72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.575319449713
  N      -3.251585     -4.029820      1.616689
  C      -2.834700     -4.900844      0.518348
  C      -2.547142     -6.257972      1.128703
  N      -3.617405     -6.527087      2.105550
  C      -4.832727     -6.947976      1.386103
  C      -5.991826     -6.805079      2.352027
  N      -5.794661     -5.538294      3.055739
  Mo     -4.060122     -4.591878      3.349837
  N      -2.788981     -5.715880      4.395984
  C      -2.221542     -7.004577      4.001831
  C      -3.187695     -7.612779      3.004839
  H      -2.107455     -7.657673      4.874238
  H      -1.229441     -6.872344      3.551215
  H      -4.050807     -8.011829      3.542870
  H      -2.719967     -8.422456      2.433834
  H      -6.944039     -6.800828      1.809930
  H      -6.012903     -7.643447      3.060278
  H      -5.001212     -6.292707      0.528299
  H      -4.730832     -7.979173      1.030136
  H      -1.938529     -4.502266      0.029771
  H      -3.624415     -4.975446     -0.240314
  H      -1.581180     -6.221890      1.637696
  H      -2.516989     -7.043685      0.365665
  C      -3.188765     -2.687657      1.269725
  C      -3.453826     -2.268868     -0.046732
  C      -3.430674     -0.942657     -0.414405
  C      -3.103184      0.015112      0.537247
  F      -3.099068      1.312557      0.187959
  C      -2.801872     -0.335070      1.831141
  C      -2.830580     -1.679968      2.218780
  C      -2.451739     -2.096358      3.546971
  O      -2.839856     -3.245234      3.958868
  C      -1.595609     -1.355781      4.414296
  F      -1.470563     -1.956781      5.629429
  S      -0.721881      0.012789      4.161017
  C      -6.949779     -5.106684      3.689641
  C      -7.874704     -6.028186      4.214695
  C      -9.010546     -5.630086      4.882103
  C      -9.273336     -4.272365      5.016860
  F     -10.369341     -3.879277      5.687299
  C      -8.427380     -3.324681      4.494008
  C      -7.266203     -3.717740      3.818034
  C      -6.394864     -2.758943      3.184959
  O      -5.194979     -3.113989      2.914630
  C      -6.797685     -1.461261      2.750129
  F      -5.749311     -0.753277      2.247899
  S      -8.277409     -0.749020      2.701270
  C      -2.211891     -5.226000      5.559274
  C      -0.855946     -5.462556      5.847937
  C      -0.247260     -4.959701      6.975602
  C      -1.003584     -4.222457      7.878077
  F      -0.408800     -3.711872      8.969361
  C      -2.341348     -3.988335      7.668650
  C      -2.968205     -4.486419      6.520737
  C      -4.384371     -4.325528      6.294913
  O      -4.827101     -4.450730      5.100095
  C      -5.350723     -4.124297      7.324079
  F      -6.599589     -3.947944      6.811800
  S      -5.205237     -4.138753      8.960898
  H      -3.748818     -2.984389     -0.795781
  H      -3.681266     -0.637721     -1.418046
  H      -2.571855      0.436126      2.546016
  H      -7.678392     -7.085842      4.162254
  H      -9.683107     -6.352061      5.317386
  H      -8.653192     -2.281351      4.632941
  H      -0.236434     -5.996790      5.147226
  H       0.805068     -5.111731      7.156022
  H      -2.891362     -3.396902      8.380359
  N      -4.667369     -6.304783      4.460741
  H      -3.928635     -7.001461      4.546023
  H      -5.460558     -6.786593      4.039943
  H      -4.950001     -6.077144      5.412928
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.660123304505
  N      -3.254576     -4.044579      1.624552
  C      -2.838090     -4.907869      0.521022
  C      -2.546632     -6.265598      1.118311
  N      -3.614510     -6.544385      2.095281
  C      -4.840767     -6.949466      1.366271
  C      -6.028061     -6.813731      2.305786
  N      -5.850314     -5.546674      3.035404
  Mo     -4.067438     -4.613819      3.370277
  N      -2.748371     -5.729369      4.417393
  C      -2.184449     -7.022891      3.984911
  C      -3.162836     -7.643490      2.980140
  H      -2.045624     -7.686784      4.848732
  H      -1.202407     -6.876034      3.513133
  H      -4.013967     -8.066960      3.513239
  H      -2.689888     -8.440079      2.391822
  H      -6.966617     -6.798907      1.739438
  H      -6.069356     -7.670676      2.997165
  H      -4.996789     -6.276662      0.518649
  H      -4.735849     -7.976899      0.994281
  H      -1.941879     -4.504895      0.033616
  H      -3.629797     -4.978185     -0.238893
  H      -1.579270     -6.235084      1.627526
  H      -2.517525     -7.045571      0.346618
  C      -3.189245     -2.695972      1.286175
  C      -3.456120     -2.270327     -0.029404
  C      -3.429655     -0.938611     -0.391712
  C      -3.097296      0.012597      0.566611
  F      -3.090120      1.315331      0.223621
  C      -2.793907     -0.345551      1.860805
  C      -2.824592     -1.694032      2.245284
  C      -2.442559     -2.114169      3.580409
  O      -2.835203     -3.270006      3.998366
  C      -1.581334     -1.376359      4.453800
  F      -1.461619     -1.985711      5.667867
  S      -0.698568     -0.010536      4.208958
  C      -7.019862     -5.110882      3.650465
  C      -7.962988     -6.037837      4.141932
  C      -9.113683     -5.643205      4.794418
  C      -9.370149     -4.284483      4.947895
  F     -10.480956     -3.895379      5.604661
  C      -8.506191     -3.331929      4.458683
  C      -7.331626     -3.721002      3.797675
  C      -6.437147     -2.764049      3.195150
  O      -5.227767     -3.133430      2.936970
  C      -6.814844     -1.452081      2.763004
  F      -5.742506     -0.756444      2.287342
  S      -8.282705     -0.714632      2.687778
  C      -2.162788     -5.215233      5.572058
  C      -0.800475     -5.446055      5.849898
  C      -0.175848     -4.922869      6.963795
  C      -0.922070     -4.166669      7.860933
  F      -0.310722     -3.634306      8.937835
  C      -2.263643     -3.931231      7.663154
  C      -2.914594     -4.448404      6.532593
  C      -4.343505     -4.264054      6.335986
  O      -4.828559     -4.410931      5.144265
  C      -5.284873     -4.023534      7.385257
  F      -6.543965     -3.837100      6.891812
  S      -5.107445     -4.004705      9.021505
  H      -3.754811     -2.985181     -0.782959
  H      -3.681753     -0.626338     -1.396812
  H      -2.559905      0.424044      2.580748
  H      -7.770960     -7.099636      4.074632
  H      -9.801993     -6.370938      5.204254
  H      -8.728758     -2.286617      4.611328
  H      -0.188478     -5.996021      5.148795
  H       0.882153     -5.073558      7.135350
  H      -2.802036     -3.320423      8.372114
  N      -4.695389     -6.384495      4.532114
  H      -3.970480     -7.085506      4.631688
  H      -5.488874     -6.885199      4.140688
  H      -4.973863     -6.152324      5.482070
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.717250045956
  N      -3.252748     -4.052143      1.628136
  C      -2.836213     -4.910738      0.522061
  C      -2.543247     -6.267603      1.109795
  N      -3.609864     -6.556493      2.087205
  C      -4.844046     -6.949284      1.352968
  C      -6.053903     -6.820688      2.270391
  N      -5.906227     -5.555869      3.017322
  Mo     -4.075153     -4.632583      3.388260
  N      -2.706158     -5.739831      4.440352
  C      -2.150905     -7.032392      3.971719
  C      -3.137198     -7.661807      2.960584
  H      -1.991106     -7.707172      4.826041
  H      -1.178080     -6.873123      3.481591
  H      -3.979405     -8.107699      3.486290
  H      -2.657764     -8.445763      2.357948
  H      -6.979772     -6.801108      1.682120
  H      -6.108730     -7.693663      2.946246
  H      -4.990061     -6.262760      0.513336
  H      -4.733936     -7.973844      0.968810
  H      -1.939127     -4.504436      0.036265
  H      -3.628491     -4.978160     -0.240537
  H      -1.575668     -6.240908      1.620914
  H      -2.513708     -7.044364      0.331741
  C      -3.184794     -2.697773      1.296244
  C      -3.452061     -2.270480     -0.020141
  C      -3.423085     -0.934496     -0.381933
  C      -3.088558      0.012611      0.581054
  F      -3.078715      1.319948      0.240979
  C      -2.785344     -0.349298      1.876587
  C      -2.817659     -1.700061      2.260789
  C      -2.435498     -2.116927      3.601097
  O      -2.830037     -3.280068      4.032136
  C      -1.571181     -1.369210      4.470845
  F      -1.449072     -1.971613      5.689757
  S      -0.688578     -0.004252      4.214812
  C      -7.082127     -5.117614      3.614920
  C      -8.038702     -6.051161      4.077882
  C      -9.201088     -5.661154      4.720151
  C      -9.452308     -4.301572      4.892710
  F     -10.575589     -3.917868      5.541051
  C      -8.576021     -3.343242      4.432903
  C      -7.390813     -3.726216      3.780957
  C      -6.480700     -2.767863      3.204946
  O      -5.264200     -3.146900      2.955284
  C      -6.839443     -1.442647      2.778795
  F      -5.748485     -0.755273      2.325953
  S      -8.298041     -0.688039      2.686172
  C      -2.115273     -5.214072      5.584987
  C      -0.749884     -5.448140      5.854400
  C      -0.111459     -4.916256      6.960790
  C      -0.849670     -4.144875      7.853626
  F      -0.224926     -3.600658      8.923015
  C      -2.192647     -3.901079      7.662997
  C      -2.864699     -4.425857      6.544184
  C      -4.301644     -4.211330      6.371767
  O      -4.832259     -4.371558      5.187467
  C      -5.225515     -3.934017      7.431773
  F      -6.489151     -3.733415      6.941369
  S      -5.035485     -3.889590      9.068421
  H      -3.752157     -2.988252     -0.775441
  H      -3.675119     -0.618530     -1.389853
  H      -2.548933      0.420540      2.600459
  H      -7.848299     -7.116206      3.994801
  H      -9.901643     -6.394876      5.107983
  H      -8.796936     -2.296263      4.599544
  H      -0.147164     -6.012110      5.150332
  H       0.950585     -5.071499      7.127115
  H      -2.720340     -3.274193      8.370756
  N      -4.741661     -6.451958      4.608334
  H      -4.031275     -7.164703      4.730363
  H      -5.543850     -6.964741      4.238363
  H      -5.016278     -6.187350      5.553468
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.754811692410
  N      -3.252301     -4.052876      1.631877
  C      -2.836389     -4.909809      0.524978
  C      -2.540811     -6.265455      1.106496
  N      -3.605709     -6.565096      2.085437
  C      -4.843165     -6.949306      1.346811
  C      -6.070828     -6.825065      2.241259
  N      -5.956669     -5.564721      2.997960
  Mo     -4.082218     -4.649547      3.405916
  N      -2.670047     -5.747996      4.461730
  C      -2.125819     -7.035011      3.966301
  C      -3.114449     -7.668489      2.952956
  H      -1.949861     -7.719156      4.811491
  H      -1.159934     -6.867570      3.462321
  H      -3.952164     -8.133117      3.470592
  H      -2.626951     -8.441980      2.341251
  H      -6.983298     -6.804639      1.630605
  H      -6.137317     -7.711121      2.903588
  H      -4.977594     -6.253092      0.512147
  H      -4.727977     -7.971596      0.954125
  H      -1.939567     -4.500103      0.039263
  H      -3.628908     -4.977312     -0.239835
  H      -1.573456     -6.239695      1.619282
  H      -2.509941     -7.041397      0.325234
  C      -3.184986     -2.694656      1.306230
  C      -3.455262     -2.268353     -0.010982
  C      -3.427814     -0.930165     -0.374099
  C      -3.093408      0.014627      0.591776
  F      -3.085356      1.325419      0.253213
  C      -2.788455     -0.347638      1.887630
  C      -2.817586     -1.700037      2.273184
  C      -2.434764     -2.112069      3.615490
  O      -2.827539     -3.278661      4.060351
  C      -1.568785     -1.356463      4.482551
  F      -1.445787     -1.954754      5.704333
  S      -0.683896      0.006460      4.220671
  C      -7.135780     -5.125856      3.575550
  C      -8.106169     -6.064088      4.009095
  C      -9.278660     -5.677638      4.639212
  C      -9.523080     -4.317955      4.830920
  F     -10.657774     -3.938821      5.469419
  C      -8.634833     -3.355667      4.401887
  C      -7.440144     -3.733336      3.759888
  C      -6.515908     -2.772958      3.211708
  O      -5.296958     -3.157302      2.969939
  C      -6.857201     -1.435343      2.794378
  F      -5.750354     -0.754809      2.365607
  S      -8.307190     -0.668618      2.687443
  C      -2.074643     -5.219118      5.595179
  C      -0.709120     -5.466342      5.858719
  C      -0.056689     -4.933571      6.959101
  C      -0.784384     -4.144589      7.846437
  F      -0.146790     -3.595435      8.910275
  C      -2.125098     -3.883628      7.659597
  C      -2.816447     -4.409080      6.550387
  C      -4.252601     -4.156899      6.398503
  O      -4.830546     -4.326345      5.228329
  C      -5.154172     -3.838069      7.469472
  F      -6.421672     -3.615638      6.987084
  S      -4.945942     -3.769202      9.103761
  H      -3.755108     -2.990386     -0.765602
  H      -3.681305     -0.613228     -1.383996
  H      -2.551892      0.423456      2.613104
  H      -7.918023     -7.130794      3.909546
  H      -9.991594     -6.415228      5.003623
  H      -8.853246     -2.307959      4.582013
  H      -0.119750     -6.046160      5.152287
  H       1.006542     -5.100694      7.122467
  H      -2.640355     -3.239956      8.365098
  N      -4.782676     -6.522317      4.689558
  H      -4.078251     -7.242843      4.832738
  H      -5.591110     -7.047440      4.342746
  H      -5.051348     -6.220296      5.626920
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.780203820163
  N      -3.252155     -4.045474      1.635077
  C      -2.838221     -4.902880      0.528505
  C      -2.538796     -6.257394      1.105450
  N      -3.601158     -6.569990      2.086112
  C      -4.838717     -6.950744      1.345592
  C      -6.077880     -6.829675      2.222062
  N      -5.996823     -5.573639      2.979570
  Mo     -4.088407     -4.662656      3.421205
  N      -2.641401     -5.751408      4.476983
  C      -2.106222     -7.030636      3.962431
  C      -3.091752     -7.666257      2.949819
  H      -1.917111     -7.723847      4.798329
  H      -1.144789     -6.856520      3.449926
  H      -3.926170     -8.148740      3.457550
  H      -2.593747     -8.429948      2.332488
  H      -6.978399     -6.814653      1.591620
  H      -6.151989     -7.724253      2.875400
  H      -4.963270     -6.249453      0.512839
  H      -4.718801     -7.971380      0.947577
  H      -1.942551     -4.489872      0.041865
  H      -3.630401     -4.972295     -0.238272
  H      -1.571904     -6.230032      1.619669
  H      -2.505273     -7.033667      0.323113
  C      -3.185964     -2.686937      1.312651
  C      -3.459142     -2.264040     -0.006366
  C      -3.432913     -0.925988     -0.373265
  C      -3.098887      0.019352      0.593182
  F      -3.092867      1.331881      0.252818
  C      -2.792763     -0.339653      1.888996
  C      -2.818882     -1.692961      2.278022
  C      -2.437693     -2.098772      3.619011
  O      -2.828060     -3.264179      4.077352
  C      -1.570526     -1.334168      4.481501
  F      -1.446162     -1.924662      5.707337
  S      -0.683996      0.025846      4.210501
  C      -7.176658     -5.136883      3.539220
  C      -8.159501     -6.078288      3.946127
  C      -9.338713     -5.694783      4.566087
  C      -9.575716     -4.335762      4.777787
  F     -10.718675     -3.961035      5.408920
  C      -8.677719     -3.370990      4.377035
  C      -7.476357     -3.743712      3.741686
  C      -6.541995     -2.780257      3.217649
  O      -5.324429     -3.163379      2.979534
  C      -6.873462     -1.431223      2.811515
  F      -5.757950     -0.752753      2.403748
  S      -8.318014     -0.660832      2.697665
  C      -2.042712     -5.227158      5.601981
  C      -0.678989     -5.495055      5.863933
  C      -0.015364     -4.970807      6.961895
  C      -0.732428     -4.165986      7.844863
  F      -0.084353     -3.620604      8.906939
  C      -2.067768     -3.882184      7.658393
  C      -2.775275     -4.399969      6.553674
  C      -4.204446     -4.109098      6.414705
  O      -4.823482     -4.280665      5.261188
  C      -5.087086     -3.751267      7.493517
  F      -6.354451     -3.503631      7.016249
  S      -4.869642     -3.664973      9.125291
  H      -3.758233     -2.991187     -0.758091
  H      -3.687394     -0.610907     -1.384932
  H      -2.556249      0.433688      2.613832
  H      -7.973704     -7.144982      3.829386
  H     -10.062374     -6.434564      4.908530
  H      -8.893179     -2.323690      4.570364
  H      -0.103979     -6.088781      5.155319
  H       1.046414     -5.154844      7.125090
  H      -2.570033     -3.224728      8.362309
  N      -4.832176     -6.583182      4.776615
  H      -4.136447     -7.309799      4.945674
  H      -5.648747     -7.115292      4.452570
  H      -5.094207     -6.235329      5.701610
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.796772730238
  N      -3.254671     -4.032814      1.639433
  C      -2.844042     -4.893004      0.533484
  C      -2.537343     -6.246943      1.106409
  N      -3.595770     -6.573082      2.089239
  C      -4.830586     -6.953978      1.347470
  C      -6.076976     -6.833531      2.208727
  N      -6.023805     -5.579349      2.959507
  Mo     -4.091442     -4.674603      3.433773
  N      -2.621147     -5.753344      4.485190
  C      -2.093095     -7.024603      3.961719
  C      -3.073337     -7.659162      2.954403
  H      -1.895905     -7.724505      4.790493
  H      -1.132717     -6.848929      3.445792
  H      -3.907643     -8.153854      3.453900
  H      -2.565242     -8.417037      2.336458
  H      -6.966252     -6.828392      1.560507
  H      -6.157989     -7.731087      2.857778
  H      -4.945211     -6.252027      0.513280
  H      -4.707702     -7.974049      0.947504
  H      -1.951411     -4.476354      0.043631
  H      -3.636733     -4.965528     -0.233098
  H      -1.570519     -6.215960      1.620788
  H      -2.500430     -7.023953      0.324110
  C      -3.190488     -2.676899      1.317886
  C      -3.466737     -2.259851     -0.004732
  C      -3.443295     -0.924743     -0.377099
  C      -3.110206      0.024513      0.588319
  F      -3.109310      1.336714      0.242362
  C      -2.801541     -0.326828      1.883802
  C      -2.822594     -1.680334      2.279657
  C      -2.440780     -2.078891      3.616897
  O      -2.827572     -3.241316      4.087939
  C      -1.573081     -1.305603      4.472663
  F      -1.449511     -1.888100      5.703769
  S      -0.686204      0.053710      4.193779
  C      -7.204073     -5.145120      3.502599
  C      -8.199769     -6.089094      3.880067
  C      -9.382857     -5.709411      4.492198
  C      -9.611851     -4.351826      4.729477
  F     -10.760675     -3.983792      5.355833
  C      -8.705113     -3.384898      4.359356
  C      -7.498610     -3.751537      3.727737
  C      -6.557804     -2.784597      3.226489
  O      -5.342427     -3.163269      2.988129
  C      -6.887031     -1.425893      2.835300
  F      -5.767250     -0.743592      2.451217
  S      -8.329658     -0.656099      2.726072
  C      -2.020775     -5.236704      5.605102
  C      -0.660689     -5.531869      5.870854
  C       0.011318     -5.020962      6.967947
  C      -0.694363     -4.198034      7.845478
  F      -0.037422     -3.661316      8.907547
  C      -2.021339     -3.886786      7.655554
  C      -2.742140     -4.393241      6.551932
  C      -4.159386     -4.065847      6.418440
  O      -4.810936     -4.237327      5.281673
  C      -5.024687     -3.669384      7.503992
  F      -6.289782     -3.395715      7.033227
  S      -4.800785     -3.569088      9.132528
  H      -3.765124     -2.992822     -0.751681
  H      -3.700384     -0.614018     -1.390004
  H      -2.565564      0.450397      2.605408
  H      -8.017166     -7.154336      3.742071
  H     -10.116395     -6.450846      4.811133
  H      -8.917019     -2.339414      4.569016
  H      -0.100308     -6.139881      5.162183
  H       1.069231     -5.226105      7.134031
  H      -2.510220     -3.216136      8.357081
  N      -4.875111     -6.647554      4.864390
  H      -4.184720     -7.377204      5.058818
  H      -5.698586     -7.183974      4.563688
  H      -5.128529     -6.253580      5.773900
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.808585087487
  N      -3.256048     -4.015635      1.639363
  C      -2.851514     -4.880522      0.534467
  C      -2.535894     -6.232882      1.105132
  N      -3.589851     -6.573006      2.089985
  C      -4.820291     -6.959860      1.348615
  C      -6.067852     -6.839882      2.201709
  N      -6.035721     -5.584561      2.939068
  Mo     -4.091060     -4.682964      3.440035
  N      -2.609057     -5.750621      4.485139
  C      -2.083986     -7.015419      3.959044
  C      -3.057842     -7.647995      2.958296
  H      -1.882610     -7.720330      4.782794
  H      -1.121591     -6.840820      3.444760
  H      -3.893166     -8.150803      3.450901
  H      -2.540728     -8.402304      2.341917
  H      -6.949643     -6.851016      1.541295
  H      -6.151322     -7.735058      2.853791
  H      -4.928772     -6.262029      0.509916
  H      -4.694741     -7.980558      0.950108
  H      -1.962741     -4.461499      0.039017
  H      -3.645462     -4.958134     -0.230918
  H      -1.568773     -6.196606      1.618997
  H      -2.494727     -7.010910      0.323904
  C      -3.195796     -2.663123      1.315517
  C      -3.478587     -2.250168     -0.009344
  C      -3.458439     -0.917611     -0.386538
  C      -3.124783      0.036047      0.576056
  F      -3.130229      1.347516      0.224385
  C      -2.810604     -0.308825      1.870161
  C      -2.825062     -1.662628      2.271250
  C      -2.440045     -2.058496      3.604190
  O      -2.824709     -3.213860      4.083201
  C      -1.567241     -1.284190      4.458358
  F      -1.443711     -1.866812      5.690185
  S      -0.670942      0.067718      4.177377
  C      -7.217489     -5.154231      3.472309
  C      -8.223756     -6.099760      3.824335
  C      -9.408393     -5.724560      4.433894
  C      -9.629100     -4.370293      4.698851
  F     -10.780184     -4.009124      5.326167
  C      -8.715205     -3.401998      4.353975
  C      -7.507136     -3.761698      3.719552
  C      -6.563220     -2.788624      3.234029
  O      -5.350530     -3.157657      2.988118
  C      -6.895235     -1.421165      2.859609
  F      -5.775119     -0.735185      2.488460
  S      -8.338273     -0.654992      2.754149
  C      -2.009045     -5.243917      5.607093
  C      -0.654408     -5.567546      5.881084
  C       0.021776     -5.074198      6.981551
  C      -0.673877     -4.236933      7.855396
  F      -0.011644     -3.714094      8.921131
  C      -1.991497     -3.898833      7.658865
  C      -2.720013     -4.390329      6.551338
