69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.827355973888
  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
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.869973811918
  N      -3.254883     -4.025966      1.612532
  C      -2.839799     -4.901665      0.512610
  C      -2.543663     -6.255621      1.113358
  N      -3.607639     -6.539867      2.097317
  C      -4.837416     -6.955112      1.380064
  C      -6.017783     -6.826325      2.330177
  N      -5.852190     -5.552396      3.055857
  Mo     -4.061506     -4.591882      3.368419
  N      -2.749546     -5.741730      4.436560
  C      -2.187454     -7.033448      3.999096
  C      -3.151045     -7.634921      2.987807
  H      -2.062179     -7.707095      4.856583
  H      -1.196069     -6.884402      3.542414
  H      -4.004124     -8.054604      3.523071
  H      -2.676488     -8.431636      2.393868
  H      -6.960520     -6.820547      1.766845
  H      -6.049400     -7.677093      3.023703
  H      -4.999830     -6.287045      0.527494
  H      -4.729250     -7.985233      1.010718
  H      -1.945213     -4.499550      0.019203
  H      -3.634692     -4.976736     -0.245222
  H      -1.574097     -6.219633      1.620873
  H      -2.513316     -7.040253      0.343338
  C      -3.186791     -2.679051      1.262716
  C      -3.452362     -2.275786     -0.063061
  C      -3.428723     -0.949300     -0.446232
  C      -3.100468      0.018813      0.501580
  F      -3.098475      1.316416      0.136761
  C      -2.798661     -0.315882      1.802887
  C      -2.825466     -1.660054      2.211039
  C      -2.449414     -2.057805      3.551787
  O      -2.836721     -3.219934      3.981765
  C      -1.595376     -1.302483      4.422349
  F      -1.477546     -1.902895      5.643064
  S      -0.713927      0.064641      4.167766
  C      -7.024343     -5.115111      3.672627
  C      -7.962885     -6.043318      4.174872
  C      -9.114251     -5.646421      4.824964
  C      -9.373856     -4.283692      4.967886
  F     -10.486400     -3.893537      5.626236
  C      -8.514761     -3.330853      4.470175
  C      -7.337146     -3.718231      3.805460
  C      -6.447023     -2.751259      3.198587
  O      -5.227065     -3.106401      2.934922
  C      -6.833864     -1.437024      2.763490
  F      -5.762219     -0.739605      2.283831
  S      -8.303875     -0.705422      2.681309
  C      -2.163688     -5.246984      5.612373
  C      -0.805788     -5.500361      5.890255
  C      -0.177884     -5.001372      7.017606
  C      -0.920747     -4.248734      7.920372
  F      -0.309379     -3.738911      9.010902
  C      -2.260884     -3.993523      7.717820
  C      -2.911164     -4.487079      6.575999
  C      -4.338339     -4.288886      6.363463
  O      -4.811850     -4.421443      5.163556
  C      -5.304682     -4.064125      7.399778
  F      -6.551124     -3.870949      6.878524
  S      -5.166451     -4.069464      9.036768
  H      -3.748483     -3.007265     -0.807150
  H      -3.681304     -0.652411     -1.460122
  H      -2.568146      0.468392      2.513351
  H      -7.762938     -7.107613      4.115506
  H      -9.801872     -6.375571      5.244165
  H      -8.741956     -2.282399      4.617508
  H      -0.197880     -6.051170      5.180303
  H       0.880855     -5.169687      7.193244
  H      -2.798314     -3.385684      8.434729
  N      -4.628353     -6.267199      4.463215
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.896978719657
  N      -3.250712     -4.022673      1.597364
  C      -2.836598     -4.905092      0.499925
  C      -2.538389     -6.256503      1.096446
  N      -3.598610     -6.550990      2.084570
  C      -4.838099     -6.961863      1.371830
  C      -6.034171     -6.845357      2.306833
  N      -5.907053     -5.570250      3.043603
  Mo     -4.060390     -4.593634      3.375041
  N      -2.716235     -5.774197      4.473085
  C      -2.167299     -7.062623      3.999593
  C      -3.129617     -7.648647      2.974462
  H      -2.041904     -7.753886      4.844387
  H      -1.174878     -6.904990      3.543192
  H      -3.983083     -8.077416      3.504400
  H      -2.653122     -8.436122      2.366636
  H      -6.967627     -6.842969      1.725368
  H      -6.069755     -7.705235      2.991628
  H      -4.993886     -6.286596      0.522215
  H      -4.723197     -7.991500      0.996578
  H      -1.942509     -4.502127      0.003688
  H      -3.633578     -4.980942     -0.257904
  H      -1.568381     -6.222682      1.606385
  H      -2.507041     -7.040844      0.322579
  C      -3.181850     -2.671244      1.252462
  C      -3.447131     -2.275263     -0.078797
  C      -3.427013     -0.947610     -0.468415
  C      -3.102224      0.023965      0.481061
  F      -3.104832      1.323369      0.109342
  C      -2.801357     -0.302376      1.785340
  C      -2.823916     -1.646926      2.204656
  C      -2.450789     -2.025514      3.551592
  O      -2.829574     -3.195002      4.001929
  C      -1.605526     -1.253619      4.423817
  F      -1.496550     -1.848924      5.651624
  S      -0.732616      0.119434      4.166360
  C      -7.079163     -5.128243      3.653702
  C      -8.022852     -6.060430      4.144687
  C      -9.179440     -5.663028      4.792130
  C      -9.430137     -4.296874      4.944321
  F     -10.549296     -3.906677      5.602670
  C      -8.564536     -3.341680      4.459848
  C      -7.381781     -3.726184      3.793815
