2.383871      4.864536
  O      -4.667597     -3.333834      4.886289
  C      -8.040938     -5.989002      4.175944
  C      -8.457480     -6.625376      5.352202
  C      -9.550289     -7.495146      5.340311
  C     -10.242762     -7.749753      4.154805
  C      -9.812430     -7.108133      2.997907
  F     -10.475657     -7.344068      1.833031
  C      -8.733016     -6.234879      2.981557
  C      -1.521403     -4.593696      6.061910
  C      -2.168554     -4.956139      7.443645
  C      -3.654857     -4.987926      7.313183
  S      -4.454383     -6.307151      6.577444
  C      -4.405428     -3.845566      7.815947
  O      -5.626740     -3.686651      7.754738
  C       0.003263     -4.544746      6.050074
  C       0.662650     -4.375892      4.823274
  C       2.052586     -4.298118      4.766091
  C       2.819297     -4.396713      5.930744
  C       2.148165     -4.571894      7.133333
  F       2.871449     -4.673587      8.280759
  C       0.760910     -4.648836      7.220792
  H      -3.479599     -2.169588      3.186631
  H      -5.063703     -2.425813      1.459429
  H      -3.854351     -2.918160      0.240741
  H      -4.094680      1.241676      1.347886
  H      -1.477631     -2.784941      0.023721
  H       0.922596     -2.225659     -0.107102
  H       2.133503     -1.357513      1.914069
  H      -1.485309     -1.690817      4.208389
  H      -6.723674     -4.784940      5.286590
  H      -6.402157     -3.842616      2.494568
  H      -8.077232     -3.719427      3.031547
  H      -5.321064     -1.479344      5.428586
  H      -7.916185     -6.429863      6.279842
  H      -9.871570     -7.977828      6.264457
  H     -11.101087     -8.420760      4.119027
  H      -8.446189     -5.758296      2.042928
  H      -1.871858     -3.569028      5.830245
  H      -1.779184     -5.930019      7.776832
  H      -1.868198     -4.189726      8.175758
  H      -3.761830     -3.066224      8.299832
  H       0.070754     -4.295853      3.910992
  H       2.548253     -4.153040      3.804991
  H       3.907551     -4.338216      5.914728
  H       0.302362     -4.786954      8.199299
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.992057230740
  N      -3.253771     -4.157719      2.601679
  C      -2.934057     -5.077942      1.520332
  C      -2.343893     -6.342188      2.114289
  N      -3.219648     -6.809583      3.226687
  C      -4.426103     -7.509545      2.704093
  C      -5.590498     -7.205411      3.621954
  N      -5.574454     -5.769582      3.824898
  Mo     -3.824529     -4.942699      4.356368
  N      -2.031471     -5.476869      5.028700
  C      -1.502955     -6.825977      4.973864
  C      -2.477226     -7.680802      4.176548
  H      -1.394442     -7.256317      5.986290
  H      -0.495542     -6.820570      4.518958
  H      -3.221642     -8.120356      4.850821
  H      -1.969306     -8.489702      3.625107
  H      -6.527151     -7.538101      3.152852
  H      -5.499605     -7.756490      4.579857
  H      -4.645006     -7.104306      1.708245
  H      -4.223494     -8.587703      2.609336
  H      -2.195745     -4.650698      0.824485
  H      -3.838076     -5.311659      0.921877
  H      -1.358812     -6.114670      2.539543
  H      -2.230646     -7.142938      1.364541
  C      -3.117738     -2.728908      2.307908
  C      -4.031675     -2.299182      1.106149
  C      -3.883998     -0.861615      0.730769
  S      -3.262660     -0.321601     -0.695966
  C      -4.299449      0.164037      1.731078
  O      -4.705546     -0.108591      2.852168
  C      -1.659518     -2.325995      2.142146
  C      -0.948057     -2.465793      0.940880
  C       0.401355     -2.112034      0.869842
  C       1.066257     -1.598617      1.985482
  C       0.339793     -1.444849      3.160080
  F       0.961844     -0.930716      4.253661
  C      -0.999267     -1.799001      3.260125
  C      -6.830129     -5.061976      4.221714
  C      -7.024004     -3.773005      3.383518
  C      -6.728120     -2.479869      4.109257
  S      -7.734971     -1.149176      3.979076
  C      -5.542212     -2.378727      4.860925
  O      -4.653323     -3.330974      4.887515
  C      -8.038806     -5.974657      4.166609
  C      -8.469067     -6.602948      5.342151
  C      -9.566503     -7.466630      5.325049
  C     -10.249425     -7.724003      4.134831
  C      -9.804460     -7.091816      2.978384
  F     -10.457616     -7.331456      1.808656
  C      -8.720401     -6.224540      2.967138
  C      -1.509387     -4.598484      6.057406
  C      -2.154188     -4.955538      7.441172
  C      -3.641299     -4.983589      7.315690
  S      -4.446892     -6.301369      6.583649
  C      -4.386227     -3.836562      7.816199
  O      -5.606255     -3.670102      7.753032
  C       0.015362     -4.554294      6.041707
  C       0.673525     -4.397275      4.812719
  C       2.063538     -4.324839      4.753207
  C       2.831507     -4.416387      5.917459
  C       2.161547     -4.579400      7.122226
  F       2.886092     -4.674090      8.269399
  C       0.774315     -4.651295      7.212095
  H      -3.494569     -2.183319      3.178804
  H      -5.066762     -2.470589      1.441410
  H      -3.838803     -2.925594      0.226923
  H      -4.192405      1.214729      1.375277
  H      -1.453024     -2.808033      0.037832
  H       0.940643     -2.220118     -0.072440
  H       2.115755     -1.306492      1.949467
  H      -1.524562     -1.657103      4.206255
  H      -6.720872     -4.775243      5.282797
  H      -6.373788     -3.839131      2.493087
  H      -8.053567     -3.708347      3.014330
  H      -5.303864     -1.473353      5.423977
  H      -7.935175     -6.405578      6.273615
  H      -9.898906     -7.942390      6.248801
  H     -11.110986     -8.390524      4.094878
  H      -8.421640     -5.755735      2.028446
  H      -1.857342     -3.573402      5.823432
  H      -1.766503     -5.929756      7.775381
  H      -1.849996     -4.188469      8.170832
  H      -3.738139     -3.057654      8.294541
  H       0.080780     -4.322854      3.900558
  H       2.558517     -4.189642      3.790393
  H       3.919884     -4.361808      5.899447
  H       0.316637     -4.780142      8.192194
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.992153327790
  N      -3.274019     -4.161141      2.600709
  C      -2.962172     -5.081368      1.517057
  C      -2.363440     -6.343533      2.107268
  N      -3.228193     -6.810511      3.228061
  C      -4.436587     -7.514986      2.716134
  C      -5.593895     -7.209945      3.642683
  N      -5.578499     -5.773131      3.836055
  Mo     -3.827335     -4.943072      4.360441
  N      -2.030360     -5.474476      5.017822
  C      -1.497550     -6.821879      4.960219
  C      -2.476627     -7.679783      4.172335
  H      -1.377740     -7.250399      5.972047
  H      -0.494348     -6.813899      4.496014
  H      -3.214617     -8.119649      4.853471
  H      -1.971979     -8.488638      3.617759
  H      -6.534129     -7.548006      3.184286
  H      -5.491794     -7.754549      4.603247
  H      -4.665011     -7.112416      1.721316
  H      -4.232318     -8.592940      2.622336
  H      -2.230972     -4.653996      0.814124
  H      -3.871580     -5.316947      0.927435
  H      -1.375019     -6.112311      2.522646
  H      -2.255141     -7.145279      1.357832
  C      -3.130428     -2.732561      2.306394
  C      -4.019866     -2.303532      1.087043
  C      -3.846810     -0.869693      0.707563
  S      -3.167733     -0.347326     -0.699518
  C      -4.271585      0.165345      1.692300
  O      -4.719318     -0.096845      2.800363
  C      -1.669721     -2.328421      2.165339
  C      -0.933027     -2.480427      0.980975
  C       0.416018     -2.121456      0.933507
  C       1.054973     -1.588674      2.055160
  C       0.303115     -1.420713      3.211521
  F       0.899280     -0.888608      4.310773
  C      -1.035993     -1.780418      3.288461
  C      -6.832638     -5.065422      4.230968
  C      -7.021250     -3.773891      3.394372
  C      -6.732387     -2.484727      4.128066
  S      -7.745858     -1.158501      4.008134
  C      -5.544365     -2.381628      4.876583
  O      -4.652950     -3.330197      4.900860
  C      -8.042705     -5.976504      4.168659
  C      -8.483805     -6.601428      5.341811
  C      -9.582147     -7.463707      5.317512
  C     -10.254554     -7.723880      4.122050
  C      -9.798000     -7.096366      2.967585
  F     -10.439947     -7.339668      1.792485
  C      -8.712797     -6.230436      2.963576
  C      -1.503351     -4.594916      6.043791
  C      -2.139077     -4.952765      7.431038
  C      -3.626654     -4.980850      7.313184
  S      -4.435973     -6.298959      6.585827
  C      -4.370291     -3.836423      7.820644
  O      -5.590910     -3.671913      7.764464
  C       0.021416     -4.549953      6.019177
  C       0.672987     -4.407156      4.784981
  C       2.062677     -4.336957      4.717480
  C       2.836707     -4.415492      5.878572
  C       2.173287     -4.564970      7.088659
  F       2.903839     -4.647144      8.232981
  C       0.786552     -4.635719      7.186405
  H      -3.522863     -2.184359      3.168751
  H      -5.062592     -2.461933      1.404786
  H      -3.817127     -2.936167      0.214470
  H      -4.145774      1.213058      1.333652
  H      -1.417539     -2.834597      0.071262
  H       0.975487     -2.239784      0.004236
  H       2.103876     -1.292633      2.037155
  H      -1.582200     -1.626907      4.220934
  H      -6.726660     -4.780890      5.293331
  H      -6.361816     -3.836146      2.510423
  H      -8.047283     -3.709480      3.015988
  H      -5.310716     -1.475718      5.441149
  H      -7.958626     -6.401848      6.277796
  H      -9.923575     -7.936117      6.239743
  H     -11.116548     -8.389559      4.076421
  H      -8.403906     -5.766190      2.025932
  H      -1.853587     -3.570335      5.811248
  H      -1.749724     -5.927335      7.762319
  H      -1.831741     -4.186158      8.160049
  H      -3.720746     -3.056816      8.296145
  H       0.075600     -4.342983      3.875026
  H       2.552879     -4.213615      3.750593
  H       3.925060     -4.361841      5.854091
  H       0.333921     -4.754130      8.170124
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.992250301140
  N      -3.299460     -4.172795      2.599376
  C      -2.997180     -5.094823      1.514544
  C      -2.386460     -6.353267      2.100806
  N      -3.235172     -6.818650      3.234608
  C      -4.446092     -7.531581      2.739788
  C      -5.596579     -7.221503      3.673411
  N      -5.580989     -5.783516      3.854953
  Mo     -3.827619     -4.947533      4.368154
  N      -2.024068     -5.472824      5.006627
  C      -1.485120     -6.817682      4.946618
  C      -2.468882     -7.682182      4.172425
  H      -1.351049     -7.241935      5.958377
  H      -0.487401     -6.806186      4.470932
  H      -3.197391     -8.123502      4.862783
  H      -1.967152     -8.489819      3.613545
  H      -6.539952     -7.562853      3.224376
  H      -5.486592     -7.759047      4.637154
  H      -4.684864     -7.138735      1.743490
  H      -4.238057     -8.609406      2.653981
  H      -2.276334     -4.666766      0.801753
  H      -3.913499     -5.334942      0.937505
  H      -1.393308     -6.117448      2.502039
  H      -2.286586     -7.158206      1.353732
  C      -3.143402     -2.744885      2.307210
  C      -4.008358     -2.313427      1.072398
  C      -3.822917     -0.878403      0.702231
  S      -3.097550     -0.354278     -0.681189
  C      -4.281826      0.153911      1.673234
  O      -4.762769     -0.111620      2.766769
  C      -1.679992     -2.341900      2.194773
  C      -0.911454     -2.518471      1.034309
  C       0.437503     -2.156706      1.015034
  C       1.045185     -1.596900      2.140939
  C       0.262319     -1.405270      3.272550
  F       0.827532     -0.849371      4.376217
  C      -1.077632     -1.766437      3.321252
  C      -6.833564     -5.069105      4.237908
  C      -7.007217     -3.774701      3.401257
  C      -6.729368     -2.489540      4.144841
  S      -7.753158     -1.170710      4.039497
  C      -5.541018     -2.384525      4.893090
  O      -4.647708     -3.331172      4.916007
  C      -8.049545     -5.971162      4.160722
  C      -8.514355     -6.589194      5.328104
  C      -9.619375     -7.442375      5.288528
  C     -10.275020     -7.699967      4.083386
  C      -9.795000     -7.079202      2.934763
  F     -10.420556     -7.319893      1.750331
  C      -8.702768     -6.222519      2.945862
  C      -1.491494     -4.589922      6.028246
  C      -2.112038     -4.951708      7.420334
  C      -3.601082     -4.982769      7.317695
  S      -4.415978     -6.300319      6.595141
  C      -4.340585     -3.839868      7.834409
  O      -5.561235     -3.673577      7.787726
  C       0.032645     -4.536887      5.987495
  C       0.672329     -4.401571      4.746229
  C       2.060933     -4.324123      4.666143
  C       2.845626     -4.386467      5.820970
  C       2.193839     -4.527539      7.038287
  F       2.934946     -4.592907      8.176888
  C       0.808611     -4.606221      7.148725
  H      -3.550963     -2.195281      3.161613
  H      -5.057542     -2.472553      1.368046
  H      -3.787301     -2.941861      0.201235
  H      -4.148633      1.202753      1.320837
  H      -1.370160     -2.892789      0.119314
  H       1.022055     -2.294273      0.104036
  H       2.093889     -1.299813      2.144821
  H      -1.649499     -1.592946      4.234594
  H      -6.735913     -4.786108      5.301842
  H      -6.331774     -3.834816      2.529303
  H      -8.026720     -3.709216      3.006060
  H      -5.310760     -1.478784      5.459487
  H      -8.002728     -6.391857      6.271959
  H      -9.979260     -7.909523      6.206379
  H     -11.141852     -8.358346      4.025863
  H      -8.374731     -5.763358      2.012223
  H      -1.848932     -3.567220      5.798766
  H      -1.716627     -5.926006      7.745401
  H      -1.800541     -4.185985      8.148403
  H      -3.687065     -3.062690      8.308616
  H       0.066728     -4.348229      3.841017
  H       2.542215     -4.207855      3.693925
  H       3.933358     -4.326716      5.786256
  H       0.365241     -4.717863      8.137381
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.992359428852
  N      -3.341557     -4.189108      2.595807
  C      -3.060515     -5.115532      1.509259
  C      -2.427706     -6.367039      2.087381
  N      -3.246983     -6.830413      3.243832
  C      -4.461256     -7.559500      2.779930
  C      -5.601456     -7.238592      3.722941
  N      -5.585163     -5.799223      3.884661
  Mo     -3.829383     -4.952506      4.378697
  N      -2.014952     -5.466295      4.989659
  C      -1.465299     -6.806612      4.923496
  C      -2.454494     -7.682598      4.170411
  H      -1.308587     -7.225292      5.934240
  H      -0.476270     -6.788293      4.430321
  H      -3.166306     -8.128422      4.875077
  H      -1.955524     -8.486656      3.603997
  H      -6.549208     -7.583914      3.286491
  H      -5.483033     -7.765349      4.691681
  H      -4.716542     -7.189431      1.779011
  H      -4.246120     -8.637249      2.713416
  H      -2.361123     -4.687300      0.776357
  H      -3.990308     -5.364683      0.957984
  H      -1.426259     -6.123908      2.462949
  H      -2.343346     -7.177138      1.344068
  C      -3.160736     -2.762645      2.310605
  C      -3.998163     -2.320277      1.062199
  C      -3.789599     -0.885288      0.704265
  S      -3.007443     -0.363651     -0.649085
  C      -4.270446      0.145980      1.664551
  O      -4.776785     -0.121999      2.746183
  C      -1.693405     -2.366307      2.229373
  C      -0.888060     -2.580301      1.100472
  C       0.460824     -2.218178      1.112411
  C       1.033362     -1.622713      2.238534
  C       0.215225     -1.395363      3.337831
  F       0.746267     -0.811014      4.443709
  C      -1.126117     -1.753811      3.354478
  C      -6.835648     -5.074990      4.248518
  C      -6.987248     -3.775452      3.413195
  C      -6.727599     -2.497049      4.173580
  S      -7.774675     -1.194986      4.098901
  C      -5.537065     -2.387826      4.918197
  O      -4.640656     -3.332251      4.936217
  C      -8.058881     -5.964737      4.146601
  C      -8.560531     -6.573123      5.303281
  C      -9.673259     -7.414752      5.237738
  C     -10.299839     -7.670163      4.016951
  C      -9.783175     -7.058959      2.879013
  F     -10.380399     -7.297130      1.679527
  C      -8.682757     -6.213966      2.915827
  C      -1.476569     -4.580917      6.008075
  C      -2.075061     -4.952248      7.405909
  C      -3.565730     -4.988503      7.324618
  S      -4.386522     -6.305256      6.607853
  C      -4.300120     -3.847982      7.853590
  O      -5.520846     -3.680130      7.820105
  C       0.046476     -4.513368      5.946775
  C       0.672462     -4.383374      4.697953
  C       2.059389     -4.290326      4.604466
  C       2.855783     -4.330384      5.752056
  C       2.217329     -4.465058      6.977131
  F       2.970044     -4.507807      8.109231
  C       0.834552     -4.559551      7.101302
  H      -3.580487     -2.211519      3.158270
  H      -5.054089     -2.473999      1.336118
  H      -3.762330     -2.943917      0.191516
  H      -4.120029      1.195816      1.322287
  H      -1.316455     -2.983403      0.183044
  H       1.073892     -2.384634      0.225300
  H       2.082355     -1.328286      2.267276
  H      -1.727638     -1.549060      4.241986
  H      -6.751725     -4.795235      5.315046
  H      -6.289309     -3.831343      2.559010
  H      -7.996750     -3.708101      2.993799
  H      -5.309258     -1.484682      5.489838
  H      -8.072243     -6.377983      6.259825
  H     -10.061950     -7.874477      6.147537
  H     -11.171954     -8.319375      3.939180
  H      -8.324521     -5.761832      1.989867
  H      -1.846019     -3.560945      5.785679
  H      -1.669802     -5.925988      7.720540
  H      -1.758617     -4.188764      8.134073
  H      -3.641434     -3.074274      8.326752
  H       0.058178     -4.343656      3.797882
  H       2.530344     -4.177809      3.626812
  H       3.942310     -4.257975      5.706053
  H       0.401727     -4.665891      8.095176
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.992433632920
  N      -3.377937     -4.200315      2.592292
  C      -3.119261     -5.131621      1.504643
  C      -2.464694     -6.375980      2.074221
  N      -3.256434     -6.838687      3.249953
  C      -4.473747     -7.581719      2.815289
  C      -5.603051     -7.250213      3.768490
  N      -5.586827     -5.809361      3.909506
  Mo     -3.828805     -4.955388      4.386598
  N      -2.003882     -5.458610      4.971685
  C      -1.444802     -6.794907      4.897238
  C      -2.440384     -7.680700      4.165046
  H      -1.264602     -7.210095      5.905417
  H      -0.465173     -6.770141      4.385861
  H      -3.136180     -8.129069      4.883855
  H      -1.945347     -8.482910      3.592568
  H      -6.554965     -7.602399      3.346730
  H      -5.473833     -7.765009      4.742196
  H      -4.745716     -7.232969      1.811132
  H      -4.253495     -8.659357      2.765793
  H      -2.442916     -4.705031      0.749959
  H      -4.062071     -5.390556      0.980631
  H      -1.456456     -6.124810      2.426141
  H      -2.392485     -7.189316      1.333152
  C      -3.178837     -2.775906      2.311786
  C      -3.989030     -2.325505      1.047851
  C      -3.762969     -0.890644      0.700904
  S      -2.925105     -0.369640     -0.618900
  C      -4.283797      0.138904      1.641371
  O      -4.829924     -0.131673      2.702978
  C      -1.708460     -2.385698      2.260598
  C      -0.869261     -2.640313      1.165329
  C       0.477825     -2.273615      1.203412
  C       1.016183     -1.635323      2.322901
  C       0.166656     -1.373026      3.389939
  F       0.665361     -0.753735      4.491826
  C      -1.174327     -1.733344      3.379717
  C      -6.835189     -5.077436      4.259904
  C      -6.967703     -3.773570      3.426222
  C      -6.722341     -2.501338      4.201091
  S      -7.786293     -1.211875      4.148459
  C      -5.530181     -2.390261      4.942947
  O      -4.631235     -3.332268      4.955108
  C      -8.063918     -5.956917      4.136680
  C      -8.596526     -6.556108      5.283874
  C      -9.714450     -7.388997      5.196355
  C     -10.315165     -7.644482      3.962690
  C      -9.768037     -7.041940      2.834254
  F     -10.340262     -7.279495      1.622532
  C      -8.661876     -6.205822      2.892872
  C      -1.460663     -4.573169      5.988791
  C      -2.042829     -4.952400      7.390887
  C      -3.534054     -4.991654      7.323738
  S      -4.358540     -6.309649      6.615102
  C      -4.266058     -3.853762      7.861577
  O      -5.487468     -3.689495      7.840874
  C       0.061757     -4.497316      5.914866
  C       0.680150     -4.368300      4.662240
  C       2.066383     -4.269383      4.561739
  C       2.869169     -4.301117      5.704928
  C       2.237943     -4.433564      6.934089
  F       2.996871     -4.468748      8.062339
  C       0.856540     -4.534495      7.065486
  H      -3.612166     -2.222775      3.151313
  H      -5.051004     -2.474741      1.299898
  H      -3.736917     -2.946667      0.180126
  H      -4.119912      1.189548      1.307744
  H      -1.268411     -3.079576      0.251430
  H       1.116826     -2.470638      0.341223
  H       2.063815     -1.338929      2.372168
  H      -1.802447     -1.496930      4.240676
  H      -6.763478     -4.800987      5.328603
  H      -6.251210     -3.827257      2.587740
  H      -7.967971     -3.703289      2.985928
  H      -5.304044     -1.490400      5.520531
  H      -8.128774     -6.361368      6.250730
  H     -10.127281     -7.841905      6.098895
  H     -11.190527     -8.287000      3.867680
  H      -8.278435     -5.759971      1.973952
  H      -1.837551     -3.554487      5.773055
  H      -1.631423     -5.925701      7.698484
  H      -1.722422     -4.190623      8.119100
  H      -3.604457     -3.078956      8.329097
  H       0.061698     -4.332158      3.764705
  H       2.531570     -4.157172      3.581401
  H       3.955085     -4.223889      5.652616
  H       0.429340     -4.640123      8.061820
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.992526349798
  N      -3.410135     -4.212040      2.590323
  C      -3.179642     -5.151793      1.503822
  C      -2.499373     -6.386537      2.064939
  N      -3.261582     -6.848499      3.260450
  C      -4.480911     -7.607133      2.857150
  C      -5.601595     -7.260897      3.816310
  N      -5.584689     -5.818769      3.934696
  Mo     -3.825522     -4.958157      4.395892
  N      -1.989008     -5.448345      4.958880
  C      -1.420164     -6.780526      4.874724
  C      -2.420823     -7.677698      4.164486
  H      -1.215215     -7.192700      5.879381
  H      -0.450666     -6.748678      4.344659
  H      -3.099596     -8.128284      4.897899
  H      -1.928598     -8.478378      3.587337
  H      -6.556351     -7.620015      3.406665
  H      -5.466040     -7.762514      4.795879
  H      -4.767953     -7.286458      1.847803
  H      -4.255688     -8.684579      2.831156
  H      -2.533986     -4.729797      0.720675
  H      -4.137594     -5.424987      1.015830
  H      -1.484710     -6.125389      2.391345
  H      -2.438674     -7.203430      1.326649
  C      -3.196187     -2.789698      2.314360
  C      -3.994543     -2.328341      1.044980
  C      -3.755466     -0.893844      0.707855
  S      -2.880249     -0.371710     -0.586696
  C      -4.299081      0.132829      1.638883
  O      -4.867553     -0.142181      2.687517
  C      -1.724961     -2.401480      2.273642
  C      -0.870615     -2.681741      1.196612
  C       0.470330     -2.293319      1.234792
  C       0.988914     -1.611810      2.337997
  C       0.127964     -1.336329      3.392423
  F       0.609682     -0.684118      4.482952
  C      -1.208464     -1.713797      3.380206
  C      -6.831913     -5.078830      4.269553
  C      -6.943463     -3.771629      3.436572
  C      -6.712028     -2.504500      4.224610
  S      -7.793003     -1.228129      4.190800
  C      -5.519645     -2.392371      4.965285
  O      -4.618897     -3.333405      4.971058
  C      -8.065184     -5.948118      4.122859
  C      -8.632503     -6.534058      5.259867
  C      -9.755269     -7.357935      5.148996
  C     -10.325905     -7.617081      3.901842
  C      -9.744964     -7.026633      2.783738
  F     -10.288431     -7.266792      1.559343
  C      -8.633413     -6.199632      2.865457
  C      -1.443038     -4.565674      5.977950
  C      -2.016982     -4.950775      7.382071
  C      -3.508046     -4.993274      7.321593
  S      -4.330250     -6.316941      6.623275
  C      -4.241849     -3.857495      7.861978
  O      -5.464327     -3.700608      7.850256
  C       0.079854     -4.489812      5.902566
  C       0.701362     -4.358018      4.651943
  C       2.088795     -4.265108      4.555727
  C       2.889071     -4.303644      5.700234
  C       2.254408     -4.436426      6.927758
  F       3.010435     -4.478963      8.057759
  C       0.872548     -4.532381      7.055055
  H      -3.633233     -2.236178      3.151946
  H      -5.059189     -2.471786      1.288325
  H      -3.737135     -2.947222      0.177491
  H      -4.124606      1.184668      1.314104
  H      -1.253013     -3.158821      0.294797
  H       1.119795     -2.507447      0.384539
  H       2.031878     -1.299417      2.387363
  H      -1.848031     -1.459056      4.227608
  H      -6.775036     -4.804981      5.340143
  H      -6.208435     -3.826113      2.614843
  H      -7.933758     -3.697287      2.974963
  H      -5.293003     -1.497459      5.550305
  H      -8.188304     -6.336894      6.237373
  H     -10.195151     -7.801060      6.043619
  H     -11.203989     -8.252965      3.788409
  H      -8.222463     -5.762137      1.954319
  H      -1.821453     -3.546505      5.767389