  C      -4.124056     -4.032608      6.414771
  O      -4.792591     -4.198583      5.288648
  C      -4.979627     -3.603385      7.501438
  F      -6.236512     -3.300350      7.028356
  S      -4.760968     -3.494143      9.128756
  H      -3.777936     -2.987796     -0.751221
  H      -3.720009     -0.610807     -1.399632
  H      -2.573874      0.471497      2.588165
  H      -8.044836     -7.162389      3.663598
  H     -10.149903     -6.467055      4.731892
  H      -8.923110     -2.359285      4.580525
  H      -0.105642     -6.186214      5.172916
  H       1.074394     -5.301081      7.153110
  H      -2.469720     -3.219258      8.359079
  N      -4.921662     -6.699466      4.956309
  H      -4.238811     -7.429303      5.179698
  H      -5.753776     -7.235217      4.679943
  H      -5.164760     -6.256165      5.846137
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.817899316970
  N      -3.256622     -3.995395      1.634085
  C      -2.859922     -4.866118      0.530702
  C      -2.534651     -6.216480      1.100701
  N      -3.584582     -6.570128      2.086768
  C      -4.809394     -6.967968      1.346756
  C      -6.053357     -6.849509      2.198914
  N      -6.035211     -5.589855      2.918306
  Mo     -4.088550     -4.688923      3.439518
  N      -2.606352     -5.744545      4.478692
  C      -2.081035     -7.005638      3.955636
  C      -3.048897     -7.635177      2.960696
  H      -1.880433     -7.713232      4.777365
  H      -1.113920     -6.834895      3.447497
  H      -3.887049     -8.140219      3.448646
  H      -2.525539     -8.389375      2.347948
  H      -6.932087     -6.881691      1.533137
  H      -6.134021     -7.737941      2.860746
  H      -4.916155     -6.277955      0.501278
  H      -4.680309     -7.990257      0.952681
  H      -1.975140     -4.446279      0.028148
  H      -3.655659     -4.949469     -0.232807
  H      -1.567324     -6.174224      1.614199
  H      -2.488291     -6.995465      0.320683
  C      -3.199846     -2.646703      1.306541
  C      -3.488691     -2.234758     -0.019082
  C      -3.468425     -0.903575     -0.398542
  C      -3.130569      0.052957      0.561190
  F      -3.138350      1.363769      0.205231
  C      -2.810523     -0.288922      1.853456
  C      -2.823250     -1.643082      2.255942
  C      -2.434081     -2.040368      3.584270
  O      -2.818410     -3.186613      4.067451
  C      -1.553497     -1.265020      4.435864
  F      -1.429597     -1.843733      5.669611
  S      -0.653974      0.080731      4.146535
  C      -7.218598     -5.164488      3.448872
  C      -8.231432     -6.111373      3.781340
  C      -9.415159     -5.741602      4.395097
  C      -9.628145     -4.391950      4.687732
  F     -10.777630     -4.037647      5.322327
  C      -8.709494     -3.422283      4.360754
  C      -7.503838     -3.774840      3.717494
  C      -6.562019     -2.793380      3.240292
  O      -5.351640     -3.147262      2.980079
  C      -6.905380     -1.419095      2.885438
  F      -5.790150     -0.721869      2.524999
  S      -8.352976     -0.661831      2.795034
  C      -2.008982     -5.248214      5.607908
  C      -0.661717     -5.600255      5.892888
  C       0.015613     -5.125752      6.999313
  C      -0.670733     -4.276239      7.870272
  F      -0.005827     -3.769978      8.941894
  C      -1.978571     -3.912046      7.664805
  C      -2.710023     -4.387243      6.550270
  C      -4.100944     -4.003983      6.404333
  O      -4.772315     -4.163737      5.281756
  C      -4.952765     -3.545763      7.486748
  F      -6.198199     -3.215075      7.004326
  S      -4.746607     -3.430976      9.114525
  H      -3.791267     -2.974712     -0.757307
  H      -3.734204     -0.598272     -1.411039
  H      -2.568842      0.492068      2.569459
  H      -8.055881     -7.170627      3.597878
  H     -10.161878     -6.485300      4.676858
  H      -8.913253     -2.382458      4.603681
  H      -0.121622     -6.227593      5.186206
  H       1.062023     -5.374449      7.178100
  H      -2.448844     -3.226001      8.364111
  N      -4.969230     -6.750786      5.045825
  H      -4.293401     -7.479300      5.297231
  H      -5.810544     -7.282249      4.792104
  H      -5.201097     -6.261969      5.914159
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.825804926914
  N      -3.255458     -3.973495      1.624642
  C      -2.866960     -4.849873      0.522890
  C      -2.531398     -6.198022      1.092930
  N      -3.578325     -6.564330      2.078429
  C      -4.796886     -6.975370      1.339823
  C      -6.033782     -6.859547      2.197461
  N      -6.022480     -5.593729      2.898455
  Mo     -4.084068     -4.692149      3.432766
  N      -2.612937     -5.736071      4.467510
  C      -2.083416     -6.995992      3.950728
  C      -3.044017     -7.622597      2.957971
  H      -1.887965     -7.704467      4.772777
  H      -1.109805     -6.829159      3.453064
  H      -3.885846     -8.125986      3.442240
  H      -2.516369     -8.378257      2.349410
  H      -6.913812     -6.913739      1.533317
  H      -6.106821     -7.738157      2.872465
  H      -4.905632     -6.294514      0.487191
  H      -4.663579     -7.999470      0.951319
  H      -1.986169     -4.430166      0.012587
  H      -3.664935     -4.938914     -0.238123
  H      -1.564245     -6.149878      1.606745
  H      -2.478867     -6.977096      0.313380
  C      -3.202676     -2.628706      1.293197
  C      -3.498464     -2.217502     -0.032085
  C      -3.479471     -0.887166     -0.412557
  C      -3.138043      0.072229      0.543915
  F      -3.150350      1.382228      0.184491
  C      -2.810146     -0.267380      1.834419
  C      -2.818996     -1.621738      2.236700
  C      -2.422556     -2.024293      3.561197
  O      -2.808002     -3.161359      4.044774
  C      -1.529979     -1.253606      4.412470
  F      -1.405710     -1.836564      5.643613
  S      -0.618756      0.080189      4.117191
  C      -7.207167     -5.173442      3.433173
  C      -8.222370     -6.121785      3.753047
  C      -9.402456     -5.758327      4.377908
  C      -9.608016     -4.414198      4.697085
  F     -10.751557     -4.066719      5.345722
  C      -8.687624     -3.442611      4.379661
  C      -7.488562     -3.787666      3.721103
  C      -6.553643     -2.796104      3.244459
  O      -5.345706     -3.131418      2.964787
  C      -6.911876     -1.417031      2.908627
  F      -5.803807     -0.708854      2.550135
  S      -8.365224     -0.670410      2.832399
  C      -2.020578     -5.250413      5.607834
  C      -0.681868     -5.628257      5.904959
  C      -0.006253     -5.172214      7.019180
  C      -0.684939     -4.313405      7.887988
  F      -0.020152     -3.824551      8.967038
  C      -1.983494     -3.925809      7.672277
  C      -2.713298     -4.385027      6.548839
  C      -4.092512     -3.981623      6.388539
  O      -4.753055     -4.135570      5.261736
  C      -4.947316     -3.499320      7.460552
  F      -6.178426     -3.143452      6.961321
  S      -4.760604     -3.380993      9.090169
  H      -3.804663     -2.959202     -0.767143
  H      -3.750772     -0.582822     -1.423875
  H      -2.563998      0.513795      2.548524
  H      -8.050337     -7.177345      3.548233
  H     -10.151325     -6.503670      4.649236
  H      -8.887108     -2.406020      4.638538
  H      -0.146682     -6.261638      5.200587
  H       1.033648     -5.440936      7.206079
  H      -2.449169     -3.235850      8.370832
  N      -5.017393     -6.799528      5.135924
  H      -4.349049     -7.524873      5.415262
  H      -5.867895     -7.325017      4.905060
  H      -5.237118     -6.267638      5.981431
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.832827692861
  N      -3.253061     -3.951688      1.610511
  C      -2.872559     -4.833459      0.510405
  C      -2.526073     -6.179085      1.081187
  N      -3.570868     -6.556256      2.064736
  C      -4.783886     -6.981320      1.328509
  C      -6.010090     -6.868555      2.198382
  N      -5.998437     -5.595101      2.881927
  Mo     -4.078155     -4.692517      3.419868
  N      -2.627001     -5.725749      4.452198
  C      -2.090041     -6.986602      3.944039
  C      -3.042323     -7.610947      2.949963
  H      -1.904115     -7.693935      4.768886
  H      -1.109016     -6.823191      3.460136
  H      -3.888686     -8.108665      3.433221
  H      -2.512882     -8.369881      2.346240
  H      -6.896274     -6.943737      1.543673
  H      -6.070072     -7.734818      2.889212
  H      -4.898704     -6.310147      0.469096
  H      -4.646301     -8.007366      0.946345
  H      -1.995856     -4.414666     -0.008269
  H      -3.673358     -4.928283     -0.247248
  H      -1.559414     -6.125193      1.595858
  H      -2.466647     -6.957430      0.301303
  C      -3.203796     -2.610204      1.275060
  C      -3.506008     -2.198806     -0.049013
  C      -3.486404     -0.868593     -0.429258
  C      -3.138955      0.092496      0.523722
  F      -3.152665      1.401637      0.161729
  C      -2.802952     -0.246563      1.812585
  C      -2.811554     -1.600631      2.213048
  C      -2.406401     -2.009483      3.533691
  O      -2.793658     -3.138483      4.016950
  C      -1.500713     -1.240667      4.380266
  F      -1.375443     -1.821271      5.611457
  S      -0.587316      0.085727      4.071143
  C      -7.183652     -5.180105      3.427834
  C      -8.196984     -6.130082      3.743429
  C      -9.370753     -5.773184      4.385501
  C      -9.569480     -4.434637      4.727450
  F     -10.703180     -4.093209      5.395300
  C      -8.650712     -3.460519      4.410109
  C      -7.462099     -3.798857      3.731391
  C      -6.539837     -2.796176      3.247074
  O      -5.334521     -3.110699      2.943476
  C      -6.918608     -1.415363      2.929714
  F      -5.821435     -0.691493      2.569838
  S      -8.380254     -0.683558      2.875138
  C      -2.042159     -5.251870      5.607208
  C      -0.712645     -5.651421      5.917644
  C      -0.042775     -5.213845      7.042539
  C      -0.717543     -4.350906      7.910431
  F      -0.057332     -3.880534      8.999697
  C      -2.007865     -3.943835      7.682864
  C      -2.730052     -4.386568      6.547726
  C      -4.099394     -3.967886      6.368554
  O      -4.736418     -4.116353      5.229744
  C      -4.963689     -3.467252      7.423889
  F      -6.178639     -3.089944      6.901672
  S      -4.802614     -3.348787      9.056420
  H      -3.817045     -2.940868     -0.781757
  H      -3.762934     -0.563966     -1.439081
  H      -2.549183      0.533634      2.525326
  H      -8.029222     -7.182210      3.520226
  H     -10.118730     -6.520687      4.652999
  H      -8.846204     -2.426687      4.682242
  H      -0.177140     -6.287001      5.216171
  H       0.990711     -5.499732      7.238742
  H      -2.473918     -3.253818      8.381244
  N      -5.064313     -6.850624      5.220777
  H      -4.403255     -7.571674      5.526326
  H      -5.923336     -7.369494      5.011180
  H      -5.272393     -6.280942      6.043933
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.839174661484
  N      -3.248485     -3.931366      1.592947
  C      -2.874921     -4.817498      0.494142
  C      -2.517927     -6.160656      1.066312
  N      -3.562014     -6.546203      2.046398
  C      -4.770948     -6.983616      1.313074
  C      -5.983490     -6.873653      2.200306
  N      -5.964431     -5.592202      2.869681
  Mo     -4.071469     -4.689886      3.401674
  N      -2.647150     -5.715066      4.434620
  C      -2.100440     -6.977945      3.936241
  C      -3.043419     -7.600192      2.937304
  H      -1.928051     -7.682501      4.765687
  H      -1.111759     -6.816887      3.468340
  H      -3.895300     -8.088202      3.421757
  H      -2.514633     -8.363913      2.338949
  H      -6.879934     -6.965696      1.561880
  H      -6.025969     -7.726747      2.906761
  H      -4.894692     -6.321020      0.448386
  H      -4.630037     -8.011427      0.936904
  H      -2.002154     -4.400028     -0.032713
  H      -3.678831     -4.917726     -0.259637
  H      -1.552328     -6.101556      1.582846
  H      -2.450956     -6.937410      0.285262
  C      -3.202477     -2.591925      1.254609
  C      -3.511706     -2.180898     -0.067695
  C      -3.493791     -0.850475     -0.447220
  C      -3.142233      0.112082      0.502515
  F      -3.160294      1.420499      0.139236
  C      -2.796910     -0.226391      1.789881
  C      -2.801841     -1.580002      2.188374
  C      -2.385918     -1.996129      3.505888
  O      -2.775997     -3.119250      3.987556
  C      -1.465276     -1.234989      4.349431
  F      -1.338481     -1.822782      5.576158
  S      -0.539070      0.078283      4.030742
  C      -7.148862     -5.182401      3.432827
  C      -8.155703     -6.134789      3.752677
  C      -9.320395     -5.784954      4.417235
  C      -9.513243     -4.451543      4.777386
  F     -10.633321     -4.115869      5.469216
  C      -8.600364     -3.473660      4.450770
  C      -7.425664     -3.805476      3.747237
  C      -6.520886     -2.791303      3.247278
  O      -5.318909     -3.085461      2.917453
  C      -6.921559     -1.411623      2.944453
  F      -5.837035     -0.673744      2.574197
  S      -8.392059     -0.696612      2.907142
  C      -2.071950     -5.252912      5.606192
  C      -0.750785     -5.666963      5.929575
  C      -0.089763     -5.244343      7.066002
  C      -0.765164     -4.381750      7.932949
  F      -0.113510     -3.927054      9.033253
  C      -2.049574     -3.961851      7.693095
  C      -2.759503     -4.391281      6.545867
  C      -4.121821     -3.963977      6.345112
  O      -4.724604     -4.107845      5.187922
  C      -5.001952     -3.451403      7.377503
  F      -6.199830     -3.057989      6.827245
  S      -4.872772     -3.334685      9.013528
  H      -3.827126     -2.923136     -0.798503
  H      -3.776528     -0.545570     -1.455260
  H      -2.537631      0.553265      2.501006
  H      -7.992618     -7.184096      3.515123
  H     -10.063986     -6.535588      4.687745
  H      -8.792616     -2.442348      4.733673
  H      -0.209624     -6.301234      5.231853
  H       0.938391     -5.542158      7.271692
  H      -2.521131     -3.274886      8.390953
  N      -5.110747     -6.904860      5.297869
  H      -4.457048     -7.621545      5.627838
  H      -5.977735     -7.416759      5.107587
  H      -5.308325     -6.302810      6.100233
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.844674868141
  N      -3.242734     -3.914581      1.571631
  C      -2.875171     -4.804287      0.473810
  C      -2.507814     -6.144614      1.048582
  N      -3.551853     -6.535135      2.025076
  C      -4.759386     -6.981911      1.296132
  C      -5.955898     -6.874011      2.204011
  N      -5.923534     -5.584827      2.863204
  Mo     -4.064052     -4.684118      3.379837
  N      -2.668695     -5.705866      4.416804
  C      -2.111229     -6.970466      3.927009
  C      -3.045663     -7.590402      2.921769
  H      -1.954658     -7.671274      4.761883
  H      -1.115723     -6.810382      3.474889
  H      -3.903488     -8.064629      3.410750
  H      -2.520587     -8.360509      2.328833
  H      -6.865814     -6.977429      1.587512
  H      -5.977063     -7.714019      2.924747
  H      -4.894387     -6.325811      0.428293
  H      -4.616700     -8.011255      0.925117
  H      -2.006808     -4.388228     -0.061756
  H      -3.683000     -4.910395     -0.274939
  H      -1.543566     -6.080171      1.567349
  H      -2.433254     -6.919687      0.266286
  C      -3.199665     -2.575676      1.231325
  C      -3.515876     -2.164311     -0.088623
  C      -3.499096     -0.833055     -0.466704
  C      -3.141473      0.129510      0.480269
  F      -3.161320      1.437664      0.117182
  C      -2.786709     -0.209771      1.765753
  C      -2.790675     -1.562765      2.161896
  C      -2.363114     -1.983490      3.475839
  O      -2.755370     -3.103007      3.958155
  C      -1.429905     -1.225385      4.311142
  F      -1.302662     -1.809171      5.539337
  S      -0.505274      0.084599      3.978207
  C      -7.106312     -5.179940      3.447226
  C      -8.103124     -6.135322      3.778588
  C      -9.257525     -5.791898      4.466759
  C      -9.446801     -4.461983      4.837235
  F     -10.552079     -4.130730      5.553001
  C      -8.543671     -3.479602      4.493533
  C      -7.383713     -3.806414      3.765576
  C      -6.499705     -2.781680      3.244544
  O      -5.301578     -3.057863      2.889097
  C      -6.924151     -1.406276      2.952176
  F      -5.854107     -0.651401      2.572796
  S      -8.404871     -0.711941      2.933820
  C      -2.105051     -5.256190      5.605602
  C      -0.790731     -5.677571      5.940787
  C      -0.142021     -5.268266      7.090338
  C      -0.824050     -4.412797      7.957798
  F      -0.185625     -3.972815      9.071243
  C      -2.105059     -3.986817      7.705834
  C      -2.797977     -4.403332      6.544827
  C      -4.155352     -3.972308      6.321576
  O      -4.717316     -4.109519      5.141491
  C      -5.053834     -3.455221      7.328743
  F      -6.235353     -3.047748      6.751625
  S      -4.957267     -3.345239      8.968245
  H      -3.836225     -2.905725     -0.818192
  H      -3.787869     -0.526982     -1.472707
  H      -2.519505      0.568778      2.475516
  H      -7.944325     -7.183019      3.532684
  H      -9.993988     -6.546259      4.745890
  H      -8.734572     -2.449707      4.782088
  H      -0.239015     -6.306038      5.246411
  H       0.882167     -5.572729      7.305486
  H      -2.587607     -3.307843      8.404292
  N      -5.153481     -6.961112      5.368686
  H      -4.506692     -7.673202      5.720782
  H      -6.027409     -7.467300      5.198119
  H      -5.341278     -6.331712      6.152403
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.849099623489
  N      -3.235366     -3.900541      1.549333
  C      -2.873145     -4.792414      0.451661
  C      -2.495990     -6.129623      1.029909
  N      -3.540320     -6.522548      2.003430
  C      -4.749794     -6.975460      1.281155
  C      -5.929688     -6.870151      2.210440
  N      -5.882205     -5.574315      2.863007
  Mo     -4.056551     -4.675162      3.357744
  N      -2.687727     -5.699699      4.403243
  C      -2.119430     -6.963518      3.917311
  C      -3.046774     -7.579948      2.905332
  H      -1.978106     -7.661640      4.756382
  H      -1.118742     -6.801809      3.478720
  H      -3.910423     -8.037616      3.400499
  H      -2.527832     -8.357196      2.317114
  H      -6.854195     -6.980447      1.618618
  H      -5.926872     -7.697753      2.943817
  H      -4.897901     -6.322974      0.412805
  H      -4.606188     -8.005796      0.913646
  H      -2.010098     -4.377225     -0.093331
  H      -3.685976     -4.904859     -0.290691
  H      -1.533568     -6.059012      1.551504
  H      -2.413599     -6.903437      0.246861
  C      -3.195727     -2.560977      1.209186
  C      -3.520377     -2.149316     -0.107893
  C      -3.508873     -0.816951     -0.483896
  C      -3.148141      0.145105      0.461785
  F      -3.174530      1.453773      0.101194
  C      -2.782499     -0.195086      1.744661
  C      -2.779925     -1.548170      2.138498
  C      -2.338853     -1.971910      3.449081
  O      -2.732195     -3.089463      3.933168
  C      -1.392449     -1.221762      4.277113
  F      -1.258977     -1.812240      5.501459
  S      -0.454301      0.076066      3.933805
  C      -7.063447     -5.173575      3.466811
  C      -8.048366     -6.132439      3.813707
  C      -9.193763     -5.794061      4.521294
  C      -9.383243     -4.465381      4.892732
  F     -10.475693     -4.137057      5.628013
  C      -8.492709     -3.478284      4.527767
  C      -7.344813     -3.801434      3.780379
  C      -6.480717     -2.768108      3.236867
  O      -5.286284     -3.030582      2.861188
  C      -6.925913     -1.398951      2.946435
  F      -5.868874     -0.631380      2.555396
  S      -8.417063     -0.727798      2.928122
  C      -2.136259     -5.262333      5.607211
  C      -0.825494     -5.683486      5.950236
  C      -0.189145     -5.283931      7.111246
  C      -0.881588     -4.439743      7.980236
  F      -0.257214     -4.010816      9.105765
  C      -2.161998     -4.014556      7.719290
  C      -2.838483     -4.420791      6.545977
  C      -4.192402     -3.989454      6.302444
  O      -4.713784     -4.115944      5.098545
  C      -5.108646     -3.472548      7.285393
  F      -6.274937     -3.051630      6.684921
  S      -5.045538     -3.373935      8.928285
  H      -3.844308     -2.890219     -0.836542
  H      -3.805109     -0.509771     -1.487438
  H      -2.510965      0.583059      2.453120
  H      -7.891758     -7.179834      3.566331
  H      -9.921582     -6.552309      4.812075
  H      -8.685136     -2.448917      4.816570
  H      -0.261532     -6.302832      5.257550
  H       0.833184     -5.589354      7.333564
  H      -2.657515     -3.346589      8.419476
  N      -5.193320     -7.017676      5.436394
  H      -4.552371     -7.724613      5.809398
  H      -6.073478     -7.519477      5.286609
  H      -5.371685     -6.363765      6.202483
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.852598606073
  N      -3.228738     -3.889575      1.525433
  C      -2.872844     -4.783246      0.427450
  C      -2.485390     -6.116436      1.010582
  N      -3.528446     -6.509751      1.983704
  C      -4.742945     -6.966526      1.270844
  C      -5.907174     -6.865770      2.220077
  N      -5.846228     -5.565044      2.869595
  Mo     -4.049707     -4.664233      3.337304
  N      -2.701269     -5.696597      4.395575
  C      -2.121776     -6.955586      3.906605
  C      -3.044374     -7.568740      2.889952
  H      -1.990436     -7.653286      4.747137
  H      -1.118661     -6.788032      3.476786
  H      -3.911978     -8.009977      3.393387
  H      -2.532847     -8.352958      2.305241
  H      -6.845142     -6.980222      1.652196
  H      -5.879740     -7.682481      2.963687
  H      -4.905461     -6.314650      0.404622
  H      -4.598388     -7.996988      0.904400
  H      -2.016863     -4.368508     -0.129022
  H      -3.692448     -4.903717     -0.306307
  H      -1.524764     -6.037562      1.534458
  H      -2.395566     -6.890558      0.228420
  C      -3.192482     -2.548898      1.186897
  C      -3.525935     -2.134044     -0.126253
  C      -3.518080     -0.799820     -0.498294
  C      -3.150814      0.159361      0.447376
  F      -3.179812      1.469381      0.091514
  C      -2.774198     -0.184709      1.726300
  C      -2.769301     -1.538662      2.116230
  C      -2.313833     -1.963859      3.422072
  O      -2.705664     -3.078470      3.910490
  C      -1.353760     -1.217323      4.238089
  F      -1.222678     -1.794908      5.468388
  S      -0.419943      0.079808      3.881980