  C      -6.486282     -2.751230      3.203506
  O      -5.253293     -3.095704      2.938736
  C      -6.868664     -1.424984      2.777817
  F      -5.785753     -0.726684      2.314784
  S      -8.334897     -0.688882      2.691184
  C      -2.133868     -5.273054      5.658463
  C      -0.780002     -5.547208      5.931751
  C      -0.137358     -5.050031      7.058223
  C      -0.868742     -4.277365      7.953065
  F      -0.246830     -3.766522      9.043635
  C      -2.206744     -3.998307      7.750047
  C      -2.873112     -4.488424      6.613945
  C      -4.301240     -4.246457      6.414012
  O      -4.803792     -4.384487      5.219701
  C      -5.264104     -3.985834      7.453951
  F      -6.505576     -3.766605      6.922886
  S      -5.123362     -3.967146      9.087654
  H      -3.739929     -3.015782     -0.819477
  H      -3.680143     -0.653934     -1.486758
  H      -2.573312      0.488002      2.495092
  H      -7.819918     -7.127224      4.074646
  H      -9.875688     -6.394257      5.202666
  H      -8.788975     -2.290123      4.615110
  H      -0.186300     -6.117517      5.219920
  H       0.921701     -5.236954      7.234242
  H      -2.733070     -3.372292      8.464862
  N      -4.574122     -6.220421      4.437921
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.912597081185
  N      -3.248834     -4.016208      1.586650
  C      -2.834042     -4.902626      0.493700
  C      -2.533026     -6.252591      1.085392
  N      -3.589296     -6.558199      2.073956
  C      -4.834971     -6.964469      1.368032
  C      -6.040037     -6.856556      2.292114
  N      -5.951586     -5.584055      3.030506
  Mo     -4.062994     -4.589648      3.383306
  N      -2.701225     -5.801856      4.504790
  C      -2.158682     -7.080436      4.001248
  C      -3.111554     -7.654008      2.961638
  H      -2.035613     -7.788862      4.833274
  H      -1.163847     -6.911731      3.552400
  H      -3.967311     -8.093664      3.480130
  H      -2.627654     -8.430905      2.345440
  H      -6.964412     -6.860641      1.694329
  H      -6.078603     -7.723432      2.971316
  H      -4.984505     -6.284801      0.520315
  H      -4.716414     -7.993244      0.988142
  H      -1.941223     -4.497421     -0.004351
  H      -3.631318     -4.979641     -0.264925
  H      -1.564590     -6.220601      1.600100
  H      -2.497195     -7.034881      0.307869
  C      -3.178874     -2.664479      1.245775
  C      -3.439940     -2.276365     -0.090094
  C      -3.422260     -0.950219     -0.487556
  C      -3.103462      0.024776      0.461243
  F      -3.109967      1.324502      0.082317
  C      -2.806486     -0.292740      1.767485
  C      -2.826145     -1.636256      2.197760
  C      -2.458792     -1.996174      3.548470
  O      -2.828712     -3.164327      4.020501
  C      -1.623065     -1.211013      4.422374
  F      -1.524234     -1.800697      5.656056
  S      -0.753987      0.163520      4.164298
  C      -7.119649     -5.142721      3.633758
  C      -8.065757     -6.079464      4.113644
  C      -9.226791     -5.685380      4.758591
  C      -9.469738     -4.319156      4.922544
  F     -10.593054     -3.931152      5.581441
  C      -8.600194     -3.360743      4.451760
  C      -7.415481     -3.739879      3.782580
  C      -6.518960     -2.756259      3.209301
  O      -5.279423     -3.082813      2.943542
  C      -6.900855     -1.421739      2.795565
  F      -5.812148     -0.719356      2.348068
  S      -8.366276     -0.688864      2.703228
  C      -2.125929     -5.299869      5.696328
  C      -0.779319     -5.603965      5.964683
  C      -0.118341     -5.113979      7.086665
  C      -0.829483     -4.315373      7.973299
  F      -0.193157     -3.808459      9.060473
  C      -2.160296     -4.003424      7.770876
  C      -2.845969     -4.486300      6.641824
  C      -4.265474     -4.191983      6.453886
  O      -4.794165     -4.330958      5.274326
  C      -5.218122     -3.893257      7.502804
  F      -6.453740     -3.641126      6.972041
  S      -5.063011     -3.852601      9.130732
  H      -3.727301     -3.025213     -0.825766
  H      -3.673490     -0.661613     -1.508927
  H      -2.582112      0.502155      2.474877
  H      -7.858044     -7.145649      4.030811
  H      -9.929028     -6.418346      5.158716
  H      -8.822890     -2.309048      4.615618
  H      -0.206712     -6.197714      5.253468
  H       0.936865     -5.327621      7.261343
  H      -2.668539     -3.356387      8.481568
  N      -4.508648     -6.171185      4.427966
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.924569472751
  N      -3.248085     -4.010089      1.578745
  C      -2.830886     -4.898350      0.490171
  C      -2.526632     -6.248528      1.075925
  N      -3.579477     -6.565307      2.062648
  C      -4.829258     -6.967057      1.364612
  C      -6.037421     -6.863017      2.283452
  N      -5.980945     -5.593252      3.015587
  Mo     -4.065465     -4.584976      3.390693
  N      -2.703644     -5.826258      4.528556
  C      -2.160300     -7.094133      4.003343
  C      -3.098849     -7.657720      2.948716
  H      -2.042069     -7.817050      4.824380
  H      -1.162036     -6.914493      3.567254
  H      -3.958826     -8.107335      3.452488
  H      -2.604254     -8.426222      2.330560
  H      -6.954706     -6.876420      1.673349
  H      -6.077097     -7.734421      2.960348