  H      -1.601624     -5.923168      7.686614
  H      -1.695248     -4.189462      8.110267
  H      -3.580671     -3.078123      8.322627
  H       0.086495     -4.314589      3.751892
  H       2.556509     -4.150768      3.576881
  H       3.975486     -4.231195      5.650330
  H       0.442743     -4.640898      8.049900
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.992620176848
  N      -3.422738     -4.211666      2.595035
  C      -3.203651     -5.155717      1.510240
  C      -2.509740     -6.384241      2.068627
  N      -3.261548     -6.849228      3.269270
  C      -4.479935     -7.614737      2.875429
  C      -5.600633     -7.263411      3.833316
  N      -5.585333     -5.820820      3.943641
  Mo     -3.827762     -4.957542      4.403864
  N      -1.983786     -5.437630      4.959172
  C      -1.408223     -6.766999      4.868538
  C      -2.410205     -7.671321      4.169379
  H      -1.189196     -7.178723      5.870425
  H      -0.444590     -6.729510      4.328144
  H      -3.081203     -8.122051      4.909797
  H      -1.918183     -8.472106      3.592124
  H      -6.554752     -7.627693      3.426424
  H      -5.463853     -7.759308      4.815507
  H      -4.770175     -7.305489      1.863396
  H      -4.253015     -8.691962      2.859262
  H      -2.574564     -4.736236      0.712255
  H      -4.167994     -5.438566      1.040920
  H      -1.494583     -6.115219      2.387698
  H      -2.447834     -7.201015      1.330179
  C      -3.201648     -2.791023      2.321218
  C      -4.000544     -2.319015      1.054181
  C      -3.754523     -0.884510      0.724307
  S      -2.872671     -0.358006     -0.563557
  C      -4.291771      0.137584      1.664908
  O      -4.863705     -0.143579      2.709890
  C      -1.728553     -2.410609      2.273868
  C      -0.878756     -2.708467      1.198220
  C       0.461734     -2.317243      1.223454
  C       0.984223     -1.616522      2.312775
  C       0.128606     -1.327808      3.368109
  F       0.614538     -0.656626      4.445268
  C      -1.207638     -1.707013      3.368347
  C      -6.834611     -5.081111      4.272298
  C      -6.938590     -3.772261      3.440792
  C      -6.714061     -2.506945      4.234386
  S      -7.800208     -1.234759      4.202334
  C      -5.523767     -2.395027      4.977647
  O      -4.621039     -3.334820      4.980369
  C      -8.066707     -5.949611      4.112779
  C      -8.651834     -6.526958      5.245223
  C      -9.774636     -7.349409      5.123163
  C     -10.327031     -7.615770      3.869305
  C      -9.728664     -7.033592      2.756007
  F     -10.254547     -7.280880      1.525377
  C      -8.616888     -6.207936      2.848695
  C      -1.437862     -4.556521      5.979295
  C      -2.012315     -4.943418      7.383158
  C      -3.502904     -4.990149      7.319653
  S      -4.319128     -6.321604      6.629898
  C      -4.242441     -3.856389      7.857484
  O      -5.466056     -3.708726      7.848973
  C       0.085349     -4.483711      5.904436
  C       0.705846     -4.346884      4.654154
  C       2.093718     -4.259891      4.556422
  C       2.895524     -4.309851      5.699375
  C       2.261801     -4.447916      6.926988
  F       3.018935     -4.500802      8.055798
  C       0.879643     -4.538213      7.055546
  H      -3.633266     -2.236125      3.160923
  H      -5.065335     -2.455611      1.300361
  H      -3.748684     -2.937020      0.184622
  H      -4.111783      1.191005      1.348044
  H      -1.263450     -3.207506      0.309323
  H       1.107515     -2.544879      0.373870
  H       2.026456     -1.299998      2.351055
  H      -1.842953     -1.440448      4.215276
  H      -6.786788     -4.809844      5.343962
  H      -6.194864     -3.826704      2.627060
  H      -7.924243     -3.696292      2.969653
  H      -5.298615     -1.503359      5.568145
  H      -8.221519     -6.324280      6.227802
  H     -10.228558     -7.785940      6.014038
  H     -11.204299     -8.251183      3.746866
  H      -8.192118     -5.776476      1.941003
  H      -1.814719     -3.536829      5.769814
  H      -1.595511     -5.914579      7.689194
  H      -1.692560     -4.180571      8.110734
  H      -3.585125     -3.070037      8.311455
  H       0.090757     -4.297613      3.754514
  H       2.560253     -4.143003      3.577130
  H       3.982254     -4.242628      5.648299
  H       0.451020     -4.651140      8.050340
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.992751221431
  N      -3.455605     -4.215683      2.610846
  C      -3.269155     -5.168431      1.528410
  C      -2.543537     -6.384645      2.074972
  N      -3.265380     -6.855359      3.291262
  C      -4.481716     -7.637160      2.922761
  C      -5.600282     -7.273608      3.879679
  N      -5.588692     -5.829823      3.967574
  Mo     -3.833904     -4.961072      4.427040
  N      -1.972323     -5.418320      4.957801
  C      -1.380812     -6.740385      4.850356
  C      -2.386907     -7.661213      4.179113
  H      -1.126510     -7.150030      5.844724
  H      -0.433105     -6.689201      4.283479
  H      -3.037826     -8.112192      4.937127
  H      -1.897422     -8.461887      3.599468
  H      -6.554078     -7.650186      3.483350
  H      -5.456245     -7.753038      4.868995
  H      -4.781250     -7.352884      1.906076
  H      -4.249405     -8.713147      2.927871
  H      -2.681632     -4.755188      0.697056
  H      -4.249881     -5.468960      1.106520
  H      -1.526195     -6.098673      2.371763
  H      -2.483923     -7.201670      1.336406
  C      -3.212569     -2.799688      2.340767
  C      -4.006524     -2.305960      1.076608
  C      -3.737399     -0.872787      0.762166
  S      -2.831447     -0.344030     -0.507283
  C      -4.269413      0.144237      1.712462
  O      -4.861565     -0.143759      2.744108
  C      -1.735174     -2.434673      2.284251
  C      -0.889842     -2.771586      1.216801
  C       0.450650     -2.379620      1.221978
  C       0.976489     -1.636916      2.281489
  C       0.124731     -1.308764      3.328234
  F       0.614059     -0.594633      4.375627
  C      -1.211540     -1.688977      3.348867
  C      -6.841435     -5.089630      4.279725
  C      -6.926033     -3.775352      3.453626
  C      -6.718873     -2.515998      4.261494
  S      -7.816028     -1.253622      4.236640
  C      -5.533360     -2.404693      5.011376
  O      -4.625773     -3.341204      5.008289
  C      -8.072626     -5.952384      4.087484
  C      -8.703127     -6.509982      5.205504
  C      -9.828806     -7.323838      5.053523
  C     -10.337973     -7.601373      3.784009
  C      -9.694776     -7.038790      2.685679
  F     -10.178510     -7.297802      1.440287
  C      -8.579641     -6.221638      2.807768
  C      -1.423807     -4.538931      5.978626
  C      -1.993788     -4.931978      7.382348
  C      -3.484016     -4.989169      7.317177
  S      -4.289781     -6.337100      6.647225
  C      -4.233322     -3.859586      7.852489
  O      -5.458483     -3.727675      7.852098
  C       0.099080     -4.466728      5.899095
  C       0.712296     -4.314507      4.647398
  C       2.099766     -4.229043      4.541824
  C       2.908691     -4.296079      5.678908
  C       2.281991     -4.449327      6.908501
  F       3.045490     -4.516385      8.032233
  C       0.900410     -4.539048      7.044368
  H      -3.634938     -2.240063      3.182311
  H      -5.073025     -2.425374      1.324390
  H      -3.764029     -2.922846      0.203729
  H      -4.072112      1.199060      1.410766
  H      -1.276092     -3.311265      0.352785
  H       1.093164     -2.639343      0.379138
  H       2.017799     -1.315646      2.301897
  H      -1.842664     -1.391391      4.188411
  H      -6.814307     -4.825798      5.354095
  H      -6.160151     -3.827332      2.660702
  H      -7.899612     -3.695742      2.958880
  H      -5.314180     -1.519159      5.613182
  H      -8.306017     -6.298945      6.200103
  H     -10.318382     -7.745133      5.932785
  H     -11.215605     -8.231260      3.637767
  H      -8.119223     -5.804793      1.910690
  H      -1.800454     -3.518873      5.773502
  H      -1.571980     -5.901225      7.687204
  H      -1.676823     -4.167158      8.109336
  H      -3.582437     -3.061358      8.294205
  H       0.093029     -4.256853      3.751284
  H       2.559696     -4.102877      3.560451
  H       3.995247     -4.230608      5.622002
  H       0.478044     -4.662486      8.040628
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.992843452732
  N      -3.465854     -4.214025      2.629871
  C      -3.300680     -5.170752      1.548244
  C      -2.559721     -6.382356      2.085538
  N      -3.266001     -6.858422      3.308817
  C      -4.479807     -7.649219      2.951083
  C      -5.601224     -7.277978      3.902122
  N      -5.592306     -5.833436      3.977253
  Mo     -3.840352     -4.964302      4.447373
  N      -1.966156     -5.405986      4.964825
  C      -1.364232     -6.722544      4.844144
  C      -2.371930     -7.653878      4.189993
  H      -1.087180     -7.131979      5.832514
  H      -0.427884     -6.661011      4.259648
  H      -3.011223     -8.104055      4.958342
  H      -1.883614     -8.454906      3.609820
  H      -6.553627     -7.661830      3.509642
  H      -5.454964     -7.746259      4.896481
  H      -4.779320     -7.378636      1.930709
  H      -4.244445     -8.724233      2.969294
  H      -2.738382     -4.761254      0.698309
  H      -4.291553     -5.477538      1.155095
  H      -1.542334     -6.087412      2.372380
  H      -2.499769     -7.197967      1.345377
  C      -3.208780     -2.801647      2.362486
  C      -4.017907     -2.291158      1.113409
  C      -3.737978     -0.858858      0.804785
  S      -2.847720     -0.328824     -0.474653
  C      -4.247771      0.157040      1.769705
  O      -4.836377     -0.131746      2.802871
  C      -1.729761     -2.447635      2.275450
  C      -0.907943     -2.807393      1.197234
  C       0.432874     -2.418215      1.165765
  C       0.981348     -1.653508      2.197829
  C       0.151439     -1.300061      3.253704
  F       0.662419     -0.560321      4.272295
  C      -1.184354     -1.679094      3.311871
  C      -6.849205     -5.097349      4.281767
  C      -6.928592     -3.778275      3.462530
  C      -6.728140     -2.522620      4.277657
  S      -7.826513     -1.261893      4.254163
  C      -5.545745     -2.412714      5.032110
  O      -4.635245     -3.347428      5.026452
  C      -8.077334     -5.959090      4.068060
  C      -8.739106     -6.501649      5.175547
  C      -9.865491     -7.310627      5.003559
  C     -10.343533     -7.598882      3.724553
  C      -9.669006     -7.051941      2.637189
  F     -10.121298     -7.323676      1.382706
  C      -8.553129     -6.239253      2.778914
  C      -1.416762     -4.528939      5.988022
  C      -1.989787     -4.924875      7.388608
  C      -3.479322     -4.990714      7.314747
  S      -4.272452     -6.353742      6.659119
  C      -4.238217     -3.864569      7.845360
  O      -5.464108     -3.743116      7.846530
  C       0.105893     -4.459316      5.911682
  C       0.718773     -4.288277      4.662279
  C       2.106069     -4.202836      4.556563
  C       2.915594     -4.288483      5.692174
  C       2.289217     -4.460139      6.919384
  F       3.053094     -4.544526      8.041716
  C       0.907486     -4.550723      7.054979
  H      -3.610534     -2.240014      3.212953
  H      -5.081528     -2.399753      1.377785
  H      -3.795193     -2.906473      0.234008
  H      -4.040815      1.211523      1.473637
  H      -1.313334     -3.365792      0.354202
  H       1.057172     -2.696965      0.315409
  H       2.022519     -1.331373      2.188366
  H      -1.796208     -1.363334      4.158914
  H      -6.833858     -4.841065      5.358300
  H      -6.154226     -3.825665      2.677909
  H      -7.897932     -3.697202      2.959966
  H      -5.330453     -1.530350      5.639678
  H      -8.365614     -6.282685      6.177376
  H     -10.379621     -7.720079      5.874323
  H     -11.220222     -8.226121      3.562436
  H      -8.067446     -5.835052      1.889423
  H      -1.790027     -3.507593      5.784347
  H      -1.566025     -5.893285      7.693548
  H      -1.677926     -4.158891      8.116700
  H      -3.593665     -3.058360      8.281428
  H       0.099217     -4.219178      3.767503
  H       2.564909     -4.063252      3.576565
  H       4.002146     -4.223049      5.635941
  H       0.485779     -4.687184      8.049956
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.992988070086
  N      -3.500069     -4.222599      2.649602
  C      -3.370299     -5.185008      1.568863
  C      -2.605560     -6.390738      2.087470
  N      -3.276230     -6.868705      3.329904
  C      -4.488788     -7.675433      3.002756
  C      -5.604360     -7.289914      3.955777
  N      -5.599017     -5.844062      4.002935
  Mo     -3.846806     -4.971317      4.474634
  N      -1.954136     -5.391717      4.954086
  C      -1.336931     -6.699444      4.813209
  C      -2.350990     -7.647318      4.193648
  H      -1.019567     -7.104442      5.791175
  H      -0.422246     -6.623897      4.196776
  H      -2.965860     -8.096013      4.982480
  H      -1.869479     -8.448547      3.608097
  H      -6.558872     -7.685117      3.580862
  H      -5.444319     -7.736763      4.957878
  H      -4.799507     -7.428575      1.979726
  H      -4.245746     -8.747993      3.041282
  H      -2.846457     -4.780735      0.693013
  H      -4.376026     -5.497682      1.219406
  H      -1.584229     -6.085242      2.347104
  H      -2.557112     -7.207837      1.348272
  C      -3.218491     -2.816484      2.383888
  C      -4.013839     -2.292806      1.130992
  C      -3.713762     -0.861860      0.835069
  S      -2.788896     -0.334810     -0.420570
  C      -4.230191      0.153310      1.797202
  O      -4.848373     -0.135556      2.812910
  C      -1.736590     -2.470379      2.302519
  C      -0.903205     -2.874019      1.248932
  C       0.436812     -2.483633      1.213398
  C       0.973225     -1.672398      2.215752
  C       0.131585     -1.273841      3.245439
  F       0.630682     -0.487989      4.234335
  C      -1.203835     -1.654787      3.308396
  C      -6.857306     -5.107959      4.293146
  C      -6.922310     -3.781841      3.482334
  C      -6.736013     -2.533442      4.310178
  S      -7.843728     -1.281826      4.302055
  C      -5.553976     -2.421584      5.065639
  O      -4.638742     -3.351975      5.056877
  C      -8.085601     -5.960108      4.045750
  C      -8.800010     -6.476107      5.132830
  C      -9.930867     -7.270856      4.926662
  C     -10.360154     -7.572108      3.633698
  C      -9.632669     -7.052668      2.567085
  F     -10.035704     -7.339860      1.299275
  C      -8.512116     -6.253655      2.742537
  C      -1.397811     -4.514603      5.975882
  C      -1.961347     -4.915349      7.376847
  C      -3.451138     -4.992634      7.305042
  S      -4.234048     -6.372958      6.671878
  C      -4.216447     -3.871794      7.838985
  O      -5.442702     -3.760319      7.852456
  C       0.123378     -4.441401      5.889368
  C       0.726302     -4.258648      4.636636
  C       2.112056     -4.167039      4.521087
  C       2.930341     -4.257620      5.650282
  C       2.313752     -4.440903      6.880494
  F       3.086275     -4.529950      7.996634
  C       0.933348     -4.538414      7.025810
  H      -3.619083     -2.250025      3.232114
  H      -5.080561     -2.392288      1.385847
  H      -3.787938     -2.905006      0.250070
  H      -3.998946      1.206964      1.516947
  H      -1.299209     -3.466388      0.425158
  H       1.070139     -2.797958      0.382401
  H       2.013751     -1.348511      2.202649
  H      -1.823567     -1.304758      4.136084
  H      -6.859483     -4.861049      5.372484
  H      -6.130855     -3.822521      2.714947
  H      -7.881963     -3.699109      2.962184
  H      -5.345471     -1.540636      5.677675
  H      -8.464277     -6.247886      6.145726
  H     -10.486265     -7.659504      5.781427
  H     -11.238404     -8.189534      3.444922
  H      -7.982870     -5.871632      1.868154
  H      -1.772415     -3.493130      5.775699
  H      -1.531354     -5.882577      7.677084
  H      -1.652205     -4.148978      8.105592
  H      -3.574817     -3.058869      8.266871
  H       0.099587     -4.186516      3.747357
  H       2.562496     -4.018503      3.538732
  H       4.016127     -4.186937      5.586827
  H       0.519488     -4.682925      8.023032
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.993210271045
  N      -3.518390     -4.224908      2.667441
  C      -3.416794     -5.186243      1.583452
  C      -2.642721     -6.393961      2.083321
  N      -3.285044     -6.873116      3.340777
  C      -4.496257     -7.690961      3.034893
  C      -5.608349     -7.295584      3.987509
  N      -5.607094     -5.848546      4.014360
  Mo     -3.853267     -4.974910      4.496672
  N      -1.944292     -5.378388      4.938760
  C      -1.313815     -6.676845      4.776675
  C      -2.332701     -7.638374      4.187503
  H      -0.960189     -7.078455      5.743498
  H      -0.420906     -6.587165      4.130725
  H      -2.925014     -8.086728      4.993413
  H      -1.857806     -8.438580      3.595130
  H      -6.564648     -7.697963      3.626044
  H      -5.436778     -7.725136      4.995108
  H      -4.812129     -7.458701      2.010061
  H      -4.245672     -8.761053      3.087180
  H      -2.915252     -4.781335      0.694670
  H      -4.433617     -5.492569      1.259483
  H      -1.617087     -6.086515      2.321273
  H      -2.608866     -7.211955      1.344796
  C      -3.215377     -2.825070      2.404335
  C      -4.008343     -2.292451      1.154288
  C      -3.696796     -0.862647      0.862402
  S      -2.768086     -0.342038     -0.393073
  C      -4.210503      0.157632      1.819923
  O      -4.843000     -0.123912      2.828814
  C      -1.731924     -2.485878      2.319247
  C      -0.892197     -2.934184      1.288944
  C       0.447689     -2.545983      1.243795
  C       0.978782     -1.692622      2.213429
  C       0.131510     -1.251213      3.220344
  F       0.625665     -0.425564      4.178215
  C      -1.203851     -1.631138      3.293702
  C      -6.867155     -5.119714      4.305231
  C      -6.938844     -3.787152      3.503690
  C      -6.753461     -2.542704      4.335155
  S      -7.865304     -1.295371      4.346434
  C      -5.565741     -2.425203      5.082545
  O      -4.646856     -3.350671      5.073932
  C      -8.094004     -5.967854      4.038250
  C      -8.843932     -6.463811      5.109985
  C      -9.977841     -7.247801      4.880813
  C     -10.374157     -7.559317      3.580010
  C      -9.609999     -7.061346      2.528713
  F      -9.978554     -7.361579      1.253274
  C      -8.486677     -6.272328      2.726947
  C      -1.383709     -4.503484      5.963307
  C      -1.946311     -4.906663      7.360629
  C      -3.436059     -4.994995      7.280449
  S      -4.200605     -6.395018      6.666396
  C      -4.210824     -3.883343      7.819868
  O      -5.437171     -3.780908      7.842925
  C       0.136521     -4.428975      5.876841
  C       0.740851     -4.230631      4.626467
  C       2.125982     -4.134344      4.514048
  C       2.942714     -4.234845      5.643929
  C       2.324984     -4.432873      6.870652
  F       3.096498     -4.532997      7.986819
  C       0.944465     -4.535427      7.013248
  H      -3.607676     -2.255823      3.255017
  H      -5.075775     -2.388943      1.406683
  H      -3.783959     -2.900570      0.269800
  H      -3.961168      1.208600      1.545654
  H      -1.284947     -3.554123      0.484178
  H       1.085945     -2.896291      0.431248
  H       2.020047     -1.371752      2.194267
  H      -1.826400     -1.249833      4.105433
  H      -6.875154     -4.882870      5.387307
  H      -6.148817     -3.817842      2.734605
  H      -7.900738     -3.707960      2.987405
  H      -5.361316     -1.539380      5.689150
  H      -8.533859     -6.228518      6.129382
  H     -10.561103     -7.620705      5.723899
  H     -11.253596     -8.169223      3.373667
  H      -7.926733     -5.907506      1.864262
  H      -1.756288     -3.480702      5.764053
  H      -1.512844     -5.873522      7.657902
  H      -1.645496     -4.141519      8.093772
  H      -3.573216     -3.066126      8.246341
  H       0.113574     -4.147778      3.738715
  H       2.577442     -3.971469      3.534744
  H       4.028319     -4.159751      5.583413
  H       0.529250     -4.692221      8.008101
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.993462577865
  N      -3.536666     -4.229175      2.682521
  C      -3.467488     -5.188820      1.595586
  C      -2.678153     -6.394704      2.074726
  N      -3.286656     -6.874751      3.349273
  C      -4.495466     -7.706490      3.067737
  C      -5.604540     -7.300904      4.019085
  N      -5.607340     -5.853046      4.026037
  Mo     -3.851805     -4.976201      4.518204
  N      -1.928382     -5.362162      4.922244
  C      -1.283644     -6.650364      4.736882
  C      -2.304167     -7.625907      4.174922
  H      -0.894328     -7.049346      5.690967
  H      -0.412455     -6.545273      4.063794
  H      -2.870591     -8.079505      4.996064
  H      -1.833808     -8.421015      3.571915
  H      -6.561666     -7.709495      3.667358
  H      -5.426642     -7.715378      5.031706
  H      -4.817752     -7.494746      2.040465
  H      -4.235280     -8.773250      3.138118
  H      -2.992016     -4.781381      0.693377
  H      -4.494066     -5.493458      1.301110
  H      -1.647236     -6.084340      2.284663
  H      -2.662821     -7.214912      1.338451
  C      -3.214106     -2.835002      2.422519
  C      -4.017572     -2.288790      1.185070
  C      -3.699202     -0.859716      0.896279
  S      -2.775357     -0.344400     -0.364987
  C      -4.207215      0.164361      1.851974
  O      -4.846035     -0.111638      2.858457
  C      -1.730240     -2.504334      2.318573
  C      -0.895220     -2.989408      1.301279
  C       0.442132     -2.596913      1.230696
  C       0.977209     -1.706117      2.164079
  C       0.136936     -1.235319      3.163440
  F       0.635977     -0.378577      4.090955
  C      -1.196349     -1.617307      3.260296
  C      -6.868302     -5.129315      4.317656
  C      -6.944060     -3.791950      3.521128
  C      -6.761128     -2.549654      4.354110
  S      -7.879320     -1.307293      4.381477
  C      -5.568625     -2.424546      5.093671
  O      -4.647409     -3.345310      5.087341
  C      -8.095796     -5.971949      4.034106
  C      -8.876161     -6.449893      5.091257
  C     -10.013879     -7.222253      4.841572
  C     -10.383840     -7.539810      3.534556
  C      -9.589328     -7.059283      2.497384
  F      -9.932193     -7.364542      1.215760
  C      -8.461964     -6.281934      2.715960
  C      -1.370452     -4.494011      5.956675
  C      -1.940935     -4.902738      7.346418
  C      -3.430488     -5.001956      7.247423
  S      -4.167629     -6.422642      6.647209
  C      -4.221059     -3.904211      7.791544
  O      -5.448084     -3.816575      7.819862
  C       0.150252     -4.418957      5.880997
  C       0.768154     -4.203713      4.639465
  C       2.154427     -4.107651      4.543892
  C       2.958915     -4.223906      5.681201
  C       2.328139     -4.437001      6.898300
  F       3.087895     -4.553603      8.021260
  C       0.946023     -4.539760      7.024710
  H      -3.587343     -2.265664      3.281971
  H      -5.083095     -2.383984      1.445487
  H      -3.803156     -2.889775      0.293241
  H      -3.944393      1.213250      1.582150
  H      -1.290694     -3.639174      0.521578
  H       1.076356     -2.975936      0.427902
  H       2.017793     -1.384618      2.127408
  H      -1.813791     -1.211208      4.064027
  H      -6.883076     -4.898888      5.401511
  H      -6.155837     -3.816414      2.749743
  H      -7.907660     -3.716342      3.007514
  H      -5.366291     -1.532207      5.691942
  H      -8.587611     -6.210147      6.116083
  H     -10.620736     -7.581541      5.673904
  H     -11.265832     -8.140568      3.312796
  H      -7.877148     -5.929305      1.864691
  H      -1.740452     -3.469550      5.759212
  H      -1.505757     -5.868837      7.644166
  H      -1.654762     -4.139982      8.087605
  H      -3.592027     -3.080475      8.219296
  H       0.149269     -4.104747      3.747322
  H       2.617208     -3.929819      3.572508
  H       4.045208     -4.148894      5.633433
  H       0.519869     -4.711179      8.012407
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.993773483334
  N      -3.530441     -4.229589      2.683608
  C      -3.473345     -5.180902      1.590486
  C      -2.683097     -6.387727      2.061609
  N      -3.280311     -6.868098      3.341960
  C      -4.488043     -7.704345      3.062229
  C      -5.604121     -7.295754      4.001837
  N      -5.606681     -5.847559      4.010404
  Mo     -3.847347     -4.970836      4.523615
  N      -1.917638     -5.350001      4.904415
  C      -1.264256     -6.631736      4.707135
  C      -2.282474     -7.614552      4.153992
  H      -0.857874     -7.029377      5.654521
  H      -0.403186     -6.517572      4.022087
  H      -2.833374     -8.079269      4.979144
  H      -1.811809     -8.401061      3.539779
  H      -6.559077     -7.700755      3.639289
  H      -5.439299     -7.711592      5.015816
  H      -4.803199     -7.500456      2.031251
  H      -4.223490     -8.769421      3.142366
  H      -2.996730     -4.764816      0.691937
  H      -4.501582     -5.479629      1.296514
  H      -1.648270     -6.081681      2.260079
  H      -2.680427     -7.210289      1.328080
  C      -3.199704     -2.836693      2.430073
  C      -4.018443     -2.275981      1.209798
  C      -3.707934     -0.844097      0.926353
  S      -2.807782     -0.322441     -0.349590
  C      -4.207497      0.176611      1.889205
  O      -4.839220     -0.102506      2.899327
  C      -1.715571     -2.515727      2.309108