  C      -7.026917     -5.166889      3.488335
  C      -7.999367     -6.128975      3.853370
  C      -9.139627     -5.792788      4.571683
  C      -9.334793     -4.462422      4.931856
  F     -10.419955     -4.134101      5.677053
  C      -8.457593     -3.471782      4.543997
  C      -7.315768     -3.794254      3.787657
  C      -6.468283     -2.755147      3.224119
  O      -5.276172     -3.007363      2.835885
  C      -6.932901     -1.393864      2.929324
  F      -5.886491     -0.609938      2.541422
  S      -8.435079     -0.748589      2.905743
  C      -2.161331     -5.271857      5.611376
  C      -0.851062     -5.688611      5.958632
  C      -0.226924     -5.299191      7.130262
  C      -0.932675     -4.471019      8.003627
  F      -0.322211     -4.053536      9.141438
  C      -2.213864     -4.050538      7.737187
  C      -2.875267     -4.444528      6.551249
  C      -4.224338     -4.011491      6.290860
  O      -4.710714     -4.121065      5.064750
  C      -5.152430     -3.495552      7.254983
  F      -6.304716     -3.055723      6.638622
  S      -5.115833     -3.409049      8.900853
  H      -3.854300     -2.873020     -0.854951
  H      -3.821340     -0.489614     -1.498838
  H      -2.494945      0.591513      2.434261
  H      -7.841110     -7.177479      3.612843
  H      -9.858670     -6.554129      4.875670
  H      -8.655240     -2.441250      4.824909
  H      -0.275256     -6.295742      5.264773
  H       0.794952     -5.602346      7.357598
  H      -2.722976     -3.397418      8.441945
  N      -5.227816     -7.073364      5.502963
  H      -4.591028     -7.773930      5.895158
  H      -6.113869     -7.571039      5.375714
  H      -5.395692     -6.395911      6.251280
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.855459867387
  N      -3.222374     -3.879318      1.504443
  C      -2.873946     -4.774070      0.405619
  C      -2.476842     -6.103026      0.994211
  N      -3.517235     -6.495383      1.969416
  C      -4.738284     -6.954300      1.266966
  C      -5.889734     -6.860681      2.232109
  N      -5.819305     -5.557505      2.882051
  Mo     -4.043914     -4.651139      3.321653
  N      -2.708993     -5.695214      4.396066
  C      -2.117766     -6.944972      3.897387
  C      -3.038612     -7.555181      2.879211
  H      -1.988639     -7.645514      4.735670
  H      -1.115316     -6.767093      3.470526
  H      -3.907742     -7.982261      3.392576
  H      -2.534927     -8.345590      2.296669
  H      -6.838049     -6.977025      1.683613
  H      -5.841308     -7.669313      2.982556
  H      -4.914726     -6.300034      0.405291
  H      -4.592259     -7.983751      0.898433
  H      -2.026197     -4.359509     -0.163435
  H      -3.701557     -4.902762     -0.317870
  H      -1.517963     -6.014444      1.519829
  H      -2.380366     -6.879064      0.214640
  C      -3.190403     -2.537709      1.169426
  C      -3.534058     -2.118450     -0.139044
  C      -3.533592     -0.782138     -0.505291
  C      -3.163001      0.173744      0.442168
  F      -3.199708      1.485649      0.093600
  C      -2.773947     -0.175064      1.716057
  C      -2.761042     -1.530944      2.099998
  C      -2.289459     -1.958271      3.400314
  O      -2.676301     -3.069674      3.893362
  C      -1.312320     -1.217735      4.204685
  F      -1.163165     -1.802486      5.428179
  S      -0.356655      0.056124      3.827957
  C      -7.001492     -5.159914      3.507280
  C      -7.962322     -6.125181      3.889067
  C      -9.102546     -5.789602      4.608223
  C      -9.308256     -4.455945      4.948688
  F     -10.392324     -4.126262      5.694567
  C      -8.443408     -3.462744      4.540279
  C      -7.301110     -3.785517      3.784772
  C      -6.464519     -2.743057      3.206328
  O      -5.271579     -2.988422      2.815859
  C      -6.943125     -1.390433      2.899434
  F      -5.903082     -0.597114      2.511652
  S      -8.455997     -0.771967      2.841975
  C      -2.178357     -5.281956      5.618718
  C      -0.865911     -5.692420      5.966444
  C      -0.251054     -5.312218      7.145721
  C      -0.969256     -4.500676      8.025075
  F      -0.368992     -4.093301      9.172705
  C      -2.251726     -4.086323      7.757289
  C      -2.903132     -4.468112      6.560837
  C      -4.246763     -4.031548      6.288494
  O      -4.707198     -4.119589      5.044855
  C      -5.182663     -3.516928      7.239974
  F      -6.321877     -3.056770      6.612889
  S      -5.171443     -3.446965      8.888571
  H      -3.865478     -2.855691     -0.868249
  H      -3.845329     -0.468465     -1.502132
  H      -2.490950      0.599283      2.424508
  H      -7.797595     -7.175469      3.661613
  H      -9.813451     -6.553377      4.924722
  H      -8.649304     -2.430508      4.808354
  H      -0.281478     -6.286873      5.268774
  H       0.771550     -5.611239      7.375093
  H      -2.771427     -3.448260      8.468230
  N      -5.256278     -7.127770      5.567490
  H      -4.621469     -7.820511      5.976899
  H      -6.147508     -7.621584      5.463427
  H      -5.412731     -6.427061      6.297063
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.857985278766
  N      -3.216438     -3.872981      1.484156
  C      -2.877467     -4.768757      0.384317
  C      -2.472437     -6.093673      0.978483
  N      -3.508575     -6.482912      1.958471
  C      -4.736874     -6.942744      1.266867
  C      -5.878637     -6.857503      2.243928
  N      -5.802683     -5.553588      2.896402
  Mo     -4.038893     -4.638335      3.308168
  N      -2.710633     -5.696655      4.400598
  C      -2.107619     -6.933727      3.886618
  C      -3.030361     -7.542332      2.870549
  H      -1.971760     -7.640337      4.718800
  H      -1.109092     -6.741643      3.456522
  H      -3.898091     -7.959061      3.394945
  H      -2.534425     -8.337667      2.288577
  H      -6.834113     -6.973884      1.709399
  H      -5.814917     -7.661526      2.997863
  H      -4.925974     -6.283939      0.411381
  H      -4.589538     -7.970268      0.893515
  H      -2.038320     -4.355033     -0.197782
  H      -3.713982     -4.904457     -0.327706
  H      -1.514718     -5.994964      1.504480
  H      -2.371415     -6.873455      0.203326
  C      -3.187252     -2.530479      1.153637
  C      -3.541392     -2.104799     -0.149498
  C      -3.545614     -0.766293     -0.508793
  C      -3.168241      0.184789      0.440794
  F      -3.208549      1.498696      0.100195
  C      -2.766949     -0.170769      1.708942
  C      -2.750484     -1.528830      2.085485
  C      -2.264322     -1.958783      3.379712
  O      -2.643950     -3.066720      3.878552
  C      -1.271782     -1.218880      4.170903
  F      -1.134415     -1.777888      5.406220
  S      -0.324236      0.054865      3.779707
  C      -6.987049     -5.154246      3.522183
  C      -7.937324     -6.121386      3.922113
  C      -9.080139     -5.783750      4.636146
  C      -9.298034     -4.445610      4.950371
  F     -10.384998     -4.112038      5.690348
  C      -8.443305     -3.452038      4.522426
  C      -7.296888     -3.777546      3.774221
  C      -6.466668     -2.734624      3.184416
  O      -5.270667     -2.976470      2.798902
  C      -6.955449     -1.390665      2.864230
  F      -5.917542     -0.581992      2.500104
  S      -8.476565     -0.792903      2.783040
  C      -2.187425     -5.292352      5.625865
  C      -0.871908     -5.696645      5.973981
  C      -0.265204     -5.325102      7.159408
  C      -0.995027     -4.529860      8.045147
  F      -0.403145     -4.132797      9.201555
  C      -2.278095     -4.120955      7.776887
  C      -2.921557     -4.489584      6.570485
  C      -4.259411     -4.047764      6.290076
  O      -4.703124     -4.111443      5.035559
  C      -5.200792     -3.535933      7.235429
  F      -6.326277     -3.051314      6.602287
  S      -5.209868     -3.483944      8.885756
  H      -3.877246     -2.839422     -0.879473
  H      -3.865153     -0.447874     -1.501595
  H      -2.477007      0.600344      2.418246
  H      -7.763354     -7.173829      3.712610
  H      -9.784117     -6.548205      4.965938
  H      -8.658378     -2.417141      4.772739
  H      -0.281498     -6.279328      5.271537
  H       0.758374     -5.619533      7.390171
  H      -2.806333     -3.497305      8.494437
  N      -5.277398     -7.181925      5.626882
  H      -4.642310     -7.865047      6.051652
  H      -6.172925     -7.672222      5.546845
  H      -5.421333     -6.457607      6.335869
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.860262601599
  N      -3.211415     -3.866277      1.466983
  C      -2.882244     -4.762357      0.365827
  C      -2.471174     -6.083930      0.964809
  N      -3.502091     -6.469191      1.951240
  C      -4.736317     -6.929936      1.269081
  C      -5.871478     -6.853997      2.254332
  N      -5.794344     -5.550534      2.910405
  Mo     -4.035436     -4.623198      3.296796
  N      -2.709428     -5.695862      4.408049
  C      -2.093098     -6.917083      3.875820
  C      -3.019391     -7.526790      2.864120
  H      -1.942137     -7.632220      4.698371
  H      -1.101099     -6.706782      3.438574
  H      -3.883567     -7.938861      3.398405
  H      -2.528959     -8.324899      2.281628
  H      -6.831121     -6.969984      1.728144
  H      -5.798162     -7.656923      3.008599
  H      -4.936200     -6.265558      0.420413
  H      -4.587425     -7.954698      0.888810
  H      -2.051082     -4.349536     -0.228001
  H      -3.727338     -4.903027     -0.335084
  H      -1.514013     -5.975259      1.489854
  H      -2.367407     -6.868620      0.195263
  C      -3.185317     -2.523005      1.141575
  C      -3.551182     -2.090538     -0.155826
  C      -3.562059     -0.749929     -0.507051
  C      -3.179746      0.196422      0.445325
  F      -3.226928      1.512241      0.113847
  C      -2.765347     -0.166157      1.707331
  C      -2.741916     -1.526609      2.074642
  C      -2.241195     -1.961021      3.362190
  O      -2.611403     -3.067021      3.866061
  C      -1.233380     -1.221050      4.140313
  F      -1.071953     -1.787915      5.367480
  S      -0.262209      0.022732      3.718538
  C      -6.980127     -5.148242      3.533732
  C      -7.919067     -6.116648      3.954588
  C      -9.063850     -5.776279      4.663711
  C      -9.293253     -4.433854      4.950983
  F     -10.382646     -4.095934      5.685477
  C      -8.447933     -3.440931      4.503453
  C      -7.298438     -3.769502      3.761157
  C      -6.471836     -2.728104      3.161682
  O      -5.271602     -2.969108      2.785291
  C      -6.965335     -1.392440      2.825859
  F      -5.928622     -0.579670      2.464132
  S      -8.492471     -0.815281      2.697504
  C      -2.193634     -5.297981      5.633762
  C      -0.875822     -5.697356      5.985451
  C      -0.278908     -5.335069      7.177631
  C      -1.020467     -4.555621      8.068914
  F      -0.437703     -4.170175      9.234495
  C      -2.302957     -4.150628      7.797825
  C      -2.936884     -4.505111      6.580801
  C      -4.268947     -4.057322      6.292546
  O      -4.701111     -4.095507      5.033762
  C      -5.218631     -3.553075      7.235287
  F      -6.332960     -3.052044      6.597014
  S      -5.250411     -3.529974      8.886108
  H      -3.890740     -2.822749     -0.886655
  H      -3.890291     -0.426628     -1.495348
  H      -2.471010      0.601747      2.418279
  H      -7.733433     -7.170837      3.765001
  H      -9.760511     -6.540382      5.009160
  H      -8.671147     -2.403612      4.736197
  H      -0.280214     -6.269208      5.278642
  H       0.745118     -5.625273      7.411512
  H      -2.839419     -3.540378      8.520883
  N      -5.291105     -7.235622      5.677639
  H      -4.653080     -7.907165      6.115623
  H      -6.189578     -7.723376      5.621342
  H      -5.422699     -6.487874      6.364225
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.862277248763
  N      -3.207252     -3.862389      1.452781
  C      -2.889862     -4.758787      0.349709
  C      -2.474425     -6.077830      0.951726
  N      -3.498995     -6.458534      1.946656
  C      -4.737382     -6.920937      1.273393
  C      -5.865931     -6.852729      2.266435
  N      -5.788784     -5.549856      2.924577
  Mo     -4.032280     -4.609403      3.286590
  N      -2.708558     -5.694482      4.414050
  C      -2.077434     -6.898439      3.863773
  C      -3.008230     -7.512940      2.858899
  H      -1.903936     -7.622290      4.674518
  H      -1.094199     -6.667102      3.416768
  H      -3.867670     -7.925282      3.401159
  H      -2.520881     -8.312166      2.275461
  H      -6.828587     -6.968804      1.745912
  H      -5.786969     -7.656683      3.019090
  H      -4.946878     -6.251911      0.430730
  H      -4.587921     -7.942849      0.885761
  H      -2.065698     -4.347652     -0.254776
  H      -3.743409     -4.901574     -0.340557
  H      -1.516254     -5.960797      1.473108
  H      -2.371026     -6.867971      0.188076
  C      -3.183165     -2.518387      1.131641
  C      -3.561779     -2.079656     -0.159796
  C      -3.578331     -0.737152     -0.503073
  C      -3.190220      0.204795      0.451266
  F      -3.244029      1.522049      0.128213
  C      -2.762321     -0.164399      1.707284
  C      -2.732180     -1.526900      2.065067
  C      -2.217404     -1.968326      3.345677
  O      -2.578117     -3.074047      3.852415
  C      -1.194540     -1.229836      4.111959
  F      -1.043936     -1.776680      5.348400
  S      -0.220248      0.003556      3.672077
  C      -6.975536     -5.142472      3.542657
  C      -7.904934     -6.110247      3.983417
  C      -9.053407     -5.765378      4.684185
  C      -9.294026     -4.418912      4.942316
  F     -10.388230     -4.074597      5.666435
  C      -8.454781     -3.428452      4.477563
  C      -7.300492     -3.762472      3.745519
  C      -6.473810     -2.724810      3.139649
  O      -5.268434     -2.966348      2.775020
  C      -6.968214     -1.396352      2.789965
  F      -5.930467     -0.573712      2.450374
  S      -8.498254     -0.829249      2.636384
  C      -2.197803     -5.300910      5.638977
  C      -0.879307     -5.698199      5.995724
  C      -0.291423     -5.344706      7.194175
  C      -1.041567     -4.577563      8.089886
  F      -0.466453     -4.203495      9.263141
  C      -2.322725     -4.173433      7.814507
  C      -2.946908     -4.515500      6.588410
  C      -4.274075     -4.061681      6.292008
  O      -4.696501     -4.075290      5.034008
  C      -5.233940     -3.568955      7.235291
  F      -6.334088     -3.045621      6.593459
  S      -5.283045     -3.576555      8.884937
  H      -3.905794     -2.809497     -0.891068
  H      -3.915466     -0.409011     -1.486735
  H      -2.463587      0.600335      2.419577
  H      -7.706713     -7.165800      3.815091
  H      -9.744539     -6.527421      5.044726
  H      -8.686002     -2.388361      4.689780
  H      -0.279781     -6.261513      5.285353
  H       0.732575     -5.632158      7.431584
  H      -2.865659     -3.572900      8.540839
  N      -5.297634     -7.291161      5.723188
  H      -4.654422     -7.949332      6.172723
  H      -6.198179     -7.776644      5.691266
  H      -5.416831     -6.519827      6.385227
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.864033095543
  N      -3.205637     -3.857901      1.441575
  C      -2.901304     -4.754282      0.335498
  C      -2.481270     -6.071589      0.937922
  N      -3.498296     -6.448673      1.942849
  C      -4.739713     -6.914748      1.278896
  C      -5.860402     -6.852455      2.281090
  N      -5.782900     -5.549328      2.938437
  Mo     -4.030332     -4.595590      3.276890
  N      -2.711765     -5.690018      4.417537
  C      -2.063682     -6.876225      3.851311
  C      -2.997160     -7.498974      2.853902
  H      -1.863745     -7.607096      4.649801
  H      -1.090429     -6.622005      3.394481
  H      -3.851207     -7.915575      3.401768
  H      -2.509781     -8.297839      2.269895
  H      -6.826232     -6.970313      1.766512
  H      -5.776511     -7.657938      3.031551
  H      -4.959203     -6.243279      0.440668
  H      -4.590203     -7.934232      0.884939
  H      -2.083483     -4.344834     -0.278620
  H      -3.763077     -4.896837     -0.344654
  H      -1.520376     -5.948198      1.452757
  H      -2.380926     -6.866545      0.179220
  C      -3.182612     -2.512875      1.123826
  C      -3.573002     -2.067843     -0.161736
  C      -3.592022     -0.723296     -0.497109
  C      -3.195721      0.213849      0.458461
  F      -3.252229      1.532320      0.142871
  C      -2.755643     -0.162234      1.708826
  C      -2.723086     -1.526297      2.057400
  C      -2.196214     -1.976234      3.330807
  O      -2.548053     -3.084015      3.837129
  C      -1.162854     -1.238166      4.087384
  F      -1.010630     -1.777207      5.326532
  S      -0.177015     -0.023865      3.624281
  C      -6.970131     -5.136479      3.552105
  C      -7.890335     -6.102988      4.012915
  C      -9.041554     -5.753710      4.707058
  C      -9.292026     -4.404191      4.938329
  F     -10.389692     -4.053567      5.653747
  C      -8.458142     -3.416453      4.457168
  C      -7.300680     -3.755927      3.733071
  C      -6.472903     -2.722825      3.121263
  O      -5.261992     -2.965722      2.768225
  C      -6.965116     -1.400488      2.757939
  F      -5.926160     -0.577064      2.420059
  S      -8.495720     -0.841382      2.570804
  C      -2.205093     -5.300152      5.642914
  C      -0.887151     -5.696370      6.005990
  C      -0.308747     -5.351021      7.210975
  C      -1.065886     -4.594038      8.109882
  F      -0.498424     -4.230293      9.289865
  C      -2.345614     -4.189405      7.828517
  C      -2.958797     -4.521661      6.594631
  C      -4.281926     -4.062486      6.288149
  O      -4.691847     -4.052523      5.032013
  C      -5.254044     -3.585499      7.233007
  F      -6.343064     -3.046621      6.588809
  S      -5.323141     -3.639601      8.879466
  H      -3.922472     -2.794482     -0.893674
  H      -3.936804     -0.389628     -1.476274
  H      -2.450266      0.598917      2.422332
  H      -7.679817     -7.159240      3.864957
  H      -9.727120     -6.513168      5.083282
  H      -8.696435     -2.374202      4.650312
  H      -0.282509     -6.251645      5.293577
  H       0.714962     -5.636248      7.452633
  H      -2.894528     -3.595576      8.555691
  N      -5.297627     -7.348877      5.763266
  H      -4.647078     -7.992009      6.222899
  H      -6.199095     -7.832840      5.756222
  H      -5.405600     -6.554788      6.399502
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.865524892842
  N      -3.204031     -3.854489      1.432551
  C      -2.914410     -4.750602      0.322397
  C      -2.489218     -6.067019      0.922687
  N      -3.497679     -6.441371      1.938509
  C      -4.742181     -6.912906      1.285213
  C      -5.854093     -6.854237      2.297784
  N      -5.775484     -5.549524      2.951014
  Mo     -4.027734     -4.583566      3.267264
  N      -2.717965     -5.684764      4.418791
  C      -2.052446     -6.854394      3.839727
  C      -2.985651     -7.487243      2.848769
  H      -1.826745     -7.589463      4.627516
  H      -1.089178     -6.577595      3.374551
  H      -3.834406     -7.910199      3.400023
  H      -2.495781     -8.284873      2.264984
  H      -6.823587     -6.975622      1.790524
  H      -5.764595     -7.660544      3.046678
  H      -4.972402     -6.241666      0.449519
  H      -4.592868     -7.930886      0.887286
  H      -2.102749     -4.342800     -0.300968
  H      -3.784590     -4.890992     -0.347517
  H      -1.524075     -5.940000      1.428606
  H      -2.394652     -6.865608      0.167359
  C      -3.181821     -2.508382      1.117162
  C      -3.583821     -2.058258     -0.162680
  C      -3.605962     -0.711688     -0.490556
  C      -3.203215      0.221182      0.466183
  F      -3.264062      1.540805      0.157752
  C      -2.751657     -0.160620      1.711327
  C      -2.714546     -1.526117      2.051272
  C      -2.177215     -1.984674      3.318302
  O      -2.521452     -3.096639      3.820556
  C      -1.136939     -1.249790      4.069994
  F      -0.989425     -1.781786      5.312718
  S      -0.134374     -0.056482      3.590245
  C      -6.963523     -5.130789      3.560441
  C      -7.876722     -6.094937      4.039332
  C      -9.031338     -5.740392      4.725305
  C      -9.291038     -4.388275      4.929547
  F     -10.393219     -4.030761      5.634255
  C      -8.460752     -3.403973      4.434087
  C      -7.298843     -3.749676      3.720450
  C      -6.468113     -2.722170      3.104186
  O      -5.251194     -2.967797      2.763656
  C      -6.956042     -1.404818      2.728202
  F      -5.914715     -0.576843      2.404829
  S      -8.485906     -0.843796      2.530528
  C      -2.214343     -5.298594      5.645824
  C      -0.897234     -5.693348      6.014601
  C      -0.327613     -5.354054      7.225434
  C      -1.090306     -4.605096      8.126384
  F      -0.529784     -4.248881      9.311553
  C      -2.368980     -4.199818      7.838834
  C      -2.971672     -4.525865      6.599082
  C      -4.291470     -4.062019      6.282031
  O      -4.686348     -4.028928      5.026491
  C      -5.274997     -3.602385      7.229294
  F      -6.344850     -3.029016      6.586444
  S      -5.357752     -3.700077      8.871383
  H      -3.938498     -2.781765     -0.895269
  H      -3.958525     -0.372840     -1.465234
  H      -2.442016      0.597593      2.426103
  H      -7.655307     -7.151673      3.911743
  H      -9.712625     -6.496422      5.116012
  H      -8.705964     -2.359760      4.607539
  H      -0.286175     -6.240999      5.301688
  H       0.695933     -5.636932      7.471100
  H      -2.922719     -3.609518      8.564938
  N      -5.291363     -7.408241      5.797844
  H      -4.632158     -8.035322      6.266455
  H      -6.192935     -7.891074      5.816367
  H      -5.389169     -6.592516      6.407525
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.866715867694
  N      -3.203365     -3.850567      1.423909
  C      -2.930492     -4.746642      0.309168
  C      -2.499986     -6.063102      0.905381
  N      -3.498474     -6.434942      1.932833
  C      -4.747256     -6.912722      1.292479
  C      -5.849402     -6.855262      2.316624
  N      -5.768417     -5.547792      2.963232
  Mo     -4.024907     -4.571918      3.257537
  N      -2.726764     -5.678318      4.418201
  C      -2.044641     -6.833057      3.828619
  C      -2.975491     -7.476306      2.842850
  H      -1.796284     -7.569560      4.608145
  H      -1.090992     -6.535010      3.356506
  H      -3.819147     -7.906148      3.396640
  H      -2.482017     -8.272146      2.259566
  H      -6.823330     -6.981255      1.818815
  H      -5.752583     -7.660969      3.065286