  H      -4.975035     -6.285797      0.517270
  H      -4.710879     -7.995465      0.981488
  H      -1.939861     -4.490167     -0.009550
  H      -3.627680     -4.977478     -0.269601
  H      -1.560150     -6.217833      1.595369
  H      -2.484564     -7.027211      0.294082
  C      -3.179509     -2.658723      1.240408
  C      -3.438117     -2.274234     -0.098050
  C      -3.423112     -0.949521     -0.500561
  C      -3.108593      0.027010      0.447458
  F      -3.118418      1.327156      0.064969
  C      -2.813363     -0.285839      1.754126
  C      -2.830657     -1.628618      2.190799
  C      -2.466052     -1.975320      3.543375
  O      -2.828963     -3.138147      4.033499
  C      -1.636482     -1.178975      4.415753
  F      -1.542799     -1.760580      5.655383
  S      -0.772474      0.197120      4.154587
  C      -7.143631     -5.156324      3.613796
  C      -8.092468     -6.097594      4.083578
  C      -9.255862     -5.708382      4.728124
  C      -9.492619     -4.343424      4.906675
  F     -10.617640     -3.959043      5.567886
  C      -8.620549     -3.381359      4.448764
  C      -7.436268     -3.754446      3.774534
  C      -6.540782     -2.763794      3.215606
  O      -5.299193     -3.073100      2.949046
  C      -6.926016     -1.423212      2.814875
  F      -5.836366     -0.712297      2.383263
  S      -8.392985     -0.696762      2.722148
  C      -2.136034     -5.324686      5.726446
  C      -0.797424     -5.661026      5.993883
  C      -0.118758     -5.178751      7.109114
  C      -0.805419     -4.350730      7.986643
  F      -0.153667     -3.848946      9.067615
  C      -2.125924     -4.003411      7.782937
  C      -2.830926     -4.479215      6.661237
  C      -4.236939     -4.132536      6.480053
  O      -4.782897     -4.270886      5.317838
  C      -5.178072     -3.795582      7.539032
  F      -6.405186     -3.510669      7.010459
  S      -5.008487     -3.737390      9.161356
  H      -3.721237     -3.028202     -0.830078
  H      -3.673629     -0.664230     -1.523182
  H      -2.590486      0.510984      2.460139
  H      -7.881034     -7.162065      3.987174
  H      -9.962226     -6.443288      5.117804
  H      -8.842065     -2.330752      4.622105
  H      -0.246246     -6.279474      5.287551
  H       0.930290     -5.421670      7.282879
  H      -2.613289     -3.333357      8.486793
  N      -4.419397     -6.146523      4.437908
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.937015773985
  N      -3.248277     -4.006595      1.572644
  C      -2.827876     -4.895014      0.487925
  C      -2.519717     -6.246666      1.067131
  N      -3.568921     -6.574577      2.051892
  C      -4.821317     -6.971476      1.361027
  C      -6.031334     -6.867633      2.275481
  N      -6.000737     -5.602261      3.000969
  Mo     -4.064866     -4.584218      3.398314
  N      -2.712248     -5.852230      4.546946
  C      -2.165559     -7.112000      4.006151
  C      -3.088531     -7.664250      2.936336
  H      -2.054597     -7.846706      4.818247
  H      -1.163457     -6.923961      3.584607
  H      -3.953511     -8.121197      3.425404
  H      -2.584169     -8.426457      2.318418
  H      -6.942025     -6.888500      1.654303
  H      -6.073175     -7.743137      2.950637
  H      -4.964021     -6.289429      0.513617
  H      -4.704677     -7.999735      0.975317
  H      -1.939249     -4.482728     -0.013422
  H      -3.624413     -4.977143     -0.272590
  H      -1.554595     -6.217332      1.589979
  H      -2.472062     -7.020711      0.280319
  C      -3.185757     -2.655176      1.238032
  C      -3.446159     -2.270654     -0.100671
  C      -3.437688     -0.946389     -0.504439
  C      -3.127288      0.029509      0.444066
  F      -3.143621      1.330872      0.062435
  C      -2.829844     -0.282466      1.749704
  C      -2.840771     -1.625273      2.188279
  C      -2.473789     -1.962619      3.542241
  O      -2.826662     -3.119834      4.047300
  C      -1.648336     -1.156283      4.411021
  F      -1.553001     -1.731785      5.655020
  S      -0.790913      0.222343      4.146315
  C      -7.156509     -5.168133      3.592557
  C      -8.111173     -6.111819      4.052189
  C      -9.275646     -5.725376      4.695605
  C      -9.505629     -4.361634      4.887717
  F     -10.631634     -3.979336      5.550044
  C      -8.629633     -3.397626      4.442618
  C      -7.445838     -3.766613      3.765572
  C      -6.549881     -2.771504      3.220589
  O      -5.309072     -3.066793      2.953838
  C      -6.937622     -1.425648      2.831568
  F      -5.847949     -0.707917      2.413714
  S      -8.405813     -0.704450      2.738677
  C      -2.153032     -5.346665      5.751612
  C      -0.822441     -5.712036      6.019891
  C      -0.127547     -5.235884      7.127079
  C      -0.789169     -4.379100      7.994960
  F      -0.122612     -3.881236      9.067913
  C      -2.098392     -3.999183      7.788857
  C      -2.821671     -4.469748      6.675101
  C      -4.212581     -4.073980      6.498602
  O      -4.770869     -4.214657      5.356254
  C      -5.139650     -3.695645      7.568396
  F      -6.357313     -3.381006      7.043162
  S      -4.953686     -3.619885      9.184916
  H      -3.725272     -3.027606     -0.830685
  H      -3.690291     -0.662201     -1.526594
  H      -2.608728      0.514429      2.455927
  H      -7.898464     -7.174589      3.943718