  C      -0.890799     -3.006157      1.286236
  C       0.446536     -2.615936      1.201500
  C       0.993715     -1.725884      2.128820
  C       0.165620     -1.255095      3.138586
  F       0.677014     -0.403377      4.064270
  C      -1.167864     -1.632261      3.247111
  C      -6.866559     -5.131380      4.320203
  C      -6.965485     -3.796944      3.517906
  C      -6.770166     -2.545716      4.332660
  S      -7.885325     -1.298125      4.359824
  C      -5.570770     -2.408117      5.059733
  O      -4.651179     -3.326187      5.068209
  C      -8.094398     -5.980253      4.052022
  C      -8.867507     -6.452179      5.116195
  C     -10.007272     -7.225400      4.877763
  C     -10.387137     -7.549041      3.575016
  C      -9.599703     -7.073518      2.529829
  F      -9.953551     -7.381469      1.251567
  C      -8.470105     -6.296542      2.737249
  C      -1.371387     -4.486748      5.950415
  C      -1.963384     -4.894231      7.327896
  C      -3.453019     -5.002125      7.196395
  S      -4.159638     -6.441220      6.602155
  C      -4.262842     -3.925844      7.753563
  O      -5.490610     -3.856214      7.785824
  C       0.150260     -4.413284      5.892311
  C       0.787700     -4.204209      4.659216
  C       2.175491     -4.112951      4.585363
  C       2.962293     -4.228320      5.735108
  C       2.312752     -4.435867      6.943174
  F       3.055429     -4.553698      8.077683
  C       0.928513     -4.533094      7.048802
  H      -3.552577     -2.273548      3.302102
  H      -5.080737     -2.379851      1.479399
  H      -3.812424     -2.864204      0.307526
  H      -3.943687      1.226477      1.623925
  H      -1.294139     -3.657239      0.511352
  H       1.072436     -2.998586      0.393849
  H       2.035424     -1.409052      2.083291
  H      -1.777008     -1.225290      4.056660
  H      -6.872441     -4.897006      5.403265
  H      -6.199945     -3.823229      2.723725
  H      -7.942324     -3.730554      3.028175
  H      -5.366380     -1.500797      5.635417
  H      -8.572972     -6.206905      6.138270
  H     -10.608224     -7.580296      5.716319
  H     -11.271732     -8.149434      3.362699
  H      -7.890748     -5.946201      1.881395
  H      -1.737167     -3.461278      5.747440
  H      -1.531203     -5.858039      7.637204
  H      -1.699276     -4.131910      8.077435
  H      -3.644409     -3.096098      8.186220
  H       0.181294     -4.105784      3.758044
  H       2.655053     -3.939147      3.621220
  H       4.049520     -4.157824      5.703212
  H       0.486447     -4.703206      8.029493
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.994133003045
  N      -3.548364     -4.227631      2.687459
  C      -3.517252     -5.175131      1.592187
  C      -2.704451     -6.373140      2.046659
  N      -3.276428     -6.860977      3.336013
  C      -4.480441     -7.709334      3.069193
  C      -5.602305     -7.294232      3.998688
  N      -5.607678     -5.846615      3.999063
  Mo     -3.846404     -4.967500      4.533651
  N      -1.904789     -5.328556      4.878727
  C      -1.240162     -6.602709      4.664780
  C      -2.255544     -7.597676      4.127029
  H      -0.807120     -6.998479      5.600978
  H      -0.394399     -6.477443      3.962469
  H      -2.783868     -8.074755      4.959655
  H      -1.784840     -8.374761      3.500720
  H      -6.553421     -7.703855      3.630499
  H      -5.447381     -7.706233      5.016169
  H      -4.794921     -7.526768      2.034094
  H      -4.209564     -8.771166      3.168119
  H      -3.068069     -4.754710      0.681630
  H      -4.549733     -5.484474      1.327015
  H      -1.668280     -6.058420      2.224820
  H      -2.709478     -7.195619      1.312700
  C      -3.195161     -2.838908      2.443415
  C      -4.008472     -2.252511      1.230666
  C      -3.684198     -0.820704      0.966546
  S      -2.767669     -0.291935     -0.294366
  C      -4.183894      0.190706      1.939439
  O      -4.832597     -0.097966      2.936024
  C      -1.706976     -2.538078      2.315734
  C      -0.885207     -3.058676      1.305906
  C       0.453013     -2.673166      1.207916
  C       1.004059     -1.758543      2.108882
  C       0.180150     -1.261550      3.109846
  F       0.695039     -0.387221      4.012651
  C      -1.153997     -1.632258      3.230122
  C      -6.866200     -5.135994      4.325411
  C      -6.978037     -3.802396      3.520468
  C      -6.782691     -2.546700      4.327031
  S      -7.904587     -1.303134      4.357873
  C      -5.579823     -2.398035      5.045834
  O      -4.658165     -3.311290      5.063839
  C      -8.094181     -5.988431      4.065116
  C      -8.865992     -6.452248      5.133373
  C     -10.006228     -7.227442      4.901530
  C     -10.387728     -7.560324      3.601579
  C      -9.602384     -7.090983      2.551739
  F      -9.958572     -7.406941      1.275959
  C      -8.472270     -6.312959      2.752385
  C      -1.368168     -4.470335      5.934805
  C      -1.981846     -4.877816      7.298723
  C      -3.470174     -5.000246      7.128457
  S      -4.140038     -6.466597      6.555778
  C      -4.307996     -3.944462      7.685491
  O      -5.536494     -3.906390      7.720278
  C       0.154438     -4.401346      5.893786
  C       0.809128     -4.196000      4.669381
  C       2.198604     -4.111244      4.614534
  C       2.969716     -4.229966      5.774341
  C       2.303136     -4.433536      6.974202
  F       3.029838     -4.553457      8.118872
  C       0.917270     -4.524006      7.061032
  H      -3.533204     -2.276711      3.321728
  H      -5.071630     -2.349095      1.499532
  H      -3.807446     -2.831203      0.321192
  H      -3.906582      1.241864      1.693157
  H      -1.288460     -3.738233      0.555793
  H       1.076379     -3.079195      0.409664
  H       2.045798     -1.443512      2.051058
  H      -1.761304     -1.202273      4.029047
  H      -6.869389     -4.900505      5.408201
  H      -6.221673     -3.831017      2.717623
  H      -7.959740     -3.741616      3.039252
  H      -5.377513     -1.482686      5.610509
  H      -8.570738     -6.199856      6.153554
  H     -10.605694     -7.576934      5.743531
  H     -11.272314     -8.162816      3.394743
  H      -7.894020     -5.966456      1.894228
  H      -1.728296     -3.443444      5.728224
  H      -1.551854     -5.836482      7.626066
  H      -1.742859     -4.111452      8.052895
  H      -3.708941     -3.097327      8.111755
  H       0.215655     -4.097858      3.759439
  H       2.692688     -3.941701      3.656617
  H       4.057708     -4.165425      5.756236
  H       0.460858     -4.691034      8.035707
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.994670270657
  N      -3.549897     -4.214442      2.673237
  C      -3.520987     -5.153959      1.573560
  C      -2.693758     -6.343354      2.024121
  N      -3.268445     -6.845108      3.307053
  C      -4.469053     -7.696346      3.026996
  C      -5.607293     -7.284643      3.936903
  N      -5.612165     -5.839543      3.951357
  Mo     -3.850840     -4.960844      4.519475
  N      -1.904978     -5.314658      4.851871
  C      -1.239173     -6.589868      4.641985
  C      -2.247163     -7.586028      4.089669
  H      -0.810699     -6.987807      5.579303
  H      -0.386507     -6.465521      3.947778
  H      -2.772712     -8.082386      4.912667
  H      -1.767760     -8.350333      3.454281
  H      -6.548784     -7.692577      3.541365
  H      -5.482469     -7.712135      4.953306
  H      -4.770738     -7.522974      1.986541
  H      -4.199852     -8.757522      3.135137
  H      -3.081316     -4.726620      0.661787
  H      -4.549303     -5.479548      1.316049
  H      -1.660404     -6.021048      2.204937
  H      -2.690497     -7.161383      1.284277
  C      -3.181073     -2.825688      2.445104
  C      -3.977470     -2.213781      1.232612
  C      -3.635801     -0.783513      0.989648
  S      -2.696918     -0.244742     -0.249358
  C      -4.133760      0.214819      1.978867
  O      -4.796139     -0.088199      2.961632
  C      -1.686695     -2.550114      2.322475
  C      -0.869112     -3.078246      1.313998
  C       0.473901     -2.705618      1.219671
  C       1.032084     -1.796146      2.121211
  C       0.211699     -1.291859      3.122058
  F       0.732321     -0.420448      4.025134
  C      -1.126029     -1.648628      3.238320
  C      -6.865620     -5.131883      4.310154
  C      -7.000320     -3.809371      3.490535
  C      -6.801805     -2.540325      4.275515
  S      -7.927001     -1.297027      4.285504
  C      -5.600261     -2.379428      4.991644
  O      -4.678443     -3.290408      5.028813
  C      -8.093104     -5.999090      4.096675
  C      -8.808962     -6.476008      5.198151
  C      -9.945146     -7.270730      5.016238
  C     -10.378287     -7.609045      3.733986
  C      -9.649972     -7.124436      2.650612
  F     -10.058133     -7.444980      1.391733
  C      -8.524634     -6.328070      2.801331
  C      -1.382955     -4.456078      5.914433
  C      -2.024113     -4.858417      7.261680
  C      -3.510637     -4.993047      7.050640
  S      -4.153878     -6.480542      6.494868
  C      -4.376457     -3.970546      7.632067
  O      -5.604165     -3.975741      7.679158
  C       0.140555     -4.393425      5.895763
  C       0.815341     -4.209616      4.680184
  C       2.206784     -4.132820      4.646317
  C       2.959103     -4.238867      5.818947
  C       2.272106     -4.420859      7.011802
  F       2.979192     -4.525637      8.169839
  C       0.885001     -4.502906      7.077117
  H      -3.513797     -2.265431      3.325980
  H      -5.043267     -2.296086      1.496332
  H      -3.778624     -2.788936      0.320677
  H      -3.848398      1.268023      1.751357
  H      -1.274211     -3.766707      0.573431
  H       1.094061     -3.116600      0.421499
  H       2.075494     -1.487097      2.061275
  H      -1.732306     -1.211223      4.033674
  H      -6.848922     -4.882613      5.389001
  H      -6.261214     -3.851376      2.672215
  H      -7.990522     -3.756928      3.025003
  H      -5.399044     -1.455618      5.543822
  H      -8.473102     -6.219039      6.204317
  H     -10.500271     -7.631013      5.883653
  H     -11.260238     -8.227237      3.565821
  H      -7.992225     -5.969581      1.919070
  H      -1.737031     -3.428747      5.699826
  H      -1.601102     -5.809759      7.617124
  H      -1.809862     -4.084869      8.016600
  H      -3.800467     -3.105433      8.052843
  H       0.239159     -4.126527      3.758040
  H       2.717568     -3.983762      3.693417
  H       4.047570     -4.181459      5.816058
  H       0.411529     -4.650110      8.046902
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.995086293156
  N      -3.559477     -4.196859      2.671485
  C      -3.543267     -5.130788      1.568706
  C      -2.698254     -6.314402      2.005348
  N      -3.264533     -6.832891      3.285244
  C      -4.458356     -7.692591      2.999353
  C      -5.612399     -7.281097      3.890293
  N      -5.619069     -5.838054      3.907926
  Mo     -3.862158     -4.961213      4.514230
  N      -1.906733     -5.297969      4.828211
  C      -1.235151     -6.569825      4.616768
  C      -2.234849     -7.571364      4.056745
  H      -0.804871     -6.968562      5.553195
  H      -0.381219     -6.439946      3.925102
  H      -2.752861     -8.083895      4.874566
  H      -1.747731     -8.323938      3.413316
  H      -6.545227     -7.691729      3.476055
  H      -5.508205     -7.713880      4.907911
  H      -4.748452     -7.533508      1.953266
  H      -4.186895     -8.751464      3.120977
  H      -3.129897     -4.699521      0.646875
  H      -4.573168     -5.470361      1.337402
  H      -1.668713     -5.981102      2.185195
  H      -2.687193     -7.125779      1.257884
  C      -3.164349     -2.813936      2.458023
  C      -3.948087     -2.174961      1.249069
  C      -3.575741     -0.750609      1.018182
  S      -2.621014     -0.217540     -0.209635
  C      -4.059888      0.248903      2.016085
  O      -4.736270     -0.050202      2.989643
  C      -1.664756     -2.562759      2.332179
  C      -0.857098     -3.112170      1.327595
  C       0.488831     -2.752285      1.221897
  C       1.058572     -1.833891      2.106475
  C       0.246632     -1.306176      3.102076
  F       0.777922     -0.422340      3.986395
  C      -1.093076     -1.650647      3.230680
  C      -6.868464     -5.135323      4.294965
  C      -7.023055     -3.819948      3.468568
  C      -6.827755     -2.543564      4.242604
  S      -7.956251     -1.302952      4.238049
  C      -5.630111     -2.374873      4.961828
  O      -4.705171     -3.282791      5.011372
  C      -8.094007     -6.013277      4.117891
  C      -8.766018     -6.499668      5.243486
  C      -9.898555     -7.307410      5.100303
  C     -10.371200     -7.649860      3.833307
  C      -9.685960     -7.156861      2.726153
  F     -10.132569     -7.483568      1.482009
  C      -8.565602     -6.347208      2.838311
  C      -1.394365     -4.439894      5.897798
  C      -2.061459     -4.838463      7.229019
  C      -3.543378     -4.991962      6.979025
  S      -4.155878     -6.505887      6.449491
  C      -4.438682     -3.997936      7.572765
  O      -5.663983     -4.044536      7.628203
  C       0.128537     -4.383945      5.901365
  C       0.820200     -4.205988      4.695346
  C       2.212518     -4.134563      4.679237
  C       2.948672     -4.240021      5.861913
  C       2.244594     -4.415744      7.046221
  F       2.935396     -4.519331      8.213917
  C       0.856639     -4.492799      7.092917
  H      -3.487645     -2.253884      3.342302
  H      -5.015057     -2.232712      1.515339
  H      -3.761932     -2.752042      0.335796
  H      -3.753353      1.298108      1.798234
  H      -1.270966     -3.811711      0.602775
  H       1.101152     -3.179721      0.426343
  H       2.103292     -1.532007      2.034304
  H      -1.691812     -1.196669      4.022343
  H      -6.832271     -4.879828      5.371529
  H      -6.291060     -3.866238      2.644172
  H      -8.017755     -3.775839      3.011417
  H      -5.433654     -1.447171      5.509468
  H      -8.398156     -6.239414      6.237339
  H     -10.419661     -7.674204      5.985879
  H     -11.250769     -8.278653      3.694581
  H      -8.068055     -5.983260      1.938216
  H      -1.739206     -3.410877      5.676859
  H      -1.642369     -5.782483      7.608169
  H      -1.873376     -4.057426      7.983686
  H      -3.888457     -3.115025      7.990214
  H       0.258354     -4.125956      3.764555
  H       2.736236     -3.993320      3.732185
  H       4.037273     -4.187225      5.873140
  H       0.369341     -4.632964      8.057041
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.995476161612
  N      -3.558537     -4.169814      2.659137
  C      -3.522822     -5.099978      1.553302
  C      -2.676201     -6.285772      1.990405
  N      -3.262625     -6.821490      3.253502
  C      -4.448349     -7.681133      2.940575
  C      -5.622067     -7.278452      3.810874
  N      -5.625821     -5.838665      3.845223
  Mo     -3.880197     -4.965279      4.487765
  N      -1.926268     -5.301455      4.818715
  C      -1.261536     -6.579199      4.631630
  C      -2.249840     -7.571421      4.034155
  H      -0.870947     -6.981680      5.584374
  H      -0.380990     -6.457572      3.973079
  H      -2.786572     -8.097871      4.830936
  H      -1.748060     -8.314788      3.391641
  H      -6.544524     -7.684304      3.368135
  H      -5.544714     -7.726885      4.825460
  H      -4.719457     -7.520780      1.889359
  H      -4.179793     -8.740379      3.062728
  H      -3.113517     -4.666089      0.631584
  H      -4.549745     -5.451402      1.324732
  H      -1.654011     -5.946400      2.195424
  H      -2.642493     -7.086687      1.232355
  C      -3.147469     -2.790185      2.459155
  C      -3.918333     -2.136716      1.247246
  C      -3.512134     -0.721496      1.016209
  S      -2.541085     -0.204974     -0.203910
  C      -3.972717      0.289028      2.018605
  O      -4.648105      0.004216      2.995812
  C      -1.644313     -2.553329      2.338093
  C      -0.846043     -3.100323      1.324902
  C       0.504356     -2.756646      1.222149
  C       1.085805     -1.855095      2.115527
  C       0.279689     -1.322434      3.112874
  F       0.821689     -0.448752      3.999960
  C      -1.063499     -1.652857      3.241369
  C      -6.869552     -5.132313      4.256683
  C      -7.037968     -3.830815      3.416900
  C      -6.851891     -2.546606      4.182851
  S      -7.978221     -1.306421      4.143407
  C      -5.666831     -2.377008      4.920095
  O      -4.739584     -3.286381      4.982443
  C      -8.092214     -6.022098      4.137304
  C      -8.680033     -6.539608      5.297636
  C      -9.802405     -7.368921      5.216519
  C     -10.348941     -7.703126      3.977325
  C      -9.746366     -7.181820      2.836429
  F     -10.264516     -7.503569      1.619168
  C      -8.637958     -6.349559      2.887440
  C      -1.418910     -4.437229      5.887850
  C      -2.101470     -4.829521      7.212683
  C      -3.581676     -4.994322      6.953072
  S      -4.199748     -6.515834      6.430708
  C      -4.488741     -4.017975      7.569500
  O      -5.711269     -4.089453      7.634099
  C       0.102290     -4.385295      5.906825
  C       0.802701     -4.222373      4.704642
  C       2.195307     -4.152155      4.696002
  C       2.922551     -4.242270      5.885326
  C       2.209256     -4.402134      7.066664
  F       2.891569     -4.491039      8.240106
  C       0.821202     -4.479024      7.104370
  H      -3.473843     -2.229515      3.342027
  H      -4.985474     -2.164384      1.517986
  H      -3.746584     -2.725271      0.338831
  H      -3.647364      1.331383      1.795984
  H      -1.272422     -3.782027      0.590736
  H       1.109704     -3.182072      0.420278
  H       2.133630     -1.564474      2.043467
  H      -1.655485     -1.199112      4.038194
  H      -6.802173     -4.863297      5.327759
  H      -6.302025     -3.882062      2.596603
  H      -8.032125     -3.795362      2.957804
  H      -5.476510     -1.451415      5.472631
  H      -8.252321     -6.285271      6.268549
  H     -10.258583     -7.757744      6.128033
  H     -11.222950     -8.347941      3.885305
  H      -8.208354     -5.966808      1.960574
  H      -1.756767     -3.407755      5.659599
  H      -1.683628     -5.767394      7.609232
  H      -1.923930     -4.040277      7.961769
  H      -3.953319     -3.129149      7.992550
  H       0.249687     -4.153122      3.768230
  H       2.724523     -4.026867      3.750086
  H       4.010978     -4.189942      5.903986
  H       0.327181     -4.604434      8.067323
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.995838613459
  N      -3.565980     -4.155729      2.657330
  C      -3.540995     -5.078391      1.545777
  C      -2.683076     -6.263954      1.964977
  N      -3.257960     -6.811913      3.228361
  C      -4.435640     -7.680957      2.909225
  C      -5.622322     -7.278964      3.761989
  N      -5.624967     -5.838798      3.799884
  Mo     -3.886494     -4.969861      4.480033
  N      -1.926893     -5.291595      4.792022
  C      -1.254057     -6.564037      4.605888
  C      -2.233258     -7.558749      3.998153
  H      -0.869849     -6.966984      5.561237
  H      -0.369562     -6.435436      3.953761
  H      -2.761829     -8.101137      4.789460
  H      -1.725583     -8.288318      3.344441
  H      -6.539180     -7.680347      3.303305
  H      -5.560577     -7.729408      4.776641
  H      -4.693724     -7.529972      1.853331
  H      -4.160569     -8.737081      3.042586
  H      -3.150565     -4.636145      0.619631
  H      -4.571922     -5.432144      1.337138
  H      -1.662023     -5.918921      2.167166
  H      -2.648936     -7.059821      1.202439
  C      -3.129656     -2.785201      2.468907
  C      -3.909652     -2.107135      1.275388
  C      -3.482520     -0.697425      1.047743
  S      -2.521265     -0.191535     -0.183869
  C      -3.911117      0.320393      2.057882
  O      -4.575314      0.048165      3.045688
  C      -1.626107     -2.562309      2.332208
  C      -0.841346     -3.127046      1.318022
  C       0.511143     -2.797738      1.200852
  C       1.109159     -1.894738      2.081872
  C       0.316257     -1.344523      3.079995
  F       0.874757     -0.470934      3.956269
  C      -1.029064     -1.660579      3.222630
  C      -6.862739     -5.138287      4.241763
  C      -7.056490     -3.844197      3.395545
  C      -6.866411     -2.551918      4.146187
  S      -7.986592     -1.306062      4.093154
  C      -5.679366     -2.373398      4.879584
  O      -4.752671     -3.280632      4.958266
  C      -8.084655     -6.033591      4.162754
  C      -8.621878     -6.567945      5.339963
  C      -9.741073     -7.403604      5.295498
  C     -10.336596     -7.727240      4.075972
  C      -9.784119     -7.189456      2.917713
  F     -10.351222     -7.498611      1.718845
  C      -8.679283     -6.350924      2.933049
  C      -1.432443     -4.428668      5.872214
  C      -2.143406     -4.817341      7.181066
  C      -3.617700     -4.998493      6.885191
  S      -4.209138     -6.541551      6.381949
  C      -4.547437     -4.048648      7.512962
  O      -5.767305     -4.146064      7.580358
  C       0.087040     -4.378596      5.920064
  C       0.813254     -4.220991      4.731667
  C       2.205175     -4.149037      4.752263
  C       2.906486     -4.231514      5.958010
  C       2.168487     -4.386034      7.124220
  F       2.826326     -4.469182      8.312240
  C       0.779822     -4.464475      7.133005
  H      -3.436553     -2.231404      3.363833
  H      -4.972724     -2.122157      1.561309
  H      -3.759225     -2.688262      0.358518
  H      -3.566230      1.356295      1.834114
  H      -1.282161     -3.803990      0.587933
  H       1.106239     -3.237981      0.399264
  H       2.160457     -1.619227      2.001881
  H      -1.609130     -1.196122      4.022145
  H      -6.767600     -4.863482      5.309158
  H      -6.332161     -3.893170      2.565021
  H      -8.058019     -3.821773      2.952018
  H      -5.491312     -1.437447      5.415774
  H      -8.156670     -6.320841      6.295676
  H     -10.157620     -7.804796      6.220543
  H     -11.211091     -8.374837      4.012551
  H      -8.291375     -5.955426      1.993089
  H      -1.761202     -3.397645      5.635440
  H      -1.728180     -5.749902      7.593453
  H      -1.995278     -4.024605      7.932559
  H      -4.031439     -3.151065      7.942676
  H       0.278868     -4.153458      3.784223
  H       2.754454     -4.026897      3.817614
  H       3.994187     -4.177206      6.000347
  H       0.265568     -4.587115      8.085665
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.996035400895
  N      -3.540420     -4.145265      2.642148
  C      -3.491288     -5.062731      1.524715
  C      -2.653577     -6.257259      1.954272
  N      -3.258251     -6.809382      3.202503
  C      -4.434783     -7.669171      2.854375
  C      -5.629120     -7.275526      3.698191
  N      -5.626835     -5.834205      3.754106
  Mo     -3.894986     -4.974088      4.452072
  N      -1.943863     -5.308396      4.787035
  C      -1.279285     -6.587549      4.624055
  C      -2.252914     -7.569090      3.987639
  H      -0.936029     -6.993679      5.593657
  H      -0.372691     -6.469761      4.001084
  H      -2.801583     -8.113632      4.763684
  H      -1.739011     -8.296540      3.336364
  H      -6.544529     -7.663141      3.225175
  H      -5.577029     -7.735985      4.708059
  H      -4.676487     -7.498670      1.797716
  H      -4.162941     -8.727742      2.975653
  H      -3.072949     -4.615009      0.613253
  H      -4.520434     -5.402725      1.285917
  H      -1.635195     -5.920000      2.183920
  H      -2.606711     -7.048925      1.188812
  C      -3.107475     -2.773955      2.462038
  C      -3.909471     -2.087864      1.287378
  C      -3.482236     -0.680104      1.048639
  S      -2.560825     -0.180498     -0.216125
  C      -3.874559      0.346025      2.064385
  O      -4.500839      0.084668      3.079432
  C      -1.606286     -2.545478      2.316804
  C      -0.830300     -3.080454      1.279078
  C       0.525881     -2.765156      1.171186
  C       1.137416     -1.904453      2.085102
  C       0.352841     -1.380202      3.103482
  F       0.924482     -0.547960      4.010886
  C      -0.996187     -1.685025      3.238069
  C      -6.860696     -5.138137      4.221179
  C      -7.080942     -3.854658      3.366921
  C      -6.872421     -2.552301      4.095505
  S      -7.971274     -1.288001      4.016255
  C      -5.681988     -2.372842      4.826099
  O      -4.760836     -3.282125      4.919071
  C      -8.078023     -6.042724      4.191501
  C      -8.542944     -6.607713      5.384981
  C      -9.651827     -7.457187      5.385222
  C     -10.311550     -7.764057      4.194115
  C      -9.831019     -7.195706      3.018684
  F     -10.462666     -7.483803      1.846904
  C      -8.736196     -6.343739      2.990411
  C      -1.455517     -4.439335      5.866058
  C      -2.178980     -4.815313      7.173040
  C      -3.649416     -4.995471      6.865415
  S      -4.245325     -6.537894      6.360744
  C      -4.582428     -4.033156      7.467243
  O      -5.804376     -4.119636      7.516653
  C       0.063032     -4.388721      5.929994
  C       0.803314     -4.239106      4.747848
  C       2.193772     -4.159285      4.784457
  C       2.880411     -4.228032      6.000024
  C       2.129764     -4.376841      7.158074
  F       2.774462     -4.448106      8.354396
  C       0.740915     -4.460838      7.151708
  H      -3.404962     -2.233147      3.368435
  H      -4.966667     -2.103362      1.593616
  H      -3.780405     -2.663764      0.363814
  H      -3.533574      1.379270      1.821914
  H      -1.283004     -3.714582      0.518506
  H       1.114685     -3.184149      0.353627
  H       2.193396     -1.643795      2.016742