  H      -4.989032     -6.244012      0.457794
  H      -4.598580     -7.930319      0.893329
  H      -2.125224     -4.340801     -0.323775
  H      -3.809594     -4.883648     -0.349693
  H      -1.529337     -5.935514      1.400565
  H      -2.414064     -6.864054      0.151751
  C      -3.179943     -2.503360      1.110224
  C      -3.590964     -2.048110     -0.164469
  C      -3.611478     -0.699657     -0.486252
  C      -3.199219      0.228298      0.470848
  F      -3.258099      1.549092      0.167769
  C      -2.739335     -0.159351      1.711548
  C      -2.704120     -1.525960      2.045158
  C      -2.160563     -1.991847      3.307367
  O      -2.499241     -3.108650      3.803304
  C      -1.119081     -1.259188      4.058416
  F      -0.991160     -1.770367      5.312264
  S      -0.111860     -0.072767      3.572043
  C      -6.956029     -5.123559      3.571648
  C      -7.862125     -6.085010      4.069200
  C      -9.017036     -5.725431      4.752011
  C      -9.282998     -4.371393      4.934157
  F     -10.386186     -4.007720      5.634137
  C      -8.457202     -3.390457      4.423905
  C      -7.294340     -3.741489      3.714356
  C      -6.461285     -2.719865      3.091533
  O      -5.239208     -2.970132      2.761267
  C      -6.942418     -1.406519      2.702379
  F      -5.897501     -0.591164      2.355574
  S      -8.469360     -0.845631      2.475527
  C      -2.225753     -5.296344      5.647889
  C      -0.909203     -5.689057      6.020700
  C      -0.347353     -5.354875      7.236722
  C      -1.114871     -4.613191      8.139320
  F      -0.560398     -4.262339      9.328576
  C      -2.392976     -4.207833      7.846757
  C      -2.987003     -4.529509      6.602515
  C      -4.303506     -4.060448      6.274868
  O      -4.680937     -4.003863      5.017726
  C      -5.300462     -3.620009      7.220949
  F      -6.361515     -3.036812      6.575251
  S      -5.417183     -3.790903      8.853511
  H      -3.952223     -2.767627     -0.897761
  H      -3.969453     -0.355325     -1.457089
  H      -2.422344      0.595492      2.426903
  H      -7.632248     -7.142052      3.959444
  H      -9.693352     -6.477924      5.157991
  H      -8.707166     -2.344972      4.582076
  H      -0.290792     -6.228786      5.308055
  H       0.676270     -5.635236      7.485494
  H      -2.950044     -3.619373      8.571418
  N      -5.279033     -7.468158      5.827283
  H      -4.610177     -8.078449      6.303698
  H      -6.179679     -7.950412      5.872286
  H      -5.367754     -6.632284      6.410266
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.867708567780
  N      -3.203026     -3.846367      1.414806
  C      -2.948552     -4.742590      0.295452
  C      -2.511772     -6.059488      0.886328
  N      -3.498240     -6.429589      1.926139
  C      -4.752046     -6.915860      1.301710
  C      -5.843226     -6.858657      2.338419
  N      -5.760958     -5.546680      2.975627
  Mo     -4.021714     -4.561415      3.247992
  N      -2.734986     -5.671226      4.416702
  C      -2.036104     -6.811552      3.817526
  C      -2.962937     -7.465782      2.836063
  H      -1.768115     -7.547044      4.591266
  H      -1.092219     -6.492548      3.339335
  H      -3.800781     -7.902867      3.393208
  H      -2.464938     -8.258724      2.252770
  H      -6.822119     -6.991618      1.852414
  H      -5.735474     -7.660916      3.089403
  H      -5.007271     -6.252215      0.466758
  H      -4.602762     -7.934181      0.904660
  H      -2.150885     -4.338530     -0.348224
  H      -3.837363     -4.876691     -0.350767
  H      -1.534794     -5.933123      1.369393
  H      -2.436350     -6.861469      0.132787
  C      -3.178125     -2.498199      1.102490
  C      -3.596142     -2.038743     -0.167868
  C      -3.613920     -0.688845     -0.485436
  C      -3.192710      0.234765      0.471572
  F      -3.248006      1.556639      0.172344
  C      -2.727102     -0.157598      1.708802
  C      -2.694961     -1.525097      2.038376
  C      -2.148569     -1.995536      3.297894
  O      -2.482407     -3.117397      3.786621
  C      -1.110565     -1.264287      4.052657
  F      -0.986094     -1.775852      5.306810
  S      -0.080487     -0.101526      3.557609
  C      -6.949066     -5.118059      3.582071
  C      -7.849256     -6.076595      4.095602
  C      -9.007085     -5.712286      4.770874
  C      -9.281677     -4.356769      4.927625
  F     -10.389500     -3.987497      5.617565
  C      -8.459653     -3.379364      4.404503
  C      -7.291954     -3.735249      3.705389
  C      -6.456876     -2.718901      3.077465
  O      -5.229662     -2.972769      2.758445
  C      -6.934110     -1.409861      2.677332
  F      -5.887214     -0.592037      2.338865
  S      -8.460457     -0.840355      2.461987
  C      -2.236934     -5.294012      5.649575
  C      -0.920390     -5.682370      6.026271
  C      -0.368001     -5.353784      7.248573
  C      -1.143633     -4.623162      8.153094
  F      -0.598080     -4.279040      9.348340
  C      -2.421564     -4.220074      7.855089
  C      -3.004534     -4.535505      6.604612
  C      -4.317085     -4.062486      6.268047
  O      -4.676308     -3.980158      5.007241
  C      -5.322575     -3.640487      7.214114
  F      -6.356543     -3.002346      6.578127
  S      -5.450555     -3.854408      8.839996
  H      -3.963599     -2.754597     -0.901629
  H      -3.975960     -0.340032     -1.453184
  H      -2.403384      0.594466      2.424306
  H      -7.611166     -7.133794      4.005250
  H      -9.679267     -6.461321      5.189927
  H      -8.716447     -2.332762      4.544214
  H      -0.292397     -6.212191      5.314608
  H       0.655792     -5.630471      7.501048
  H      -2.984442     -3.636397      8.579179
  N      -5.259641     -7.529510      5.853979
  H      -4.580437     -8.121850      6.337900
  H      -6.157995     -8.012458      5.925753
  H      -5.341913     -6.675288      6.410737
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.868504222031
  N      -3.200604     -3.842095      1.403526
  C      -2.969314     -4.739108      0.279766
  C      -2.526762     -6.057153      0.864507
  N      -3.498323     -6.424626      1.918783
  C      -4.758618     -6.920272      1.314145
  C      -5.837347     -6.860825      2.364275
  N      -5.754282     -5.542223      2.988585
  Mo     -4.016809     -4.550863      3.238136
  N      -2.740619     -5.664369      4.414726
  C      -2.025153     -6.789734      3.805117
  C      -2.948119     -7.454856      2.827804
  H      -1.739474     -7.523261      4.574106
  H      -1.091632     -6.449826      3.320952
  H      -3.778554     -7.899886      3.389950
  H      -2.445333     -8.243365      2.242842
  H      -6.821631     -7.002438      1.892213
  H      -5.715684     -7.656041      3.120799
  H      -5.028337     -6.263904      0.477782
  H      -4.608869     -7.940642      0.922606
  H      -2.181221     -4.338062     -0.377444
  H      -3.869884     -4.870351     -0.350529
  H      -1.542179     -5.934092      1.333010
  H      -2.465242     -6.859454      0.110093
  C      -3.172603     -2.493334      1.092827
  C      -3.596066     -2.030149     -0.173955
  C      -3.610016     -0.679460     -0.489226
  C      -3.180673      0.240445      0.467441
  F      -3.231379      1.563205      0.170778
  C      -2.711681     -0.155736      1.702150
  C      -2.682844     -1.524048      2.029534
  C      -2.136441     -1.996661      3.288506
  O      -2.467066     -3.122111      3.771217
  C      -1.103352     -1.266616      4.049858
  F      -0.999864     -1.764739      5.311129
  S      -0.058495     -0.116507      3.556535
  C      -6.941357     -5.108518      3.594623
  C      -7.834521     -6.062956      4.127081
  C      -8.992283     -5.693282      4.799467
  C      -9.273190     -4.336584      4.932969
  F     -10.382068     -3.961289      5.618359
  C      -8.456247     -3.363648      4.394010
  C      -7.287298     -3.724596      3.699421
  C      -6.452036     -2.713754      3.062751
  O      -5.221708     -2.971927      2.752166
  C      -6.925730     -1.409178      2.650135
  F      -5.877076     -0.597848      2.299080
  S      -8.451081     -0.833333      2.439765
  C      -2.247151     -5.292511      5.650997
  C      -0.929439     -5.673380      6.030760
  C      -0.387627     -5.351642      7.259912
  C      -1.174540     -4.636230      8.166851
  F      -0.639297     -4.299377      9.369051
  C      -2.453102     -4.238653      7.864256
  C      -3.024873     -4.546330      6.606539
  C      -4.333045     -4.069176      6.260908
  O      -4.671644     -3.956964      4.995647
  C      -5.351204     -3.668254      7.201099
  F      -6.371255     -3.005873      6.567990
  S      -5.516066     -3.954357      8.812415
  H      -3.969883     -2.742832     -0.907583
  H      -3.975189     -0.327336     -1.454571
  H      -2.382369      0.593979      2.417453
  H      -7.589802     -7.120239      4.055940
  H      -9.659016     -6.438334      5.233960
  H      -8.717613     -2.316134      4.517879
  H      -0.290789     -6.190267      5.319093
  H       0.636872     -5.622534      7.515803
  H      -3.023060     -3.662726      8.589013
  N      -5.236434     -7.587000      5.879288
  H      -4.547523     -8.161458      6.370726
  H      -6.131978     -8.070346      5.977535
  H      -5.314190     -6.716546      6.411193
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.869194112252
  N      -3.198348     -3.836703      1.392365
  C      -2.993893     -4.735181      0.264756
  C      -2.545573     -6.054690      0.842161
  N      -3.500069     -6.420066      1.911889
  C      -4.767112     -6.925878      1.329681
  C      -5.831738     -6.863328      2.394534
  N      -5.749889     -5.536725      3.003350
  Mo     -4.012037     -4.541071      3.229704
  N      -2.743284     -5.657360      4.410863
  C      -2.011834     -6.767286      3.789772
  C      -2.931797     -7.443762      2.817689
  H      -1.708931     -7.498022      4.554481
  H      -1.089881     -6.406481      3.298736
  H      -3.752773     -7.898640      3.385883
  H      -2.423592     -8.225568      2.228747
  H      -6.821421     -7.015895      1.937935
  H      -5.693035     -7.648741      3.158537
  H      -5.052039     -6.278343      0.491236
  H      -4.616742     -7.949083      0.945921
  H      -2.217407     -4.337942     -0.408340
  H      -3.907749     -4.864256     -0.346666
  H      -1.552589     -5.936457      1.294260
  H      -2.500321     -6.856256      0.085821
  C      -3.165960     -2.487822      1.083619
  C      -3.590984     -2.020950     -0.181196
  C      -3.597725     -0.670175     -0.496308
  C      -3.159669      0.246341      0.459596
  F      -3.200977      1.569625      0.163173
  C      -2.691559     -0.153188      1.693343
  C      -2.670860     -1.521856      2.021361
  C      -2.128864     -1.993886      3.282290
  O      -2.457742     -3.121734      3.760756
  C      -1.104638     -1.261644      4.052725
  F      -1.027138     -1.742399      5.322315
  S      -0.051903     -0.116014      3.566122
  C      -6.935169     -5.098225      3.608706
  C      -7.820474     -6.048225      4.161050
  C      -8.977717     -5.673635      4.831474
  C      -9.265438     -4.316361      4.941565
  F     -10.374512     -3.935392      5.623853
  C      -8.454714     -3.348177      4.385332
  C      -7.285067     -3.713309      3.693876
  C      -6.450762     -2.707232      3.047084
  O      -5.218568     -2.968266      2.743390
  C      -6.922302     -1.407628      2.619319
  F      -5.872928     -0.613246      2.232520
  S      -8.446310     -0.832043      2.396871
  C      -2.254834     -5.291940      5.650735
  C      -0.935244     -5.662974      6.032885
  C      -0.405869     -5.351990      7.270533
  C      -1.207896     -4.658971      8.181832
  F      -0.685797     -4.334515      9.393626
  C      -2.487615     -4.269104      7.875060
  C      -3.045457     -4.563068      6.607371
  C      -4.349002     -4.081919      6.254334
  O      -4.667026     -3.935472      4.985249
  C      -5.378729     -3.705296      7.188711
  F      -6.373387     -2.992127      6.570555
  S      -5.568089     -4.048390      8.786644
  H      -3.970987     -2.730501     -0.914615
  H      -3.963119     -0.315652     -1.460621
  H      -2.355512      0.594185      2.408005
  H      -7.569035     -7.105228      4.109837
  H      -9.637848     -6.414751      5.282306
  H      -8.720468     -2.300174      4.494218
  H      -0.284905     -6.162899      5.319681
  H       0.619584     -5.615668      7.529811
  H      -3.067539     -3.706993      8.602967
  N      -5.209182     -7.640332      5.901742
  H      -4.510847     -8.197113      6.400220
  H      -6.101278     -8.124245      6.025860
  H      -5.285169     -6.756278      6.411429
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.869885707701
  N      -3.193447     -3.831326      1.380037
  C      -3.018327     -4.732983      0.250404
  C      -2.565352     -6.053830      0.820895
  N      -3.502002     -6.416486      1.906508
  C      -4.775783     -6.932684      1.348342
  C      -5.825056     -6.865415      2.428771
  N      -5.745788     -5.529580      3.019342
  Mo     -4.006004     -4.531419      3.221296
  N      -2.742530     -5.648515      4.405156
  C      -1.995714     -6.743536      3.773371
  C      -2.913477     -7.432671      2.807842
  H      -1.676150     -7.470228      4.534803
  H      -1.086087     -6.362902      3.274717
  H      -3.723321     -7.898696      3.382772
  H      -2.399263     -8.206352      2.213743
  H      -6.819977     -7.030797      1.988808
  H      -5.667078     -7.638276      3.201948
  H      -5.075630     -6.295310      0.507100
  H      -4.625248     -7.959493      0.974441
  H      -2.254753     -4.341249     -0.440376
  H      -3.946251     -4.860628     -0.339993
  H      -1.563738     -5.941470      1.255496
  H      -2.537975     -6.854475      0.062688
  C      -3.156085     -2.483193      1.072182
  C      -3.579151     -2.014143     -0.192727
  C      -3.578151     -0.664134     -0.510177
  C      -3.134160      0.250699      0.444719
  F      -3.165574      1.573922      0.146296
  C      -2.670559     -0.150241      1.679394
  C      -2.658264     -1.518704      2.010709
  C      -2.124313     -1.986796      3.276321
  O      -2.452732     -3.115581      3.753363
  C      -1.111460     -1.249900      4.057483
  F      -1.052412     -1.724157      5.330154
  S      -0.042433     -0.117292      3.576602
  C      -6.927918     -5.085876      3.624719
  C      -7.804570     -6.029849      4.199885
  C      -8.960388     -5.649183      4.869478
  C      -9.255116     -4.291703      4.954101
  F     -10.363747     -3.903823      5.633365
  C      -8.451282     -3.329784      4.377618
  C      -7.281709     -3.700273      3.688922
  C      -6.451148     -2.699471      3.027797
  O      -5.218613     -2.961009      2.728055
  C      -6.925815     -1.405803      2.585052
  F      -5.878067     -0.611115      2.194582
  S      -8.450427     -0.824101      2.384130
  C      -2.260549     -5.289318      5.649065
  C      -0.938585     -5.647899      6.033568
  C      -0.423204     -5.350038      7.280582
  C      -1.243098     -4.684201      8.196524
  F      -0.735944     -4.374659      9.419092
  C      -2.524501     -4.304266      7.885524
  C      -3.066937     -4.581628      6.606716
  C      -4.365938     -4.096444      6.245550
  O      -4.661742     -3.913671      4.973405
  C      -5.410976     -3.748494      7.169773
  F      -6.396138     -3.015732      6.559133
  S      -5.645488     -4.177442      8.741656
  H      -3.963721     -2.721684     -0.925612
  H      -3.941541     -0.309240     -1.475028
  H      -2.330072      0.595896      2.393271
  H      -7.546942     -7.086326      4.169936
  H      -9.613110     -6.385422      5.338524
  H      -8.721422     -2.281230      4.469485
  H      -0.275919     -6.127586      5.317721
  H       0.603513     -5.604639      7.543470
  H      -3.116193     -3.759875      8.617577
  N      -5.179905     -7.685786      5.922376
  H      -4.473032     -8.224764      6.428491
  H      -6.068090     -8.170219      6.071692
  H      -5.256704     -6.790093      6.411903
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.870533255638
  N      -3.186199     -3.825824      1.369938
  C      -3.044684     -4.730383      0.238290
  C      -2.587583     -6.053206      0.800037
  N      -3.504579     -6.413309      1.903517
  C      -4.785095     -6.939445      1.370223
  C      -5.817373     -6.867133      2.466995
  N      -5.741522     -5.521656      3.036367
  Mo     -3.998611     -4.522026      3.214528
  N      -2.737373     -5.639746      4.397616
  C      -1.975773     -6.719127      3.755165
  C      -2.892491     -7.421895      2.797862
  H      -1.636767     -7.441920      4.511691
  H      -1.079510     -6.319261      3.247789
  H      -3.688944     -7.902325      3.379355
  H      -2.371671     -8.185821      2.197071
  H      -6.817333     -7.047298      2.044643
  H      -5.638932     -7.626159      3.249393
  H      -5.099709     -6.311402      0.527261
  H      -4.635919     -7.969555      1.004904
  H      -2.295932     -4.345133     -0.472001
  H      -3.988076     -4.854583     -0.328147
  H      -1.576745     -5.946943      1.214354
  H      -2.579949     -6.853044      0.040547
  C      -3.145029     -2.478741      1.062710
  C      -3.566982     -2.008031     -0.202497
  C      -3.562026     -0.658736     -0.521456
  C      -3.115889      0.255542      0.433178
  F      -3.142634      1.578599      0.133825
  C      -2.655638     -0.146243      1.668644
  C      -2.646533     -1.514582      2.001792
  C      -2.119964     -1.979032      3.271529
  O      -2.448481     -3.107973      3.749204
  C      -1.117166     -1.237148      4.061926
  F      -1.080602     -1.699996      5.339505
  S      -0.036743     -0.112853      3.587509
  C      -6.919677     -5.071419      3.641298
  C      -7.787373     -6.007757      4.241535
  C      -8.941872     -5.619770      4.909413
  C      -9.244321     -4.262580      4.965704
  F     -10.352584     -3.866369      5.640463
  C      -8.447465     -3.308447      4.366760
  C      -7.278038     -3.685846      3.681951
  C      -6.450998     -2.692075      3.004913
  O      -5.218816     -2.953100      2.708277
  C      -6.930196     -1.405694      2.543451
  F      -5.885436     -0.617415      2.133169
  S      -8.455780     -0.828038      2.340765
  C      -2.263896     -5.288393      5.646644
  C      -0.940325     -5.634754      6.035280
  C      -0.441714     -5.354893      7.293363
  C      -1.281197     -4.720860      8.214432
  F      -0.791489     -4.432331      9.449532
  C      -2.563687     -4.349511      7.897471
  C      -3.087274     -4.604838      6.606044
  C      -4.381525     -4.113661      6.235593
  O      -4.654411     -3.891737      4.963681
  C      -5.441486     -3.794424      7.151204
  F      -6.406347     -3.022133      6.558362
  S      -5.707544     -4.292586      8.698072
  H      -3.954558     -2.714336     -0.934927
  H      -3.924455     -0.304173     -1.486747
  H      -2.314359      0.599274      2.382659
  H      -7.522926     -7.063088      4.233875
  H      -9.587002     -6.349761      5.398195
  H      -8.722222     -2.259502      4.439345
  H      -0.265047     -6.091008      5.315712
  H       0.585843     -5.600334      7.561372
  H      -3.169094     -3.826651      8.634047
  N      -5.149100     -7.727248      5.938128
  H      -4.434162     -8.248709      6.451348
  H      -6.032765     -8.212492      6.111521
  H      -5.227532     -6.821539      6.409354
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.871153560194
  N      -3.177599     -3.819119      1.361952
  C      -3.071533     -4.726576      0.228904
  C      -2.611434     -6.051885      0.780509
  N      -3.507704     -6.409571      1.902937
  C      -4.794407     -6.945268      1.394153
  C      -5.808199     -6.868422      2.507617
  N      -5.736812     -5.513146      3.053248
  Mo     -3.990973     -4.512229      3.209119
  N      -2.728844     -5.629802      4.387844
  C      -1.953032     -6.692804      3.735549
  C      -2.869598     -7.410330      2.788229
  H      -1.591670     -7.411478      4.485563
  H      -1.070643     -6.275153      3.218326
  H      -3.650682     -7.907735      3.376209
  H      -2.342028     -8.163420      2.179700
  H      -6.812893     -7.066075      2.104328
  H      -5.607165     -7.612405      3.298894
  H      -5.123345     -6.324546      0.551205
  H      -4.647725     -7.977909      1.034947
  H      -2.338158     -4.348792     -0.501112
  H      -4.030407     -4.844619     -0.312708
  H      -1.591346     -5.951610      1.172943
  H      -2.624166     -6.851359      0.020849
  C      -3.133484     -2.473282      1.054060
  C      -3.553305     -2.001865     -0.212446
  C      -3.544428     -0.653408     -0.533438
  C      -3.096929      0.261469      0.420220
  F      -3.119368      1.583922      0.118919
  C      -2.640354     -0.140369      1.656978
  C      -2.635275     -1.508070      1.992519
  C      -2.116809     -1.968907      3.266005
  O      -2.446386     -3.096649      3.746896
  C      -1.121849     -1.221300      4.062151
  F      -1.102579     -1.673437      5.344098
  S      -0.033140     -0.104558      3.589471
  C      -6.910367     -5.056456      3.658916
  C      -7.767257     -5.984387      4.287130
  C      -8.918781     -5.588692      4.955788
  C      -9.229738     -4.232556      4.983634
  F     -10.335740     -3.827618      5.656156
  C      -8.442046     -3.286988      4.358722
  C      -7.274933     -3.672256      3.674995
  C      -6.453463     -2.687303      2.977941
  O      -5.222226     -2.945012      2.682183
  C      -6.941503     -1.410479      2.494343
  F      -5.901738     -0.624042      2.069320
  S      -8.469840     -0.846198      2.279313
  C      -2.267565     -5.288614      5.644008
  C      -0.943624     -5.624208      6.039536
  C      -0.464778     -5.367364      7.310091
  C      -1.324859     -4.768154      8.235639
  F      -0.854964     -4.506104      9.484315
  C      -2.607302     -4.402621      7.910253
  C      -3.108916     -4.631285      6.605569
  C      -4.397456     -4.130905      6.223776
  O      -4.646466     -3.869039      4.955244
  C      -5.471998     -3.837166      7.131726
  F      -6.412224     -3.021888      6.560197
  S      -5.766659     -4.399006      8.651560
  H      -3.942790     -2.707586     -0.944313
  H      -3.904940     -0.299981     -1.499875
  H      -2.298502      0.605043      2.370901
  H      -7.494885     -7.037774      4.300756
  H      -9.554634     -6.311525      5.466845
  H      -8.721879     -2.238191      4.411698
  H      -0.255551     -6.054206      5.315653
  H       0.562835     -5.604300      7.585474
  H      -3.227819     -3.903308      8.650564
  N      -5.118874     -7.764145      5.947680
  H      -4.396339     -8.268422      6.467703
  H      -5.997146     -8.251131      6.143742
  H      -5.200045     -6.850015      6.402703