  H      -9.986708     -6.460735      5.075202
  H      -8.848771     -2.348262      4.625001
  H      -0.291102     -6.353607      5.320539
  H       0.914593     -5.506100      7.300002
  H      -2.565054     -3.306560      8.484169
  N      -4.311771     -6.136573      4.457967
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.948277677699
  N      -3.250786     -4.006482      1.569409
  C      -2.826334     -4.892556      0.487701
  C      -2.513098     -6.247260      1.059309
  N      -3.558815     -6.585928      2.041154
  C      -4.811760     -6.977690      1.356665
  C      -6.021106     -6.869909      2.269154
  N      -6.008519     -5.609472      2.986477
  Mo     -4.064031     -4.587153      3.405234
  N      -2.731039     -5.877021      4.555434
  C      -2.173522     -7.131563      4.006900
  C      -3.081160     -7.672849      2.923916
  H      -2.070451     -7.873645      4.813341
  H      -1.167702     -6.937265      3.600539
  H      -3.951485     -8.134792      3.398943
  H      -2.567505     -8.430972      2.309011
  H      -6.926541     -6.897435      1.639418
  H      -6.065742     -7.747466      2.944753
  H      -4.953005     -6.295779      0.508832
  H      -4.699063     -8.005804      0.968773
  H      -1.940820     -4.474731     -0.015004
  H      -3.622698     -4.978314     -0.273213
  H      -1.549066     -6.219029      1.584707
  H      -2.459583     -7.015239      0.266768
  C      -3.196507     -2.654896      1.239300
  C      -3.459793     -2.266100     -0.097253
  C      -3.458790     -0.941214     -0.498319
  C      -3.152205      0.031087      0.452124
  F      -3.175101      1.334328      0.076635
  C      -2.851214     -0.285079      1.755934
  C      -2.855287     -1.628279      2.190911
  C      -2.483570     -1.961419      3.547157
  O      -2.825879     -3.111046      4.062925
  C      -1.660974     -1.146257      4.410600
  F      -1.560127     -1.714905      5.658627
  S      -0.811403      0.235672      4.141827
  C      -7.155912     -5.177839      3.571608
  C      -8.118479     -6.122083      4.023257
  C      -9.281822     -5.736759      4.665730
  C      -9.505415     -4.374253      4.870356
  F     -10.630636     -3.993150      5.533650
  C      -8.625480     -3.409758      4.436067
  C      -7.443481     -3.776311      3.756670
  C      -6.546699     -2.779948      3.222342
  O      -5.309785     -3.064801      2.956211
  C      -6.938416     -1.430835      2.842830
  F      -5.851428     -0.706354      2.435629
  S      -8.408779     -0.715426      2.751679
  C      -2.178841     -5.362749      5.767583
  C      -0.855562     -5.752525      6.038315
  C      -0.146194     -5.281454      7.136089
  C      -0.782845     -4.397882      7.994829
  F      -0.102576     -3.903188      9.057939
  C      -2.080575     -3.990025      7.785514
  C      -2.820923     -4.457224      6.680203
  C      -4.196809     -4.016993      6.506909
  O      -4.762161     -4.160813      5.387494
  C      -5.105736     -3.596553      7.590639
  F      -6.313659     -3.254549      7.072008
  S      -4.899292     -3.504145      9.201446
  H      -3.735028     -3.023137     -0.827544
  H      -3.714125     -0.655468     -1.518462
  H      -2.631512      0.509236      2.464397
  H      -7.906914     -7.183057      3.904680
  H      -9.997081     -6.471288      5.036638
  H      -8.841749     -2.362002      4.626304
  H      -0.341488     -6.414908      5.348091
  H       0.888540     -5.576223      7.307812
  H      -2.527807     -3.276831      8.471183
  N      -4.196745     -6.143634      4.488847
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.955360607318
  N      -3.256161     -4.008432      1.573492
  C      -2.826684     -4.889466      0.492192
  C      -2.509877     -6.246645      1.054591
  N      -3.553984     -6.595781      2.030378
  C      -4.809696     -6.984264      1.355006
  C      -6.013836     -6.871849      2.274395
  N      -6.016569     -5.604901      2.970875
  Mo     -4.077936     -4.586322      3.411253
  N      -2.756485     -5.897279      4.558562
  C      -2.162893     -7.137214      3.994414
  C      -3.067877     -7.679659      2.907895
  H      -2.052277     -7.883941      4.794944
  H      -1.158655     -6.924605      3.594428
  H      -3.934343     -8.157122      3.374389
  H      -2.540372     -8.428629      2.293426
  H      -6.918579     -6.918047      1.644079
  H      -6.053859     -7.743075      2.959473
  H      -4.955324     -6.305837      0.504959
  H      -4.703887     -8.013132      0.967091
  H      -1.942328     -4.467789     -0.009752
  H      -3.621124     -4.974984     -0.271394
  H      -1.548190     -6.218192      1.584545
  H      -2.446685     -7.007585      0.255956
  C      -3.198988     -2.655938      1.243463
  C      -3.459866     -2.265164     -0.091760
  C      -3.456565     -0.939365     -0.493360
  C      -3.149855      0.030337      0.456988
  F      -3.168718      1.334595      0.085527
  C      -2.849443     -0.290234      1.761371
  C      -2.856680     -1.632603      2.193077
  C      -2.485676     -1.968495      3.552793
  O      -2.835373     -3.108716      4.073295
  C      -1.657700     -1.155088      4.413591
  F      -1.559814     -1.719476      5.664349
  S      -0.796396      0.218991      4.142545
  C      -7.162983     -5.180676      3.555026
  C      -8.129362     -6.129563      3.996458
  C      -9.290933     -5.751086      4.642992