  H      -1.567757     -1.244707      4.057263
  H      -6.734269     -4.853103      5.282174
  H      -6.377547     -3.903477      2.518498
  H      -8.093084     -3.842030      2.948001
  H      -5.490167     -1.427769      5.344905
  H      -8.028506     -6.372349      6.318657
  H     -10.011499     -7.881948      6.323605
  H     -11.182024     -8.419636      4.166490
  H      -8.407802     -5.925031      2.037831
  H      -1.779807     -3.409389      5.616354
  H      -1.765209     -5.745308      7.593064
  H      -2.040123     -4.017509      7.920460
  H      -4.067356     -3.135668      7.899388
  H       0.277048     -4.177941      3.795114
  H       2.753639     -4.038526      3.855970
  H       3.967241     -4.166891      6.055926
  H       0.216163     -4.579777      8.099052
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.996135088247
  N      -3.556234     -4.138735      2.641464
  C      -3.519372     -5.060295      1.525761
  C      -2.668843     -6.248642      1.946472
  N      -3.265280     -6.806173      3.197206
  C      -4.440889     -7.669091      2.851193
  C      -5.632088     -7.275173      3.698664
  N      -5.626060     -5.832937      3.752195
  Mo     -3.897182     -4.972805      4.450429
  N      -1.947787     -5.307630      4.783157
  C      -1.283481     -6.587839      4.620226
  C      -2.256281     -7.566580      3.978106
  H      -0.949430     -6.997747      5.591469
  H      -0.372542     -6.469789      4.004215
  H      -2.804200     -8.114306      4.752436
  H      -1.743623     -8.290056      3.321521
  H      -6.550897     -7.658595      3.228569
  H      -5.576675     -7.733492      4.708628
  H      -4.684580     -7.500843      1.794768
  H      -4.166106     -8.726613      2.974341
  H      -3.119419     -4.613402      0.606092
  H      -4.550331     -5.405265      1.304055
  H      -1.650636     -5.905894      2.170742
  H      -2.622839     -7.038838      1.179570
  C      -3.109660     -2.772912      2.461404
  C      -3.907823     -2.082051      1.285948
  C      -3.464427     -0.681306      1.040654
  S      -2.524600     -0.202981     -0.219257
  C      -3.850575      0.355704      2.046609
  O      -4.474371      0.105638      3.066102
  C      -1.607992     -2.548165      2.321377
  C      -0.821333     -3.110011      1.305595
  C       0.534131     -2.792213      1.198303
  C       1.135643     -1.902613      2.091500
  C       0.342713     -1.356673      3.091661
  F       0.905119     -0.501185      3.983380
  C      -1.006410     -1.662771      3.224478
  C      -6.860523     -5.134399      4.218417
  C      -7.077851     -3.849597      3.365742
  C      -6.867615     -2.548882      4.097740
  S      -7.965450     -1.282633      4.023148
  C      -5.675390     -2.370557      4.827134
  O      -4.755275     -3.279362      4.923034
  C      -8.076312     -6.040928      4.190894
  C      -8.532035     -6.614763      5.383415
  C      -9.634717     -7.471906      5.384353
  C     -10.297867     -7.778194      4.194709
  C      -9.826307     -7.201268      3.019829
  F     -10.461087     -7.487601      1.849290
  C      -8.736873     -6.342035      2.990812
  C      -1.459977     -4.443292      5.865432
  C      -2.176975     -4.831428      7.174012
  C      -3.649442     -5.003792      6.873715
  S      -4.257827     -6.537687      6.357728
  C      -4.574119     -4.041707      7.486191
  O      -5.796654     -4.121367      7.539381
  C       0.059132     -4.389080      5.927238
  C       0.800385     -4.231464      4.746252
  C       2.190429     -4.146260      4.785648
  C       2.875867     -4.218518      6.001712
  C       2.124700     -4.375697      7.157917
  F       2.768357     -4.450658      8.354755
  C       0.736095     -4.464274      7.149540
  H      -3.405511     -2.230104      3.367264
  H      -4.964285     -2.087925      1.594219
  H      -3.785148     -2.660127      0.362869
  H      -3.504682      1.385177      1.795106
  H      -1.264371     -3.768579      0.560513
  H       1.130899     -3.232368      0.397912
  H       2.191461     -1.641110      2.024916
  H      -1.585267     -1.201021      4.026518
  H      -6.732612     -4.850362      5.279199
  H      -6.371762     -3.893540      2.519417
  H      -8.088389     -3.836270      2.943497
  H      -5.483098     -1.424672      5.344388
  H      -8.015409     -6.379629      6.315998
  H      -9.987011     -7.903758      6.322244
  H     -11.164103     -8.439313      4.168168
  H      -8.415218     -5.918423      2.038295
  H      -1.788274     -3.413268      5.621434
  H      -1.760056     -5.766158      7.579586
  H      -2.034012     -4.041467      7.928549
  H      -4.052768     -3.149554      7.921999
  H       0.274090     -4.165847      3.793653
  H       2.750992     -4.016148      3.858844
  H       3.962328     -4.153288      6.059537
  H       0.211082     -4.590862      8.095471
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.996216991653
  N      -3.548452     -4.129416      2.636201
  C      -3.504874     -5.048619      1.518725
  C      -2.654591     -6.234646      1.943312
  N      -3.264554     -6.800266      3.184174
  C      -4.439387     -7.658240      2.821165
  C      -5.636429     -7.268645      3.662047
  N      -5.628938     -5.826638      3.727055
  Mo     -3.903975     -4.972047      4.440359
  N      -1.956984     -5.310604      4.782390
  C      -1.297404     -6.595079      4.628562
  C      -2.265632     -7.568094      3.969388
  H      -0.982295     -7.009219      5.604453
  H      -0.375601     -6.481659      4.028502
  H      -2.822465     -8.120558      4.734009
  H      -1.748109     -8.288046      3.312856
  H      -6.551980     -7.646823      3.181583
  H      -5.590781     -7.735813      4.668840
  H      -4.673719     -7.482365      1.763953
  H      -4.168546     -8.717286      2.939187
  H      -3.101486     -4.599485      0.601546
  H      -4.532804     -5.396488      1.290446
  H      -1.640005     -5.890710      2.180253
  H      -2.597981     -7.020815      1.172325
  C      -3.099565     -2.763594      2.462750
  C      -3.897518     -2.063535      1.291585
  C      -3.448511     -0.664752      1.049139
  S      -2.501559     -0.187226     -0.205689
  C      -3.827355      0.368498      2.062185
  O      -4.446431      0.113501      3.083272
  C      -1.596846     -2.547105      2.318629
  C      -0.815885     -3.107472      1.297725
  C       0.541002     -2.795642      1.187950
  C       1.149429     -1.912857      2.083219
  C       0.361926     -1.367092      3.087874
  F       0.930808     -0.517573      3.981457
  C      -0.988344     -1.666893      3.222921
  C      -6.862190     -5.129653      4.206772
  C      -7.090924     -3.852309      3.348168
  C      -6.870602     -2.544041      4.064757
  S      -7.957116     -1.268546      3.966923
  C      -5.680397     -2.364534      4.797285
  O      -4.762879     -3.273970      4.906344
  C      -8.072350     -6.043907      4.205335
  C      -8.490779     -6.625678      5.408047
  C      -9.583415     -7.495182      5.435014
  C     -10.273929     -7.805674      4.262030
  C      -9.840396     -7.219522      3.077193
  F     -10.500946     -7.511335      1.922511
  C      -8.761338     -6.348199      3.022027
  C      -1.474920     -4.444947      5.864619
  C      -2.200637     -4.832713      7.167223
  C      -3.670997     -5.004198      6.852970
  S      -4.276707     -6.539808      6.338547
  C      -4.600876     -4.047028      7.465005
  O      -5.822880     -4.135040      7.517010
  C       0.044221     -4.391364      5.933396
  C       0.789695     -4.234159      4.755580
  C       2.179719     -4.148432      4.800129
  C       2.860779     -4.220798      6.018498
  C       2.105201     -4.378480      7.172092
  F       2.744062     -4.453684      8.371387
  C       0.716648     -4.466870      7.158469
  H      -3.390401     -2.223287      3.371318
  H      -4.952531     -2.064264      1.604908
  H      -3.782027     -2.641155      0.367173
  H      -3.482131      1.398690      1.812904
  H      -1.263018     -3.765605      0.554681
  H       1.133110     -3.234388      0.383362
  H       2.205771     -1.654206      2.013261
  H      -1.562611     -1.204807      4.028038
  H      -6.723944     -4.837827      5.263719
  H      -6.397956     -3.903325      2.491073
  H      -8.106847     -3.840625      2.938394
  H      -5.486901     -1.413491      5.304905
  H      -7.952480     -6.387013      6.327203
  H      -9.905950     -7.934046      6.380348
  H     -11.132468     -8.477271      4.256055
  H      -8.469402     -5.919486      2.062360
  H      -1.802110     -3.415449      5.617558
  H      -1.787761     -5.766867      7.577729
  H      -2.063560     -4.042285      7.922586
  H      -4.085184     -3.150643      7.898257
  H       0.266701     -4.171347      3.801156
  H       2.743693     -4.018483      3.875262
  H       3.947023     -4.155580      6.080176
  H       0.187959     -4.592112      8.102562
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.996267408607
  N      -3.545985     -4.127732      2.639981
  C      -3.500106     -5.047704      1.523072
  C      -2.651086     -6.233008      1.950159
  N      -3.265269     -6.800590      3.188090
  C      -4.441189     -7.655158      2.820198
  C      -5.636954     -7.267667      3.663713
  N      -5.629202     -5.825204      3.733066
  Mo     -3.905201     -4.971596      4.444443
  N      -1.959152     -5.312456      4.789835
  C      -1.302140     -6.599041      4.638108
  C      -2.269849     -7.570584      3.974748
  H      -0.992962     -7.015096      5.615152
  H      -0.377312     -6.486896      4.042795
  H      -2.829509     -8.122590      4.737718
  H      -1.752002     -8.290769      3.318808
  H      -6.553864     -7.644426      3.185147
  H      -5.588687     -7.736911      4.669361
  H      -4.674755     -7.473065      1.763984
  H      -4.171933     -8.715188      2.932688
  H      -3.095257     -4.598298      0.606307
  H      -4.527041     -5.395123      1.291131
  H      -1.637722     -5.889651      2.191188
  H      -2.591300     -7.018498      1.178145
  C      -3.099065     -2.761535      2.466390
  C      -3.896388     -2.061922      1.293796
  C      -3.450147     -0.662353      1.051267
  S      -2.494755     -0.184559     -0.197421
  C      -3.837810      0.369512      2.062111
  O      -4.454047      0.109258      3.083851
  C      -1.596044     -2.546695      2.321414
  C      -0.814243     -3.110211      1.302997
  C       0.542177     -2.796608      1.191241
  C       1.149805     -1.909409      2.082661
  C       0.361664     -1.360458      3.085092
  F       0.929279     -0.505683      3.974557
  C      -0.988319     -1.660892      3.221241
  C      -6.866183     -5.128485      4.208497
  C      -7.094875     -3.851668      3.351187
  C      -6.865382     -2.541594      4.062087
  S      -7.941796     -1.258154      3.952069
  C      -5.676105     -2.363032      4.796216
  O      -4.759364     -3.272646      4.912047
  C      -8.073905     -6.045533      4.202615
  C      -8.497678     -6.623282      5.405642
  C      -9.588309     -7.495570      5.429731
  C     -10.271449     -7.812462      4.254202
  C      -9.833690     -7.228790      3.069673
  F     -10.486690     -7.527490      1.912566
  C      -8.756937     -6.354458      3.016895
  C      -1.475674     -4.445164      5.868955
  C      -2.198051     -4.834200      7.173171
  C      -3.668840     -5.003395      6.859815
  S      -4.274446     -6.537387      6.344275
  C      -4.596426     -4.039648      7.463066
  O      -5.819037     -4.124079      7.513817
  C       0.044114     -4.391221      5.932181
  C       0.783960     -4.230915      4.751674
  C       2.174435     -4.148317      4.789986
  C       2.861336     -4.226498      6.004658
  C       2.110853     -4.387526      7.161352
  F       2.754948     -4.469103      8.357367
  C       0.722098     -4.473238      7.153921
  H      -3.389529     -2.220266      3.374313
  H      -4.951597     -2.065144      1.606404
  H      -3.779010     -2.640694      0.370186
  H      -3.502819      1.402563      1.811082
  H      -1.259382     -3.775865      0.565405
  H       1.134461     -3.236972      0.387651
  H       2.205249     -1.647620      2.010060
  H      -1.562632     -1.195712      4.024564
  H      -6.733327     -4.836560      5.265981
  H      -6.410159     -3.905613      2.487376
  H      -8.113737     -3.836040      2.948271
  H      -5.481857     -1.408906      5.297742
  H      -7.965408     -6.379168      6.326752
  H      -9.914564     -7.932236      6.374862
  H     -11.127411     -8.487357      4.246186
  H      -8.461559     -5.927957      2.057242
  H      -1.804876     -3.416359      5.622246
  H      -1.785119     -5.769720      7.580079
  H      -2.057500     -4.045241      7.929578
  H      -4.078439     -3.142614      7.891781
  H       0.256044     -4.166796      3.800122
  H       2.734296     -4.016833      3.862785
  H       3.948030     -4.163883      6.061190
  H       0.197495     -4.600588      8.100111
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.996310314644
  N      -3.543508     -4.120966      2.636941
  C      -3.492093     -5.038769      1.518505
  C      -2.645197     -6.225743      1.946073
  N      -3.264778     -6.797050      3.179422
  C      -4.440046     -7.648631      2.803206
  C      -5.636604     -7.265024      3.647066
  N      -5.628097     -5.822716      3.723027
  Mo     -3.907641     -4.971175      4.439466
  N      -1.963966     -5.315228      4.789511
  C      -1.310666     -6.604169      4.644314
  C      -2.274165     -7.571321      3.967558
  H      -1.017026     -7.023011      5.625125
  H      -0.377544     -6.494370      4.061885
  H      -2.838470     -8.128133      4.723628
  H      -1.752393     -8.287516      3.310450
  H      -6.553704     -7.638793      3.166717
  H      -5.588994     -7.738503      4.650839
  H      -4.670776     -7.459883      1.747608
  H      -4.171377     -8.709421      2.909873
  H      -3.084221     -4.586320      0.604404
  H      -4.518156     -5.385100      1.281062
  H      -1.632896     -5.884237      2.193383
  H      -2.581902     -7.009124      1.172048
  C      -3.094932     -2.755316      2.466380
  C      -3.892490     -2.052595      1.294882
  C      -3.443853     -0.654093      1.050254
  S      -2.484479     -0.180673     -0.197180
  C      -3.832322      0.380508      2.057918
  O      -4.436168      0.119739      3.086919
  C      -1.591325     -2.543131      2.321150
  C      -0.808953     -3.107636      1.303801
  C       0.548160     -2.796423      1.193848
  C       1.156557     -1.911182      2.086450
  C       0.367941     -1.360963      3.087777
  F       0.935845     -0.507366      3.978124
  C      -0.982802     -1.658404      3.221684
  C      -6.865339     -5.127557      4.203769
  C      -7.103182     -3.855944      3.343853
  C      -6.861140     -2.540340      4.040745
  S      -7.925911     -1.248619      3.910914
  C      -5.673516     -2.359571      4.776810
  O      -4.758157     -3.269214      4.906785
  C      -8.069026     -6.049501      4.211384
  C      -8.471736     -6.633565      5.418899
  C      -9.558041     -7.510672      5.456391
  C     -10.258132     -7.825797      4.290451
  C      -9.841480     -7.235473      3.101711
  F     -10.512349     -7.531100      1.954112
  C      -8.769487     -6.356235      3.035469
  C      -1.483625     -4.446732      5.869126
  C      -2.210343     -4.835871      7.171379
  C      -3.680801     -5.005605      6.853183
  S      -4.283828     -6.539599      6.334303
  C      -4.610063     -4.041649      7.453378
  O      -5.832805     -4.126570      7.501864
  C       0.036079     -4.393090      5.935387
  C       0.777879     -4.234929      4.756107
  C       2.168471     -4.155670      4.796587
  C       2.853280     -4.234443      6.012337
  C       2.100532     -4.393233      7.168005
  F       2.742431     -4.475660      8.365081
  C       0.711674     -4.476025      7.158333
  H      -3.384043     -2.214967      3.375222
  H      -4.946981     -2.054526      1.609779
  H      -3.777561     -2.632752      0.371820
  H      -3.508773      1.415125      1.798853
  H      -1.253715     -3.772801      0.565697
  H       1.140416     -3.236928      0.390313
  H       2.212378     -1.650642      2.014865
  H      -1.556856     -1.192556      4.024785
  H      -6.726237     -4.831163      5.259139
  H      -6.434202     -3.915504      2.467989
  H      -8.128320     -3.839721      2.956546
  H      -5.479428     -1.399980      5.267781
  H      -7.926467     -6.390235      6.332567
  H      -9.867836     -7.952318      6.404752
  H     -11.111273     -8.504280      4.293298
  H      -8.492110     -5.923889      2.073005
  H      -1.812596     -3.418193      5.620961
  H      -1.798701     -5.771656      7.578936
  H      -2.071881     -4.047777      7.929069
  H      -4.093310     -3.144224      7.882550
  H       0.251040     -4.171244      3.803936
  H       2.730172     -4.026782      3.870159
  H       3.940020     -4.174321      6.070426
  H       0.185108     -4.601506      8.103733
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.996376835504
  N      -3.547673     -4.114139      2.639624
  C      -3.496131     -5.030215      1.520001
  C      -2.647263     -6.218324      1.943050
  N      -3.265194     -6.794795      3.174354
  C      -4.439103     -7.646177      2.794816
  C      -5.635511     -7.266189      3.640652
  N      -5.626410     -5.824327      3.722104
  Mo     -3.911438     -4.973174      4.441704
  N      -1.967492     -5.315794      4.788797
  C      -1.316071     -6.605528      4.648636
  C      -2.274044     -7.570331      3.959987
  H      -1.035270     -7.026435      5.632568
  H      -0.376078     -6.496091      4.077411
  H      -2.838230     -8.135075      4.710256
  H      -1.747234     -8.279886      3.299763
  H      -6.553515     -7.638514      3.161093
  H      -5.585995     -7.742473      4.643013
  H      -4.669905     -7.453567      1.739978
  H      -4.169262     -8.707161      2.896926
  H      -3.093384     -4.575151      0.605072
  H      -4.522953     -5.377343      1.285249
  H      -1.635250     -5.876756      2.192238
  H      -2.582411     -6.998875      1.166486
  C      -3.093380     -2.750833      2.472226
  C      -3.892932     -2.041115      1.304451
  C      -3.436482     -0.645902      1.055214
  S      -2.471400     -0.183371     -0.191670
  C      -3.817162      0.395122      2.059462
  O      -4.396313      0.137584      3.103190
  C      -1.589356     -2.541153      2.322818
  C      -0.807915     -3.111666      1.308250
  C       0.549300     -2.802299      1.195575
  C       1.159436     -1.913241      2.082750
  C       0.371813     -1.357061      3.081535
  F       0.941191     -0.499181      3.966628
  C      -0.978975     -1.652534      3.218174
  C      -6.865646     -5.129588      4.200565
  C      -7.109220     -3.864470      3.335574
  C      -6.849462     -2.541782      4.012949
  S      -7.895073     -1.237707      3.847681
  C      -5.667930     -2.357898      4.756703
  O      -4.754646     -3.267395      4.911347
  C      -8.066307     -6.055337      4.215219
  C      -8.459701     -6.639716      5.425994
  C      -9.544062     -7.518676      5.471311
  C     -10.251745     -7.835223      4.310472
  C      -9.844307     -7.244635      3.118833
  F     -10.523480     -7.541102      1.976296
  C      -8.774513     -6.363474      3.044688
  C      -1.488472     -4.445754      5.869136
  C      -2.216703     -4.835962      7.170376
  C      -3.686945     -5.010402      6.850059
  S      -4.282424     -6.547755      6.331111
  C      -4.618917     -4.050084      7.452622
  O      -5.841190     -4.138980      7.503009
  C       0.030891     -4.392054      5.937349
  C       0.773496     -4.230331      4.759300
  C       2.164166     -4.154080      4.800974
  C       2.847921     -4.238731      6.016866
  C       2.093961     -4.400043      7.171493
  F       2.734840     -4.487405      8.368704
  C       0.705049     -4.480442      7.160466
  H      -3.378190     -2.211448      3.382998
  H      -4.945370     -2.037290      1.625768
  H      -3.785471     -2.623874      0.382215
  H      -3.508127      1.430340      1.785977
  H      -1.253187     -3.779697      0.573305
  H       1.140222     -3.247544      0.393673
  H       2.215326     -1.653831      2.008798
  H      -1.551103     -1.182951      4.020418
  H      -6.725012     -4.828066      5.254316
  H      -6.459742     -3.934103      2.445897
  H      -8.141708     -3.844318      2.967883
  H      -5.475564     -1.390940      5.233360
  H      -7.908680     -6.394803      6.335773
  H      -9.846873     -7.960104      6.422007
  H     -11.103715     -8.515074      4.319658
  H      -8.506090     -5.929853      2.080215
  H      -1.817794     -3.417458      5.620545
  H      -1.804434     -5.771746      7.577532
  H      -2.080038     -4.049091      7.929517
  H      -4.104623     -3.151417      7.881930
  H       0.247021     -4.161720      3.807269
  H       2.726694     -4.023490      3.875356
  H       3.934702     -4.180864      6.075779
  H       0.177353     -4.607903      8.104997
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.996465354465
  N      -3.556625     -4.104045      2.644692
  C      -3.503487     -5.016617      1.522533
  C      -2.649793     -6.204798      1.938487
  N      -3.264872     -6.789696      3.166590
  C      -4.436534     -7.641602      2.783141
  C      -5.632885     -7.268839      3.632342
  N      -5.623807     -5.828280      3.724272
  Mo     -3.916692     -4.975829      4.445852
  N      -1.972255     -5.315564      4.787362
  C      -1.322690     -6.606042      4.653722
  C      -2.272497     -7.567233      3.948056
  H      -1.058403     -7.029676      5.641296
  H      -0.373647     -6.497398      4.097420
  H      -2.835925     -8.144968      4.688932
  H      -1.737775     -8.266124      3.282794
  H      -6.551112     -7.639150      3.151735
  H      -5.582013     -7.751406      4.631711
  H      -4.669269     -7.443522      1.729699
  H      -4.164482     -8.702763      2.878009
  H      -3.106365     -4.557187      0.607508
  H      -4.530011     -5.367354      1.290138
  H      -1.638497     -5.861389      2.189644
  H      -2.582213     -6.980686      1.157779
  C      -3.094298     -2.743671      2.482355
  C      -3.901072     -2.022346      1.324154
  C      -3.428764     -0.635059      1.061977
  S      -2.470319     -0.193731     -0.197080
  C      -3.777946      0.418476      2.065187
  O      -4.306986      0.171685      3.137329
  C      -1.590408     -2.538583      2.322726
  C      -0.815492     -3.112547      1.305186
  C       0.542520     -2.808845      1.186829
  C       1.160140     -1.921765      2.070512
  C       0.378650     -1.361651      3.072068
  F       0.955472     -0.506174      3.954670
  C      -0.972393     -1.652230      3.215065
  C      -6.865302     -5.132926      4.196277
  C      -7.113666     -3.877485      3.320708
  C      -6.830170     -2.545176      3.970233
  S      -7.847488     -1.225139      3.748663
  C      -5.660766     -2.357457      4.729843
  O      -4.752450     -3.266945      4.922525
  C      -8.063117     -6.062729      4.220733
  C      -8.444241     -6.647691      5.435349
  C      -9.525646     -7.529463      5.490820
  C     -10.242742     -7.848497      4.336438
  C      -9.847206     -7.257778      3.141029
  F     -10.535649     -7.556874      2.004642
  C      -8.780462     -6.373800      3.056889
  C      -1.495513     -4.444383      5.869594
  C      -2.226013     -4.834602      7.169614
  C      -3.695594     -5.018670      6.847495
  S      -4.278400     -6.561719      6.328009
  C      -4.634310     -4.067258      7.455535
  O      -5.855566     -4.165526      7.507209
  C       0.023430     -4.391059      5.941722
  C       0.769125     -4.230558      4.765437
  C       2.159773     -4.155399      4.810674
  C       2.840116     -4.239905      6.028449
  C       2.083009     -4.399592      7.181257
  F       2.720869     -4.486106      8.380106
  C       0.694150     -4.479272      7.166562
  H      -3.369552     -2.207213      3.397620
  H      -4.948040     -2.003429      1.662122
  H      -3.814490     -2.610203      0.403081
  H      -3.488321      1.451941      1.765216
  H      -1.266237     -3.777311      0.570756
  H       1.127981     -3.257709      0.382913
  H       2.216958     -1.667531      1.992476
  H      -1.538730     -1.180745      4.020265
  H      -6.724154     -4.822575      5.247347
  H      -6.489037     -3.963932      2.415044
  H      -8.154855     -3.850867      2.978331
  H      -5.471069     -1.381765      5.189155
  H      -7.885758     -6.400908      6.340114
  H      -9.819245     -7.970589      6.444527
  H     -11.092928     -8.530412      4.353593
  H      -8.522697     -5.939545      2.089792
  H      -1.825008     -3.416540      5.619606
  H      -1.811698     -5.768279      7.579974
  H      -2.093705     -4.046816      7.928399
  H      -4.126319     -3.166420      7.887704
  H       0.245357     -4.160720      3.811971
  H       2.724801     -4.025865      3.886459
  H       3.926779     -4.182733      6.090010
  H       0.163725     -4.605457      8.109691
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.996575917228
  N      -3.570435     -4.093101      2.655343
  C      -3.519646     -5.001243      1.529736
  C      -2.657471     -6.187918      1.934689
  N      -3.265206     -6.784348      3.160364
  C      -4.433974     -7.639296      2.776155
  C      -5.630203     -7.274356      3.629574
  N      -5.622493     -5.835350      3.731050
  Mo     -3.924977     -4.980522      4.454825
  N      -1.977556     -5.312390      4.785445
  C      -1.326698     -6.601987      4.655311
  C      -2.267490     -7.561575      3.934716
  H      -1.073948     -7.028218      5.644941
  H      -0.371117     -6.491896      4.110543
  H      -2.826515     -8.154706      4.666632
  H      -1.724510     -8.247557      3.262603
  H      -6.548407     -7.644239      3.148631
  H      -5.576672     -7.761863      4.626492
  H      -4.670818     -7.437757      1.724222
  H      -4.158153     -8.700045      2.864858
  H      -3.131702     -4.536974      0.613400