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.871652999678
  N      -3.168121     -3.811989      1.355435
  C      -3.098372     -4.721245      0.220876
  C      -2.634606     -6.049148      0.761457
  N      -3.509137     -6.404536      1.902905
  C      -4.801379     -6.949666      1.418026
  C      -5.796016     -6.869139      2.548037
  N      -5.728641     -5.504542      3.069832
  Mo     -3.981738     -4.501556      3.204509
  N      -2.718971     -5.619421      4.378129
  C      -1.929440     -6.665326      3.716428
  C      -2.845523     -7.397477      2.778952
  H      -1.544584     -7.379654      4.458806
  H      -1.060759     -6.231113      3.189424
  H      -3.611123     -7.911194      3.373461
  H      -2.312300     -8.140391      2.162898
  H      -6.805243     -7.084923      2.165557
  H      -5.571138     -7.598560      3.346493
  H      -5.145094     -6.334056      0.577079
  H      -4.657078     -7.983766      1.062140
  H      -2.380615     -4.350603     -0.528118
  H      -4.072023     -4.830711     -0.295898
  H      -1.605742     -5.953927      1.131732
  H      -2.666891     -6.848778      0.002775
  C      -3.123352     -2.467109      1.045723
  C      -3.545832     -1.995583     -0.220578
  C      -3.536434     -0.647508     -0.542359
  C      -3.086879      0.268405      0.409419
  F      -3.109507      1.590417      0.107212
  C      -2.628805     -0.133130      1.645774
  C      -2.623577     -1.500452      1.982119
  C      -2.108412     -1.959346      3.256829
  O      -2.439776     -3.085144      3.741634
  C      -1.115866     -1.208987      4.054082
  F      -1.108185     -1.650670      5.340050
  S      -0.017682     -0.103151      3.578043
  C      -6.898325     -5.041477      3.677032
  C      -7.744623     -5.960439      4.332524
  C      -8.892514     -5.556315      5.002353
  C      -9.211788     -4.201745      5.002590
  F     -10.315125     -3.788092      5.673413
  C      -8.433807     -3.265302      4.351502
  C      -7.269412     -3.659407      3.668859
  C      -6.454177     -2.684867      2.950258
  O      -5.223758     -2.938740      2.654412
  C      -6.953228     -1.419390      2.443806
  F      -5.919781     -0.630914      2.008213
  S      -8.486029     -0.876614      2.210379
  C      -2.273539     -5.290986      5.643362
  C      -0.950924     -5.619129      6.049214
  C      -0.494043     -5.387651      7.332521
  C      -1.374256     -4.821538      8.259972
  F      -0.925812     -4.587536      9.521906
  C      -2.654782     -4.457732      7.923263
  C      -3.132928     -4.658341      6.605853
  C      -4.413751     -4.144817      6.210630
  O      -4.636460     -3.844352      4.947005
  C      -5.502927     -3.870779      7.109641
  F      -6.413880     -3.012009      6.558066
  S      -5.833756     -4.495764      8.596748
  H      -3.938314     -2.700885     -0.951078
  H      -3.898672     -0.294981     -1.508526
  H      -2.286247      0.612602      2.359027
  H      -7.464491     -7.011447      4.365741
  H      -9.519376     -6.271003      5.535532
  H      -8.719102     -2.217113      4.384772
  H      -0.249396     -6.023010      5.323000
  H       0.532286     -5.618447      7.617979
  H      -3.290143     -3.979640      8.664937
  N      -5.088158     -7.799858      5.956942
  H      -4.357962     -8.287134      6.482868
  H      -5.960381     -8.288489      6.175798
  H      -5.170860     -6.877274      6.395128
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.872042595798
  N      -3.160964     -3.803839      1.348612
  C      -3.126805     -4.713838      0.212657
  C      -2.657230     -6.043644      0.742190
  N      -3.509045     -6.397570      1.901865
  C      -4.806007     -6.953430      1.441426
  C      -5.781330     -6.869830      2.587863
  N      -5.718137     -5.496465      3.086384
  Mo     -3.972419     -4.489322      3.199994
  N      -2.709737     -5.607435      4.369222
  C      -1.906046     -6.634863      3.697653
  C      -2.820478     -7.381842      2.769326
  H      -1.497425     -7.344121      4.432053
  H      -1.051551     -6.183850      3.161226
  H      -3.570747     -7.910011      3.370863
  H      -2.282461     -8.115335      2.146303
  H      -6.794748     -7.103527      2.227730
  H      -5.532071     -7.585006      3.392230
  H      -5.165967     -6.342408      0.603713
  H      -4.662477     -7.988338      1.087825
  H      -2.425078     -4.348981     -0.554257
  H      -4.114072     -4.814740     -0.279446
  H      -1.620554     -5.951468      1.091161
  H      -2.706905     -6.843660     -0.014947
  C      -3.116613     -2.459517      1.036415
  C      -3.545555     -1.987755     -0.228025
  C      -3.534355     -0.639916     -0.550572
  C      -3.076986      0.276191      0.397231
  F      -3.097838      1.597821      0.093607
  C      -2.613293     -0.125384      1.631507
  C      -2.610402     -1.492281      1.968975
  C      -2.094528     -1.950270      3.242998
  O      -2.428958     -3.073349      3.731920
  C      -1.099512     -1.199876      4.036743
  F      -1.096642     -1.631281      5.326385
  S       0.006516     -0.105553      3.552405
  C      -6.884904     -5.028555      3.695705
  C      -7.720399     -5.939369      4.376197
  C      -8.864391     -5.527655      5.047739
  C      -9.191610     -4.175072      5.023653
  F     -10.291741     -3.754252      5.694866
  C      -8.424094     -3.246979      4.348177
  C      -7.262896     -3.648971      3.665009
  C      -6.454833     -2.684590      2.924792
  O      -5.224831     -2.934701      2.628311
  C      -6.965387     -1.431416      2.396177
  F      -5.938397     -0.637073      1.956828
  S      -8.503147     -0.913843      2.142689
  C      -2.282984     -5.294309      5.644631
  C      -0.963553     -5.618776      6.064029
  C      -0.530895     -5.414787      7.360246
  C      -1.431554     -4.879957      8.286652
  F      -1.007105     -4.675773      9.561900
  C      -2.708059     -4.514143      7.935848
  C      -3.160853     -4.684517      6.605715
  C      -4.431424     -4.154353      6.196470
  O      -4.625608     -3.816929      4.938114
  C      -5.534805     -3.895301      7.084293
  F      -6.414311     -2.993948      6.551918
  S      -5.908781     -4.582220      8.532778
  H      -3.944479     -2.691877     -0.955964
  H      -3.901043     -0.287390     -1.515104
  H      -2.265020      0.620192      2.342285
  H      -7.432563     -6.987703      4.426832
  H      -9.482325     -6.234314      5.601669
  H      -8.714981     -2.199956      4.364309
  H      -0.247223     -5.997822      5.338713
  H       0.492514     -5.642812      7.658401
  H      -3.358470     -4.055426      8.676805
  N      -5.054801     -7.834326      5.969914
  H      -4.316108     -8.304644      6.499796
  H      -5.920436     -8.323447      6.213099
  H      -5.137366     -6.902882      6.389798
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.872355087107
  N      -3.154857     -3.794855      1.341655
  C      -3.154923     -4.705132      0.204901
  C      -2.677723     -6.035888      0.723772
  N      -3.506600     -6.389535      1.900375
  C      -4.807476     -6.957188      1.465256
  C      -5.763448     -6.870192      2.627900
  N      -5.705112     -5.488478      3.103371
  Mo     -3.961768     -4.475927      3.196250
  N      -2.699355     -5.594329      4.361469
  C      -1.881680     -6.602557      3.679620
  C      -2.793633     -7.364183      2.759816
  H      -1.450284     -7.306397      4.406002
  H      -1.041618     -6.134954      3.134429
  H      -3.529011     -7.904748      3.368767
  H      -2.251463     -8.088857      2.130306
  H      -6.780498     -7.121126      2.290787
  H      -5.490384     -7.570932      3.437690
  H      -5.184694     -6.351021      0.631398
  H      -4.663379     -7.992713      1.114090
  H      -2.469859     -4.344719     -0.579091
  H      -4.154790     -4.798836     -0.262325
  H      -1.634454     -5.944398      1.053050
  H      -2.742006     -6.836243     -0.031793
  C      -3.112918     -2.450886      1.026683
  C      -3.554207     -1.978932     -0.233597
  C      -3.543630     -0.631175     -0.556380
  C      -3.074977      0.284896      0.385828
  F      -3.096712      1.606388      0.081397
  C      -2.599750     -0.116629      1.615717
  C      -2.596564     -1.483403      1.953711
  C      -2.074306     -1.941156      3.224914
  O      -2.413025     -3.060530      3.718904
  C      -1.071034     -1.193701      4.010156
  F      -1.065427     -1.616738      5.302536
  S       0.041426     -0.111412      3.513244
  C      -6.869795     -5.016889      3.714272
  C      -7.695146     -5.919635      4.417672
  C      -8.836358     -5.500676      5.089029
  C      -9.172182     -4.150700      5.040494
  F     -10.270518     -3.723773      5.710665
  C      -8.414692     -3.230933      4.342628
  C      -7.254886     -3.640138      3.661494
  C      -6.454256     -2.685696      2.900836
  O      -5.224661     -2.932047      2.603473
  C      -6.976661     -1.444808      2.352330
  F      -5.956974     -0.642814      1.911158
  S      -8.519783     -0.956335      2.078838
  C      -2.294069     -5.300249      5.647968
  C      -0.979852     -5.625565      6.083630
  C      -0.573522     -5.452312      7.392699
  C      -1.495035     -4.946961      8.315232
  F      -1.097177     -4.775287      9.603794
  C      -2.765125     -4.574675      7.948096
  C      -3.190882     -4.711695      6.605208
  C      -4.447984     -4.160005      6.181984
  O      -4.611802     -3.786971      4.929092
  C      -5.564743     -3.909596      7.055957
  F      -6.407621     -2.962721      6.544047
  S      -5.989609     -4.653945      8.460675
  H      -3.962737     -2.681644     -0.957378
  H      -3.919698     -0.278227     -1.517172
  H      -2.243354      0.628788      2.322645
  H      -7.399793     -6.964967      4.485793
  H      -9.446144     -6.199026      5.662196
  H      -8.711818     -2.185532      4.341531
  H      -0.247557     -5.980870      5.362138
  H       0.445271     -5.681557      7.705546
  H      -3.430568     -4.133809      8.686652
  N      -5.019252     -7.863831      5.987235
  H      -4.271449     -8.318066      6.518744
  H      -5.878325     -8.351301      6.256098
  H      -5.100391     -6.923637      6.388422
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.872599045803
  N      -3.150915     -3.784601      1.334069
  C      -3.183286     -4.694785      0.197077
  C      -2.695932     -6.025342      0.705449
  N      -3.501856     -6.380711      1.897482
  C      -4.805291     -6.961893      1.488178
  C      -5.742607     -6.871349      2.666106
  N      -5.691319     -5.481774      3.119101
  Mo     -3.951370     -4.461785      3.192646
  N      -2.688894     -5.579847      4.354563
  C      -1.856339     -6.567259      3.661721
  C      -2.764191     -7.344112      2.749462
  H      -1.402643     -7.265447      4.379636
  H      -1.031635     -6.081838      3.108821
  H      -3.484912     -7.896262      3.365471
  H      -2.217134     -8.059731      2.114058
  H      -6.762288     -7.139195      2.351188
  H      -5.447277     -7.557599      3.480988
  H      -5.200643     -6.361974      0.658019
  H      -4.658829     -7.998094      1.140438
  H      -2.516152     -4.336896     -0.603427
  H      -4.194974     -4.783980     -0.244523
  H      -1.647297     -5.931443      1.016763
  H      -2.771508     -6.825824     -0.048878
  C      -3.112200     -2.440853      1.016556
  C      -3.569061     -1.968606     -0.238049
  C      -3.558698     -0.621052     -0.561493
  C      -3.074363      0.294436      0.373264
  F      -3.096054      1.615800      0.067542
  C      -2.584061     -0.107206      1.597135
  C      -2.581811     -1.473797      1.936203
  C      -2.049590     -1.931853      3.203067
  O      -2.394274     -3.046201      3.703460
  C      -1.032990     -1.189537      3.974812
  F      -1.015810     -1.607396      5.268607
  S       0.081162     -0.116555      3.461108
  C      -6.854392     -5.008819      3.731617
  C      -7.668939     -5.904838      4.456018
  C      -8.806701     -5.480270      5.129112
  C      -9.150753     -4.133039      5.060664
  F     -10.246280     -3.701895      5.732818
  C      -8.404165     -3.220292      4.342368
  C      -7.246841     -3.635021      3.659994
  C      -6.455127     -2.689400      2.879424
  O      -5.226228     -2.931676      2.579745
  C      -6.989691     -1.460692      2.312209
  F      -5.977644     -0.647968      1.875263
  S      -8.537607     -1.003488      2.017079
  C      -2.308432     -5.308911      5.653149
  C      -1.001683     -5.639467      6.108211
  C      -0.624366     -5.500171      7.429869
  C      -1.567641     -5.022399      8.345328
  F      -1.199783     -4.886625      9.647150
  C      -2.828495     -4.638760      7.959390
  C      -3.224660     -4.739118      6.603730
  C      -4.464585     -4.160866      6.166605
  O      -4.596620     -3.754854      4.919136
  C      -5.591765     -3.906336      7.025443
  F      -6.392017     -2.913008      6.532237
  S      -6.071283     -4.691418      8.388997
  H      -3.990029     -2.669632     -0.956218
  H      -3.946946     -0.267272     -1.517140
  H      -2.215765      0.637660      2.298599
  H      -7.365896     -6.946915      4.539768
  H      -9.407544     -6.171142      5.720491
  H      -8.706994     -2.176699      4.328114
  H      -0.251938     -5.972080      5.393818
  H       0.387985     -5.734691      7.759334
  H      -3.509376     -4.214561      8.693766
  N      -4.984241     -7.887661      6.005840
  H      -4.226885     -8.326623      6.536880
  H      -5.836917     -8.371679      6.300455
  H      -5.063998     -6.939406      6.388645
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.872808499073
  N      -3.149152     -3.773218      1.326899
  C      -3.212172     -4.683039      0.190181
  C      -2.711310     -6.012189      0.687568
  N      -3.493953     -6.371589      1.893749
  C      -4.798228     -6.968117      1.510421
  C      -5.717919     -6.874158      2.702265
  N      -5.676221     -5.477429      3.134560
  Mo     -3.940865     -4.447664      3.190349
  N      -2.678035     -5.564425      4.349510
  C      -1.829432     -6.528897      3.644649
  C      -2.731124     -7.321788      2.738829
  H      -1.353459     -7.221315      4.353183
  H      -1.021701     -6.023364      3.085280
  H      -3.437286     -7.885380      3.361201
  H      -2.177721     -8.027723      2.098297
  H      -6.739093     -7.158452      2.407522
  H      -5.402426     -7.546537      3.521504
  H      -5.212445     -6.376743      0.683181
  H      -4.647606     -8.005225      1.167602
  H      -2.565374     -4.325388     -0.626922
  H      -4.235312     -4.771436     -0.223947
  H      -1.658232     -5.912608      0.981872
  H      -2.795211     -6.812459     -0.066077
  C      -3.114472     -2.429520      1.007599
  C      -3.591339     -1.956611     -0.239233
  C      -3.582535     -0.609249     -0.563081
  C      -3.079281      0.305188      0.362712
  F      -3.102520      1.626602      0.056316
  C      -2.569358     -0.096909      1.578305
  C      -2.566420     -1.463508      1.917947
  C      -2.019321     -1.923157      3.178111
  O      -2.371417     -3.030948      3.686537
  C      -0.982950     -1.189404      3.930631
  F      -0.944022     -1.607723      5.223552
  S       0.128812     -0.123677      3.396169
  C      -6.839101     -5.005488      3.747078
  C      -7.645910     -5.897059      4.485635
  C      -8.782531     -5.469215      5.158050
  C      -9.134482     -4.124612      5.073853
  F     -10.229864     -3.691911      5.745380
  C      -8.396388     -3.216863      4.341108
  C      -7.238909     -3.634725      3.660428
  C      -6.456870     -2.696184      2.862959
  O      -5.229156     -2.933619      2.558984
  C      -7.005107     -1.478713      2.281277
  F      -6.002756     -0.653686      1.848137
  S      -8.558106     -1.056389      1.966696
  C      -2.324985     -5.321233      5.660634
  C      -1.028537     -5.664635      6.136883
  C      -0.681042     -5.562435      7.469847
  C      -1.644356     -5.106222      8.375657
  F      -1.308013     -5.009351      9.689628
  C      -2.892310     -4.703009      7.970023
  C      -3.258437     -4.764297      6.602629
  C      -4.477034     -4.153007      6.152763
  O      -4.578137     -3.721076      4.909244
  C      -5.608160     -3.873152      6.997927
  F      -6.355168     -2.831542      6.518572
  S      -6.145640     -4.671213      8.331212
  H      -4.027493     -2.655827     -0.950035
  H      -3.986796     -0.254168     -1.511581
  H      -2.186838      0.647063      2.273062
  H      -7.336402     -6.936167      4.582105
  H      -9.376771     -6.154527      5.762399
  H      -8.705009     -2.175105      4.315745
  H      -0.261593     -5.978294      5.432280
  H       0.322785     -5.808782      7.816264
  H      -3.586963     -4.291902      8.698926
  N      -4.952159     -7.905187      6.027512
  H      -4.184711     -8.331288      6.554608
  H      -5.798978     -8.382990      6.348429
  H      -5.028256     -6.949722      6.392969
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.873010507124
  N      -3.149744     -3.761678      1.315069
  C      -3.238287     -4.671615      0.179620
  C      -2.720942     -5.998092      0.667268
  N      -3.481431     -6.362639      1.885620
  C      -4.784802     -6.975885      1.526998
  C      -5.690086     -6.878510      2.730141
  N      -5.660183     -5.475739      3.145643
  Mo     -3.931323     -4.433991      3.184068
  N      -2.670276     -5.547212      4.345145
  C      -1.803217     -6.487290      3.628640
  C      -2.694310     -7.297262      2.725869
  H      -1.306761     -7.173894      4.327862
  H      -1.013664     -5.958309      3.065901
  H      -3.386486     -7.873485      3.352135
  H      -2.131018     -7.992211      2.082127
  H      -6.711455     -7.177662      2.451278
  H      -5.357974     -7.538405      3.553062
  H      -5.217299     -6.397012      0.700144
  H      -4.628132     -8.014656      1.192196
  H      -2.613073     -4.311989     -0.653091
  H      -4.271537     -4.764645     -0.207256
  H      -1.664339     -5.890323      0.945873
  H      -2.810450     -6.798176     -0.085932
  C      -3.118325     -2.417882      0.995367
  C      -3.615630     -1.943585     -0.242880
  C      -3.607722     -0.596511     -0.567296
  C      -3.084090      0.316105      0.349127
  F      -3.107746      1.637647      0.042309
  C      -2.554152     -0.087146      1.555613
  C      -2.551263     -1.453751      1.895959
  C      -1.987490     -1.915563      3.148450
  O      -2.346547     -3.016388      3.665373
  C      -0.929324     -1.191691      3.879553
  F      -0.863259     -1.615682      5.169265
  S       0.175570     -0.128865      3.324749
  C      -6.821683     -5.007117      3.761314
  C      -7.618734     -5.896128      4.513627
  C      -8.748551     -5.466013      5.195470
  C      -9.104241     -4.122266      5.107383
  F     -10.192919     -3.688640      5.789274
  C      -8.377270     -3.217674      4.360415
  C      -7.226538     -3.637832      3.668918
  C      -6.458612     -2.704637      2.852605
  O      -5.233459     -2.938023      2.538685
  C      -7.021193     -1.496587      2.261707
  F      -6.029337     -0.660091      1.829746
  S      -8.579348     -1.102218      1.940326
  C      -2.347999     -5.332903      5.668911
  C      -1.065764     -5.694831      6.171271
  C      -0.753115     -5.631579      7.515008
  C      -1.738099     -5.192567      8.406265
  F      -1.438697     -5.136913      9.731806
  C      -2.968864     -4.763756      7.977399
  C      -3.299517     -4.783329      6.598514
  C      -4.493199     -4.136514      6.133984
  O      -4.561557     -3.687146      4.892292
  C      -5.629132     -3.822707      6.959989
  F      -6.320928     -2.740961      6.483262
  S      -6.227249     -4.613661      8.270909
  H      -4.067822     -2.640868     -0.945558
  H      -4.028373     -0.239692     -1.507958
  H      -2.156065      0.655350      2.243159
  H      -7.304771     -6.933279      4.616657
  H      -9.333803     -6.147816      5.812391
  H      -8.688043     -2.176613      4.332990
  H      -0.279565     -5.993027      5.481594
  H       0.239415     -5.894809      7.880819
  H      -3.678550     -4.363934      8.697981
  N      -4.923894     -7.919992      6.050841
  H      -4.146049     -8.334275      6.571891
  H      -5.764763     -8.389934      6.398139
  H      -4.994229     -6.957619      6.398529
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.873224202271
  N      -3.153436     -3.748974      1.304167
  C      -3.261404     -4.659359      0.170363
  C      -2.725661     -5.981936      0.648294
  N      -3.465004     -6.353398      1.877094
  C      -4.765253     -6.985216      1.542559
  C      -5.657884     -6.885263      2.755127
  N      -5.643472     -5.477407      3.155935
  Mo     -3.922788     -4.421224      3.179312
  N      -2.663627     -5.529343      4.344306
  C      -1.777274     -6.443460      3.615865
  C      -2.653991     -7.270320      2.713270
  H      -1.261496     -7.125095      4.304782
  H      -1.007354     -5.887914      3.052718
  H      -3.331720     -7.861686      3.341039
  H      -2.077325     -7.952153      2.067476
  H      -6.678111     -7.199797      2.488773
  H      -5.310819     -7.532904      3.581476
  H      -5.216464     -6.423467      0.713833
  H      -4.600695     -8.026316      1.218834
  H      -2.658576     -4.295315     -0.676481
  H      -4.303164     -4.762008     -0.190353
  H      -1.666367     -5.863824      0.912304
  H      -2.818205     -6.781458     -0.105184
  C      -3.125891     -2.405017      0.985553
  C      -3.646324     -1.928819     -0.242537
  C      -3.640919     -0.582008     -0.566967
  C      -3.095393      0.328487      0.339201
  F      -3.121115      1.650284      0.033000
  C      -2.542433     -0.076477      1.534583
  C      -2.537999     -1.443181      1.874946
  C      -1.952251     -1.909059      3.116359
  O      -2.317465     -3.001972      3.643655
  C      -0.866071     -1.198025      3.819162
  F      -0.759965     -1.637292      5.100966
  S       0.223845     -0.131395      3.241874
  C      -6.805726     -5.015919      3.772169
  C      -7.599149     -5.908063      4.524936
  C      -8.727222     -5.481090      5.211095
  C      -9.086971     -4.137738      5.125971
  F     -10.173620     -3.708174      5.813465
  C      -8.366711     -3.231534      4.375202
  C      -7.217023     -3.648446      3.679297
  C      -6.462628     -2.716077      2.851307
  O      -5.240611     -2.943684      2.524043
  C      -7.040878     -1.514555      2.259026
  F      -6.060925     -0.667910      1.823253
  S      -8.604881     -1.145630      1.939860
  C      -2.371668     -5.347524      5.679265
  C      -1.108362     -5.741801      6.206884
  C      -0.828865     -5.719696      7.558848
  C      -1.828971     -5.284271      8.434973
  F      -1.565343     -5.271304      9.769443
  C      -3.036707     -4.816221      7.984891
  C      -3.333594     -4.793629      6.597129