  C      -9.512859     -4.390851      4.867202
  F     -10.636032     -4.017792      5.536721
  C      -8.633324     -3.421860      4.443544
  C      -7.454415     -3.781036      3.756095
  C      -6.560336     -2.783505      3.224784
  O      -5.323434     -3.062815      2.960428
  C      -6.959654     -1.434403      2.849137
  F      -5.876441     -0.701881      2.450566
  S      -8.433963     -0.726014      2.759169
  C      -2.198446     -5.375062      5.775314
  C      -0.878225     -5.775678      6.046278
  C      -0.158820     -5.305498      7.136181
  C      -0.780186     -4.404275      7.987918
  F      -0.091052     -3.907915      9.042753
  C      -2.072526     -3.982839      7.775929
  C      -2.826166     -4.451301      6.679102
  C      -4.195457     -3.973079      6.508422
  O      -4.773692     -4.103537      5.401737
  C      -5.082227     -3.518374      7.607264
  F      -6.282143     -3.147259      7.096352
  S      -4.860079     -3.430017      9.216189
  H      -3.734202     -3.022094     -0.822075
  H      -3.709764     -0.653063     -1.513344
  H      -2.625972      0.501529      2.470725
  H      -7.917590     -7.188321      3.864242
  H     -10.006876     -6.488921      5.004489
  H      -8.850127     -2.376690      4.644296
  H      -0.374640     -6.453460      5.364706
  H       0.871469     -5.614389      7.307152
  H      -2.507889     -3.255593      8.453613
  N      -4.139049     -6.136167      4.529195
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.962268024998
  N      -3.264884     -4.014997      1.583640
  C      -2.831960     -4.890144      0.499870
  C      -2.511958     -6.249414      1.054918
  N      -3.555309     -6.607332      2.024355
  C      -4.814561     -6.992678      1.358519
  C      -6.010891     -6.872606      2.288841
  N      -6.022644     -5.590292      2.955439
  Mo     -4.102344     -4.587558      3.415578
  N      -2.773497     -5.911718      4.557079
  C      -2.140022     -7.134085      3.976616
  C      -3.057309     -7.686401      2.899728
  H      -2.011555     -7.880810      4.773848
  H      -1.143509     -6.901021      3.571622
  H      -3.915187     -8.178727      3.366709
  H      -2.518353     -8.429348      2.287736
  H      -6.917854     -6.944633      1.663855
  H      -6.042916     -7.729361      2.991106
  H      -4.965849     -6.320325      0.504445
  H      -4.719612     -8.023632      0.973270
  H      -1.947850     -4.467094     -0.001883
  H      -3.624654     -4.973711     -0.266585
  H      -1.552740     -6.218515      1.588932
  H      -2.437847     -7.004566      0.251672
  C      -3.197615     -2.659292      1.253291
  C      -3.458939     -2.262372     -0.078212
  C      -3.448287     -0.933405     -0.476541
  C      -3.135130      0.030993      0.474558
  F      -3.144170      1.337192      0.110919
  C      -2.832401     -0.299557      1.778526
  C      -2.847390     -1.642265      2.200776
  C      -2.475423     -1.992830      3.561680
  O      -2.846957     -3.123393      4.077353
  C      -1.630975     -1.194138      4.421865
  F      -1.538768     -1.759468      5.672081
  S      -0.742247      0.161788      4.148454
  C      -7.175601     -5.176074      3.539133
  C      -8.145091     -6.131461      3.963986
  C      -9.306501     -5.762610      4.613651
  C      -9.530684     -4.405276      4.861089
  F     -10.653170     -4.044846      5.536136
  C      -8.652376     -3.429847      4.451443
  C      -7.474630     -3.779884      3.757880
  C      -6.583199     -2.783564      3.227254
  O      -5.344201     -3.065074      2.967477
  C      -6.987470     -1.436773      2.850284
  F      -5.905858     -0.699079      2.458795
  S      -8.465146     -0.732982      2.759782
  C      -2.197500     -5.378523      5.771090
  C      -0.875199     -5.771460      6.043271
  C      -0.154599     -5.291011      7.127094
  C      -0.776578     -4.381673      7.970614
  F      -0.087871     -3.872945      9.018934
  C      -2.071173     -3.967017      7.754183
  C      -2.829380     -4.447380      6.665282
  C      -4.202135     -3.947938      6.498030
  O      -4.799554     -4.052435      5.396711
  C      -5.064161     -3.474173      7.613173
  F      -6.259856     -3.073055      7.115367
  S      -4.828562     -3.407556      9.223229
  H      -3.737889     -3.015130     -0.811033
  H      -3.700056     -0.643127     -1.495606
  H      -2.598558      0.486876      2.490117
  H      -7.933837     -7.188058      3.816982
  H     -10.022428     -6.506204      4.962653
  H      -8.871799     -2.387528      4.663404
  H      -0.370641     -6.458642      5.372440
  H       0.875646     -5.598475      7.300559
  H      -2.507035     -3.233060      8.424163
  N      -4.151390     -6.137696      4.564003
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.968546042080
  N      -3.272411     -4.022395      1.593085
  C      -2.836838     -4.890689      0.504176
  C      -2.511374     -6.251642      1.054839
  N      -3.552968     -6.618085      2.020252
  C      -4.816043     -6.999659      1.364379
  C      -6.003211     -6.871954      2.307383
  N      -6.019773     -5.571901      2.949155
  Mo     -4.124041     -4.591469      3.417843
  N      -2.780280     -5.926325      4.560068
  C      -2.120383     -7.133115      3.966234
  C      -3.050053     -7.693511      2.899185
  H      -1.978337     -7.879293      4.761935
  H      -1.132022     -6.883516      3.555967
  H      -3.901666     -8.193840      3.368855