  H      -4.545805     -5.357308      1.303368
  H      -1.647254     -5.840021      2.185360
  H      -2.587383     -6.957764      1.148439
  C      -3.095542     -2.737113      2.500586
  C      -3.916182     -1.995857      1.361979
  C      -3.419663     -0.621593      1.080137
  S      -2.485343     -0.209030     -0.205578
  C      -3.706942      0.447142      2.088154
  O      -4.161153      0.216124      3.196869
  C      -1.592670     -2.539383      2.322164
  C      -0.831330     -3.116200      1.295893
  C       0.527338     -2.820372      1.164707
  C       1.158687     -1.936949      2.042277
  C       0.389877     -1.372272      3.051250
  F       0.979934     -0.519395      3.927713
  C      -0.960756     -1.656863      3.208573
  C      -6.866701     -5.138676      4.191429
  C      -7.117139     -3.895579      3.299905
  C      -6.804162     -2.551980      3.913330
  S      -7.782056     -1.213911      3.615400
  C      -5.652594     -2.359352      4.696053
  O      -4.754297     -3.268704      4.940640
  C      -8.062057     -6.072186      4.224270
  C      -8.436600     -6.653489      5.442589
  C      -9.515358     -7.537740      5.506099
  C     -10.236373     -7.863288      4.355830
  C      -9.846990     -7.276670      3.156495
  F     -10.538895     -7.582398      2.023872
  C      -8.782761     -6.390320      3.064563
  C      -1.503693     -4.441086      5.870878
  C      -2.235497     -4.832199      7.169251
  C      -3.703425     -5.030976      6.844896
  S      -4.267191     -6.582912      6.326396
  C      -4.653273     -4.095402      7.462759
  O      -5.872634     -4.209759      7.516821
  C       0.014754     -4.386654      5.947308
  C       0.764436     -4.227976      4.772975
  C       2.154852     -4.150871      4.822742
  C       2.830882     -4.231404      6.043230
  C       2.070143     -4.389009      7.193760
  F       2.704290     -4.471349      8.394898
  C       0.681453     -4.470923      7.174500
  H      -3.352869     -2.207060      3.424509
  H      -4.952430     -1.951933      1.729431
  H      -3.867883     -2.588069      0.440987
  H      -3.436220      1.475988      1.756245
  H      -1.292954     -3.775367      0.563377
  H       1.102102     -3.273303      0.355364
  H       2.216386     -1.689737      1.954565
  H      -1.516370     -1.182825      4.019638
  H      -6.728643     -4.816634      5.239223
  H      -6.519942     -4.005854      2.378864
  H      -8.166967     -3.860023      2.985363
  H      -5.465201     -1.373311      5.133765
  H      -7.874738     -6.402168      6.344064
  H      -9.804052     -7.975443      6.462838
  H     -11.084950     -8.547012      4.379102
  H      -8.530330     -5.959218      2.094691
  H      -1.833876     -3.413859      5.619433
  H      -1.816573     -5.761660      7.584949
  H      -2.110924     -4.041688      7.926351
  H      -4.155869     -3.191009      7.899777
  H       0.244457     -4.159911      3.817326
  H       2.722938     -4.022949      3.900181
  H       3.917244     -4.172512      6.108344
  H       0.147912     -4.595672      8.115971
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.996706528296
  N      -3.579422     -4.088306      2.666403
  C      -3.530737     -4.991891      1.537259
  C      -2.662795     -6.176990      1.933952
  N      -3.265927     -6.782418      3.157024
  C      -4.434973     -7.636388      2.772306
  C      -5.629312     -7.277434      3.631667
  N      -5.621292     -5.839813      3.744107
  Mo     -3.928976     -4.985783      4.464794
  N      -1.979343     -5.313736      4.784728
  C      -1.328824     -6.603806      4.655964
  C      -2.265015     -7.561201      3.925382
  H      -1.082210     -7.032221      5.646158
  H      -0.369748     -6.494190      4.117350
  H      -2.821044     -8.165360      4.650409
  H      -1.717486     -8.238014      3.247499
  H      -6.548352     -7.645318      3.150908
  H      -5.572730     -7.770232      4.625825
  H      -4.676914     -7.428571      1.722680
  H      -4.158495     -8.697627      2.852874
  H      -3.145907     -4.523229      0.621730
  H      -4.555522     -5.351251      1.311628
  H      -1.653490     -5.825868      2.184098
  H      -2.591428     -6.941819      1.142808
  C      -3.098523     -2.734149      2.516791
  C      -3.935086     -1.981755      1.395604
  C      -3.428608     -0.616292      1.094612
  S      -2.519502     -0.221959     -0.213858
  C      -3.669813      0.463627      2.104095
  O      -4.058200      0.243460      3.239330
  C      -1.597314     -2.539919      2.322083
  C      -0.847444     -3.112226      1.284537
  C       0.511892     -2.822203      1.144812
  C       1.154612     -1.947547      2.023087
  C       0.396404     -1.384866      3.041368
  F       0.997435     -0.539797      3.918203
  C      -0.953898     -1.665271      3.208519
  C      -6.866724     -5.138957      4.190797
  C      -7.115603     -3.906541      3.283051
  C      -6.765576     -2.553619      3.856863
  S      -7.694421     -1.196864      3.478398
  C      -5.631876     -2.359147      4.662622
  O      -4.751156     -3.270777      4.962346
  C      -8.061581     -6.073840      4.227702
  C      -8.435307     -6.651906      5.447369
  C      -9.512465     -7.538028      5.513200
  C     -10.232466     -7.868694      4.363497
  C      -9.843726     -7.285229      3.162351
  F     -10.533744     -7.596305      2.030022
  C      -8.780696     -6.397449      3.068238
  C      -1.507570     -4.443132      5.872857
  C      -2.238715     -4.833775      7.171130
  C      -3.705172     -5.044933      6.846729
  S      -4.252162     -6.603198      6.326477
  C      -4.665566     -4.125333      7.474100
  O      -5.883194     -4.254799      7.528387
  C       0.010788     -4.385900      5.951381
  C       0.763379     -4.228391      4.778300
  C       2.153338     -4.144433      4.831725
  C       2.826198     -4.217251      6.054559
  C       2.063166     -4.373925      7.203489
  F       2.694452     -4.448495      8.406710
  C       0.674835     -4.462156      7.180679
  H      -3.340664     -2.210126      3.447898
  H      -4.961083     -1.921573      1.789228
  H      -3.919543     -2.577011      0.475349
  H      -3.422260      1.489682      1.746163
  H      -1.317812     -3.763292      0.550408
  H       1.077943     -3.273617      0.328483
  H       2.213145     -1.706054      1.929191
  H      -1.501212     -1.193506      4.026403
  H      -6.734819     -4.805728      5.235625
  H      -6.548810     -4.045665      2.347164
  H      -8.173450     -3.857478      2.997943
  H      -5.441483     -1.363494      5.077444
  H      -7.873770     -6.397622      6.348272
  H      -9.800328     -7.973564      6.471172
  H     -11.079823     -8.553930      4.388356
  H      -8.527639     -5.969454      2.097206
  H      -1.838985     -3.416634      5.620020
  H      -1.814890     -5.757964      7.593756
  H      -2.121039     -4.038448      7.924312
  H      -4.178284     -3.218749      7.917979
  H       0.246637     -4.165144      3.820613
  H       2.723616     -4.016776      3.910407
  H       3.912121     -4.152914      6.122519
  H       0.139170     -4.585739      8.121041
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.996851295400
  N      -3.589183     -4.082591      2.674171
  C      -3.544629     -4.981213      1.540930
  C      -2.670582     -6.164088      1.929125
  N      -3.268593     -6.778719      3.149860
  C      -4.438378     -7.631642      2.765302
  C      -5.631736     -7.277282      3.628819
  N      -5.623942     -5.840803      3.752086
  Mo     -3.934817     -4.988722      4.469560
  N      -1.982127     -5.311665      4.779358
  C      -1.330253     -6.601626      4.648336
  C      -2.263614     -7.558423      3.912056
  H      -1.083517     -7.032160      5.637381
  H      -0.370906     -6.490859      4.110635
  H      -2.816326     -8.171397      4.632072
  H      -1.713642     -8.227631      3.228467
  H      -6.550878     -7.642905      3.146681
  H      -5.573540     -7.774686      4.620565
  H      -4.684515     -7.419349      1.717487
  H      -4.161866     -8.693222      2.840205
  H      -3.161927     -4.508117      0.626642
  H      -4.567846     -5.343235      1.316027
  H      -1.662521     -5.809041      2.177925
  H      -2.598409     -6.923939      1.132885
  C      -3.098052     -2.730754      2.530793
  C      -3.944149     -1.966127      1.425086
  C      -3.427389     -0.608630      1.111920
  S      -2.541308     -0.224001     -0.214425
  C      -3.626618      0.476288      2.126833
  O      -3.962722      0.260429      3.279194
  C      -1.597668     -2.544280      2.324656
  C      -0.857631     -3.114131      1.278197
  C       0.502840     -2.830973      1.132305
  C       1.155473     -1.963835      2.011135
  C       0.406331     -1.400884      3.036036
  F       1.016546     -0.561414      3.912209
  C      -0.944101     -1.676088      3.210656
  C      -6.869210     -5.137224      4.191047
  C      -7.122529     -3.915348      3.268854
  C      -6.731070     -2.554921      3.798569
  S      -7.610035     -1.184358      3.342307
  C      -5.613331     -2.357821      4.624149
  O      -4.754392     -3.271510      4.980078
  C      -8.061553     -6.075532      4.236453
  C      -8.427026     -6.654054      5.457778
  C      -9.499458     -7.545814      5.528625
  C     -10.222630     -7.881202      4.381999
  C      -9.842237     -7.296542      3.178594
  F     -10.534565     -7.612264      2.049069
  C      -8.783560     -6.403849      3.079550
  C      -1.513994     -4.443414      5.871426
  C      -2.245320     -4.833600      7.169112
  C      -3.709319     -5.058234      6.843194
  S      -4.237779     -6.622981      6.319768
  C      -4.683658     -4.157761      7.478985
  O      -5.899173     -4.305563      7.530451
  C       0.004277     -4.383214      5.953503
  C       0.762148     -4.232997      4.782429
  C       2.151552     -4.142091      4.841670
  C       2.818984     -4.200728      6.068406
  C       2.051492     -4.351020      7.214947
  F       2.677413     -4.412578      8.421790
  C       0.663585     -4.445662      7.186434
  H      -3.325388     -2.212038      3.468443
  H      -4.961004     -1.889496      1.839977
  H      -3.959354     -2.561015      0.504370
  H      -3.394810      1.500589      1.753324
  H      -1.335618     -3.759023      0.543520
  H       1.061675     -3.281947      0.310763
  H       2.214966     -1.728240      1.912278
  H      -1.485140     -1.203773      4.032241
  H      -6.740189     -4.792946      5.232228
  H      -6.592561     -4.086134      2.316920
  H      -8.188807     -3.852931      3.019113
  H      -5.415900     -1.352937      5.013818
  H      -7.862457     -6.397170      6.356097
  H      -9.780370     -7.982860      6.487980
  H     -11.066355     -8.570850      4.410524
  H      -8.534930     -5.976296      2.107247
  H      -1.845580     -3.417221      5.617229
  H      -1.815275     -5.750487      7.601206
  H      -2.137475     -4.031055      7.916339
  H      -4.209856     -3.249070      7.932996
  H       0.250818     -4.180694      3.821269
  H       2.725890     -4.019870      3.922053
  H       3.904315     -4.130767      6.141059
  H       0.124173     -4.564012      8.125316
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.996666844217
  N      -3.595158     -4.083306      2.662054
  C      -3.562277     -4.981132      1.526588
  C      -2.689548     -6.162129      1.915052
  N      -3.284054     -6.772660      3.140305
  C      -4.460972     -7.621114      2.767426
  C      -5.651981     -7.256876      3.629850
  N      -5.644351     -5.819527      3.752427
  Mo     -3.938356     -4.973169      4.452503
  N      -1.980735     -5.296543      4.755922
  C      -1.324188     -6.585700      4.603713
  C      -2.274435     -7.550767      3.900031
  H      -1.034791     -7.012782      5.581549
  H      -0.387475     -6.471611      4.028627
  H      -2.823965     -8.148569      4.634881
  H      -1.740414     -8.232938      3.216499
  H      -6.570215     -7.621093      3.145019
  H      -5.596115     -7.750044      4.623575
  H      -4.710490     -7.416197      1.718879
  H      -4.190868     -8.683284      2.852032
  H      -3.167910     -4.509978      0.615658
  H      -4.583899     -5.338037      1.297718
  H      -1.681268     -5.805368      2.154980
  H      -2.624861     -6.924379      1.119077
  C      -3.087711     -2.731918      2.519242
  C      -3.903384     -1.972619      1.395721
  C      -3.386079     -0.611508      1.107514
  S      -2.490066     -0.193136     -0.202071
  C      -3.608570      0.456065      2.138066
  O      -4.014446      0.223459      3.264949
  C      -1.582838     -2.564518      2.340242
  C      -0.833876     -3.137094      1.300493
  C       0.530056     -2.859635      1.171201
  C       1.175184     -1.994207      2.058723
  C       0.417470     -1.426941      3.074524
  F       1.019258     -0.586156      3.955743
  C      -0.936338     -1.696704      3.232899
  C      -6.884506     -5.123418      4.207455
  C      -7.171033     -3.896502      3.296396
  C      -6.760289     -2.537324      3.810581
  S      -7.648269     -1.162949      3.371421
  C      -5.630139     -2.345026      4.621903
  O      -4.773005     -3.259334      4.980839
  C      -8.066548     -6.074241      4.255554
  C      -8.417062     -6.670788      5.470930
  C      -9.474648     -7.581928      5.535131
  C     -10.196712     -7.916669      4.387246
  C      -9.832602     -7.310930      3.188473
  F     -10.523002     -7.625140      2.057899
  C      -8.788237     -6.400475      3.095943
  C      -1.513515     -4.438299      5.852686
  C      -2.241737     -4.824285      7.153171
  C      -3.702935     -5.052941      6.831309
  S      -4.226301     -6.617198      6.299984
  C      -4.692174     -4.170277      7.470401
  O      -5.906527     -4.333776      7.509509
  C       0.005741     -4.377915      5.936972
  C       0.773323     -4.255722      4.768459
  C       2.162099     -4.156972      4.836258
  C       2.820841     -4.179882      6.069210
  C       2.045418     -4.305140      7.212897
  F       2.661437     -4.335280      8.426236
  C       0.657928     -4.405999      7.176112
  H      -3.321536     -2.206136      3.452006
  H      -4.931192     -1.892049      1.783446
  H      -3.906540     -2.558204      0.468326
  H      -3.335847      1.481271      1.795118
  H      -1.306702     -3.784242      0.563820
  H       1.097657     -3.311592      0.356244
  H       2.236730     -1.762212      1.971258
  H      -1.489131     -1.215926      4.041459
  H      -6.750845     -4.782731      5.248455
  H      -6.670921     -4.077339      2.329752
  H      -8.245880     -3.845209      3.083136
  H      -5.422928     -1.340705      5.010921
  H      -7.852547     -6.415878      6.369897
  H      -9.742209     -8.037244      6.489883
  H     -11.028306     -8.621351      4.409962
  H      -8.544925     -5.960475      2.127995
  H      -1.839863     -3.409839      5.599381
  H      -1.803448     -5.729670      7.599794
  H      -2.143254     -4.006029      7.885671
  H      -4.232904     -3.263541      7.942832
  H       0.272148     -4.234240      3.801048
  H       2.743707     -4.056059      3.918449
  H       3.905369     -4.103406      6.149230
  H       0.112672     -4.504909      8.113999
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.997034074107
  N      -3.599789     -4.072420      2.670477
  C      -3.557603     -4.965348      1.531729
  C      -2.680829     -6.147684      1.913279
  N      -3.277233     -6.770234      3.130440
  C      -4.448719     -7.619276      2.743144
  C      -5.642555     -7.268446      3.607964
  N      -5.635170     -5.832395      3.746369
  Mo     -3.944246     -4.985363      4.457281
  N      -1.988366     -5.304634      4.762334
  C      -1.335504     -6.595168      4.624341
  C      -2.270172     -7.552042      3.888442
  H      -1.082248     -7.028683      5.610086
  H      -0.379991     -6.482147      4.080990
  H      -2.822154     -8.167308      4.606919
  H      -1.722115     -8.218515      3.200626
  H      -6.560993     -7.628722      3.120841
  H      -5.585520     -7.771857      4.596528
  H      -4.694829     -7.402679      1.696199
  H      -4.174563     -8.681547      2.814818
  H      -3.172204     -4.486811      0.621001
  H      -4.579499     -5.325912      1.303910
  H      -1.674277     -5.790982      2.163205
  H      -2.607914     -6.902666      1.111797
  C      -3.090479     -2.724248      2.535678
  C      -3.919505     -1.948279      1.428048
  C      -3.387499     -0.595895      1.120741
  S      -2.499134     -0.208706     -0.203113
  C      -3.577335      0.487453      2.141232
  O      -3.912727      0.269070      3.293227
  C      -1.587015     -2.555289      2.337375
  C      -0.849173     -3.126462      1.289571
  C       0.513383     -2.851322      1.146227
  C       1.170087     -1.990674      2.028707
  C       0.423609     -1.425546      3.054061
  F       1.037627     -0.592047      3.933286
  C      -0.928928     -1.692574      3.225986
  C      -6.880319     -5.132417      4.194183
  C      -7.156979     -3.917778      3.268976
  C      -6.718932     -2.553935      3.751531
  S      -7.550273     -1.173355      3.228462
  C      -5.606137     -2.354538      4.582264
  O      -4.769195     -3.269851      4.985887
  C      -8.063401     -6.081709      4.259250
  C      -8.397536     -6.670971      5.483889
  C      -9.457062     -7.577169      5.569875
  C     -10.198369     -7.915113      4.435582
  C      -9.850448     -7.317522      3.228477
  F     -10.560687     -7.635038      2.110927
  C      -8.804861     -6.411083      3.114167
  C      -1.525680     -4.441532      5.859531
  C      -2.258879     -4.832085      7.156658
  C      -3.718742     -5.069520      6.828093
  S      -4.228894     -6.638339      6.296498
  C      -4.710146     -4.191509      7.469849
  O      -5.923473     -4.360228      7.513017
  C      -0.007178     -4.377939      5.949395
  C       0.760784     -4.242389      4.783176
  C       2.149189     -4.143676      4.853096
  C       2.806607     -4.180026      6.086135
  C       2.029883     -4.316619      7.227978
  F       2.644910     -4.356910      8.441395
  C       0.642641     -4.417742      7.188836
  H      -3.314154     -2.206954      3.475228
  H      -4.937409     -1.856355      1.837337
  H      -3.944224     -2.539152      0.504811
  H      -3.338885      1.510720      1.769080
  H      -1.330034     -3.768273      0.553954
  H       1.070784     -3.302661      0.323940
  H       2.231135     -1.761141      1.931327
  H      -1.469323     -1.216963      4.046003
  H      -6.745100     -4.780753      5.231481
  H      -6.681263     -4.116140      2.293576
  H      -8.233996     -3.844543      3.072968
  H      -5.393880     -1.341100      4.941808
  H      -7.818796     -6.411987      6.372538
  H      -9.712612     -8.024663      6.531544
  H     -11.032206     -8.616200      4.475847
  H      -8.579446     -5.975383      2.139918
  H      -1.855594     -3.414497      5.605714
  H      -1.820101     -5.739347      7.599490
  H      -2.163886     -4.019375      7.895131
  H      -4.254003     -3.281269      7.938239
  H       0.258896     -4.208268      3.816475
  H       2.730972     -4.032016      3.936806
  H       3.890917     -4.103453      6.167517
  H       0.096153     -4.524117      8.125061
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.997082315805
  N      -3.601374     -4.071014      2.670767
  C      -3.560009     -4.966547      1.534003
  C      -2.682388     -6.150058      1.914877
  N      -3.274898     -6.769758      3.135440
  C      -4.443032     -7.624265      2.750214
  C      -5.638430     -7.272111      3.611737
  N      -5.631738     -5.835360      3.742810
  Mo     -3.942639     -4.984438      4.458338
  N      -1.986935     -5.301160      4.766941
  C      -1.332380     -6.589553      4.628906
  C      -2.265087     -7.547874      3.893335
  H      -1.081513     -7.023450      5.615438
  H      -0.375820     -6.473059      4.087894
  H      -2.814857     -8.162337      4.614276
  H      -1.716057     -8.214346      3.206452
  H      -6.556703     -7.634320      3.125587
  H      -5.582293     -7.772133      4.602065
  H      -4.686107     -7.414835      1.701204
  H      -4.165351     -8.685239      2.828611
  H      -3.183390     -4.488989      0.619362
  H      -4.584738     -5.327191      1.314472
  H      -1.674467     -5.794840      2.162827
  H      -2.611102     -6.906941      1.115615
  C      -3.090313     -2.724898      2.534238
  C      -3.912125     -1.945954      1.422525
  C      -3.376148     -0.591670      1.123434
  S      -2.471266     -0.206512     -0.190070
  C      -3.582920      0.489853      2.141391
  O      -3.946859      0.270851      3.284565
  C      -1.586276     -2.556969      2.334918
  C      -0.850480     -3.136449      1.290991
  C       0.510469     -2.859936      1.139816
  C       1.168968     -1.991589      2.012695
  C       0.425243     -1.421545      3.037232
  F       1.041953     -0.583239      3.909470
  C      -0.926496     -1.688278      3.215517
  C      -6.880126     -5.138376      4.190975
  C      -7.152768     -3.919755      3.273867
  C      -6.739517     -2.557781      3.780880
  S      -7.596942     -1.183006      3.295971
  C      -5.621514     -2.357445      4.604622
  O      -4.769162     -3.270879      4.979104
  C      -8.063500     -6.087195      4.248887
  C      -8.403218     -6.675170      5.473469
  C      -9.466672     -7.576448      5.557427
  C     -10.206771     -7.911254      4.421790
  C      -9.852984     -7.315828      3.215591
  F     -10.563240     -7.630194      2.096961
  C      -8.803939     -6.413523      3.103137
  C      -1.523545     -4.436564      5.862783
  C      -2.258012     -4.830614      7.159081
  C      -3.718950     -5.064440      6.829759
  S      -4.234821     -6.631750      6.300964
  C      -4.703034     -4.176903      7.468228
  O      -5.917341     -4.337231      7.516552
  C      -0.005335     -4.373905      5.952195
  C       0.759854     -4.234511      4.785227
  C       2.148588     -4.140920      4.852347
  C       2.808722     -4.186142      6.083384
  C       2.033803     -4.325885      7.226433
  F       2.651479     -4.373948      8.438128
  C       0.646365     -4.422524      7.189943
  H      -3.317097     -2.205903      3.472212
  H      -4.934350     -1.858502      1.821649
  H      -3.922530     -2.535894      0.498684
  H      -3.332030      1.513172      1.778122
  H      -1.333001     -3.784209      0.561829
  H       1.065380     -3.316196      0.318579
  H       2.228948     -1.760266      1.909381
  H      -1.462815     -1.209797      4.036710
  H      -6.745300     -4.792813      5.230719
  H      -6.655713     -4.097329      2.305139
  H      -8.226676     -3.854484      3.058364
  H      -5.416617     -1.346911      4.974969
  H      -7.826007     -6.417048      6.363342
  H      -9.727421     -8.021401      6.518866
  H     -11.043736     -8.608563      4.460779
  H      -8.577288     -5.977347      2.129278
  H      -1.854201     -3.409247      5.611419
  H      -1.821048     -5.742774      7.593810
  H      -2.158857     -4.024240      7.903575
  H      -4.240079     -3.266101      7.928727
  H       0.254625     -4.193251      3.820454
  H       2.728072     -4.026305      3.935080
  H       3.893393     -4.113568      6.162415
  H       0.101670     -4.530918      8.126964
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.997203312055
  N      -3.613076     -4.058089      2.667523
  C      -3.570922     -4.947783      1.525573
  C      -2.690391     -6.132037      1.898273
  N      -3.280294     -6.760122      3.115420
  C      -4.447172     -7.614337      2.725288
  C      -5.644111     -7.268702      3.587441
  N      -5.637843     -5.832989      3.732224
  Mo     -3.952493     -4.983912      4.447715
  N      -1.994878     -5.296110      4.753737
  C      -1.340511     -6.584377      4.615237
  C      -2.267755     -7.539810      3.868346
  H      -1.098254     -7.022849      5.601967
  H      -0.379958     -6.465565      4.082098
  H      -2.815853     -8.163162      4.582814
  H      -1.714677     -8.197443      3.176266
  H      -6.562223     -7.625947      3.097417
  H      -5.588940     -7.775551      4.574226
  H      -4.688529     -7.401372      1.676667
  H      -4.168277     -8.675267      2.800061
  H      -3.197754     -4.463478      0.613029
  H      -4.595806     -5.308002      1.306707
  H      -1.682989     -5.777093      2.148603
  H      -2.617786     -6.883831      1.094368
  C      -3.084775     -2.716872      2.540226
  C      -3.889881     -1.922624      1.427814
  C      -3.334740     -0.574595      1.133687
  S      -2.422026     -0.197160     -0.176339
  C      -3.529805      0.507058      2.154384
  O      -3.884963      0.287795      3.300117
  C      -1.578222     -2.562923      2.345616
  C      -0.845333     -3.146323      1.301960
  C       0.516975     -2.877359      1.150484
  C       1.180365     -2.012864      2.023242
  C       0.439923     -1.439546      3.048274
  F       1.061839     -0.606345      3.921508
  C      -0.913348     -1.698388      3.226387
  C      -6.887398     -5.140338      4.188492
  C      -7.176989     -3.931485      3.267432
  C      -6.727513     -2.565510      3.732097
  S      -7.543895     -1.187482      3.185034
  C      -5.616333     -2.358001      4.562601
  O      -4.781533     -3.271195      4.977915
  C      -8.062288     -6.098225      4.267677
  C      -8.368717     -6.693552      5.497778
  C      -9.423110     -7.603068      5.602784
  C     -10.187622     -7.938387      4.483622
  C      -9.867263     -7.334957      3.272168
  F     -10.602007     -7.649558      2.169501
  C      -8.827733     -6.424531      3.138628
  C      -1.537172     -4.433374      5.853278
  C      -2.275789     -4.829017      7.147523
  C      -3.733692     -5.074752      6.813792
  S      -4.232481     -6.646243      6.279816
  C      -4.728397     -4.201784      7.456336
  O      -5.940900     -4.376271      7.502682
  C      -0.019383     -4.368502      5.951279
  C       0.754196     -4.238699      4.789061
  C       2.142126     -4.140903      4.865638