  C      -4.496165     -4.102934      6.120950
  O      -4.540232     -3.653790      4.875670
  C      -5.623625     -3.727534      6.933117
  F      -6.246800     -2.607000      6.448172
  S      -6.284120     -4.478127      8.237149
  H      -4.115847     -2.624548     -0.935447
  H      -4.080340     -0.223171     -1.498194
  H      -2.127534      0.664153      2.214115
  H      -7.282766     -6.944444      4.628204
  H      -9.308114     -6.164533      5.830261
  H      -8.680160     -2.191174      4.349024
  H      -0.306715     -6.034456      5.533158
  H       0.149247     -6.011101      7.941477
  H      -3.756661     -4.419577      8.696864
  N      -4.909326     -7.923298      6.079603
  H      -4.121792     -8.329998      6.591850
  H      -5.745605     -8.382682      6.451241
  H      -4.970805     -6.954801      6.410950
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.873460465816
  N      -3.156022     -3.738895      1.287646
  C      -3.278264     -4.650045      0.156179
  C      -2.724410     -5.968520      0.626209
  N      -3.443547     -6.345473      1.864798
  C      -4.739722     -6.996058      1.553169
  C      -5.622596     -6.892926      2.773251
  N      -5.625857     -5.480595      3.160360
  Mo     -3.913701     -4.410789      3.168241
  N      -2.659658     -5.512603      4.343359
  C      -1.751242     -6.398491      3.603571
  C      -2.608600     -7.243013      2.697379
  H      -1.216435     -7.075046      4.281516
  H      -1.002458     -5.812835      3.043489
  H      -3.269530     -7.855115      3.323255
  H      -2.014005     -7.907846      2.050211
  H      -6.640396     -7.223335      2.516556
  H      -5.261464     -7.527364      3.603649
  H      -5.207910     -6.455565      0.719592
  H      -4.566896     -8.040456      1.244102
  H      -2.696582     -4.281109     -0.702866
  H      -4.326613     -4.764751     -0.181757
  H      -1.662508     -5.841125      0.875357
  H      -2.820580     -6.768043     -0.126839
  C      -3.132626     -2.394834      0.972048
  C      -3.674180     -1.916299     -0.246303
  C      -3.673779     -0.569528     -0.569316
  C      -3.111213      0.339113      0.328891
  F      -3.141717      1.661395      0.025403
  C      -2.537487     -0.067950      1.513599
  C      -2.528155     -1.435088      1.852472
  C      -1.920101     -1.905086      3.082128
  O      -2.286915     -2.992021      3.619365
  C      -0.808621     -1.204638      3.757300
  F      -0.660742     -1.664022      5.028024
  S       0.261580     -0.127434      3.162807
  C      -6.785492     -5.026303      3.783151
  C      -7.571732     -5.921551      4.540591
  C      -8.690296     -5.496671      5.242994
  C      -9.048867     -4.151707      5.171156
  F     -10.124591     -3.724453      5.876559
  C      -8.338609     -3.243585      4.413708
  C      -7.199614     -3.658534      3.698626
  C      -6.463387     -2.726523      2.854836
  O      -5.246753     -2.950425      2.506552
  C      -7.057616     -1.529100      2.267715
  F      -6.089570     -0.679002      1.814571
  S      -8.628538     -1.170032      1.973996
  C      -2.399356     -5.360577      5.688315
  C      -1.158558     -5.787154      6.245349
  C      -0.918757     -5.804510      7.604785
  C      -1.937015     -5.372023      8.461403
  F      -1.715195     -5.400961      9.803365
  C      -3.118613     -4.864607      7.987236
  C      -3.373963     -4.799894      6.591747
  C      -4.502270     -4.066253      6.100433
  O      -4.520436     -3.625246      4.850538
  C      -5.624502     -3.632245      6.891914
  F      -6.184998     -2.487155      6.386601
  S      -6.344893     -4.335627      8.189839
  H      -4.157685     -2.611394     -0.930342
  H      -4.130355     -0.208948     -1.491535
  H      -2.109914      0.671067      2.186910
  H      -7.255350     -6.958425      4.638369
  H      -9.263873     -6.182926      5.865873
  H      -8.650344     -2.202547      4.396187
  H      -0.339593     -6.075614      5.591553
  H       0.042638     -6.124121      8.006543
  H      -3.851766     -4.471014      8.687325
  N      -4.908348     -7.921690      6.104860
  H      -4.113751     -8.319773      6.612647
  H      -5.740952     -8.371818      6.495281
  H      -4.963415     -6.946856      6.418028
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.873736146523
  N      -3.158983     -3.730927      1.270437
  C      -3.289590     -4.642614      0.141060
  C      -2.719806     -5.957025      0.604605
  N      -3.420251     -6.337975      1.852477
  C      -4.711522     -7.006360      1.561348
  C      -5.585796     -6.901603      2.787918
  N      -5.608995     -5.485963      3.161627
  Mo     -3.905061     -4.403336      3.154781
  N      -2.658157     -5.499438      4.343828
  C      -1.727450     -6.355922      3.593938
  C      -2.562347     -7.216467      2.680942
  H      -1.173202     -7.027396      4.260216
  H      -0.999780     -5.739603      3.039658
  H      -3.204160     -7.854544      3.301183
  H      -1.947083     -7.860640      2.032230
  H      -6.599963     -7.249881      2.539952
  H      -5.209418     -7.521798      3.622262
  H      -5.194553     -6.487391      0.722357
  H      -4.530904     -8.053910      1.266857
  H      -2.724847     -4.268765     -0.726888
  H      -4.342033     -4.768684     -0.180725
  H      -1.655487     -5.822247      0.839453
  H      -2.820142     -6.757280     -0.147122
  C      -3.140524     -2.386622      0.959497
  C      -3.699209     -1.905304     -0.250516
  C      -3.705082     -0.558183     -0.570142
  C      -3.130893      0.348700      0.323169
  F      -3.167596      1.671643      0.024387
  C      -2.539798     -0.061144      1.498262
  C      -2.523786     -1.429049      1.833645
  C      -1.892622     -1.904390      3.049677
  O      -2.255113     -2.988258      3.595728
  C      -0.758223     -1.211901      3.696764
  F      -0.565538     -1.694868      4.953231
  S       0.286695     -0.117466      3.089021
  C      -6.764882     -5.039924      3.793279
  C      -7.543514     -5.940520      4.553466
  C      -8.652466     -5.520086      5.273091
  C      -9.009625     -4.173462      5.218678
  F     -10.073491     -3.750135      5.943393
  C      -8.309696     -3.261299      4.456615
  C      -7.182391     -3.671911      3.720421
  C      -6.464402     -2.737994      2.863095
  O      -5.253672     -2.957724      2.490659
  C      -7.073822     -1.542707      2.286338
  F      -6.117152     -0.693725      1.807720
  S      -8.651103     -1.180461      2.032349
  C      -2.427941     -5.375284      5.696409
  C      -1.212307     -5.837059      6.280936
  C      -1.011039     -5.887894      7.645696
  C      -2.042707     -5.449724      8.483052
  F      -1.860241     -5.514230      9.829612
  C      -3.196778     -4.901963      7.987029
  C      -3.412448     -4.803408      6.586671
  C      -4.502999     -4.025249      6.079671
  O      -4.498655     -3.603108      4.824145
  C      -5.612683     -3.521338      6.851398
  F      -6.094291     -2.349749      6.326457
  S      -6.396412     -4.164371      8.142740
  H      -4.192331     -2.600514     -0.927667
  H      -4.175651     -0.195785     -1.484578
  H      -2.103271      0.676326      2.167504
  H      -7.227179     -6.978262      4.641404
  H      -9.218889     -6.211535      5.896853
  H      -8.619696     -2.219729      4.450286
  H      -0.379818     -6.128217      5.646082
  H      -0.067656     -6.237361      8.064863
  H      -3.939398     -4.503921      8.674673
  N      -4.924642     -7.915834      6.125660
  H      -4.125721     -8.306128      6.632495
  H      -5.754947     -8.358541      6.528788
  H      -4.974145     -6.935151      6.420125
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.873991854332
  N      -3.160948     -3.725883      1.250418
  C      -3.295901     -4.638508      0.123434
  C      -2.712981     -5.948823      0.583535
  N      -3.395319     -6.329952      1.841895
  C      -4.682432     -7.013854      1.569342
  C      -5.548055     -6.908121      2.802406
  N      -5.590405     -5.489946      3.161730
  Mo     -3.894447     -4.397345      3.136857
  N      -2.655995     -5.488515      4.343571
  C      -1.704222     -6.316739      3.586675
  C      -2.515852     -7.191301      2.665484
  H      -1.130230     -6.981504      4.242325
  H      -0.995438     -5.673480      3.038748
  H      -3.136482     -7.858203      3.277611
  H      -1.879909     -7.812530      2.014366
  H      -6.558081     -7.275801      2.565342
  H      -5.153890     -7.512123      3.640494
  H      -5.177109     -6.512445      0.726283
  H      -4.495909     -8.063874      1.286746
  H      -2.742308     -4.261704     -0.750497
  H      -4.350214     -4.772463     -0.189682
  H      -1.646095     -5.809245      0.803572
  H      -2.819318     -6.751814     -0.164387
  C      -3.148803     -2.381316      0.944323
  C      -3.718618     -1.897916     -0.260129
  C      -3.733520     -0.549941     -0.574061
  C      -3.157429      0.356318      0.319170
  F      -3.204147      1.680089      0.027357
  C      -2.554185     -0.055856      1.487225
  C      -2.527061     -1.425026      1.816516
  C      -1.873030     -1.904990      3.018382
  O      -2.222514     -2.990345      3.570781
  C      -0.722377     -1.214293      3.640466
  F      -0.489435     -1.716157      4.883503
  S       0.295987     -0.100305      3.023583
  C      -6.739951     -5.050044      3.806705
  C      -7.508113     -5.954549      4.574114
  C      -8.605616     -5.537376      5.312655
  C      -8.961658     -4.189673      5.273540
  F     -10.012412     -3.768969      6.017799
  C      -8.273722     -3.274411      4.504003
  C      -7.160329     -3.681638      3.745202
  C      -6.462227     -2.746751      2.871726
  O      -5.258418     -2.963055      2.472115
  C      -7.087399     -1.554597      2.307083
  F      -6.143786     -0.713732      1.787257
  S      -8.669981     -1.178515      2.107532
  C      -2.454776     -5.388254      5.702016
  C      -1.268114     -5.887308      6.314329
  C      -1.109277     -5.968754      7.683524
  C      -2.154183     -5.523804      8.500370
  F      -2.014574     -5.624314      9.849498
  C      -3.278864     -4.936038      7.982132
  C      -3.448924     -4.804801      6.579089
  C      -4.500649     -3.985886      6.055863
  O      -4.474817     -3.587925      4.796232
  C      -5.593836     -3.417515      6.811635
  F      -6.011136     -2.233028      6.262895
  S      -6.423356     -4.004044      8.099253
  H      -4.214233     -2.594461     -0.934114
  H      -4.213401     -0.186397     -1.483222
  H      -2.116014      0.681158      2.155854
  H      -7.191312     -6.992950      4.651333
  H      -9.163519     -6.233203      5.939327
  H      -8.583090     -2.232722      4.506623
  H      -0.424461     -6.186966      5.698706
  H      -0.186832     -6.349747      8.121539
  H      -4.032847     -4.533504      8.655272
  N      -4.948823     -7.908209      6.139265
  H      -4.148183     -8.289230      6.650496
  H      -5.777372     -8.347290      6.549311
  H      -4.996409     -6.922173      6.414188
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.874147939972
  N      -3.162913     -3.725653      1.242158
  C      -3.300327     -4.638771      0.116245
  C      -2.713381     -5.947450      0.576248
  N      -3.386091     -6.325492      1.841701
  C      -4.672634     -7.014782      1.577388
  C      -5.532785     -6.909281      2.814343
  N      -5.581831     -5.490077      3.165325
  Mo     -3.888198     -4.394798      3.128734
  N      -2.652934     -5.486006      4.343518
  C      -1.693863     -6.302345      3.584947
  C      -2.497634     -7.181868      2.661672
  H      -1.109392     -6.962195      4.236305
  H      -0.991464     -5.651492      3.037505
  H      -3.109146     -7.860521      3.270280
  H      -1.855354     -7.793280      2.007535
  H      -6.541123     -7.286601      2.585481
  H      -5.128766     -7.505049      3.653849
  H      -5.171282     -6.514831      0.735785
  H      -4.484808     -8.064624      1.295215
  H      -2.747843     -4.262799     -0.759066
  H      -4.354714     -4.771531     -0.196659
  H      -1.644878     -5.807428      0.787809
  H      -2.824870     -6.753424     -0.167621
  C      -3.153479     -2.380819      0.937697
  C      -3.723179     -1.896310     -0.266283
  C      -3.742777     -0.547352     -0.575377
  C      -3.172114      0.358485      0.321711
  F      -3.224813      1.682943      0.034729
  C      -2.567360     -0.055159      1.488431
  C      -2.533764     -1.425475      1.812614
  C      -1.869540     -1.907288      3.007755
  O      -2.206843     -2.997080      3.559927
  C      -0.717624     -1.212012      3.622226
  F      -0.472195     -1.714617      4.862903
  S       0.290170     -0.090996      3.000884
  C      -6.729507     -5.050063      3.813987
  C      -7.494935     -5.954818      4.584077
  C      -8.590991     -5.537997      5.324886
  C      -8.947855     -4.190690      5.286373
  F      -9.997139     -3.770180      6.032780
  C      -8.262497     -3.275061      4.514731
  C      -7.151946     -3.681791      3.751707
  C      -6.459725     -2.747550      2.871841
  O      -5.257594     -2.962791      2.464179
  C      -7.089987     -1.558884      2.307974
  F      -6.150479     -0.722893      1.770374
  S      -8.673248     -1.172978      2.128764
  C      -2.462786     -5.395079      5.703636
  C      -1.287762     -5.910439      6.324737
  C      -1.144041     -6.001898      7.695005
  C      -2.190868     -5.551086      8.505452
  F      -2.065833     -5.664161      9.854742
  C      -3.304139     -4.947036      7.980316
  C      -3.459122     -4.806323      6.577045
  C      -4.497489     -3.973153      6.047707
  O      -4.461226     -3.584232      4.788550
  C      -5.583779     -3.383668      6.800153
  F      -5.981065     -2.196433      6.243517
  S      -6.421746     -3.952770      8.088911
  H      -4.215314     -2.593077     -0.942487
  H      -4.222930     -0.182759     -1.484001
  H      -2.132609      0.681822      2.159335
  H      -7.176686     -6.992866      4.659138
  H      -9.147075     -6.234195      5.952812
  H      -8.573302     -2.233918      4.517241
  H      -0.442712     -6.217590      5.714879
  H      -0.230660     -6.396758      8.139910
  H      -4.060995     -4.541513      8.648167
  N      -4.956177     -7.909848      6.142322
  H      -4.155420     -8.284227      6.658570
  H      -5.783159     -8.350300      6.553879
  H      -5.006740     -6.921411      6.407402
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.874288141355
  N      -3.166904     -3.721081      1.230593
  C      -3.321043     -4.635583      0.107608
  C      -2.724004     -5.941234      0.563189
  N      -3.373433     -6.314852      1.843277
  C      -4.658866     -7.016300      1.600124
  C      -5.503664     -6.909120      2.847324
  N      -5.563235     -5.486717      3.181443
  Mo     -3.874619     -4.385034      3.120131
  N      -2.643573     -5.476728      4.341568
  C      -1.671591     -6.268257      3.576793
  C      -2.465029     -7.160129      2.654879
  H      -1.065289     -6.916709      4.218762
  H      -0.985123     -5.603726      3.025480
  H      -3.061211     -7.852572      3.263004
  H      -1.816686     -7.756787      1.993380
  H      -6.509787     -7.303142      2.638243
  H      -5.080608     -7.489986      3.688274
  H      -5.170530     -6.518181      0.765171
  H      -4.466802     -8.064799      1.316953
  H      -2.778032     -4.262344     -0.775135
  H      -4.378983     -4.765112     -0.193002
  H      -1.652395     -5.797928      0.756021
  H      -2.846018     -6.751865     -0.173800
  C      -3.159712     -2.376036      0.926173
  C      -3.734339     -1.889634     -0.274250
  C      -3.758661     -0.539390     -0.577189
  C      -3.188527      0.364877      0.321651
  F      -3.248370      1.690405      0.040506
  C      -2.576182     -0.051043      1.483395
  C      -2.535599     -1.423066      1.800929
  C      -1.853950     -1.907551      2.984758
  O      -2.177321     -3.001372      3.537741
  C      -0.696420     -1.209620      3.583740
  F      -0.434142     -1.708053      4.822627
  S       0.302995     -0.089369      2.947116
  C      -6.709933     -5.045272      3.831148
  C      -7.469714     -5.946127      4.611302
  C      -8.564317     -5.526088      5.352159
  C      -8.925674     -4.180602      5.302932
  F      -9.974274     -3.757550      6.049366
  C      -8.246112     -3.268768      4.521852
  C      -7.137065     -3.678268      3.758088
  C      -6.455117     -2.749327      2.864137
  O      -5.254647     -2.961465      2.448990
  C      -7.096979     -1.570762      2.293596
  F      -6.166026     -0.734895      1.739111
  S      -8.683119     -1.191648      2.124494
  C      -2.480382     -5.409240      5.706181
  C      -1.323597     -5.946104      6.344651
  C      -1.212157     -6.063933      7.715623
  C      -2.270860     -5.616259      8.511481
  F      -2.177547     -5.756482      9.860708
  C      -3.364337     -4.987983      7.973276
  C      -3.488409     -4.821206      6.569630
  C      -4.502769     -3.960945      6.032695
  O      -4.435030     -3.565459      4.778951
  C      -5.582975     -3.347552      6.776181
  F      -5.934294     -2.142260      6.226765
  S      -6.454651     -3.907526      8.045050
  H      -4.227575     -2.584690     -0.951267
  H      -4.243405     -0.172250     -1.482357
  H      -2.140701      0.685240      2.154545
  H      -7.146168     -6.981950      4.692999
  H      -9.115576     -6.217868      5.989144
  H      -8.561355     -2.228988      4.517168
  H      -0.468092     -6.252069      5.749613
  H      -0.313864     -6.477249      8.174501
  H      -4.130773     -4.585062      8.631212
  N      -4.936332     -7.927969      6.160531
  H      -4.129884     -8.285669      6.680140
  H      -5.755989     -8.367692      6.587359
  H      -4.991935     -6.934613      6.405092
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.874288946828
  N      -3.174624     -3.723642      1.230121
  C      -3.312692     -4.639374      0.105839
  C      -2.721984     -5.943979      0.570274
  N      -3.376429     -6.311826      1.850477
  C      -4.664130     -7.008848      1.599421
  C      -5.511946     -6.905483      2.844353
  N      -5.565312     -5.484633      3.183331
  Mo     -3.875301     -4.385253      3.117768
  N      -2.644855     -5.482437      4.343781
  C      -1.679140     -6.282726      3.585937
  C      -2.476868     -7.166470      2.662973
  H      -1.075959     -6.931517      4.230998
  H      -0.982676     -5.629493      3.033148
  H      -3.082530     -7.852199      3.269048
  H      -1.834201     -7.766879      1.999591
  H      -6.518573     -7.296658      2.633160
  H      -5.093586     -7.491331      3.684303
  H      -5.170545     -6.495959      0.770267
  H      -4.472923     -8.053948      1.304867
  H      -2.752066     -4.268916     -0.767394
  H      -4.365016     -4.762782     -0.214697
  H      -1.650835     -5.802544      0.766607
  H      -2.843316     -6.758315     -0.162645
  C      -3.163503     -2.378903      0.923652
  C      -3.721777     -1.892587     -0.283616
  C      -3.745467     -0.541205     -0.582693
  C      -3.191866      0.362471      0.326633
  F      -3.253843      1.688696      0.048455
  C      -2.592119     -0.054251      1.494552
  C      -2.549976     -1.427569      1.807545
  C      -1.868559     -1.912712      2.990925
  O      -2.176875     -3.016383      3.534553
  C      -0.723119     -1.205107      3.599014
  F      -0.473033     -1.690465      4.845367
  S       0.281155     -0.088929      2.962239
  C      -6.715998     -5.041856      3.827551
  C      -7.479478     -5.943990      4.602038
  C      -8.581235     -5.526608      5.333908
  C      -8.944473     -4.182398      5.281019
  F     -10.000942     -3.761615      6.018512
  C      -8.259437     -3.268310      4.507441
  C      -7.143598     -3.675237      3.752328
  C      -6.457514     -2.743238      2.864909
  O      -5.253346     -2.953223      2.457080
  C      -7.096750     -1.565186      2.294101
  F      -6.162776     -0.730693      1.739545
  S      -8.681281     -1.177949      2.122556
  C      -2.474890     -5.410616      5.707620
  C      -1.316154     -5.956182      6.335813
  C      -1.186807     -6.060654      7.706106
  C      -2.227244     -5.591241      8.512347
  F      -2.114731     -5.714583      9.861670
  C      -3.323763     -4.961698      7.982143
  C      -3.468166     -4.812564      6.578637
  C      -4.492322     -3.962998      6.044375
  O      -4.430797     -3.575704      4.789647
  C      -5.572131     -3.359111      6.794429
  F      -5.960917     -2.173809      6.226389
  S      -6.405722     -3.914252      8.090660
  H      -4.203014     -2.586646     -0.970132
  H      -4.217953     -0.172715     -1.493776
  H      -2.167435      0.682236      2.172321
  H      -7.153473     -6.978943      4.684379
  H      -9.136345     -6.219034      5.966787
  H      -8.577563     -2.229427      4.501341
  H      -0.473876     -6.282060      5.732594
  H      -0.287885     -6.480071      8.158366
  H      -4.078432     -4.545854      8.645525
  N      -4.939282     -7.929403      6.151887
  H      -4.135058     -8.285562      6.676241
  H      -5.759765     -8.374073      6.572085
  H      -5.004242     -6.937165      6.397929
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.874405347459
  N      -3.175049     -3.717860      1.226597
  C      -3.321960     -4.634415      0.103761
  C      -2.723585     -5.937347      0.563531
  N      -3.369319     -6.307953      1.846781
  C      -4.654678     -7.012404      1.605876
  C      -5.497094     -6.906757      2.854547
  N      -5.557436     -5.484289      3.188178
  Mo     -3.870883     -4.379655      3.117309
  N      -2.642415     -5.474204      4.343144
  C      -1.668359     -6.261521      3.580010
  C      -2.459403     -7.153572      2.657262
  H      -1.056649     -6.906653      4.219937
  H      -0.983622     -5.596258      3.027353
  H      -3.057524     -7.844461      3.265026
  H      -1.811954     -7.747826      1.993087
  H      -6.502724     -7.303324      2.648286
  H      -5.073279     -7.487579      3.695208
  H      -5.169482     -6.508954      0.775979
  H      -4.459440     -8.058433      1.317123
  H      -2.772579     -4.262225     -0.775573
  H      -4.377729     -4.763099     -0.203637
  H      -1.651925     -5.791051      0.753917
  H      -2.845626     -6.751261     -0.169771
  C      -3.164751     -2.373456      0.919928
  C      -3.734489     -1.887020     -0.282171
  C      -3.758567     -0.536134     -0.582777
  C      -3.193089      0.367288      0.319844
  F      -3.254684      1.693314      0.040405
  C      -2.582799     -0.049265      1.482291
  C      -2.541492     -1.422222      1.797032
  C      -1.852741     -1.908416      2.975995
  O      -2.166287     -3.007602      3.525099
  C      -0.696333     -1.207464      3.571530
  F      -0.432434     -1.699367      4.812395
  S       0.302628     -0.090618      2.927220
  C      -6.706870     -5.044542      3.834446