  H      -2.503128     -8.436493      2.292667
  H      -6.914409     -6.969494      1.691539
  H      -6.024529     -7.711332      3.027755
  H      -4.973169     -6.333367      0.506272
  H      -4.734823     -8.033807      0.982964
  H      -1.953232     -4.466773      0.001381
  H      -3.628917     -4.973089     -0.264440
  H      -1.553031     -6.215804      1.589514
  H      -2.428117     -7.002658      0.247922
  C      -3.200584     -2.661455      1.263974
  C      -3.476377     -2.255000     -0.059718
  C      -3.463139     -0.920177     -0.448711
  C      -3.135530      0.037046      0.503705
  F      -3.139067      1.346699      0.152340
  C      -2.817009     -0.307535      1.803345
  C      -2.834461     -1.652872      2.209430
  C      -2.446372     -2.027959      3.564455
  O      -2.841357     -3.151624      4.070246
  C      -1.568397     -1.251059      4.415195
  F      -1.467289     -1.820480      5.661018
  S      -0.648806      0.079462      4.123652
  C      -7.185954     -5.167298      3.529854
  C      -8.158147     -6.129785      3.933067
  C      -9.322414     -5.771068      4.582527
  C      -9.553725     -4.416665      4.850484
  F     -10.679038     -4.071700      5.527430
  C      -8.676941     -3.433993      4.457092
  C      -7.495479     -3.774648      3.763957
  C      -6.605263     -2.780013      3.235241
  O      -5.363172     -3.069286      2.979900
  C      -7.008803     -1.435629      2.852657
  F      -5.924652     -0.699373      2.463183
  S      -8.487539     -0.732730      2.758641
  C      -2.184877     -5.381313      5.765401
  C      -0.861469     -5.760090      6.043510
  C      -0.148076     -5.263891      7.126581
  C      -0.782346     -4.350479      7.957365
  F      -0.103080     -3.822382      9.003339
  C      -2.081516     -3.950492      7.729456
  C      -2.835385     -4.447443      6.644991
  C      -4.213579     -3.931084      6.476597
  O      -4.835397     -4.003852      5.376659
  C      -5.055132     -3.444167      7.601592
  F      -6.243942     -3.006456      7.111122
  S      -4.828537     -3.420313      9.216971
  H      -3.766163     -3.000899     -0.796587
  H      -3.722828     -0.622586     -1.464568
  H      -2.566534      0.472065      2.517795
  H      -7.947367     -7.185148      3.774223
  H     -10.038195     -6.522090      4.918098
  H      -8.900534     -2.393830      4.679079
  H      -0.348153     -6.454315      5.384758
  H       0.883905     -5.562929      7.309238
  H      -2.524698     -3.210860      8.389144
  N      -4.153916     -6.139483      4.578972
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.973515498506
  N      -3.279286     -4.029830      1.599391
  C      -2.846334     -4.891614      0.503989
  C      -2.510950     -6.252494      1.052066
  N      -3.546075     -6.626766      2.019801
  C      -4.814161     -7.007540      1.377356
  C      -5.990364     -6.870837      2.333776
  N      -6.009212     -5.553229      2.951638
  Mo     -4.138949     -4.595640      3.421079
  N      -2.777712     -5.938586      4.564686
  C      -2.097637     -7.128049      3.957354
  C      -3.034779     -7.697764      2.900269
  H      -1.939020     -7.875373      4.749560
  H      -1.118630     -6.858344      3.540173
  H      -3.878102     -8.204612      3.376631
  H      -2.484054     -8.440237      2.295015
  H      -6.907707     -6.992793      1.731824
  H      -5.995948     -7.690007      3.075232
  H      -4.979111     -6.347725      0.515643
  H      -4.746226     -8.045349      1.001625
  H      -1.966368     -4.465681     -0.004026
  H      -3.641492     -4.975755     -0.262194
  H      -1.550472     -6.209367      1.582017
  H      -2.423262     -7.001330      0.242921
  C      -3.209852     -2.665651      1.273074
  C      -3.510915     -2.248482     -0.040119
  C      -3.500146     -0.907977     -0.415668
  C      -3.152970      0.041500      0.537589
  F      -3.157848      1.354744      0.198988
  C      -2.808080     -0.316551      1.828503
  C      -2.821845     -1.665958      2.217019
  C      -2.406800     -2.067342      3.559626
  O      -2.820807     -3.184012      4.058003
  C      -1.485817     -1.315812      4.391994
  F      -1.365885     -1.891399      5.630481
  S      -0.537922     -0.014581      4.069100
  C      -7.187330     -5.156104      3.524347
  C      -8.162399     -6.123073      3.906483
  C      -9.330707     -5.770812      4.552401
  C      -9.568597     -4.419121      4.834264
  F     -10.698310     -4.086473      5.509093
  C      -8.691765     -3.431436      4.455873
  C      -7.504782     -3.765889      3.768141
  C      -6.614649     -2.771822      3.242764
  O      -5.372010     -3.069329      2.992867
  C      -7.013552     -1.428700      2.854326
  F      -5.925306     -0.694845      2.469756
  S      -8.491003     -0.724018      2.761433
  C      -2.175667     -5.382205      5.759228
  C      -0.851430     -5.741460      6.043361
  C      -0.152797     -5.230918      7.131650
  C      -0.807992     -4.323449      7.952566
  F      -0.145494     -3.778141      9.001768
  C      -2.112202     -3.943425      7.712609
  C      -2.853234     -4.455490      6.626503
  C      -4.232101     -3.929440      6.453116
  O      -4.869397     -3.964842      5.352278
  C      -5.058607     -3.436578      7.582508
  F      -6.232817     -2.944997      7.098894
  S      -4.852226     -3.466578      9.202891