  C       2.793447     -4.173153      6.101610
  C       2.010197     -4.304018      7.240156
  F       2.618782     -4.339255      8.456889
  C       0.623397     -4.403939      7.194258
  H      -3.309238     -2.200290      3.480279
  H      -4.913326     -1.821467      1.820690
  H      -3.904101     -2.509924      0.502348
  H      -3.277365      1.529674      1.790324
  H      -1.331340     -3.791024      0.572488
  H       1.069223     -3.336061      0.328817
  H       2.241455     -1.786915      1.919537
  H      -1.446416     -1.217383      4.048206
  H      -6.744154     -4.787271      5.224216
  H      -6.727415     -4.128856      2.279396
  H      -8.258692     -3.853744      3.097011
  H      -5.401540     -1.338779      4.902651
  H      -7.772526     -6.434093      6.374710
  H      -9.657885     -8.053936      6.568167
  H     -11.018146     -8.642230      4.539339
  H      -8.628614     -5.981876      2.161673
  H      -1.867524     -3.405743      5.602339
  H      -1.833284     -5.736123      7.587227
  H      -2.185960     -4.019104      7.889347
  H      -4.276833     -3.288592      7.923104
  H       0.256033     -4.207063      3.820365
  H       2.727798     -4.032379      3.951587
  H       3.877297     -4.097110      6.187991
  H       0.072287     -4.503778      8.128454
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.997258875746
  N      -3.614501     -4.053373      2.659899
  C      -3.571442     -4.940489      1.515192
  C      -2.694263     -6.127137      1.887061
  N      -3.286376     -6.755424      3.103138
  C      -4.454410     -7.607227      2.710765
  C      -5.651482     -7.262025      3.572323
  N      -5.644050     -5.826608      3.722520
  Mo     -3.956608     -4.980550      4.434987
  N      -1.998996     -5.295250      4.744440
  C      -1.346911     -6.584668      4.604738
  C      -2.275178     -7.537772      3.855765
  H      -1.106265     -7.025114      5.590925
  H      -0.386066     -6.466665      4.072131
  H      -2.824873     -8.160723      4.569315
  H      -1.723019     -8.195303      3.162959
  H      -6.569815     -7.615930      3.080439
  H      -5.597734     -7.771284      4.557849
  H      -4.693659     -7.393036      1.661950
  H      -4.177139     -8.668592      2.785306
  H      -3.195063     -4.453958      0.605141
  H      -4.596790     -5.296806      1.293302
  H      -1.686251     -5.775687      2.139090
  H      -2.622675     -6.878057      1.082187
  C      -3.079377     -2.712831      2.536400
  C      -3.867315     -1.915998      1.416010
  C      -3.307696     -0.566508      1.135092
  S      -2.385848     -0.180310     -0.165942
  C      -3.514776      0.508033      2.160483
  O      -3.896019      0.281881      3.296662
  C      -1.570453     -2.565042      2.354737
  C      -0.833495     -3.144979      1.312063
  C       0.529818     -2.877327      1.167868
  C       1.190165     -2.017080      2.047103
  C       0.445782     -1.447175      3.071153
  F       1.064713     -0.617612      3.949893
  C      -0.908612     -1.705010      3.242072
  C      -6.893199     -5.138088      4.187967
  C      -7.197872     -3.934609      3.267523
  C      -6.728795     -2.567193      3.707213
  S      -7.529063     -1.189780      3.135178
  C      -5.617594     -2.355876      4.537487
  O      -4.789888     -3.268499      4.968358
  C      -8.061577     -6.102623      4.281291
  C      -8.343069     -6.705886      5.513664
  C      -9.389886     -7.622438      5.631910
  C     -10.171666     -7.956591      4.524297
  C      -9.876002     -7.345006      3.310686
  F     -10.627556     -7.658651      2.219141
  C      -8.844350     -6.427593      3.163931
  C      -1.543535     -4.433615      5.844654
  C      -2.284492     -4.827298      7.138974
  C      -3.741220     -5.075661      6.804323
  S      -4.236242     -6.646666      6.266339
  C      -4.738937     -4.205541      7.445677
  O      -5.951226     -4.383393      7.490043
  C      -0.025815     -4.368527      5.947212
  C       0.752914     -4.250173      4.787333
  C       2.140550     -4.151640      4.869003
  C       2.786676     -4.171482      6.107833
  C       1.998348     -4.291087      7.244223
  F       2.601554     -4.314406      8.463928
  C       0.611835     -4.391434      7.193311
  H      -3.310027     -2.195164      3.474587
  H      -4.897169     -1.814296      1.792433
  H      -3.868945     -2.499511      0.487951
  H      -3.248096      1.531713      1.809819
  H      -1.317290     -3.785891      0.577735
  H       1.085297     -3.332648      0.346517
  H       2.251705     -1.790966      1.948522
  H      -1.444785     -1.225990      4.063026
  H      -6.742105     -4.781491      5.221107
  H      -6.779061     -4.141664      2.267770
  H      -8.283884     -3.852127      3.126955
  H      -5.397598     -1.332763      4.862505
  H      -7.732978     -6.446896      6.381134
  H      -9.605232     -8.079869      6.598741
  H     -10.996666     -8.665987      4.590574
  H      -8.664223     -5.979299      2.185892
  H      -1.872545     -3.405467      5.593453
  H      -1.840312     -5.731882      7.582138
  H      -2.197407     -4.014323      7.877789
  H      -4.290874     -3.291743      7.914404
  H       0.258987     -4.228035      3.816283
  H       2.730004     -4.052101      3.956352
  H       3.870126     -4.094626      6.198190
  H       0.057050     -4.481824      8.126279
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.997283823395
  N      -3.617932     -4.048235      2.657794
  C      -3.576917     -4.934135      1.511650
  C      -2.699256     -6.120967      1.881223
  N      -3.290235     -6.749958      3.097724
  C      -4.457775     -7.602460      2.705027
  C      -5.655524     -7.257434      3.565094
  N      -5.648131     -5.822282      3.717888
  Mo     -3.960111     -4.976832      4.430268
  N      -2.001119     -5.290803      4.739248
  C      -1.349465     -6.580182      4.598115
  C      -2.278006     -7.532749      3.848635
  H      -1.108319     -7.021681      5.583732
  H      -0.388908     -6.462065      4.064979
  H      -2.826827     -8.156515      4.562139
  H      -1.726170     -8.189254      3.154668
  H      -6.573488     -7.610179      3.071653
  H      -5.603442     -7.767991      4.550022
  H      -4.695583     -7.389933      1.655528
  H      -4.180138     -8.663581      2.781353
  H      -3.202947     -4.446566      0.601316
  H      -4.602906     -5.290031      1.292204
  H      -1.690672     -5.770336      2.132332
  H      -2.628723     -6.871511      1.075936
  C      -3.075827     -2.709655      2.536615
  C      -3.853521     -1.908105      1.413792
  C      -3.288251     -0.558647      1.141836
  S      -2.367938     -0.167228     -0.158556
  C      -3.494876      0.510356      2.172763
  O      -3.892372      0.280393      3.302670
  C      -1.565777     -2.567742      2.359680
  C      -0.829466     -3.149451      1.317611
  C       0.534102     -2.883249      1.173113
  C       1.195114     -2.022473      2.051416
  C       0.451260     -1.451214      3.075114
  F       1.070895     -0.620823      3.952562
  C      -0.903257     -1.707993      3.246598
  C      -6.898444     -5.138517      4.188456
  C      -7.213620     -3.938892      3.268447
  C      -6.732467     -2.570207      3.690518
  S      -7.522392     -1.194897      3.099592
  C      -5.622378     -2.354455      4.521603
  O      -4.797530     -3.264930      4.963053
  C      -8.061776     -6.108590      4.288146
  C      -8.330391     -6.716450      5.521318
  C      -9.372233     -7.637763      5.645524
  C     -10.161723     -7.972171      4.543314
  C      -9.878482     -7.356211      3.329026
  F     -10.637468     -7.670207      2.242669
  C      -8.851971     -6.433932      3.176363
  C      -1.546556     -4.430007      5.839982
  C      -2.289907     -4.822647      7.133351
  C      -3.745835     -5.073139      6.796223
  S      -4.236848     -6.645835      6.259621
  C      -4.744863     -4.204899      7.438216
  O      -5.956634     -4.385808      7.484921
  C      -0.029014     -4.366593      5.946021
  C       0.753661     -4.257018      4.787925
  C       2.141378     -4.161792      4.873346
  C       2.783628     -4.175382      6.114203
  C       1.991360     -4.285755      7.248845
  F       2.590753     -4.302684      8.470555
  C       0.604853     -4.383280      7.194229
  H      -3.307432     -2.191425      3.474290
  H      -4.886465     -1.804637      1.781661
  H      -3.849060     -2.487880      0.483396
  H      -3.214841      1.533929      1.832403
  H      -1.314183     -3.790390      0.583793
  H       1.089206     -3.339755      0.352168
  H       2.256702     -1.796848      1.952409
  H      -1.438733     -1.227618      4.067235
  H      -6.743937     -4.780200      5.220310
  H      -6.815962     -4.151842      2.261386
  H      -8.302160     -3.852993      3.148707
  H      -5.400624     -1.328414      4.835865
  H      -7.713907     -6.456862      6.384035
  H      -9.577871     -8.098707      6.612807
  H     -10.983149     -8.685231      4.614438
  H      -8.680976     -5.982832      2.197991
  H      -1.873820     -3.401214      5.588693
  H      -1.845682     -5.726348      7.578373
  H      -2.204796     -4.008796      7.871387
  H      -4.298525     -3.289598      7.905529
  H       0.262836     -4.239325      3.815201
  H       2.733799     -4.069957      3.961824
  H       3.866986     -4.100828      6.207444
  H       0.047185     -4.466895      8.126114
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.997324944059
  N      -3.616235     -4.040230      2.650068
  C      -3.571625     -4.923812      1.501580
  C      -2.698140     -6.112908      1.872460
  N      -3.296031     -6.742104      3.085778
  C      -4.463414     -7.591638      2.686144
  C      -5.661865     -7.248985      3.545011
  N      -5.654150     -5.814494      3.704826
  Mo     -3.965738     -4.971481      4.417708
  N      -2.007334     -5.290317      4.732456
  C      -1.361168     -6.582618      4.595468
  C      -2.289357     -7.530118      3.838760
  H      -1.129309     -7.026063      5.582534
  H      -0.396276     -6.469687      4.069112
  H      -2.842895     -8.154298      4.548273
  H      -1.736466     -8.186281      3.145389
  H      -6.579485     -7.598988      3.048965
  H      -5.612030     -7.763973      4.527760
  H      -4.697854     -7.375153      1.636691
  H      -4.187085     -8.653308      2.759404
  H      -3.193856     -4.434733      0.593734
  H      -4.597455     -5.277164      1.277683
  H      -1.689391     -5.766090      2.128308
  H      -2.626132     -6.862658      1.066573
  C      -3.069801     -2.702208      2.533227
  C      -3.833010     -1.897575      1.404532
  C      -3.262855     -0.547093      1.144367
  S      -2.346695     -0.147969     -0.156464
  C      -3.469185      0.514384      2.182500
  O      -3.889893      0.280728      3.303333
  C      -1.558034     -2.564089      2.367307
  C      -0.818590     -3.140785      1.324709
  C       0.545845     -2.875314      1.186849
  C       1.204338     -2.020097      2.072509
  C       0.457203     -1.454080      3.096771
  F       1.074383     -0.628661      3.980656
  C      -0.898122     -1.710666      3.262043
  C      -6.906023     -5.138724      4.186220
  C      -7.240306     -3.947290      3.265496
  C      -6.735990     -2.576843      3.653888
  S      -7.503737     -1.206289      3.023898
  C      -5.628341     -2.353313      4.486814
  O      -4.809292     -3.259613      4.947613
  C      -8.060599     -6.117640      4.303542
  C      -8.300138     -6.732793      5.539401
  C      -9.332483     -7.662120      5.680043
  C     -10.141657     -7.997185      4.592115
  C      -9.887294     -7.373755      3.375436
  F     -10.665515     -7.688251      2.302845
  C      -8.870467     -6.443384      3.206476
  C      -1.553453     -4.429152      5.832278
  C      -2.301045     -4.818043      7.124673
  C      -3.756582     -5.067559      6.784161
  S      -4.247177     -6.640599      6.248758
  C      -4.754503     -4.196373      7.423900
  O      -5.966236     -4.377140      7.473440
  C      -0.036066     -4.369102      5.943342
  C       0.751710     -4.269477      4.787760
  C       2.139550     -4.179569      4.878130
  C       2.776788     -4.187682      6.121501
  C       1.979461     -4.286919      7.253687
  F       2.574017     -4.297218      8.477852
  C       0.592908     -4.379701      7.194168
  H      -3.307408     -2.183645      3.469248
  H      -4.871166     -1.794052      1.758089
  H      -3.816256     -2.473111      0.471679
  H      -3.169881      1.537192      1.856657
  H      -1.301612     -3.776771      0.585376
  H       1.103632     -3.327946      0.365573
  H       2.266449     -1.794717      1.978917
  H      -1.435690     -1.234494      4.083766
  H      -6.742772     -4.775211      5.214591
  H      -6.882107     -4.172205      2.246427
  H      -8.332137     -3.853069      3.183698
  H      -5.402971     -1.322331      4.781553
  H      -7.668031     -6.471684      6.390222
  H      -9.515744     -8.128767      6.649092
  H     -10.956493     -8.716317      4.676569
  H      -8.721616     -5.987369      2.226816
  H      -1.877909     -3.399744      5.579246
  H      -1.859449     -5.721854      7.572173
  H      -2.216075     -4.003454      7.861795
  H      -4.307467     -3.279148      7.886507
  H       0.264828     -4.254486      3.813012
  H       2.735745     -4.096395      3.968258
  H       3.860068     -4.117004      6.218512
  H       0.031428     -4.455400      8.124430
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.997392656044
  N      -3.612789     -4.028351      2.637450
  C      -3.562003     -4.908789      1.485578
  C      -2.696052     -6.101732      1.859460
  N      -3.305813     -6.729947      3.067974
  C      -4.473047     -7.574519      2.657394
  C      -5.672263     -7.235100      3.514359
  N      -5.663550     -5.801695      3.684859
  Mo     -3.973832     -4.962539      4.397273
  N      -2.016916     -5.290627      4.722774
  C      -1.380566     -6.588009      4.592620
  C      -2.309045     -7.526871      3.824884
  H      -1.163850     -7.034438      5.581942
  H      -0.408895     -6.484406      4.077000
  H      -2.870925     -8.150311      4.528528
  H      -1.755112     -8.183742      3.133173
  H      -6.589493     -7.580664      3.014497
  H      -5.626046     -7.756995      4.493670
  H      -4.701944     -7.352043      1.607954
  H      -4.199043     -8.637081      2.726138
  H      -3.177888     -4.417860      0.581592
  H      -4.587627     -5.257798      1.254484
  H      -1.686855     -5.761781      2.122924
  H      -2.621942     -6.850826      1.053178
  C      -3.061191     -2.690506      2.526547
  C      -3.800266     -1.883019      1.387273
  C      -3.224551     -0.529658      1.147800
  S      -2.317215     -0.114914     -0.154108
  C      -3.432128      0.517343      2.199008
  O      -3.894829      0.277340      3.302089
  C      -1.546861     -2.557299      2.379604
  C      -0.801499     -3.125076      1.336404
  C       0.564142     -2.859847      1.209951
  C       1.217428     -2.013466      2.107979
  C       0.464074     -1.456779      3.132881
  F       1.076178     -0.638870      4.027291
  C      -0.892361     -1.714122      3.287533
  C      -6.918009     -5.138647      4.182773
  C      -7.281369     -3.960492      3.261566
  C      -6.741793     -2.589079      3.595692
  S      -7.474739     -1.230110      2.903017
  C      -5.638448     -2.352249      4.431941
  O      -4.828102     -3.251324      4.921885
  C      -8.058506     -6.131060      4.326914
  C      -8.251300     -6.758958      5.565125
  C      -9.268190     -7.700627      5.730697
  C     -10.108903     -8.035155      4.666263
  C      -9.900945     -7.398732      3.447838
  F     -10.709973     -7.712454      2.397929
  C      -8.899825     -6.455802      3.254156
  C      -1.563375     -4.428478      5.820252
  C      -2.317011     -4.810925      7.111845
  C      -3.772433     -5.057418      6.767319
  S      -4.264820     -6.629952      6.233792
  C      -4.766556     -4.178390      7.402003
  O      -5.978604     -4.356396      7.456785
  C      -0.046222     -4.373711      5.938642
  C       0.749013     -4.290052      4.786809
  C       2.137081     -4.209406      4.884417
  C       2.766990     -4.209020      6.131326
  C       1.962231     -4.289825      7.259836
  F       2.549792     -4.289347      8.487443
  C       0.575630     -4.374552      7.193187
  H      -3.310030     -2.170532      3.458956
  H      -4.847404     -1.781524      1.715155
  H      -3.760065     -2.451530      0.450886
  H      -3.099334      1.538143      1.900740
  H      -1.281006     -3.753262      0.587958
  H       1.127007     -3.305638      0.388390
  H       2.280179     -1.787613      2.023695
  H      -1.433913     -1.245432      4.110954
  H      -6.741380     -4.767004      5.205530
  H      -6.986173     -4.203785      2.226865
  H      -8.375417     -3.851275      3.239093
  H      -5.407934     -1.314211      4.695783
  H      -7.594195     -6.496527      6.396253
  H      -9.415569     -8.177204      6.701038
  H     -10.913063     -8.763538      4.771119
  H      -8.786372     -5.991203      2.273884
  H      -1.883586     -3.398123      5.564621
  H      -1.880049     -5.715535      7.562430
  H      -2.230482     -3.995516      7.847654
  H      -4.316457     -3.258215      7.855244
  H       0.267861     -4.278571      3.809169
  H       2.738705     -4.140542      3.976970
  H       3.850168     -4.145043      6.233810
  H       0.008655     -4.437405      8.121059
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.997519478551
  N      -3.602309     -4.007748      2.609956
  C      -3.536832     -4.880648      1.453274
  C      -2.680927     -6.079025      1.832280
  N      -3.313512     -6.713125      3.025915
  C      -4.479471     -7.547285      2.589990
  C      -5.683558     -7.216701      3.442955
  N      -5.676712     -5.784265      3.629796
  Mo     -3.992171     -4.953852      4.359626
  N      -2.039510     -5.292254      4.701512
  C      -1.414270     -6.596301      4.585197
  C      -2.334167     -7.522780      3.791784
  H      -1.227530     -7.046970      5.578916
  H      -0.428638     -6.503496      4.094729
  H      -2.910756     -8.151377      4.478792
  H      -1.772448     -8.175304      3.102168
  H      -6.598552     -7.557061      2.935470
  H      -5.643003     -7.748589      4.416989
  H      -4.698644     -7.307087      1.542478
  H      -4.209794     -8.611829      2.643980
  H      -3.136802     -4.385398      0.558463
  H      -4.559691     -5.223627      1.204200
  H      -1.674893     -5.744933      2.114477
  H      -2.596822     -6.822768      1.021900
  C      -3.041932     -2.672754      2.516830
  C      -3.758274     -1.850432      1.373485
  C      -3.171349     -0.498308      1.157189
  S      -2.237555     -0.078320     -0.124390
  C      -3.390620      0.540924      2.214770
  O      -3.879848      0.297749      3.305484
  C      -1.525024     -2.547113      2.390061
  C      -0.770933     -3.101193      1.345646
  C       0.596978     -2.838877      1.237575
  C       1.244195     -2.009943      2.156053
  C       0.482588     -1.467315      3.182228
  F       1.088622     -0.668652      4.097865
  C      -0.876663     -1.720779      3.317847
  C      -6.927008     -5.137982      4.165693
  C      -7.335628     -3.979170      3.243248
  C      -6.754987     -2.607985      3.508985
  S      -7.460324     -1.266633      2.751842
  C      -5.650421     -2.350756      4.337655
  O      -4.852886     -3.237149      4.870292
  C      -8.043479     -6.146540      4.372695
  C      -8.165746     -6.761571      5.626066
  C      -9.157043     -7.717874      5.851366
  C     -10.041554     -8.080237      4.832131
  C      -9.903367     -7.455914      3.597600
  F     -10.753939     -7.798559      2.590380
  C      -8.929376     -6.498398      3.345045
  C      -1.591711     -4.431303      5.802297
  C      -2.362405     -4.808481      7.084537
  C      -3.815414     -5.048300      6.721104
  S      -4.310179     -6.622281      6.187873
  C      -4.812632     -4.168939      7.351709
  O      -6.024406     -4.348793      7.403095
  C      -0.075458     -4.387363      5.937280
  C       0.733415     -4.312288      4.794496
  C       2.120763     -4.241287      4.907625
  C       2.736628     -4.243438      6.161598
  C       1.918707     -4.316260      7.281085
  F       2.492254     -4.318461      8.515335
  C       0.532285     -4.390533      7.198799
  H      -3.300317     -2.159164      3.450037
  H      -4.810325     -1.745724      1.683737
  H      -3.705245     -2.408759      0.431695
  H      -3.038612      1.559988      1.932901
  H      -1.245041     -3.714562      0.581622
  H       1.166531     -3.273257      0.414484
  H       2.308819     -1.787674      2.086919
  H      -1.425088     -1.263715      4.143276
  H      -6.721139     -4.749698      5.175967
  H      -7.116223     -4.249681      2.197093
  H      -8.427620     -3.853550      3.290792
  H      -5.407944     -1.304550      4.556304
  H      -7.474717     -6.475232      6.421183
  H      -9.249821     -8.184605      6.833239
  H     -10.826510     -8.821274      4.983880
  H      -8.869480     -6.045447      2.354727
  H      -1.902453     -3.399367      5.540700
  H      -1.936128     -5.714763      7.541757
  H      -2.281802     -3.993349      7.821376
  H      -4.365014     -3.247718      7.805095
  H       0.263792     -4.299732      3.811303
  H       2.733055     -4.177660      4.006917
  H       3.819069     -4.187430      6.276191
  H      -0.045865     -4.447384      8.120148
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.997662671834
  N      -3.599258     -3.996425      2.603015
  C      -3.528375     -4.868128      1.446280
  C      -2.679642     -6.070329      1.830130
  N      -3.320674     -6.702701      3.020157
  C      -4.486287     -7.533192      2.578452
  C      -5.687961     -7.209368      3.436960
  N      -5.688353     -5.777171      3.631393
  Mo     -4.003195     -4.941491      4.354536
  N      -2.049272     -5.282139      4.696765
  C      -1.428615     -6.588939      4.586485
  C      -2.347526     -7.514517      3.791164
  H      -1.245890     -7.036681      5.582275
  H      -0.440566     -6.502177      4.099373
  H      -2.928076     -8.142358      4.475583
  H      -1.784466     -8.168547      3.103872
  H      -6.603590     -7.552461      2.932125
  H      -5.642272     -7.745028      4.408663
  H      -4.708736     -7.283726      1.533822
  H      -4.215998     -8.598106      2.622075
  H      -3.116072     -4.373899      0.556287
  H      -4.549348     -5.206524      1.184883
  H      -1.673906     -5.739296      2.116410
  H      -2.595179     -6.814760      1.020250
  C      -3.031811     -2.663886      2.518447
  C      -3.732826     -1.833499      1.370894
  C      -3.136152     -0.484402      1.163507
  S      -2.206577     -0.062479     -0.120904
  C      -3.345039      0.554971      2.224540
  O      -3.850188      0.320757      3.309551
  C      -1.513504     -2.541936      2.404944
  C      -0.751470     -3.088400      1.362174
  C       0.616676     -2.822020      1.265053
  C       1.256127     -1.997597      2.193126
  C       0.487284     -1.464110      3.218428
  F       1.084931     -0.671141      4.144511
  C      -0.872475     -1.720832      3.342750
  C      -6.945322     -5.151138      4.177625
  C      -7.384918     -4.002089      3.257348
  C      -6.768680     -2.635643      3.464403
  S      -7.449922     -1.313663      2.648067
  C      -5.666228     -2.357617      4.286922
  O      -4.872311     -3.226255      4.855173
  C      -8.049173     -6.172429      4.391437
  C      -8.172186     -6.778814      5.648156
  C      -9.159200     -7.739467      5.876412
  C     -10.038633     -8.113220      4.857064
  C      -9.900809     -7.495621      3.618927
  F     -10.748533     -7.846647      2.612107
  C      -8.930827     -6.535103      3.363247
  C      -1.594432     -4.420090      5.794007
  C      -2.364040     -4.790891      7.077103
  C      -3.818756     -5.025803      6.714363
  S      -4.316712     -6.602563      6.188805
  C      -4.811864     -4.141107      7.344607
  O      -6.023468     -4.318380      7.402983
  C      -0.077177     -4.387442      5.923332
  C       0.728407     -4.326777      4.777411
  C       2.116764     -4.269794      4.885317
  C       2.737280     -4.271890      6.137193
  C       1.922969     -4.330755      7.259835
  F       2.500655     -4.332870      8.492206
  C       0.535507     -4.391423      7.182594
  H      -3.294546     -2.151902      3.451074
  H      -4.787559     -1.723250      1.670602
  H      -3.673874     -2.386909      0.426596
  H      -2.973689      1.568257      1.946391
  H      -1.219092     -3.697563      0.590855
  H       1.192324     -3.249819      0.442762
  H       2.320868     -1.773259      2.132576
  H      -1.428414     -1.270250      4.166682
  H      -6.739111     -4.757007      5.185035
  H      -7.236021     -4.299136      2.206302
  H      -8.470229     -3.856359      3.368508
  H      -5.417228     -1.305804      4.470038
  H      -7.486007     -6.481682      6.443519
  H      -9.252452     -8.200548      6.860930
  H     -10.820171     -8.857391      5.011397
  H      -8.870797     -6.085622      2.371239
  H      -1.900234     -3.387879      5.528264
  H      -1.942396     -5.698797      7.534902
  H      -2.278973     -3.975614      7.813404
  H      -4.359337     -3.218536      7.790302
  H       0.256859     -4.316054      3.795016
  H       2.726804     -4.217464      3.982274
  H       3.820716     -4.226908      6.247510
  H      -0.040368     -4.438716      8.105870
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.997737680326
  N      -3.593869     -3.994560      2.601880
  C      -3.515702     -4.866846      1.446087
  C      -2.671503     -6.070625      1.835279
  N      -3.321496     -6.701276      3.020975
  C      -4.487716     -7.524842      2.570560
  C      -5.689134     -7.205531      3.429973
  N      -5.690269     -5.774148      3.631571
  Mo     -4.002838     -4.938683      4.355757
  N      -2.050253     -5.285264      4.697131