  C      -7.465648     -5.946344      4.614325
  C      -8.562973     -5.528530      5.352303
  C      -8.927060     -4.184063      5.300634
  F      -9.978473     -3.763153      6.045041
  C      -8.248128     -3.271083      4.520679
  C      -7.136591     -3.678642      3.759088
  C      -6.457983     -2.748664      2.864406
  O      -5.256172     -2.956383      2.450762
  C      -7.104778     -1.574227      2.291421
  F      -6.176315     -0.733632      1.739067
  S      -8.692187     -1.202796      2.117104
  C      -2.488012     -5.416048      5.709602
  C      -1.340206     -5.972210      6.349181
  C      -1.231286     -6.094778      7.719702
  C      -2.282846     -5.631100      8.515567
  F      -2.192212     -5.772499      9.864957
  C      -3.366957     -4.988405      7.976795
  C      -3.489800     -4.819545      6.572876
  C      -4.497735     -3.952790      6.035973
  O      -4.423354     -3.559976      4.781646
  C      -5.573186     -3.331660      6.777551
  F      -5.929335     -2.133466      6.213886
  S      -6.435588     -3.873468      8.060660
  H      -4.224736     -2.580678     -0.962793
  H      -4.239905     -0.167519     -1.489141
  H      -2.149431      0.686730      2.155084
  H      -7.138617     -6.980920      4.698333
  H      -9.113576     -6.220216      5.989893
  H      -8.566029     -2.232133      4.515776
  H      -0.488219     -6.292305      5.756754
  H      -0.340413     -6.523153      8.179256
  H      -4.129046     -4.576226      8.634183
  N      -4.926623     -7.932687      6.164536
  H      -4.117676     -8.283781      6.684771
  H      -5.744055     -8.372944      6.595317
  H      -4.989512     -6.938686      6.404161
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.874446860299
  N      -3.177425     -3.713919      1.223345
  C      -3.326573     -4.631809      0.101681
  C      -2.722857     -5.932739      0.560690
  N      -3.363140     -6.303753      1.846316
  C      -4.647443     -7.012318      1.611233
  C      -5.486453     -6.905695      2.862478
  N      -5.550279     -5.482591      3.193559
  Mo     -3.866073     -4.374705      3.116359
  N      -2.640137     -5.468864      4.343327
  C      -1.660530     -6.247363      3.577604
  C      -2.447190     -7.144720      2.655247
  H      -1.041471     -6.888909      4.213489
  H      -0.984146     -5.574183      3.024460
  H      -3.041300     -7.837988      3.264267
  H      -1.797383     -7.734904      1.989934
  H      -6.491647     -7.304967      2.658960
  H      -5.060192     -7.484443      3.703321
  H      -5.167227     -6.512848      0.781963
  H      -4.449633     -8.058364      1.324470
  H      -2.782074     -4.258663     -0.780111
  H      -4.383537     -4.764272     -0.200188
  H      -1.650951     -5.782498      0.746955
  H      -2.844968     -6.747638     -0.171505
  C      -3.167299     -2.370103      0.916078
  C      -3.743637     -1.883515     -0.282884
  C      -3.769095     -0.532671     -0.583208
  C      -3.198040      0.370446      0.316513
  F      -3.260948      1.696481      0.037301
  C      -2.581266     -0.046207      1.475461
  C      -2.538990     -1.419227      1.789979
  C      -1.843116     -1.906679      2.964502
  O      -2.156049     -3.005379      3.515430
  C      -0.681180     -1.208138      3.551913
  F      -0.408302     -1.702589      4.789774
  S       0.313583     -0.090969      2.901209
  C      -6.699051     -5.044225      3.840847
  C      -7.454525     -5.945098      4.625288
  C      -8.550193     -5.526877      5.365426
  C      -8.916338     -4.182793      5.311564
  F      -9.966129     -3.761713      6.058103
  C      -8.241299     -3.271121      4.526930
  C      -7.131114     -3.679243      3.763402
  C      -6.457760     -2.750797      2.863748
  O      -5.257001     -2.955695      2.447519
  C      -7.110810     -1.580108      2.288217
  F      -6.186939     -0.735652      1.735254
  S      -8.700462     -1.221456      2.111319
  C      -2.497101     -5.421215      5.711731
  C      -1.360201     -5.991877      6.358462
  C      -1.264363     -6.125733      7.728878
  C      -2.319311     -5.657964      8.518327
  F      -2.242812     -5.809997      9.867521
  C      -3.392288     -5.001990      7.974090
  C      -3.501284     -4.821630      6.570184
  C      -4.498204     -3.943525      6.031635
  O      -4.414536     -3.548436      4.777589
  C      -5.572827     -3.314522      6.766644
  F      -5.918839     -2.114897      6.198751
  S      -6.447463     -3.845762      8.046288
  H      -4.238192     -2.576722     -0.960910
  H      -4.255429     -0.163598     -1.486692
  H      -2.143651      0.689435      2.145874
  H      -7.126181     -6.979095      4.711944
  H      -9.098096     -6.217512      6.006452
  H      -8.560387     -2.232496      4.520581
  H      -0.504860     -6.316322      5.773380
  H      -0.381624     -6.565893      8.192843
  H      -4.157229     -4.588082      8.627276
  N      -4.915242     -7.936398      6.171181
  H      -4.102465     -8.283139      6.688185
  H      -5.729887     -8.374338      6.609738
  H      -4.978225     -6.941400      6.407035
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.874496454300
  N      -3.182896     -3.709033      1.219498
  C      -3.330344     -4.628701      0.098860
  C      -2.719189     -5.926285      0.558458
  N      -3.354054     -6.297592      1.846486
  C      -4.637053     -7.010584      1.616981
  C      -5.473021     -6.903870      2.870726
  N      -5.541164     -5.480571      3.200043
  Mo     -3.859688     -4.368427      3.115340
  N      -2.638241     -5.463401      4.345109
  C      -1.651552     -6.230469      3.576327
  C      -2.432026     -7.133815      2.653834
  H      -1.021921     -6.867019      4.205916
  H      -0.986605     -5.546414      3.022964
  H      -3.021924     -7.829910      3.263753
  H      -1.779083     -7.718842      1.987292
  H      -6.477670     -7.305680      2.668712
  H      -5.045319     -7.481552      3.711562
  H      -5.162067     -6.515327      0.788478
  H      -4.436087     -8.056467      1.331983
  H      -2.790111     -4.253220     -0.784362
  H      -4.387646     -4.767362     -0.199157
  H      -1.647371     -5.770028      0.740569
  H      -2.839766     -6.743043     -0.171942
  C      -3.172631     -2.365964      0.911927
  C      -3.756139     -1.878953     -0.283458
  C      -3.783749     -0.527987     -0.582499
  C      -3.207359      0.374487      0.314940
  F      -3.272694      1.700636      0.036964
  C      -2.582999     -0.042698      1.469589
  C      -2.538550     -1.416012      1.782611
  C      -1.831659     -1.906372      2.949596
  O      -2.141153     -3.006315      3.501175
  C      -0.662618     -1.210720      3.525674
  F      -0.375427     -1.710196      4.758298
  S       0.323807     -0.090371      2.867081
  C      -6.689788     -5.044861      3.848051
  C      -7.441460     -5.946058      4.636145
  C      -8.536744     -5.529275      5.377529
  C      -8.906602     -4.185932      5.322017
  F      -9.955819     -3.766374      6.070087
  C      -8.236028     -3.274509      4.533527
  C      -7.126508     -3.681722      3.768194
  C      -6.459245     -2.754005      2.863954
  O      -5.258985     -2.953593      2.446071
  C      -7.120282     -1.588354      2.284521
  F      -6.201711     -0.736906      1.734995
  S      -8.712534     -1.246888      2.101178
  C      -2.509675     -5.430305      5.715871
  C      -1.390244     -6.026267      6.370827
  C      -1.308529     -6.170549      7.741074
  C      -2.361224     -5.686259      8.523875
  F      -2.299424     -5.846111      9.872948
  C      -3.417019     -5.008834      7.973293
  C      -3.511764     -4.819920      6.569260
  C      -4.493404     -3.926350      6.028686
  O      -4.401091     -3.533469      4.773661
  C      -5.563146     -3.282054      6.756295
  F      -5.900019     -2.085782      6.174763
  S      -6.444613     -3.786980      8.042642
  H      -4.254805     -2.571692     -0.959069
  H      -4.275631     -0.157924     -1.482541
  H      -2.140855      0.692263      2.137757
  H      -7.110941     -6.979253      4.725020
  H      -9.081790     -6.219911      6.020984
  H      -8.557342     -2.236596      4.526106
  H      -0.535000     -6.365844      5.794521
  H      -0.438564     -6.631054      8.209258
  H      -4.181113     -4.585249      8.621425
  N      -4.904151     -7.941720      6.174880
  H      -4.085996     -8.285015      6.685523
  H      -5.714998     -8.377105      6.623144
  H      -4.966268     -6.946052      6.408730
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.874551295863
  N      -3.189335     -3.704426      1.214386
  C      -3.334200     -4.626234      0.095106
  C      -2.714061     -5.919574      0.556130
  N      -3.342105     -6.289989      1.847753
  C      -4.623915     -7.007736      1.625110
  C      -5.456280     -6.900681      2.881732
  N      -5.529008     -5.477040      3.208121
  Mo     -3.851096     -4.360843      3.113422
  N      -2.635844     -5.457063      4.347486
  C      -1.640219     -6.209312      3.575335
  C      -2.412847     -7.120655      2.653268
  H      -0.995731     -6.837442      4.197556
  H      -0.990210     -5.512209      3.020875
  H      -2.996694     -7.821031      3.264078
  H      -1.755962     -7.699415      1.985372
  H      -6.460277     -7.305773      2.682372
  H      -5.025788     -7.476115      3.722672
  H      -5.153909     -6.516848      0.797271
  H      -4.420329     -8.053703      1.342329
  H      -2.798465     -4.248195     -0.789614
  H      -4.391449     -4.771825     -0.199580
  H      -1.642326     -5.756645      0.732894
  H      -2.833140     -6.739223     -0.171300
  C      -3.179643     -2.361891      0.906968
  C      -3.769773     -1.874291     -0.284945
  C      -3.800762     -0.522982     -0.581496
  C      -3.221128      0.378809      0.314957
  F      -3.290622      1.705207      0.039638
  C      -2.589252     -0.039203      1.465183
  C      -2.540600     -1.413032      1.775256
  C      -1.820080     -1.906940      2.932579
  O      -2.122733     -3.009869      3.483602
  C      -0.644200     -1.213246      3.495722
  F      -0.338301     -1.719794      4.721098
  S       0.330179     -0.086517      2.829372
  C      -6.677078     -5.043349      3.857978
  C      -7.422698     -5.943840      4.652822
  C      -8.517378     -5.528019      5.395598
  C      -8.893396     -4.186370      5.335129
  F      -9.942105     -3.767969      6.084339
  C      -8.229170     -3.276160      4.540038
  C      -7.120264     -3.682818      3.773424
  C      -6.460654     -2.756820      2.862396
  O      -5.260713     -2.949693      2.442967
  C      -7.132000     -1.598246      2.278052
  F      -6.220850     -0.739742      1.728462
  S      -8.727411     -1.276543      2.089933
  C      -2.524506     -5.441258      5.720310
  C      -1.429360     -6.071596      6.384034
  C      -1.364624     -6.226400      7.754078
  C      -2.410849     -5.717434      8.529771
  F      -2.365687     -5.884705      9.878525
  C      -3.444515     -5.012532      7.972051
  C      -3.522735     -4.816051      6.568079
  C      -4.486663     -3.904757      6.024406
  O      -4.384418     -3.516275      4.768473
  C      -5.551880     -3.244954      6.743805
  F      -5.882073     -2.054810      6.145291
  S      -6.439164     -3.722218      8.037556
  H      -4.271173     -2.566909     -0.958750
  H      -4.297986     -0.151734     -1.478085
  H      -2.143761      0.695057      2.131892
  H      -7.088531     -6.975593      4.745416
  H      -9.057911     -6.217911      6.043665
  H      -8.554563     -2.239510      4.528654
  H      -0.578380     -6.436002      5.816846
  H      -0.512445     -6.714636      8.226768
  H      -4.205801     -4.574769      8.614163
  N      -4.892095     -7.951447      6.175147
  H      -4.067387     -8.292311      6.676841
  H      -5.697272     -8.385178      6.635236
  H      -4.951679     -6.955363      6.408502
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.874663329808
  N      -3.199197     -3.697916      1.205994
  C      -3.339942     -4.622794      0.088788
  C      -2.704092     -5.908712      0.551516
  N      -3.319697     -6.277505      1.849762
  C      -4.598894     -7.004012      1.639180
  C      -5.426221     -6.895942      2.899524
  N      -5.507693     -5.471520      3.220122
  Mo     -3.836076     -4.348433      3.110137
  N      -2.632011     -5.445955      4.352638
  C      -1.620488     -6.171202      3.574832
  C      -2.377580     -7.097034      2.652903
  H      -0.949221     -6.781827      4.184928
  H      -0.997410     -5.451929      3.018437
  H      -2.949597     -7.806846      3.263949
  H      -1.712386     -7.664170      1.983529
  H      -6.428594     -7.307758      2.705019
  H      -4.990086     -7.466166      3.741126
  H      -5.136239     -6.521452      0.811348
  H      -4.391149     -8.050546      1.361455
  H      -2.812297     -4.240196     -0.798677
  H      -4.396892     -4.779842     -0.200494
  H      -1.632634     -5.734706      0.719103
  H      -2.820581     -6.733257     -0.170819
  C      -3.192016     -2.355626      0.899574
  C      -3.793294     -1.867383     -0.286437
  C      -3.831453     -0.515440     -0.578232
  C      -3.248012      0.385595      0.317037
  F      -3.326310      1.712451      0.047184
  C      -2.603199     -0.033526      1.459620
  C      -2.545451     -1.408260      1.763916
  C      -1.800873     -1.907984      2.903493
  O      -2.091190     -3.015858      3.453604
  C      -0.612928     -1.217729      3.442477
  F      -0.270069     -1.740054      4.651799
  S       0.336736     -0.075291      2.765958
  C      -6.655092     -5.042066      3.873732
  C      -7.390380     -5.942910      4.677920
  C      -8.483671     -5.529861      5.424171
  C      -8.869579     -4.191016      5.358708
  F      -9.916779     -3.775754      6.111411
  C      -8.216317     -3.281400      4.554009
  C      -7.109468     -3.686026      3.783276
  C      -6.463301     -2.762609      2.860704
  O      -5.264138     -2.944539      2.437428
  C      -7.152106     -1.616486      2.268821
  F      -6.253911     -0.746368      1.717876
  S      -8.752390     -1.325160      2.076162
  C      -2.552097     -5.460746      5.727667
  C      -1.504487     -6.153752      6.404916
  C      -1.470408     -6.325037      7.774198
  C      -2.500187     -5.768923      8.538720
  F      -2.483570     -5.947105      9.886511
  C      -3.491808     -5.014290      7.969752
  C      -3.541645     -4.807205      6.566228
  C      -4.472487     -3.864171      6.016693
  O      -4.356464     -3.487994      4.758410
  C      -5.522297     -3.168651      6.724865
  F      -5.833110     -1.988041      6.096721
  S      -6.416199     -3.589960      8.034262
  H      -4.298354     -2.560661     -0.956960
  H      -4.337999     -0.142582     -1.468900
  H      -2.153288      0.699928      2.124222
  H      -7.049817     -6.972332      4.773874
  H      -9.016236     -6.219762      6.078863
  H      -8.548472     -2.246947      4.537884
  H      -0.666669     -6.566018      5.851605
  H      -0.653362     -6.864084      8.253645
  H      -4.245150     -4.549110      8.601948
  N      -4.874397     -7.967188      6.173236
  H      -4.038779     -8.306039      6.658263
  H      -5.669073     -8.400055      6.652120
  H      -4.928761     -6.970845      6.407273
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.874755976922
  N      -3.208574     -3.692014      1.198392
  C      -3.345400     -4.619883      0.083166
  C      -2.693861     -5.898350      0.547348
  N      -3.296933     -6.265315      1.852219
  C      -4.573490     -7.000316      1.653595
  C      -5.395967     -6.890995      2.917364
  N      -5.486036     -5.465813      3.232396
  Mo     -3.820261     -4.336572      3.107355
  N      -2.627979     -5.435428      4.358067
  C      -1.600839     -6.133264      3.574995
  C      -2.342048     -7.073584      2.653127
  H      -0.903437     -6.725113      4.173011
  H      -1.005477     -5.392736      3.016800
  H      -2.902116     -7.792565      3.264457
  H      -1.668722     -7.629073      1.982387
  H      -6.396704     -7.309316      2.727534
  H      -4.954442     -7.456089      3.759635
  H      -5.117930     -6.526025      0.825789
  H      -4.361690     -8.047400      1.380931
  H      -2.826082     -4.232740     -0.807082
  H      -4.401959     -4.788358     -0.200507
  H      -1.622829     -5.713369      0.705564
  H      -2.807793     -6.727745     -0.169861
  C      -3.203972     -2.349843      0.893124
  C      -3.816444     -1.861053     -0.286878
  C      -3.862004     -0.508513     -0.573813
  C      -3.274980      0.391873      0.320287
  F      -3.362316      1.719117      0.056045
  C      -2.617262     -0.028184      1.455099
  C      -2.550183     -1.403761      1.753441
  C      -1.781930     -1.908972      2.874717
  O      -2.059836     -3.021883      3.423309
  C      -0.582692     -1.221820      3.389453
  F      -0.203403     -1.759747      4.581400
  S       0.341979     -0.063502      2.704079
  C      -6.632763     -5.040600      3.889695
  C      -7.357854     -5.941684      4.702988
  C      -8.449817     -5.531338      5.452569
  C      -8.845513     -4.195351      5.382191
  F      -9.891260     -3.783149      6.138231
  C      -8.203059     -3.286488      4.568091
  C      -7.098212     -3.689237      3.793441
  C      -6.465197     -2.768874      2.859512
  O      -5.266923     -2.940155      2.432541
  C      -7.171068     -1.635429      2.260038
  F      -6.285845     -0.753994      1.707795
  S      -8.775606     -1.374418      2.062787
  C      -2.580136     -5.480073      5.733857
  C      -1.583249     -6.233622      6.422247
  C      -1.580305     -6.420458      7.790030
  C      -2.590875     -5.818469      8.544749
  F      -2.602742     -6.006899      9.890974
  C      -3.538354     -5.015706      7.966303
  C      -3.559878     -4.798593      6.563815
  C      -4.456892     -3.824593      6.009123
  O      -4.327652     -3.460473      4.748683
  C      -5.490037     -3.094230      6.706493
  F      -5.782225     -1.923846      6.049868
  S      -6.388231     -3.459713      8.030506
  H      -4.324980     -2.555088     -0.954121
  H      -4.377893     -0.134178     -1.458463
  H      -2.163146      0.704557      2.117601
  H      -7.010993     -6.968758      4.802246
  H      -8.974542     -6.221158      6.113716
  H      -8.541901     -2.254279      4.547220
  H      -0.762108     -6.692698      5.881490
  H      -0.801075     -7.008655      8.274609
  H      -4.282238     -4.523624      8.589333
  N      -4.856602     -7.983099      6.171822
  H      -4.010467     -8.320003      6.639992
  H      -5.640389     -8.415326      6.668985
  H      -4.905649     -6.986536      6.406619
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.874842671091
  N      -3.217988     -3.688027      1.193236
  C      -3.343166     -4.618951      0.079480
  C      -2.676778     -5.889227      0.548221
  N      -3.273813     -6.254611      1.856540
  C      -4.548627     -6.994175      1.663567
  C      -5.371015     -6.884534      2.927727
  N      -5.465940     -5.459372      3.241395
  Mo     -3.805145     -4.325819      3.106530
  N      -2.625492     -5.426275      4.365097
  C      -1.585515     -6.103790      3.580448
  C      -2.312485     -7.055573      2.658115
  H      -0.865714     -6.676336      4.170358
  H      -1.014247     -5.346204      3.020690
  H      -2.865431     -7.780398      3.268875
  H      -1.632058     -7.603552      1.988519
  H      -6.370972     -7.304841      2.737327
  H      -4.928980     -7.448527      3.770424
  H      -5.095067     -6.526065      0.833860
  H      -4.334938     -8.042246      1.395720
  H      -2.828657     -4.225991     -0.810859
  H      -4.397329     -4.800843     -0.204219
  H      -1.607230     -5.692906      0.702422
  H      -2.783981     -6.723378     -0.164565
  C      -3.216361     -2.345817      0.889207
  C      -3.837305     -1.857334     -0.286454
  C      -3.891593     -0.504271     -0.568431
  C      -3.305312      0.396288      0.326442
  F      -3.403269      1.723725      0.068229
  C      -2.637259     -0.023879      1.455183
  C      -2.558853     -1.400086      1.747181
  C      -1.768545     -1.910329      2.850762
  O      -2.033413     -3.029636      3.395575
  C      -0.560727     -1.225358      3.344248
  F      -0.145080     -1.782049      4.515966
  S       0.336723     -0.046159      2.656895
  C      -6.612450     -5.038426      3.902653
  C      -7.326483     -5.940311      4.724718
  C      -8.417388     -5.533549      5.477825
  C      -8.824281     -4.201041      5.402847
  F      -9.868668     -3.792670      6.162327
  C      -8.193502     -3.292509      4.579197
  C      -7.090437     -3.692662      3.800847
  C      -6.469297     -2.774643      2.857189
  O      -5.271012     -2.933438      2.429786
  C      -7.192134     -1.654608      2.248931
  F      -6.320100     -0.759475      1.699844
  S      -8.800223     -1.427624      2.042230
  C      -2.606552     -5.497584      5.739923
  C      -1.667083     -6.316561      6.432254
  C      -1.687047     -6.511592      7.799013
  C      -2.663076     -5.852101      8.550220
  F      -2.692584     -6.041498      9.895678
  C      -3.564083     -5.000164      7.966721
  C      -3.567666     -4.782518      6.564750
  C      -4.434493     -3.781833      6.005787
  O      -4.301578     -3.435213      4.741082
  C      -5.449704     -3.019583      6.695232
  F      -5.737445     -1.867017      6.005306
  S      -6.337101     -3.324402      8.043052
  H      -4.346093     -2.553398     -0.951536
  H      -4.414909     -0.129268     -1.448418
  H      -2.182076      0.708700      2.117114
  H      -6.972873     -6.964921      4.826301
  H      -8.933549     -6.223997      6.145143
  H      -8.539901     -2.262909      4.553230
  H      -0.878059     -6.834467      5.896990
  H      -0.951067     -7.153048      8.283673
  H      -4.289202     -4.474223      8.584202
  N      -4.844259     -7.997074      6.158093
  H      -3.988164     -8.337798      6.605421
  H      -5.616822     -8.432154      6.670175
  H      -4.886361     -7.002462      6.403016
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.874906567979
  N      -3.219950     -3.691456      1.194794
  C      -3.330186     -4.622683      0.080355
  C      -2.663784     -5.890920      0.555403
  N      -3.271196     -6.256665      1.858928
  C      -4.547390     -6.990794      1.656495
  C      -5.377931     -6.882256      2.915937
  N      -5.467822     -5.458203      3.235363
  Mo     -3.806677     -4.326958      3.107673
  N      -2.629997     -5.428402      4.367460
  C      -1.591445     -6.113487      3.588039
  C      -2.319051     -7.062942      2.665399
  H      -0.872363     -6.682074      4.184000
  H      -1.017554     -5.358373      3.027570
  H      -2.878331     -7.784345      3.274426
  H      -1.638636     -7.616646      2.000276
  H      -6.379035     -7.296062      2.717529
  H      -4.943028     -7.451702      3.758561