  H      -3.815302     -2.986135     -0.780326
  H      -3.775910     -0.601552     -1.425280
  H      -2.538739      0.456174      2.544070
  H      -7.953933     -7.177962      3.740872
  H     -10.047175     -6.527085      4.876159
  H      -8.918038     -2.392740      4.684433
  H      -0.324770     -6.435419      5.393130
  H       0.881407     -5.516065      7.325716
  H      -2.567547     -3.204326      8.365149
  N      -4.150968     -6.134695      4.588167
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.977537335842
  N      -3.284503     -4.035475      1.601107
  C      -2.860184     -4.893175      0.499504
  C      -2.512506     -6.252707      1.046521
  N      -3.537453     -6.633909      2.022000
  C      -4.811334     -7.017209      1.395802
  C      -5.974979     -6.871786      2.365614
  N      -5.997639     -5.538185      2.957385
  Mo     -4.147386     -4.599949      3.425192
  N      -2.771188     -5.947668      4.571708
  C      -2.077781     -7.119853      3.952457
  C      -3.017211     -7.698945      2.903916
  H      -1.900593     -7.869333      4.739355
  H      -1.108711     -6.828220      3.528087
  H      -3.853704     -8.208684      3.389163
  H      -2.467102     -8.442019      2.298508
  H      -6.899300     -7.019202      1.781344
  H      -5.958221     -7.668366      3.130394
  H      -4.986122     -6.364363      0.530768
  H      -4.753831     -8.058603      1.027406
  H      -1.986567     -4.464900     -0.017612
  H      -3.661729     -4.981539     -0.260027
  H      -1.548021     -6.201337      1.568307
  H      -2.424469     -7.001327      0.236830
  C      -3.220621     -2.670352      1.280501
  C      -3.550484     -2.240234     -0.020989
  C      -3.543505     -0.895027     -0.380052
  C      -3.174558      0.045213      0.574924
  F      -3.183996      1.362004      0.249055
  C      -2.800123     -0.325971      1.853793
  C      -2.808388     -1.680308      2.224792
  C      -2.364085     -2.105903      3.550744
  O      -2.791395     -3.215304      4.046241
  C      -1.398230     -1.381864      4.360391
  F      -1.259102     -1.964097      5.591049
  S      -0.426861     -0.110040      4.001876
  C      -7.184166     -5.145020      3.520354
  C      -8.163338     -6.112325      3.887425
  C      -9.334738     -5.761028      4.529181
  C      -9.574782     -4.411206      4.817428
  F     -10.707704     -4.083805      5.489088
  C      -8.695651     -3.422380      4.448720
  C      -7.504420     -3.755776      3.767633
  C      -6.613313     -2.762037      3.244218
  O      -5.372024     -3.064906      3.001216
  C      -7.006990     -1.419476      2.848818
  F      -5.915692     -0.690689      2.463755
  S      -8.482609     -0.714348      2.752332
  C      -2.171600     -5.377230      5.753010
  C      -0.843880     -5.712835      6.038847
  C      -0.160562     -5.189190      7.132213
  C      -0.838050     -4.294753      7.948278
  F      -0.191646     -3.733890      9.000392
  C      -2.148377     -3.938745      7.702940
  C      -2.876899     -4.465770      6.614687
  C      -4.255339     -3.941377      6.436071
  O      -4.895019     -3.937056      5.331066
  C      -5.080061     -3.457273      7.566011
  F      -6.236266     -2.915815      7.085310
  S      -4.916551     -3.566267      9.189489
  H      -3.870730     -2.968647     -0.763932
  H      -3.838296     -0.577731     -1.381064
  H      -2.511799      0.439327      2.570010
  H      -7.959664     -7.167562      3.720243
  H     -10.053136     -6.518772      4.845371
  H      -8.921288     -2.384053      4.679759
  H      -0.303876     -6.400335      5.392252
  H       0.877035     -5.456127      7.333552
  H      -2.615132     -3.204563      8.352435
  N      -4.141648     -6.129093      4.592465
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.980979476304
  N      -3.288917     -4.038732      1.598015
  C      -2.879540     -4.894717      0.490540
  C      -2.517270     -6.251576      1.037343
  N      -3.528496     -6.638873      2.024917
  C      -4.808464     -7.028154      1.416629
  C      -5.958687     -6.875660      2.399478
  N      -5.987204     -5.528078      2.964378
  Mo     -4.151812     -4.604193      3.429466
  N      -2.761162     -5.951796      4.578760
  C      -2.059111     -7.106786      3.948735
  C      -2.997386     -7.696440      2.907774
  H      -1.859926     -7.858841      4.728489
  H      -1.101172     -6.791322      3.516276
  H      -3.827717     -8.206752      3.403411
  H      -2.450399     -8.440816      2.301604
  H      -6.889888     -7.049869      1.835390
  H      -5.914036     -7.647685      3.188015
  H      -4.994834     -6.382529      0.548653
  H      -4.757833     -8.072823      1.056312
  H      -2.014806     -4.464142     -0.039357
  H      -3.690656     -4.989055     -0.258345
  H      -1.547303     -6.191163      1.548028
  H      -2.432315     -7.001669      0.228617
  C      -3.231286     -2.675097      1.284862
  C      -3.588884     -2.231231     -0.005105
  C      -3.584751     -0.882718     -0.347121
  C      -3.193594      0.047882      0.609940
  F      -3.208576      1.367797      0.295354
  C      -2.790684     -0.335251      1.875191
  C      -2.794092     -1.694727      2.230194
  C      -2.322037     -2.141216      3.537218
  O      -2.757638     -3.243732      4.034126
  C      -1.312459     -1.444998      4.321610
  F      -1.156389     -2.032259      5.545434
  S      -0.320232     -0.203677      3.924775