  C      -1.437633     -6.596365      4.596570
  C      -2.357115     -7.517939      3.797690
  H      -1.266234     -7.041501      5.595586
  H      -0.445231     -6.517739      4.117055
  H      -2.944637     -8.142315      4.479430
  H      -1.794059     -8.175615      3.113899
  H      -6.605029     -7.545807      2.923206
  H      -5.643259     -7.746435      4.398783
  H      -4.708311     -7.264497      1.528179
  H      -4.219915     -8.590827      2.604315
  H      -3.095429     -4.373252      0.559398
  H      -4.535143     -5.203548      1.175261
  H      -1.667012     -5.741045      2.127713
  H      -2.583802     -6.815205      1.026028
  C      -3.029922     -2.661227      2.516492
  C      -3.730254     -1.837485      1.363082
  C      -3.136606     -0.487860      1.151629
  S      -2.204164     -0.067851     -0.131558
  C      -3.351365      0.556289      2.206617
  O      -3.864807      0.327407      3.288791
  C      -1.511368     -2.534722      2.408915
  C      -0.742706     -3.080858      1.370968
  C       0.625459     -2.812428      1.281302
  C       1.258553     -1.986249      2.212072
  C       0.483202     -1.452672      3.232395
  F       1.074386     -0.658189      4.161176
  C      -0.876949     -1.711040      3.348973
  C      -6.946953     -5.156794      4.187238
  C      -7.397068     -4.005970      3.272771
  C      -6.778973     -2.640222      3.468378
  S      -7.454701     -1.322267      2.641352
  C      -5.674202     -2.358752      4.285856
  O      -4.874041     -3.222769      4.853215
  C      -8.049370     -6.180538      4.398135
  C      -8.173645     -6.793557      5.651743
  C      -9.161713     -7.754481      5.874978
  C     -10.042247     -8.121286      4.854519
  C      -9.904211     -7.496822      3.619945
  F     -10.755362     -7.838584      2.612751
  C      -8.932402     -6.537051      3.368860
  C      -1.589025     -4.419246      5.789339
  C      -2.360285     -4.781409      7.073444
  C      -3.815760     -5.011370      6.709581
  S      -4.321480     -6.589815      6.193514
  C      -4.804782     -4.121532      7.339055
  O      -6.016392     -4.296179      7.403600
  C      -0.071681     -4.392410      5.916936
  C       0.732648     -4.333192      4.769977
  C       2.121269     -4.280823      4.876205
  C       2.743272     -4.286275      6.127403
  C       1.930164     -4.343458      7.251001
  F       2.509302     -4.348991      8.482655
  C       0.542349     -4.399147      7.175360
  H      -3.297948     -2.147258      3.446532
  H      -4.786512     -1.729473      1.659774
  H      -3.666741     -2.395365      0.421665
  H      -2.976653      1.567801      1.926071
  H      -1.205147     -3.690447      0.596810
  H       1.206270     -3.239890      0.462445
  H       2.323358     -1.760722      2.157229
  H      -1.438878     -1.259855      4.168556
  H      -6.737166     -4.765579      5.195045
  H      -7.264998     -4.302947      2.219231
  H      -8.480654     -3.860210      3.402231
  H      -5.426803     -1.305812      4.465076
  H      -7.487339     -6.501987      6.448891
  H      -9.254953     -8.220934      6.856963
  H     -10.825040     -8.864854      5.005356
  H      -8.875362     -6.080653      2.379826
  H      -1.890880     -3.387291      5.518746
  H      -1.943017     -5.689772      7.534337
  H      -2.272783     -3.964422      7.807554
  H      -4.348541     -3.196906      7.776958
  H       0.259831     -4.319113      3.788151
  H       2.730551     -4.229176      3.972620
  H       3.826990     -4.244919      6.236453
  H      -0.032980     -4.444766      8.099156
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.997794113192
  N      -3.589854     -3.988487      2.597256
  C      -3.502208     -4.860693      1.442026
  C      -2.662400     -6.066282      1.836199
  N      -3.321902     -6.696967      3.016190
  C      -4.488114     -7.514515      2.557401
  C      -5.688329     -7.201469      3.420205
  N      -5.692039     -5.770361      3.625847
  Mo     -4.004691     -4.934683      4.352719
  N      -2.054193     -5.286961      4.696687
  C      -1.451879     -6.603371      4.609738
  C      -2.367694     -7.518791      3.799651
  H      -1.302578     -7.046986      5.613185
  H      -0.450935     -6.533945      4.147103
  H      -2.963933     -8.142443      4.474575
  H      -1.801508     -8.177566      3.119549
  H      -6.604848     -7.541065      2.914009
  H      -5.639296     -7.745822      4.387125
  H      -4.708849     -7.242884      1.518045
  H      -4.221934     -8.581376      2.579578
  H      -3.073678     -4.367080      0.559341
  H      -4.519544     -5.195129      1.159777
  H      -1.659751     -5.738227      2.136462
  H      -2.570052     -6.809585      1.026323
  C      -3.027216     -2.655182      2.513958
  C      -3.726634     -1.832949      1.357713
  C      -3.133450     -0.483884      1.145166
  S      -2.188380     -0.065678     -0.129565
  C      -3.358169      0.562872      2.195279
  O      -3.874792      0.333574      3.275878
  C      -1.508274     -2.526089      2.411022
  C      -0.735316     -3.067334      1.373949
  C       0.632855     -2.797780      1.290318
  C       1.262485     -1.976423      2.227403
  C       0.483314     -1.448406      3.247761
  F       1.071163     -0.659222      4.182986
  C      -0.877462     -1.706564      3.357167
  C      -6.947686     -5.163319      4.193897
  C      -7.410155     -4.012962      3.284616
  C      -6.782534     -2.649580      3.454377
  S      -7.444248     -1.341571      2.601290
  C      -5.678510     -2.360162      4.269519
  O      -4.878054     -3.218339      4.846900
  C      -8.046639     -6.190355      4.407782
  C      -8.170278     -6.802799      5.662089
  C      -9.157244     -7.764568      5.886920
  C     -10.038410     -8.133008      4.868144
  C      -9.902267     -7.508717      3.633345
  F     -10.755310     -7.850816      2.627824
  C      -8.931218     -6.548842      3.380489
  C      -1.587857     -4.417364      5.784438
  C      -2.361618     -4.771570      7.069545
  C      -3.817452     -4.996909      6.704419
  S      -4.332263     -6.575667      6.194329
  C      -4.803129     -4.102871      7.333628
  O      -6.014529     -4.276155      7.403834
  C      -0.070816     -4.398051      5.912008
  C       0.733097     -4.343357      4.764714
  C       2.121985     -4.298435      4.870380
  C       2.744498     -4.307488      6.121270
  C       1.931510     -4.360970      7.245285
  F       2.511056     -4.370896      8.476642
  C       0.543392     -4.408724      7.170158
  H      -3.299141     -2.141221      3.442942
  H      -4.783301     -1.725453      1.653999
  H      -3.661833     -2.394420      0.418502
  H      -2.986364      1.574995      1.912816
  H      -1.194291     -3.673573      0.595049
  H       1.216626     -3.220621      0.471155
  H       2.327419     -1.750512      2.177244
  H      -1.443255     -1.258146      4.175659
  H      -6.731688     -4.772135      5.200438
  H      -7.307755     -4.314885      2.229123
  H      -8.489613     -3.860966      3.443537
  H      -5.430166     -1.305644      4.438083
  H      -7.484350     -6.510522      6.459063
  H      -9.248672     -8.230432      6.869350
  H     -10.820113     -8.877445      5.020204
  H      -8.879572     -6.091998      2.391394
  H      -1.884774     -3.385431      5.508777
  H      -1.948124     -5.679868      7.533929
  H      -2.272154     -3.952543      7.801101
  H      -4.344267     -3.176393      7.764844
  H       0.259808     -4.327419      3.783048
  H       2.731240     -4.249502      3.966667
  H       3.828454     -4.271949      6.229835
  H      -0.032168     -4.450908      8.094036
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.997788092413
  N      -3.591521     -3.977682      2.588388
  C      -3.496370     -4.848028      1.432185
  C      -2.659800     -6.055112      1.828762
  N      -3.325812     -6.687843      3.003507
  C      -4.490674     -7.502186      2.537711
  C      -5.690092     -7.196533      3.403406
  N      -5.698713     -5.765350      3.611531
  Mo     -4.012196     -4.928046      4.343151
  N      -2.063552     -5.283105      4.689791
  C      -1.469658     -6.603900      4.615609
  C      -2.378871     -7.513627      3.791445
  H      -1.345112     -7.046983      5.622931
  H      -0.459751     -6.541651      4.172470
  H      -2.981699     -8.139975      4.458024
  H      -1.807682     -8.170141      3.113399
  H      -6.606394     -7.537437      2.897873
  H      -5.637328     -7.743221      4.368866
  H      -4.712342     -7.221426      1.501044
  H      -4.224192     -8.569237      2.549933
  H      -3.060994     -4.353140      0.553678
  H      -4.511948     -5.179322      1.139897
  H      -1.658763     -5.728100      2.135499
  H      -2.563375     -6.796169      1.017289
  C      -3.021241     -2.647563      2.510967
  C      -3.710231     -1.818820      1.351812
  C      -3.106825     -0.474404      1.143407
  S      -2.139968     -0.062243     -0.117068
  C      -3.338886      0.573271      2.190657
  O      -3.857468      0.341883      3.270056
  C      -1.500699     -2.527198      2.419449
  C      -0.722931     -3.068474      1.386105
  C       0.648159     -2.810579      1.316377
  C       1.276662     -2.001359      2.264534
  C       0.492859     -1.472929      3.281238
  F       1.079613     -0.695586      4.226970
  C      -0.871210     -1.719002      3.376184
  C      -6.951583     -5.170996      4.197866
  C      -7.432658     -4.020934      3.298276
  C      -6.798869     -2.658611      3.441788
  S      -7.458427     -1.360570      2.573280
  C      -5.692608     -2.359732      4.251051
  O      -4.889125     -3.211965      4.834465
  C      -8.043306     -6.203600      4.420764
  C      -8.157630     -6.813304      5.677507
  C      -9.138212     -7.779539      5.910770
  C     -10.022855     -8.156223      4.898267
  C      -9.896548     -7.534672      3.661047
  F     -10.753060     -7.884471      2.661130
  C      -8.932121     -6.570406      3.400100
  C      -1.594223     -4.409810      5.773381
  C      -2.369737     -4.758645      7.059321
  C      -3.825198     -4.982265      6.692445
  S      -4.347741     -6.561080      6.186832
  C      -4.810218     -4.085978      7.320219
  O      -6.021143     -4.260403      7.394137
  C      -0.077457     -4.393579      5.900275
  C       0.725010     -4.339566      4.752009
  C       2.114079     -4.296921      4.855998
  C       2.738057     -4.308083      6.106069
  C       1.926266     -4.361276      7.231132
  F       2.507364     -4.373839      8.461661
  C       0.537977     -4.406184      7.157725
  H      -3.296345     -2.133715      3.439153
  H      -4.766845     -1.704249      1.645454
  H      -3.646455     -2.382464      0.413818
  H      -2.968046      1.585861      1.908736
  H      -1.179584     -3.666336      0.599449
  H       1.235477     -3.232915      0.499510
  H       2.343949     -1.784731      2.225215
  H      -1.440873     -1.269287      4.191306
  H      -6.725315     -4.780545      5.202441
  H      -7.362638     -4.325229      2.240923
  H      -8.506889     -3.866095      3.490391
  H      -5.444759     -1.303606      4.409490
  H      -7.469519     -6.515758      6.470530
  H      -9.221230     -8.242698      6.895215
  H     -10.799277     -8.904812      5.056652
  H      -8.891263     -6.116770      2.409037
  H      -1.888862     -3.378466      5.493454
  H      -1.957541     -5.665511      7.527555
  H      -2.280602     -3.937057      7.787954
  H      -4.351292     -3.157788      7.747553
  H       0.250198     -4.322548      3.771019
  H       2.722313     -4.247865      3.951630
  H       3.822168     -4.274316      6.213366
  H      -0.036614     -4.447467      8.082227
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.992185769120
  N      -3.579815     -3.971254      2.578137
  C      -3.475727     -4.840630      1.421745
  C      -2.646659     -6.050737      1.824159
  N      -3.324631     -6.683261      2.991842
  C      -4.489341     -7.491582      2.517010
  C      -5.688738     -7.189977      3.383368
  N      -5.700665     -5.758007      3.591814
  Mo     -4.013826     -4.922898      4.332142
  N      -2.069234     -5.287818      4.688802
  C      -1.490427     -6.616086      4.632277
  C      -2.390250     -7.516087      3.787065
  H      -1.403028     -7.058475      5.644178
  H      -0.468096     -6.566379      4.218000
  H      -3.003881     -8.145479      4.440809
  H      -1.812105     -8.170099      3.112545
  H      -6.604298     -7.531548      2.877352
  H      -5.635206     -7.737599      4.348176
  H      -4.709896     -7.201620      1.482674
  H      -4.225360     -8.559395      2.519849
  H      -3.030103     -4.346121      0.548278
  H      -4.489079     -5.166348      1.116649
  H      -1.647399     -5.727063      2.140057
  H      -2.545771     -6.790317      1.011750
  C      -3.013130     -2.638993      2.505252
  C      -3.707799     -1.808463      1.349064
  C      -3.111048     -0.461513      1.144967
  S      -2.131389     -0.041245     -0.103114
  C      -3.359644      0.581925      2.192544
  O      -3.867839      0.338704      3.274565
  C      -1.493256     -2.509354      2.415176
  C      -0.711307     -3.039451      1.379150
  C       0.657418     -2.769387      1.309208
  C       1.279578     -1.958311      2.259848
  C       0.491911     -1.440769      3.279271
  F       1.073217     -0.662819      4.227936
  C      -0.869856     -1.698926      3.374092
  C      -6.949022     -5.175288      4.198766
  C      -7.450589     -4.026369      3.309957
  C      -6.799019     -2.669244      3.410524
  S      -7.449878     -1.386426      2.514462
  C      -5.690616     -2.357969      4.213491
  O      -4.890212     -3.203028      4.813009
  C      -8.034062     -6.211352      4.435229
  C      -8.141904     -6.808981      5.698253
  C      -9.116865     -7.777524      5.944997
  C     -10.002619     -8.170078      4.939492
  C      -9.883054     -7.560464      3.695566
  F     -10.739740     -7.925823      2.701385
  C      -8.924893     -6.593565      3.421926
  C      -1.595498     -4.413509      5.769566
  C      -2.381133     -4.748348      7.053466
  C      -3.834913     -4.964964      6.678450
  S      -4.369744     -6.542963      6.179389
  C      -4.819489     -4.061506      7.297901
  O      -6.030807     -4.233017      7.369768
  C      -0.079614     -4.415365      5.904516
  C       0.728931     -4.385544      4.759745
  C       2.117971     -4.361039      4.870196
  C       2.735727     -4.367702      6.123275
  C       1.917867     -4.398450      7.244876
  F       2.492974     -4.407342      8.478194
  C       0.529481     -4.424561      7.165132
  H      -3.291065     -2.128837      3.434718
  H      -4.763418     -1.699231      1.647212
  H      -3.645100     -2.371539      0.410675
  H      -3.010009      1.601514      1.909250
  H      -1.162820     -3.637850      0.590078
  H       1.247562     -3.182615      0.489773
  H       2.344825     -1.732121      2.220235
  H      -1.443611     -1.253849      4.188891
  H      -6.710338     -4.784192      5.200101
  H      -7.430659     -4.339538      2.253404
  H      -8.514140     -3.859271      3.549234
  H      -5.437696     -1.300369      4.352303
  H      -7.453378     -6.500552      6.486749
  H      -9.193578     -8.230449      6.934692
  H     -10.773979     -8.921679      5.107803
  H      -8.891993     -6.151459      2.425325
  H      -1.877223     -3.380853      5.481736
  H      -1.976754     -5.653559      7.531337
  H      -2.292057     -3.921690      7.776258
  H      -4.359752     -3.131999      7.721184
  H       0.258885     -4.374708      3.776369
  H       2.731152     -4.329470      3.968435
  H       3.819640     -4.347692      6.235597
  H      -0.049913     -4.448429      8.087143
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.997757386793
  N      -3.579506     -3.981345      2.588400
  C      -3.483991     -4.852731      1.432688
  C      -2.649600     -6.059651      1.832599
  N      -3.317937     -6.690888      3.006866
  C      -4.482150     -7.506468      2.541441
  C      -5.683383     -7.197019      3.402702
  N      -5.693056     -5.764312      3.602646
  Mo     -4.005889     -4.927536      4.342765
  N      -2.059672     -5.286756      4.698473
  C      -1.470839     -6.610579      4.631380
  C      -2.373319     -7.517358      3.796641
  H      -1.365323     -7.053836      5.641020
  H      -0.454983     -6.552290      4.202603
  H      -2.978652     -8.147691      4.457126
  H      -1.797203     -8.170120      3.119190
  H      -6.597584     -7.540570      2.895528
  H      -5.634190     -7.738834      4.370822
  H      -4.702052     -7.229705      1.503215
  H      -4.216395     -8.573556      2.558064
  H      -3.046620     -4.359157      0.554373
  H      -4.499470     -5.181888      1.138893
  H      -1.648784     -5.732945      2.140652
  H      -2.552409     -6.801777      1.022035
  C      -3.017265     -2.647134      2.509343
  C      -3.728534     -1.818603      1.362603
  C      -3.139418     -0.468713      1.152064
  S      -2.178577     -0.045955     -0.109409
  C      -3.377498      0.573696      2.203209
  O      -3.870520      0.329415      3.292023
  C      -1.499319     -2.514764      2.399944
  C      -0.730016     -3.048450      1.356095
  C       0.637279     -2.776188      1.267036
  C       1.269892     -1.958881      2.205598
  C       0.494401     -1.437611      3.232430
  F       1.086247     -0.652937      4.169154
  C      -0.865301     -1.698641      3.346916
  C      -6.943876     -5.169007      4.191284
  C      -7.427906     -4.014826      3.298193
  C      -6.794724     -2.651043      3.441221
  S      -7.460639     -1.351781      2.581282
  C      -5.683642     -2.353344      4.246549
  O      -4.879107     -3.207614      4.824869
  C      -8.037616     -6.199217      4.412779
  C      -8.163837     -6.795013      5.674683
  C      -9.146961     -7.758082      5.909961
  C     -10.021961     -8.146846      4.893155
  C      -9.883099     -7.539559      3.650030
  F     -10.728269     -7.901868      2.644980
  C      -8.916695     -6.577507      3.387827
  C      -1.590381     -4.416050      5.783403
  C      -2.372364     -4.759765      7.067055
  C      -3.826709     -4.978239      6.696348
  S      -4.356036     -6.554020      6.188691
  C      -4.811380     -4.083338      7.327776
  O      -6.022509     -4.256877      7.399704
  C      -0.074103     -4.411729      5.917826
  C       0.734662     -4.377864      4.773108
  C       2.123657     -4.348892      4.883689
  C       2.741251     -4.354337      6.136882
  C       1.923440     -4.388036      7.258285
  F       2.498609     -4.394907      8.491662
  C       0.535147     -4.419237      7.178486
  H      -3.285306     -2.138146      3.442265
  H      -4.780839     -1.713641      1.672932
  H      -3.674854     -2.379461      0.422361
  H      -3.035498      1.594838      1.916491
  H      -1.190948     -3.651614      0.576147
  H       1.217819     -3.193061      0.442600
  H       2.334159     -1.730953      2.151575
  H      -1.428507     -1.251800      4.168036
  H      -6.716593     -4.782063      5.197110
  H      -7.362261     -4.315917      2.239865
  H      -8.508308     -3.866767      3.497968
  H      -5.432515     -1.298032      4.404475
  H      -7.483440     -6.489171      6.471385
  H      -9.239200     -8.209186      6.899166
  H     -10.799950     -8.893585      5.052461
  H      -8.866156     -6.137059      2.391149
  H      -1.876685     -3.382929      5.501606
  H      -1.964050     -5.666134      7.539371
  H      -2.282930     -3.936282      7.793499
  H      -4.352684     -3.156271      7.757554
  H       0.264570     -4.367294      3.789817
  H       2.736755     -4.315332      3.981894
  H       3.825099     -4.331003      6.249412
  H      -0.043810     -4.446601      8.100671
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.997817320004
  N      -3.585651     -3.989501      2.593955
  C      -3.495172     -4.860477      1.437761
  C      -2.657724     -6.066417      1.834307
  N      -3.320952     -6.697382      3.011997
  C      -4.486595     -7.514603      2.550604
  C      -5.687993     -7.201752      3.411274
  N      -5.693897     -5.769784      3.613993
  Mo     -4.004986     -4.934361      4.347607
  N      -2.055397     -5.288280      4.693635
  C      -1.459389     -6.608613      4.617319
  C      -2.369539     -7.521030      3.796951
  H      -1.329932     -7.050574      5.624465
  H      -0.451907     -6.545810      4.169234
  H      -2.968343     -8.149032      4.465632
  H      -1.798920     -8.175786      3.116751
  H      -6.602790     -7.543351      2.903395
  H      -5.641168     -7.744553      4.378962
  H      -4.706099     -7.242457      1.511007
  H      -4.220780     -8.581483      2.572486
  H      -3.062859     -4.366269      0.557142
  H      -4.511837     -5.192629      1.151433
  H      -1.655676     -5.738998      2.137602
  H      -2.563527     -6.809668      1.024476
  C      -3.023371     -2.655901      2.515319
  C      -3.724949     -1.829830      1.362057
  C      -3.137049     -0.477718      1.156396
  S      -2.178067     -0.053852     -0.105905
  C      -3.377823      0.565894      2.206243
  O      -3.889003      0.328533      3.287881
  C      -1.504570     -2.527095      2.415571
  C      -0.729087     -3.066591      1.379200
  C       0.640269     -2.800694      1.301715
  C       1.268566     -1.984758      2.244544
  C       0.486832     -1.458000      3.263616
  F       1.073232     -0.672654      4.203223
  C      -0.874987     -1.712771      3.367034
  C      -6.946970     -5.165505      4.190788
  C      -7.418735     -4.012682      3.289109
  C      -6.786867     -2.649028      3.449751
  S      -7.448798     -1.344366      2.592672
  C      -5.678149     -2.357939      4.259334
  O      -4.877175     -3.215797      4.835047
  C      -8.045105     -6.192601      4.408307
  C      -8.174506     -6.791498      5.668233
  C      -9.162138     -7.751230      5.898987
  C     -10.038238     -8.131559      4.879841
  C      -9.896137     -7.520519      3.638949
  F     -10.742947     -7.874564      2.632294
  C      -8.924739     -6.562339      3.380667
  C      -1.587208     -4.416151      5.777787
  C      -2.361380     -4.766780      7.063691
  C      -3.816937     -4.991856      6.698071
  S      -4.338137     -6.569864      6.190762
  C      -4.802852     -4.093866      7.322315
  O      -6.014738     -4.264688      7.389068
  C      -0.069860     -4.397467      5.903981
  C       0.732901     -4.344500      4.755559
  C       2.121998     -4.300993      4.859357
  C       2.745934     -4.308703      6.109537
  C       1.934262     -4.358657      7.234611
  F       2.515502     -4.366154      8.465213
  C       0.545974     -4.405342      7.161423
  H      -3.296435     -2.145590      3.445984
  H      -4.781508     -1.727708      1.659222
  H      -3.658698     -2.387665      0.420758
  H      -3.020256      1.583440      1.925392
  H      -1.186388     -3.669577      0.596901
  H       1.226096     -3.222472      0.483495
  H       2.334377     -1.761844      2.199638
  H      -1.442290     -1.265537      4.185102
  H      -6.727101     -4.777174      5.197630
  H      -7.332660     -4.314489      2.232283
  H      -8.500030     -3.864019      3.465029
  H      -5.424782     -1.303479      4.420697
  H      -7.492763     -6.490446      6.465596
  H      -9.257878     -8.205872      6.886263
  H     -10.820362     -8.874682      5.036099
  H      -8.868543     -6.117128      2.386409
  H      -1.883479     -3.384776      5.499467
  H      -1.947462     -5.672656      7.532229
  H      -2.272493     -3.944570      7.791779
  H      -4.344254     -3.165694      7.750033
  H       0.258131     -4.328829      3.774536
  H       2.730189     -4.254739      3.954725
  H       3.830060     -4.274309      6.216855
  H      -0.028103     -4.445534      8.086305
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.997841357394
  N      -3.586192     -3.978364      2.588065
  C      -3.491854     -4.847650      1.430913
  C      -2.656052     -6.054551      1.828146
  N      -3.323210     -6.687523      3.002187
  C      -4.487447     -7.502645      2.535344
  C      -5.688403     -7.195531      3.398023
  N      -5.698441     -5.763652      3.602672
  Mo     -4.010562     -4.927103      4.340601
  N      -2.062556     -5.283437      4.690826
  C      -1.472040     -6.606354      4.621610
  C      -2.376603     -7.514142      3.789757
  H      -1.360023     -7.049241      5.630593
  H      -0.458184     -6.547409      4.187790
  H      -2.979889     -8.145163      4.451540
  H      -1.801799     -8.166199      3.110522
  H      -6.602966     -7.538467      2.890683
  H      -5.638568     -7.740147      4.364660
  H      -4.707351     -7.223993      1.497628
  H      -4.220995     -8.569573      2.550239
  H      -3.055698     -4.352241      0.552992
  H      -4.507661     -5.177738      1.138752
  H      -1.655129     -5.727752      2.135640
  H      -2.559187     -6.795921      1.016933
  C      -3.018423     -2.646794      2.511613
  C      -3.714913     -1.817608      1.356824
  C      -3.114113     -0.472501      1.145379
  S      -2.146171     -0.062913     -0.114965
  C      -3.344917      0.576503      2.191689
  O      -3.849103      0.344395      3.277825
  C      -1.499008     -2.522944      2.413913
  C      -0.723683     -3.063672      1.378211
  C       0.646270     -2.800971      1.302006
  C       1.275592     -1.986639      2.245364
  C       0.494048     -1.458226      3.263770
  F       1.081636     -0.674911      4.204267
  C      -0.868452     -1.709736      3.365684
  C      -6.949126     -5.170874      4.194837
  C      -7.436650     -4.017846      3.302207
  C      -6.803496     -2.654455      3.446747
  S      -7.471183     -1.355328      2.586563
  C      -5.692288     -2.356618      4.250556
  O      -4.886800     -3.210091      4.827647
  C      -8.040244     -6.204042      4.418738
  C      -8.159157     -6.804931      5.678952
  C      -9.140169     -7.770131      5.915088
  C     -10.020325     -8.154664      4.901303
  C      -9.888882     -7.541917      3.660109
  F     -10.739935     -7.899877      2.658417