  H      -5.085468     -6.520829      0.822614
  H      -4.337155     -8.040028      1.389714
  H      -2.809541     -4.226800     -0.805145
  H      -4.380560     -4.809228     -0.214018
  H      -1.596000     -5.692821      0.718757
  H      -2.763081     -6.725709     -0.157848
  C      -3.219055     -2.348586      0.892266
  C      -3.835108     -1.860268     -0.285945
  C      -3.892257     -0.506892     -0.565909
  C      -3.314186      0.393986      0.333819
  F      -3.415782      1.721513      0.078253
  C      -2.650183     -0.026176      1.465094
  C      -2.567370     -1.402471      1.754733
  C      -1.777054     -1.913608      2.858256
  O      -2.038842     -3.036608      3.398216
  C      -0.572755     -1.227441      3.356224
  F      -0.151433     -1.794004      4.521711
  S       0.316489     -0.034254      2.682101
  C      -6.614785     -5.037580      3.898193
  C      -7.326374     -5.941027      4.720133
  C      -8.417214     -5.536103      5.474589
  C      -8.827138     -4.204752      5.400371
  F      -9.871303     -3.798150      6.160873
  C      -8.199126     -3.295058      4.575453
  C      -7.096244     -3.693462      3.796415
  C      -6.475007     -2.773822      2.853509
  O      -5.274990     -2.927853      2.430889
  C      -7.200496     -1.656505      2.242878
  F      -6.330801     -0.756671      1.698262
  S      -8.809066     -1.437914      2.030507
  C      -2.606813     -5.496953      5.741722
  C      -1.678654     -6.332819      6.426723
  C      -1.682902     -6.513261      7.795938
  C      -2.630863     -5.823592      8.554945
  F      -2.639854     -5.993988      9.902943
  C      -3.527981     -4.964052      7.974975
  C      -3.550824     -4.765962      6.570972
  C      -4.422406     -3.769590      6.010947
  O      -4.305587     -3.436685      4.742009
  C      -5.433123     -3.004956      6.704919
  F      -5.744159     -1.867970      6.000013
  S      -6.293624     -3.292110      8.074509
  H      -4.337903     -2.558149     -0.953699
  H      -4.412369     -0.132114     -1.447916
  H      -2.200620      0.706625      2.130636
  H      -6.971403     -6.965388      4.819196
  H      -8.931265     -6.228181      6.141939
  H      -8.548031     -2.266296      4.548188
  H      -0.917641     -6.882510      5.881966
  H      -0.956284     -7.169319      8.275291
  H      -4.235592     -4.419750      8.596740
  N      -4.860988     -7.999855      6.129869
  H      -4.004781     -8.353797      6.566766
  H      -5.632353     -8.441152      6.638386
  H      -4.897006     -7.009681      6.393379
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.874926524006
  N      -3.223781     -3.690149      1.191910
  C      -3.333274     -4.622368      0.078116
  C      -2.660668     -5.887435      0.553410
  N      -3.262375     -6.252619      1.859921
  C      -4.537115     -6.991351      1.662486
  C      -5.365905     -6.881866      2.922747
  N      -5.460502     -5.457252      3.239262
  Mo     -3.801577     -4.323855      3.105856
  N      -2.630139     -5.425614      4.368844
  C      -1.583761     -6.097008      3.588188
  C      -2.303518     -7.053376      2.665333
  H      -0.855166     -6.655212      4.182158
  H      -1.021474     -5.333643      3.027144
  H      -2.856573     -7.779591      3.274458
  H      -1.619262     -7.601286      1.999468
  H      -6.365843     -7.299826      2.726935
  H      -4.927894     -7.447544      3.766219
  H      -5.078540     -6.525565      0.828448
  H      -4.324266     -8.040656      1.398121
  H      -2.815958     -4.224991     -0.808642
  H      -4.383498     -4.812880     -0.213974
  H      -1.593181     -5.684808      0.713015
  H      -2.758865     -6.724187     -0.157698
  C      -3.222949     -2.347046      0.890351
  C      -3.841985     -1.858031     -0.285898
  C      -3.900992     -0.504356     -0.563720
  C      -3.321667      0.395751      0.336070
  F      -3.425824      1.723517      0.082869
  C      -2.653567     -0.025250      1.464563
  C      -2.568361     -1.401951      1.751694
  C      -1.770163     -1.915384      2.848193
  O      -2.027214     -3.040395      3.386463
  C      -0.562599     -1.230083      3.338376
  F      -0.129131     -1.802663      4.496627
  S       0.317207     -0.029840      2.664086
  C      -6.607781     -5.038964      3.903014
  C      -7.318340     -5.944378      4.723731
  C      -8.408713     -5.541245      5.479747
  C      -8.819609     -4.209961      5.408168
  F      -9.863137     -3.805228      6.170542
  C      -8.193919     -3.299037      4.582909
  C      -7.091987     -3.696015      3.801710
  C      -6.476352     -2.776991      2.854774
  O      -5.277364     -2.927459      2.428747
  C      -7.208730     -1.664328      2.243170
  F      -6.344598     -0.761369      1.695128
  S      -8.818795     -1.455152      2.033380
  C      -2.616813     -5.502798      5.742394
  C      -1.704779     -6.355121      6.429356
  C      -1.720016     -6.541420      7.797776
  C      -2.660656     -5.839297      8.554578
  F      -2.679236     -6.014252      9.901852
  C      -3.541920     -4.964651      7.973103
  C      -3.555866     -4.762391      6.569573
  C      -4.414133     -3.754918      6.007900
  O      -4.294109     -3.428415      4.737748
  C      -5.413083     -2.973663      6.700478
  F      -5.716426     -1.840234      5.985967
  S      -6.267776     -3.236945      8.078303
  H      -4.345942     -2.555805     -0.952952
  H      -4.423808     -0.128590     -1.443693
  H      -2.202248      0.707012      2.129503
  H      -6.962585     -6.968629      4.820706
  H      -8.921728     -6.234669      6.146496
  H      -8.544434     -2.270819      4.556163
  H      -0.952306     -6.918790      5.886949
  H      -1.007422     -7.212003      8.278068
  H      -4.245382     -4.412703      8.592860
  N      -4.868042     -8.005890      6.131617
  H      -4.010088     -8.357767      6.566775
  H      -5.636853     -8.447776      6.643567
  H      -4.903926     -7.015116      6.393017
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.874944104987
  N      -3.222531     -3.690446      1.192072
  C      -3.336660     -4.622206      0.078327
  C      -2.665451     -5.888361      0.551743
  N      -3.265453     -6.254019      1.858871
  C      -4.539917     -6.993769      1.662443
  C      -5.367452     -6.884285      2.923165
  N      -5.463476     -5.459467      3.238817
  Mo     -3.803942     -4.325647      3.105307
  N      -2.629753     -5.426567      4.366617
  C      -1.584165     -6.099355      3.586352
  C      -2.305088     -7.054503      2.662903
  H      -0.860120     -6.660168      4.183255
  H      -1.017711     -5.338459      3.025972
  H      -2.857608     -7.781318      3.271855
  H      -1.621558     -7.601764      1.995806
  H      -6.366842     -7.304261      2.729135
  H      -4.927650     -7.448313      3.766817
  H      -5.082892     -6.527784      0.829414
  H      -4.326029     -8.042544      1.397158
  H      -2.820019     -4.226301     -0.809527
  H      -4.388002     -4.809976     -0.211576
  H      -1.597572     -5.686967      0.710363
  H      -2.765592     -6.724471     -0.159809
  C      -3.220841     -2.347358      0.890395
  C      -3.839560     -1.857978     -0.285813
  C      -3.896391     -0.504347     -0.564523
  C      -3.314912      0.395321      0.334194
  F      -3.416523      1.723183      0.079831
  C      -2.647311     -0.026009      1.462832
  C      -2.565028     -1.402732      1.751181
  C      -1.770037     -1.915609      2.850210
  O      -2.029456     -3.039117      3.389691
  C      -0.563240     -1.230217      3.343190
  F      -0.136128     -1.799092      4.505463
  S       0.321658     -0.034367      2.668118
  C      -6.611297     -5.040957      3.901028
  C      -7.326598     -5.947379      4.716706
  C      -8.417074     -5.543713      5.472208
  C      -8.823173     -4.210717      5.404949
  F      -9.866575     -3.805424      6.167478
  C      -8.193598     -3.298754      4.583971
  C      -7.091661     -3.696051      3.802738
  C      -6.474984     -2.776350      2.857150
  O      -5.276873     -2.929759      2.428573
  C      -7.205221     -1.661293      2.248365
  F      -6.339371     -0.761508      1.697207
  S      -8.815091     -1.445040      2.043641
  C      -2.611102     -5.498437      5.740473
  C      -1.684534     -6.335871      6.427836
  C      -1.699490     -6.524667      7.795755
  C      -2.653215     -5.838933      8.551641
  F      -2.673606     -6.018710      9.898425
  C      -3.543923     -4.973905      7.970952
  C      -3.556924     -4.766682      6.567802
  C      -4.418681     -3.762044      6.006882
  O      -4.296802     -3.431635      4.737980
  C      -5.418775     -2.983687      6.701320
  F      -5.716429     -1.843694      5.994800
  S      -6.277899     -3.258635      8.073344
  H      -4.344973     -2.554888     -0.952655
  H      -4.418798     -0.128312     -1.444623
  H      -2.194625      0.706093      2.127001
  H      -6.973724     -6.972807      4.810999
  H      -8.933643     -6.237814      6.135460
  H      -8.541469     -2.269589      4.560248
  H      -0.920418     -6.883598      5.885290
  H      -0.976642     -7.183288      8.277261
  H      -4.254543     -4.431960      8.591341
  N      -4.877141     -8.002174      6.141495
  H      -4.021853     -8.350180      6.584926
  H      -5.648839     -8.443067      6.649950
  H      -4.916467     -7.009883      6.396360
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.875307911107
  N      -3.220015     -3.682775      1.180761
  C      -3.326977     -4.617956      0.070106
  C      -2.649319     -5.878845      0.548164
  N      -3.247285     -6.243850      1.856446
  C      -4.519891     -6.986876      1.661740
  C      -5.350866     -6.875205      2.919965
  N      -5.451301     -5.449794      3.233023
  Mo     -3.794880     -4.310532      3.098115
  N      -2.624994     -5.407131      4.361710
  C      -1.573572     -6.081275      3.590818
  C      -2.285521     -7.039517      2.663850
  H      -0.848734     -6.629887      4.198681
  H      -1.006619     -5.321018      3.030276
  H      -2.838986     -7.768927      3.268639
  H      -1.597400     -7.584360      1.999426
  H      -6.348609     -7.298567      2.725916
  H      -4.910948     -7.436338      3.765736
  H      -5.061220     -6.524135      0.825717
  H      -4.303958     -8.036164      1.400491
  H      -2.810745     -4.222138     -0.818111
  H      -4.376884     -4.811408     -0.221429
  H      -1.582636     -5.671426      0.707601
  H      -2.744603     -6.717613     -0.160850
  C      -3.223516     -2.340098      0.876261
  C      -3.846400     -1.855552     -0.299428
  C      -3.910505     -0.502437     -0.579596
  C      -3.332430      0.400918      0.317400
  F      -3.441836      1.728183      0.062393
  C      -2.660535     -0.015764      1.445344
  C      -2.569916     -1.391849      1.734843
  C      -1.767583     -1.900360      2.831482
  O      -2.022069     -3.024665      3.373532
  C      -0.561364     -1.211655      3.318107
  F      -0.117098     -1.790488      4.469608
  S       0.310874     -0.002864      2.648407
  C      -6.596755     -5.033736      3.901750
  C      -7.304415     -5.939817      4.724681
  C      -8.383922     -5.533650      5.494800
  C      -8.786296     -4.199370      5.435955
  F      -9.816625     -3.791919      6.215462
  C      -8.165811     -3.287753      4.607679
  C      -7.075681     -3.687218      3.811089
  C      -6.471165     -2.768452      2.856298
  O      -5.276616     -2.919305      2.418955
  C      -7.212508     -1.659832      2.249895
  F      -6.356868     -0.760515      1.682466
  S      -8.825574     -1.452492      2.062255
  C      -2.631969     -5.498296      5.734233
  C      -1.747680     -6.382835      6.416962
  C      -1.782530     -6.586610      7.782170
  C      -2.716872     -5.874024      8.536982
  F      -2.755142     -6.067002      9.881589
  C      -3.577805     -4.977631      7.957985
  C      -3.573100     -4.754803      6.557161
  C      -4.417010     -3.733968      5.994064
  O      -4.292844     -3.409666      4.724625
  C      -5.412949     -2.943611      6.682612
  F      -5.706226     -1.811131      5.962437
  S      -6.285661     -3.206514      8.048033
  H      -4.349613     -2.556343     -0.963851
  H      -4.436079     -0.129954     -1.459366
  H      -2.210527      0.719470      2.107842
  H      -6.952101     -6.965882      4.813156
  H      -8.893858     -6.227320      6.163719
  H      -8.511027     -2.257418      4.590142
  H      -1.009340     -6.960382      5.869432
  H      -1.092215     -7.280309      8.262384
  H      -4.280182     -4.425317      8.578624
  N      -4.860093     -8.083305      6.230333
  H      -3.995258     -8.424526      6.660831
  H      -5.620104     -8.537486      6.744623
  H      -4.908525     -7.093293      6.491373
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.875322906642
  N      -3.210022     -3.683272      1.168653
  C      -3.315629     -4.625884      0.065116
  C      -2.635910     -5.881506      0.549014
  N      -3.226952     -6.245231      1.860895
  C      -4.493594     -7.001707      1.676943
  C      -5.326555     -6.880007      2.932713
  N      -5.442679     -5.451133      3.227411
  Mo     -3.793683     -4.299092      3.092091
  N      -2.629951     -5.386643      4.356598
  C      -1.564291     -6.058768      3.607089
  C      -2.256336     -7.025933      2.674283
  H      -0.845567     -6.580983      4.246281
  H      -0.989022     -5.304253      3.046311
  H      -2.808116     -7.763668      3.270788
  H      -1.558138     -7.562847      2.013734
  H      -6.318261     -7.320810      2.750293
  H      -4.876418     -7.423118      3.785663
  H      -5.037695     -6.549456      0.836334
  H      -4.268899     -8.051291      1.426176
  H      -2.797026     -4.238311     -0.825777
  H      -4.365540     -4.819027     -0.227814
  H      -1.569909     -5.669390      0.708927
  H      -2.728854     -6.723695     -0.156065
  C      -3.220725     -2.341686      0.855887
  C      -3.842950     -1.867158     -0.323303
  C      -3.913935     -0.515527     -0.611126
  C      -3.343155      0.395227      0.282083
  F      -3.458898      1.721237      0.019990
  C      -2.672445     -0.011502      1.414545
  C      -2.575555     -1.385817      1.712690
  C      -1.775722     -1.879403      2.819936
  O      -2.029285     -2.999359      3.372119
  C      -0.577334     -1.181287      3.308301
  F      -0.129749     -1.758943      4.459890
  S       0.285691      0.043198      2.653655
  C      -6.581072     -5.039403      3.910014
  C      -7.273964     -5.943391      4.748316
  C      -8.332084     -5.530550      5.544740
  C      -8.724280     -4.193479      5.498707
  F      -9.729817     -3.780029      6.308710
  C      -8.118732     -3.282943      4.658275
  C      -7.050417     -3.686554      3.834425
  C      -6.466070     -2.766572      2.865808
  O      -5.278630     -2.918822      2.408186
  C      -7.220547     -1.661527      2.276402
  F      -6.380054     -0.772666      1.668583
  S      -8.837764     -1.436989      2.151277
  C      -2.677666     -5.509318      5.726241
  C      -1.834653     -6.443826      6.394590
  C      -1.893597     -6.672969      7.754389
  C      -2.816689     -5.945642      8.509142
  F      -2.880378     -6.164402      9.849352
  C      -3.650305     -5.018463      7.938312
  C      -3.620511     -4.762434      6.542722
  C      -4.439250     -3.720817      5.979182
  O      -4.309907     -3.397517      4.710936
  C      -5.418528     -2.907862      6.668857
  F      -5.664151     -1.754125      5.964783
  S      -6.297307     -3.160516      8.029311
  H      -4.340675     -2.573858     -0.985423
  H      -4.438179     -0.151048     -1.495079
  H      -2.229044      0.730620      2.073809
  H      -6.920375     -6.969664      4.830703
  H      -8.829695     -6.221230      6.225933
  H      -8.456712     -2.249756      4.653854
  H      -1.122556     -7.038114      5.829806
  H      -1.238110     -7.401611      8.232064
  H      -4.350222     -4.468456      8.564388
  N      -4.808319     -8.012065      6.203785
  H      -3.933851     -8.339967      6.623594
  H      -5.555469     -8.486953      6.717942
  H      -4.876600     -7.024627      6.467565
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.875810216793
  N      -3.207669     -3.678750      1.166814
  C      -3.314477     -4.623257      0.064508
  C      -2.633355     -5.878535      0.547568
  N      -3.219552     -6.243097      1.861432
  C      -4.484240     -7.004508      1.685654
  C      -5.315359     -6.878244      2.943031
  N      -5.437268     -5.448564      3.228428
  Mo     -3.791885     -4.291964      3.092348
  N      -2.633740     -5.381235      4.355135
  C      -1.560190     -6.035967      3.601589
  C      -2.241356     -7.015618      2.674077
  H      -0.824102     -6.537118      4.236187
  H      -1.003520     -5.272406      3.034090
  H      -2.785043     -7.759193      3.271112
  H      -1.538506     -7.544489      2.012120
  H      -6.305418     -7.325089      2.765947
  H      -4.861296     -7.415268      3.798309
  H      -5.031561     -6.556937      0.844638
  H      -4.257392     -8.054568      1.439241
  H      -2.796532     -4.237220     -0.827538
  H      -4.364738     -4.816714     -0.227451
  H      -1.567122     -5.664893      0.704411
  H      -2.727204     -6.720996     -0.157204
  C      -3.221044     -2.337362      0.853567
  C      -3.843891     -1.863812     -0.325593
  C      -3.918713     -0.512131     -0.612557
  C      -3.351197      0.399434      0.281918
  F      -3.470427      1.725344      0.020904
  C      -2.680217     -0.006121      1.414725
  C      -2.579524     -1.380275      1.712050
  C      -1.777207     -1.870903      2.819260
  O      -2.028444     -2.991237      3.372647
  C      -0.578219     -1.171672      3.302763
  F      -0.125304     -1.748714      4.452953
  S       0.275924      0.062000      2.652760
  C      -6.574918     -5.038920      3.911515
  C      -7.261325     -5.941576      4.756399
  C      -8.329109     -5.532147      5.541699
  C      -8.735495     -4.200276      5.478580
  F      -9.752380     -3.790142      6.276046
  C      -8.132024     -3.290633      4.635544
  C      -7.053365     -3.690039      3.823466
  C      -6.466223     -2.767733      2.857347
  O      -5.275016     -2.913907      2.406078
  C      -7.222028     -1.666271      2.264522
  F      -6.382106     -0.775524      1.657948
  S      -8.839238     -1.439988      2.141432
  C      -2.689187     -5.515337      5.726549
  C      -1.858172     -6.461819      6.393381
  C      -1.896557     -6.671058      7.757384
  C      -2.790655     -5.913649      8.516759
  F      -2.832570     -6.108200      9.861572
  C      -3.620132     -4.983037      7.945496
  C      -3.610573     -4.748155      6.546076
  C      -4.425098     -3.705748      5.983730
  O      -4.307681     -3.390959      4.711261
  C      -5.374454     -2.867659      6.684511
  F      -5.602003     -1.708581      5.983106
  S      -6.201419     -3.074437      8.084537
  H      -4.339038     -2.571188     -0.988916
  H      -4.443267     -0.148714     -1.496708
  H      -2.239393      0.736884      2.074718
  H      -6.897056     -6.963492      4.851761
  H      -8.823834     -6.221236      6.226510
  H      -8.478327     -2.260429      4.622117
  H      -1.169650     -7.077408      5.823645
  H      -1.250204     -7.408197      8.234433
  H      -4.301318     -4.413647      8.575527
  N      -4.897266     -8.140663      6.202166
  H      -4.025601     -8.479988      6.615900
  H      -5.649237     -8.621894      6.702832
  H      -4.963577     -7.158748      6.485761
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670624-u9J5/orca E -7543.874895154320
  N      -3.212182     -3.680706      1.180510
  C      -3.333258     -4.624907      0.078301
  C      -2.645996     -5.881167      0.554130
  N      -3.220575     -6.244633      1.873082
  C      -4.486618     -7.005542      1.703664
  C      -5.313764     -6.877583      2.963370
  N      -5.434280     -5.448741      3.247559
  Mo     -3.789010     -4.295059      3.105175
  N      -2.629753     -5.384467      4.366385
  C      -1.552285     -6.011426      3.593991
  C      -2.227928     -7.009081      2.678717
  H      -0.787547     -6.495435      4.206131
  H      -1.031556     -5.230893      3.016022
  H      -2.750893     -7.760520      3.284579
  H      -1.523316     -7.525679      2.009480
  H      -6.305528     -7.322814      2.786638
  H      -4.861939     -7.415293      3.818332
  H      -5.037574     -6.559616      0.864436
  H      -4.262385     -8.056397      1.457498
  H      -2.826032     -4.237400     -0.819129
  H      -4.386407     -4.819585     -0.201048
  H      -1.578411     -5.666889      0.698033
  H      -2.746578     -6.723507     -0.150122
  C      -3.224389     -2.339992      0.868629
  C      -3.849910     -1.864751     -0.308924
  C      -3.923050     -0.513065     -0.594819
  C      -3.350586      0.397182      0.298495
  F      -3.468488      1.722924      0.038501
  C      -2.675338     -0.010277      1.427920
  C      -2.576398     -1.384517      1.723313
  C      -1.769726     -1.879527      2.823054
  O      -2.019388     -2.999471      3.376778
  C      -0.564798     -1.182853      3.297770
  F      -0.090174     -1.777519      4.429804
  S       0.291470      0.039140      2.630206
  C      -6.574994     -5.036638      3.924683
  C      -7.278625     -5.945344      4.747171
  C      -8.359162     -5.542166      5.517830
  C      -8.762746     -4.208816      5.459710
  F      -9.794562     -3.804016      6.239495
  C      -8.144949     -3.294456      4.632354
  C      -7.057080     -3.690607      3.830692
  C      -6.463496     -2.769570      2.867708
  O      -5.271051     -2.917973      2.418738
  C      -7.216218     -1.673607      2.257080
  F      -6.370805     -0.803614      1.628748
  S      -8.831749     -1.459327      2.095781
  C      -2.673087     -5.520997      5.739228
  C      -1.835454     -6.459964      6.410437
  C      -1.859061     -6.657006      7.777276
  C      -2.736871     -5.884337      8.540469
  F      -2.760076     -6.060573      9.887894
  C      -3.565632     -4.954493      7.968473
  C      -3.574614     -4.738844      6.566136
  C      -4.391102     -3.697712      6.006796
  O      -4.288419     -3.395017      4.728881
  C      -5.327728     -2.849956      6.710697
  F      -5.675163     -1.777800      5.924943
  S      -6.201818     -3.079706      8.079379
  H      -4.348314     -2.570790     -0.971494
  H      -4.450725     -0.148098     -1.476352
  H      -2.229633      0.731061      2.086422
  H      -6.922585     -6.970485      4.834368
  H      -8.867193     -6.237009      6.186790
  H      -8.491633     -2.265074      4.618925
  H      -1.157141     -7.090861      5.844817
  H      -1.212518     -7.394781      8.252548
  H      -4.233824     -4.371193      8.598824
  N      -4.964108     -8.134098      6.118247
  H      -4.100321     -8.486931      6.537049
  H      -5.727716     -8.617507      6.599134
  H      -5.024521     -7.156222      6.418192