  C      -8.924297     -6.578406      3.396611
  C      -1.594095     -4.411702      5.775348
  C      -2.372569     -4.759559      7.059842
  C      -3.827410     -4.982130      6.690879
  S      -4.351507     -6.559581      6.182684
  C      -4.813033     -4.087011      7.320065
  O      -6.023466     -4.263677      7.396542
  C      -0.077379     -4.399453      5.905690
  C       0.728343     -4.355469      4.759127
  C       2.117377     -4.319086      4.866295
  C       2.738133     -4.325848      6.118015
  C       1.923357     -4.368420      7.241256
  F       2.501483     -4.375986      8.473276
  C       0.535050     -4.407774      7.164702
  H      -3.290817     -2.135219      3.441741
  H      -4.769576     -1.704704      1.656875
  H      -3.656224     -2.380709      0.418126
  H      -2.986148      1.591687      1.903920
  H      -1.181486     -3.664851      0.594825
  H       1.231737     -3.223356      0.483858
  H       2.341887     -1.766048      2.201212
  H      -1.436030     -1.259447      4.181932
  H      -6.720794     -4.784265      5.200490
  H      -7.373246     -4.319239      2.243708
  H      -8.512126     -3.868982      3.501685
  H      -5.441710     -1.300938      4.407335
  H      -7.474312     -6.501594      6.472686
  H      -9.226936     -8.226098      6.902568
  H     -10.797091     -8.902486      5.061637
  H      -8.878517     -6.132345      2.402239
  H      -1.885923     -3.379598      5.495216
  H      -1.961207     -5.665679      7.530108
  H      -2.284285     -3.937142      7.787711
  H      -4.354164     -3.161622      7.753421
  H       0.255913     -4.342009      3.776930
  H       2.728063     -4.278991      3.963110
  H       3.822132     -4.296843      6.227947
  H      -0.041643     -4.442075      8.088190
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.997842861525
  N      -3.581926     -3.978392      2.585275
  C      -3.485138     -4.847917      1.428384
  C      -2.651808     -6.055826      1.827904
  N      -3.322281     -6.687959      3.000459
  C      -4.486659     -7.501473      2.531775
  C      -5.687510     -7.194809      3.394581
  N      -5.698427     -5.762498      3.597829
  Mo     -4.010013     -4.926483      4.338134
  N      -2.063118     -5.285585      4.690937
  C      -1.477784     -6.611075      4.628784
  C      -2.379231     -7.516231      3.790504
  H      -1.378555     -7.052918      5.639686
  H      -0.459645     -6.556671      4.204806
  H      -2.985609     -8.148298      4.448428
  H      -1.802103     -8.167455      3.112456
  H      -6.601869     -7.538358      2.887410
  H      -5.637444     -7.738897      4.361502
  H      -4.706371     -7.220721      1.494629
  H      -4.221088     -8.568690      2.544462
  H      -3.045861     -4.353141      0.551759
  H      -4.500406     -5.176168      1.132512
  H      -1.651306     -5.730082      2.137787
  H      -2.553901     -6.797221      1.016801
  C      -3.015402     -2.646153      2.510189
  C      -3.715811     -1.815234      1.358359
  C      -3.120545     -0.467360      1.151706
  S      -2.149329     -0.049182     -0.103383
  C      -3.360396      0.576974      2.200457
  O      -3.860522      0.336457      3.286750
  C      -1.496136     -2.519539      2.411759
  C      -0.720514     -3.054395      1.373253
  C       0.649049     -2.789662      1.297531
  C       1.277934     -1.979259      2.244469
  C       0.496239     -1.456683      3.265794
  F       1.083785     -0.678423      4.210491
  C      -0.866003     -1.709872      3.366864
  C      -6.947739     -5.172309      4.195217
  C      -7.439921     -4.019110      3.305278
  C      -6.800650     -2.657592      3.436131
  S      -7.464971     -1.362651      2.567462
  C      -5.689459     -2.356345      4.238847
  O      -4.885786     -3.208251      4.821308
  C      -8.038377     -6.205330      4.421741
  C      -8.158741     -6.801944      5.683847
  C      -9.139630     -7.766703      5.922349
  C     -10.018278     -8.155572      4.908994
  C      -9.885541     -7.547101      3.665813
  F     -10.734986     -7.909282      2.664264
  C      -8.921290     -6.583929      3.400146
  C      -1.593276     -4.412628      5.773869
  C      -2.373799     -4.756179      7.058476
  C      -3.828332     -4.976591      6.688057
  S      -4.356875     -6.553707      6.182246
  C      -4.813226     -4.079179      7.315431
  O      -6.025439     -4.248021      7.379376
  C      -0.076810     -4.404299      5.905416
  C       0.729538     -4.365578      4.759197
  C       2.118573     -4.331777      4.867030
  C       2.738671     -4.336918      6.119054
  C       1.923198     -4.375159      7.241998
  F       2.500679     -4.381315      8.474304
  C       0.534849     -4.411308      7.164809
  H      -3.287682     -2.136663      3.441553
  H      -4.770345     -1.707315      1.660514
  H      -3.656421     -2.375763      0.418220
  H      -3.012819      1.596508      1.914440
  H      -1.177697     -3.652569      0.587275
  H       1.234555     -3.207311      0.477001
  H       2.343997     -1.757512      2.200962
  H      -1.433916     -1.263257      4.184888
  H      -6.716209     -4.785655      5.200077
  H      -7.391677     -4.323693      2.246996
  H      -8.511942     -3.865451      3.518839
  H      -5.437398     -1.300234      4.390510
  H      -7.475140     -6.495836      6.477581
  H      -9.227056     -8.219130      6.911389
  H     -10.794586     -8.903503      5.070940
  H      -8.875528     -6.141640      2.404089
  H      -1.882267     -3.380499      5.491059
  H      -1.964402     -5.661696      7.531513
  H      -2.285106     -3.932142      7.784408
  H      -4.355472     -3.146661      7.734340
  H       0.257584     -4.354012      3.776744
  H       2.729770     -4.294604      3.964093
  H       3.822655     -4.309883      6.229493
  H      -0.042394     -4.441741      8.088040
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.997852007342
  N      -3.578760     -3.983807      2.585898
  C      -3.482082     -4.854157      1.429588
  C      -2.649828     -6.062289      1.830523
  N      -3.321177     -6.692710      3.003669
  C      -4.486431     -7.505738      2.535681
  C      -5.687785     -7.196477      3.397071
  N      -5.697067     -5.763956      3.599312
  Mo     -4.007436     -4.929263      4.339271
  N      -2.060311     -5.289096      4.691420
  C      -1.475891     -6.615153      4.630754
  C      -2.378229     -7.520869      3.793982
  H      -1.376293     -7.055639      5.642203
  H      -0.458034     -6.562254      4.205980
  H      -2.984402     -8.152329      4.452670
  H      -1.801681     -8.172688      3.116008
  H      -6.601964     -7.539430      2.889128
  H      -5.639773     -7.739837      4.364433
  H      -4.705131     -7.226455      1.497907
  H      -4.222027     -8.573191      2.550291
  H      -3.042269     -4.360282      0.552689
  H      -4.497393     -5.182273      1.134040
  H      -1.649092     -5.737067      2.140245
  H      -2.552398     -6.804760      1.020327
  C      -3.015803     -2.650176      2.510597
  C      -3.719496     -1.820779      1.359700
  C      -3.133794     -0.467854      1.158621
  S      -2.164082     -0.038522     -0.093840
  C      -3.384713      0.572025      2.209306
  O      -3.886016      0.325217      3.293643
  C      -1.496867     -2.519611      2.412268
  C      -0.719778     -3.052002      1.373537
  C       0.649384     -2.784722      1.298857
  C       1.276363     -1.974404      2.247176
  C       0.493246     -1.454410      3.268702
  F       1.078949     -0.676596      4.214932
  C      -0.868643     -1.709976      3.368686
  C      -6.946738     -5.170003      4.193013
  C      -7.434856     -4.017018      3.300372
  C      -6.790961     -2.657016      3.429189
  S      -7.449145     -1.362689      2.554471
  C      -5.680886     -2.356708      4.233626
  O      -4.881071     -3.209500      4.819636
  C      -8.040316     -6.200183      4.418483
  C      -8.165821     -6.793691      5.681424
  C      -9.149738     -7.755654      5.918934
  C     -10.026217     -8.144547      4.903642
  C      -9.888383     -7.538948      3.659585
  F     -10.735633     -7.901197      2.656187
  C      -8.921098     -6.578552      3.394888
  C      -1.589907     -4.415126      5.773170
  C      -2.369102     -4.758008      7.058552
  C      -3.824138     -4.977971      6.689396
  S      -4.353793     -6.555099      6.184805
  C      -4.807953     -4.079134      7.316376
  O      -6.018829     -4.252705      7.392186
  C      -0.073204     -4.405228      5.902992
  C       0.731870     -4.365097      4.755885
  C       2.120945     -4.328473      4.862174
  C       2.742441     -4.332238      6.113531
  C       1.928299     -4.371554      7.237363
  F       2.507136     -4.375904      8.469058
  C       0.539920     -4.410328      7.161714
  H      -3.289370     -2.141971      3.442322
  H      -4.775455     -1.721254      1.659705
  H      -3.654160     -2.377532      0.417737
  H      -3.041925      1.594444      1.927869
  H      -1.175456     -3.650408      0.586862
  H       1.236086     -3.200610      0.478286
  H       2.342131     -1.750993      2.204740
  H      -1.437616     -1.265829      4.187290
  H      -6.717166     -4.782563      5.197955
  H      -7.386884     -4.324584      2.242969
  H      -8.506371     -3.858952      3.512332
  H      -5.425791     -1.300869      4.382747
  H      -7.483809     -6.487336      6.476464
  H      -9.241298     -8.205831      6.908632
  H     -10.804821     -8.890276      5.064785
  H      -8.870687     -6.138303      2.398137
  H      -1.879965     -3.383430      5.489855
  H      -1.959553     -5.663361      7.531754
  H      -2.279515     -3.933599      7.783953
  H      -4.347544     -3.152605      7.745535
  H       0.258920     -4.353959      3.773907
  H       2.731042     -4.289960      3.958534
  H       3.826497     -4.303009      6.222776
  H      -0.036227     -4.441350      8.085600
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.997862695298
  N      -3.583054     -3.979895      2.587609
  C      -3.488209     -4.848466      1.429947
  C      -2.654000     -6.056160      1.827843
  N      -3.322980     -6.688742      3.001233
  C      -4.487804     -7.502747      2.533322
  C      -5.689199     -7.194999      3.395283
  N      -5.699166     -5.762965      3.600031
  Mo     -4.009806     -4.928045      4.339235
  N      -2.061639     -5.285724      4.689724
  C      -1.474260     -6.610268      4.624272
  C      -2.377234     -7.516570      3.788690
  H      -1.368800     -7.052580      5.634272
  H      -0.458257     -6.554324      4.195284
  H      -2.981046     -8.149760      4.447917
  H      -1.801118     -8.166599      3.108636
  H      -6.603362     -7.537927      2.887169
  H      -5.640724     -7.739736      4.361865
  H      -4.706816     -7.223618      1.495548
  H      -4.222275     -8.569890      2.547999
  H      -3.050480     -4.352899      0.552875
  H      -4.503920     -5.177459      1.136677
  H      -1.653074     -5.730361      2.136402
  H      -2.557032     -6.797672      1.016741
  C      -3.016772     -2.647616      2.512828
  C      -3.714925     -1.817469      1.359626
  C      -3.119746     -0.469061      1.153536
  S      -2.150149     -0.051942     -0.103073
  C      -3.358379      0.576573      2.201502
  O      -3.861522      0.339457      3.287066
  C      -1.497564     -2.522198      2.414834
  C      -0.721952     -3.060689      1.378162
  C       0.647860     -2.796955      1.302380
  C       1.276752     -1.984072      2.247285
  C       0.494978     -1.458112      3.266759
  F       1.082166     -0.676637      4.209063
  C      -0.867427     -1.710330      3.368067
  C      -6.949229     -5.170659      4.194862
  C      -7.439038     -4.017874      3.303455
  C      -6.797784     -2.656907      3.437862
  S      -7.459252     -1.361302      2.566921
  C      -5.686881     -2.357458      4.241234
  O      -4.885409     -3.210564      4.824131
  C      -8.040378     -6.203435      4.420772
  C      -8.160105     -6.800967      5.682347
  C      -9.141363     -7.765557      5.920236
  C     -10.020759     -8.152650      4.906732
  C      -9.888584     -7.542930      3.664079
  F     -10.738721     -7.903669      2.662575
  C      -8.923916     -6.580006      3.398891
  C      -1.593124     -4.413505      5.773666
  C      -2.372359     -4.759453      7.058142
  C      -3.826873     -4.982219      6.687878
  S      -4.351479     -6.559974      6.180768
  C      -4.813117     -4.083880      7.311522
  O      -6.024311     -4.257459      7.382534
  C      -0.076395     -4.401603      5.904367
  C       0.729706     -4.361281      4.757953
  C       2.118690     -4.324276      4.865445
  C       2.739078     -4.326925      6.117374
  C       1.923973     -4.365955      7.240477
  F       2.501691     -4.369235      8.472721
  C       0.535685     -4.405767      7.163599
  H      -3.289387     -2.137780      3.443849
  H      -4.770512     -1.710138      1.658220
  H      -3.652328     -2.376921      0.419006
  H      -3.006395      1.594701      1.915854
  H      -1.179346     -3.661083      0.593902
  H       1.233526     -3.217626      0.483492
  H       2.342983     -1.763024      2.203762
  H      -1.435177     -1.261878      4.185187
  H      -6.719750     -4.784145      5.200172
  H      -7.387369     -4.323501      2.245622
  H      -8.510465     -3.861586      3.511864
  H      -5.432394     -1.301691      4.391310
  H      -7.475635     -6.495535      6.475629
  H      -9.228784     -8.219126      6.908766
  H     -10.797538     -8.900201      5.068325
  H      -8.876863     -6.136296      2.403530
  H      -1.884551     -3.381606      5.492303
  H      -1.961500     -5.664711      7.530453
  H      -2.284633     -3.935831      7.784702
  H      -4.354572     -3.156639      7.741189
  H       0.257712     -4.350738      3.775511
  H       2.729590     -4.286569      3.962295
  H       3.823038     -4.297264      6.227558
  H      -0.041276     -4.437078      8.087013
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.997864946926
  N      -3.581396     -3.979149      2.585408
  C      -3.485396     -4.847745      1.427839
  C      -2.652778     -6.056101      1.826998
  N      -3.324048     -6.688085      2.999357
  C      -4.489012     -7.500604      2.529534
  C      -5.690533     -7.193279      3.391262
  N      -5.700728     -5.761234      3.596622
  Mo     -4.010870     -4.926963      4.336951
  N      -2.063150     -5.286286      4.688363
  C      -1.478665     -6.612254      4.626588
  C      -2.380428     -7.517152      3.788056
  H      -1.379186     -7.053876      5.637539
  H      -0.460660     -6.559048      4.202138
  H      -2.985917     -8.150754      4.445359
  H      -1.803361     -8.166866      3.108521
  H      -6.604583     -7.535969      2.882734
  H      -5.642356     -7.738538      4.357564
  H      -4.707305     -7.219661      1.492102
  H      -4.224225     -8.567965      2.542627
  H      -3.045807     -4.352510      0.551563
  H      -4.500902     -5.175697      1.132628
  H      -1.652076     -5.731089      2.137108
  H      -2.555227     -6.797688      1.016043
  C      -3.014760     -2.646965      2.511281
  C      -3.711270     -1.816783      1.356907
  C      -3.116717     -0.467937      1.152639
  S      -2.143564     -0.049572     -0.100864
  C      -3.359088      0.577183      2.200191
  O      -3.862675      0.338774      3.285289
  C      -1.495325     -2.521222      2.416024
  C      -0.717543     -3.058465      1.380321
  C       0.652324     -2.794261      1.307382
  C       1.279195     -1.982044      2.254160
  C       0.495308     -1.457135      3.272546
  F       1.080492     -0.676369      4.216671
  C      -0.867217     -1.709818      3.371003
  C      -6.950048     -5.171126      4.195151
  C      -7.443649     -4.018837      3.305363
  C      -6.798671     -2.659026      3.431443
  S      -7.457993     -1.366444      2.554333
  C      -5.687414     -2.357269      4.233375
  O      -4.886672     -3.208908      4.819708
  C      -8.039960     -6.204748      4.423239
  C      -8.157451     -6.802043      5.685153
  C      -9.137726     -7.767215      5.924833
  C     -10.018468     -8.155139      4.912874
  C      -9.888623     -7.545625      3.669876
  F     -10.740316     -7.906974      2.669897
  C      -8.924960     -6.582213      3.402917
  C      -1.594130     -4.413567      5.771648
  C      -2.373164     -4.759262      7.056325
  C      -3.828344     -4.979957      6.687210
  S      -4.355208     -6.556911      6.179138
  C      -4.812363     -4.084636      7.318799
  O      -6.023392     -4.258138      7.392547
  C      -0.077419     -4.402164      5.902076
  C       0.728480     -4.362533      4.755506
  C       2.117487     -4.325763      4.862757
  C       2.738083     -4.328015      6.114581
  C       1.923153     -4.366359      7.237845
  F       2.501066     -4.369188      8.469992
  C       0.534842     -4.405851      7.161206
  H      -3.288876     -2.137057      3.441825
  H      -4.767545     -1.710394      1.653547
  H      -3.646381     -2.375988      0.416294
  H      -3.008115      1.595890      1.915353
  H      -1.173200     -3.658025      0.594469
  H       1.239617     -3.213893      0.489128
  H       2.345435     -1.760632      2.212823
  H      -1.436763     -1.261884      4.187168
  H      -6.718403     -4.784583      5.199921
  H      -7.401386     -4.326554      2.247746
  H      -8.512422     -3.859152      3.522190
  H      -5.431894     -1.301133      4.379185
  H      -7.471923     -6.496086      6.477294
  H      -9.223212     -8.220636      6.913602
  H     -10.794478     -8.903183      5.075863
  H      -8.880141     -6.138592      2.407415
  H      -1.885315     -3.381698      5.489942
  H      -1.962979     -5.665241      7.527797
  H      -2.284054     -3.936340      7.783497
  H      -4.353080     -3.156377      7.745450
  H       0.256312     -4.352167      3.773129
  H       2.728249     -4.288469      3.959504
  H       3.822065     -4.298502      6.224573
  H      -0.042021     -4.436506      8.084709
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.997867640524
  N      -3.579480     -3.978987      2.584184
  C      -3.482773     -4.847668      1.426643
  C      -2.651194     -6.056481      1.826682
  N      -3.323633     -6.688066      2.998592
  C      -4.488681     -7.499995      2.528200
  C      -5.690098     -7.192836      3.390007
  N      -5.700795     -5.760598      3.594592
  Mo     -4.010432     -4.926496      4.335775
  N      -2.063081     -5.286999      4.688281
  C      -1.481284     -6.614267      4.630137
  C      -2.381346     -7.517857      3.788185
  H      -1.388440     -7.055384      5.642001
  H      -0.461130     -6.563334      4.210767
  H      -2.988048     -8.152415      4.443441
  H      -1.803002     -8.166731      3.108949
  H      -6.604055     -7.535915      2.881611
  H      -5.641742     -7.737792      4.356473
  H      -4.706957     -7.218340      1.490979
  H      -4.224236     -8.567465      2.540506
  H      -3.042008     -4.352730      0.550860
  H      -4.498161     -5.174702      1.130043
  H      -1.650626     -5.731922      2.137669
  H      -2.553315     -6.798137      1.015814
  C      -3.013049     -2.646618      2.510628
  C      -3.711723     -1.815035      1.358284
  C      -3.119828     -0.464792      1.156731
  S      -2.145404     -0.041893     -0.094305
  C      -3.366101      0.577656      2.205916
  O      -3.867511      0.334877      3.291118
  C      -1.493686     -2.520030      2.414228
  C      -0.716547     -3.053963      1.376333
  C       0.653159     -2.789115      1.302949
  C       1.280644     -1.979694      2.251666
  C       0.497469     -1.458150      3.272346
  F       1.083417     -0.680504      4.218574
  C      -0.864936     -1.711327      3.371082
  C      -6.949409     -5.172000      4.195885
  C      -7.445464     -4.019368      3.307968
  C      -6.797765     -2.660391      3.427802
  S      -7.455973     -1.369701      2.547298
  C      -5.686279     -2.357162      4.228932
  O      -4.886228     -3.208253      4.817305
  C      -8.038960     -6.205823      4.424738
  C      -8.156936     -6.801719      5.687288
  C      -9.137004     -7.766905      5.927740
  C     -10.017100     -8.156488      4.915895
  C      -9.886864     -7.548380      3.672244
  F     -10.737931     -7.911315      2.672301
  C      -8.923505     -6.584893      3.404595
  C      -1.593562     -4.413488      5.770699
  C      -2.374208     -4.756143      7.055326
  C      -3.828754     -4.976913      6.684406
  S      -4.356832     -6.554271      6.178518
  C      -4.813690     -4.078224      7.309820
  O      -6.025049     -4.250436      7.380777
  C      -0.077009     -4.404111      5.902354
  C       0.729764     -4.368570      4.756305
  C       2.118747     -4.333550      4.864527
  C       2.738411     -4.333818      6.116795
  C       1.922576     -4.368401      7.239550
  F       2.499579     -4.369289      8.472115
  C       0.534274     -4.405929      7.161967
  H      -3.286425     -2.137886      3.442049
  H      -4.767873     -1.711121      1.656204
  H      -3.646703     -2.372537      0.416699
  H      -3.021558      1.598742      1.921810
  H      -1.172568     -3.651321      0.589067
  H       1.239835     -3.206030      0.482875
  H       2.346796     -1.757946      2.210114
  H      -1.433962     -1.265644      4.188839
  H      -6.716183     -4.785912      5.200463
  H      -7.410331     -4.328133      2.250451
  H      -8.512812     -3.857351      3.531651
  H      -5.429965     -1.300880      4.372413
  H      -7.471961     -6.494725      6.479499
  H      -9.222674     -8.219109      6.917046
  H     -10.792812     -8.904722      5.079382
  H      -8.878856     -6.142520      2.408531
  H      -1.883115     -3.381669      5.487179
  H      -1.964880     -5.661090      7.529500
  H      -2.285861     -3.931520      7.780632
  H      -4.354676     -3.149326      7.735318
  H       0.258289     -4.360002      3.773570
  H       2.730224     -4.299139      3.961654
  H       3.822345     -4.305619      6.227531
  H      -0.043305     -4.433531      8.085098
86
Coordinates from ORCA-job /scratch/magstr/orcajob__5668027-usGb/orca E -7424.997870134395
  N      -3.580314     -3.979331      2.585527
  C      -3.484398     -4.847699      1.427699
  C      -2.652165     -6.056252      1.826969
  N      -3.323635     -6.688171      2.999343
  C      -4.488715     -7.500600      2.529505
  C      -5.690362     -7.193143      3.390987
  N      -5.700861     -5.761008      3.595968
  Mo     -4.010281     -4.927014      4.336697
  N      -2.062411     -5.286708      4.688376
  C      -1.479482     -6.613438      4.628670
  C      -2.379985     -7.517582      3.787754
  H      -1.384117     -7.054934      5.640111
  H      -0.460176     -6.561477      4.207321
  H      -2.985485     -8.152729      4.443549
  H      -1.801949     -8.165820      3.107653
  H      -6.604204     -7.536077      2.882254
  H      -5.642469     -7.738270      4.357370
  H      -4.706836     -7.219799      1.492008
  H      -4.224078     -8.567993      2.542736
  H      -3.044514     -4.352398      0.551637
  H      -4.499960     -5.175168      1.132242
  H      -1.651469     -5.731427      2.137304
  H      -2.554581     -6.797902      1.016068
  C      -3.013865     -2.646993      2.511740
  C      -3.712145     -1.815742      1.359164
  C      -3.119632     -0.465730      1.156889
  S      -2.146617     -0.044062     -0.095631
  C      -3.364095      0.577554      2.205700
  O      -3.863817      0.335976      3.291929
  C      -1.494564     -2.521074      2.414665
  C      -0.718096     -3.057117      1.377359
  C       0.651712     -2.792996      1.303058
  C       1.279854     -1.982141      2.250149
  C       0.497267     -1.458463      3.270183
  F       1.083789     -0.679194      4.214732
  C      -0.865177     -1.711022      3.369945
  C      -6.949918     -5.171488      4.195728
  C      -7.444421     -4.018683      3.307279
  C      -6.797162     -2.659534      3.430058
  S      -7.455334     -1.367827      2.550821
  C      -5.685849     -2.357407      4.231736
  O      -4.886218     -3.209291      4.819310
  C      -8.039927     -6.205121      4.423560
  C      -8.158030     -6.801931      5.685645
  C      -9.138330     -7.767090      5.925248
  C     -10.018470     -8.155578      4.912981
  C      -9.888078     -7.546508      3.669818
  F     -10.739150     -7.908496      2.669534
  C      -8.924465     -6.583033      3.402977
  C      -1.593585     -4.413684      5.771380
  C      -2.373527     -4.757782      7.056009
  C      -3.828105     -4.979440      6.685502
  S      -4.354607     -6.556788      6.178399
  C      -4.813442     -4.081467      7.311205
  O      -6.024660     -4.254556      7.382725
  C      -0.076946     -4.402804      5.902650
  C       0.729658     -4.366944      4.756471
  C       2.118627     -4.330539      4.864479
  C       2.738464     -4.329539      6.116667
  C       1.922827     -4.364305      7.239543
  F       2.499997     -4.363808      8.472040
  C       0.534554     -4.403354      7.162173
  H      -3.286855     -2.137987      3.443121
  H      -4.768368     -1.711318      1.656629
  H      -3.647009     -2.373315      0.417609
  H      -3.016251      1.597582      1.921832
  H      -1.174736     -3.655769      0.591381
  H       1.237944     -3.211703      0.483575
  H       2.346085     -1.760880      2.207871
  H      -1.433626     -1.263958      4.187346
  H      -6.717752     -4.785707      5.200664
  H      -7.406017     -4.326951      2.249729
  H      -8.512160     -3.856664      3.527621
  H      -5.429174     -1.301332      4.375977
  H      -7.472931     -6.495610      6.478023
  H      -9.224251     -8.220106      6.914164
  H     -10.794423     -8.903709      5.075833
  H      -8.879181     -6.139807      2.407328
  H      -1.884227     -3.381906      5.488759
  H      -1.963407     -5.662755      7.529465
  H      -2.285471     -3.933570      7.781827
  H      -4.354630     -3.153250      7.738412
  H       0.258068     -4.359115      3.773790
  H       2.729943     -4.296084      3.961489
  H       3.822391     -4.300228      6.227237
  H      -0.042852     -4.431157      8.085412