  C      -7.179847     -5.135730      3.517045
  C      -8.163545     -6.099942      3.876370
  C      -9.337437     -5.744904      4.513103
  C      -9.576729     -4.395682      4.799412
  F     -10.711912     -4.066618      5.466552
  C      -8.693743     -3.409008      4.434214
  C      -7.499287     -3.746277      3.761327
  C      -6.606254     -2.752975      3.238063
  O      -5.366807     -3.057219      3.003578
  C      -6.997089     -1.411407      2.833897
  F      -5.903820     -0.684528      2.453663
  S      -8.471366     -0.707048      2.736039
  C      -2.171118     -5.366299      5.746398
  C      -0.837131     -5.673077      6.032330
  C      -0.172423     -5.139817      7.133342
  C      -0.876159     -4.269393      7.952455
  F      -0.248460     -3.699819      9.012038
  C      -2.193389     -3.942045      7.705587
  C      -2.903993     -4.478685      6.609096
  C      -4.280860     -3.967431      6.425149
  O      -4.912122     -3.922193      5.312945
  C      -5.106655     -3.506365      7.558451
  F      -6.236752     -2.896578      7.092674
  S      -4.970751     -3.698923      9.177480
  H      -3.924934     -2.950820     -0.749702
  H      -3.898497     -0.553529     -1.338380
  H      -2.484413      0.422580      2.591824
  H      -7.965794     -7.156486      3.713430
  H     -10.058394     -6.501143      4.826378
  H      -8.916612     -2.369772      4.662875
  H      -0.281613     -6.346644      5.384466
  H       0.869427     -5.384260      7.339645
  H      -2.675882     -3.221422      8.358807
  N      -4.136177     -6.125034      4.595477
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.983909674612
  N      -3.291356     -4.038884      1.592241
  C      -2.903104     -4.896383      0.479951
  C      -2.526433     -6.250540      1.026165
  N      -3.521344     -6.642542      2.028465
  C      -4.807791     -7.039787      1.439285
  C      -5.945260     -6.882218      2.434253
  N      -5.982609     -5.524211      2.972444
  Mo     -4.151917     -4.608112      3.436491
  N      -2.752798     -5.954893      4.589175
  C      -2.043292     -7.093255      3.948281
  C      -2.978734     -7.691763      2.912349
  H      -1.821706     -7.848440      4.719273
  H      -1.096085     -6.754763      3.508765
  H      -3.804762     -8.200640      3.417482
  H      -2.435548     -8.438290      2.306404
  H      -6.881926     -7.083454      1.889913
  H      -5.871447     -7.630241      3.244126
  H      -5.006386     -6.401345      0.568695
  H      -4.760547     -8.087226      1.086722
  H      -2.048676     -4.465106     -0.065801
  H      -3.726375     -4.996426     -0.255130
  H      -1.550132     -6.182578      1.524079
  H      -2.447701     -7.002968      0.219063
  C      -3.237647     -2.677908      1.287402
  C      -3.617103     -2.220382      0.007179
  C      -3.614143     -0.869747     -0.319855
  C      -3.204136      0.051396      0.639925
  F      -3.223510      1.374029      0.334877
  C      -2.779083     -0.342529      1.892700
  C      -2.779422     -1.706552      2.234445
  C      -2.285665     -2.167863      3.524764
  O      -2.722401     -3.265000      4.027030
  C      -1.240788     -1.494886      4.287052
  F      -1.075671     -2.082495      5.508041
  S      -0.231857     -0.280421      3.857868
  C      -7.177717     -5.127646      3.515216
  C      -8.166588     -6.085864      3.873889
  C      -9.341576     -5.723353      4.505750
  C      -9.576607     -4.373130      4.784126
  F     -10.712148     -4.036085      5.447097
  C      -8.688444     -3.391493      4.417029
  C      -7.492453     -3.736647      3.751807
  C      -6.596185     -2.745222      3.226796
  O      -5.357519     -3.046401      3.001802
  C      -6.987222     -1.405602      2.810677
  F      -5.893717     -0.682767      2.427679
  S      -8.461694     -0.705885      2.699651
  C      -2.173908     -5.354469      5.745341
  C      -0.831213     -5.632516      6.024985
  C      -0.178071     -5.090683      7.127872
  C      -0.900681     -4.242751      7.953876
  F      -0.282774     -3.664244      9.014916
  C      -2.225113     -3.943021      7.713739
  C      -2.926337     -4.490485      6.614528
  C      -4.303532     -3.995422      6.425088
  O      -4.917768     -3.911708      5.304619
  C      -5.143845     -3.569698      7.558300
  F      -6.254533     -2.919398      7.100338
  S      -5.064060     -3.885146      9.161605
  H      -3.966244     -2.932961     -0.737995
  H      -3.942990     -0.528774     -1.301949
  H      -2.458078      0.407918      2.610578
  H      -7.974270     -7.144266      3.718935
  H     -10.065577     -6.475588      4.820542
  H      -8.906574     -2.350485      4.640511
  H      -0.264866     -6.290813      5.371340
  H       0.869072     -5.312430      7.331481
  H      -2.717247     -3.233560      8.371242
  N      -4.122255     -6.122373      4.600101
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.986427421239
  N      -3.295382     -4.036397      1.583569
  C      -2.934255     -4.896878      0.466253
  C      -2.540759     -6.247722      1.011287
  N      -3.516397     -6.643553      2.030659
  C      -4.808933     -7.051387      1.461092
  C      -5.933480     -6.891157      2.468642
  N      -5.979097     -5.524689      2.982209
  Mo     -4.152085     -4.612343      3.443633
  N      -2.742391     -5.952191      4.595803
  C      -2.026704     -7.076243      3.945470
  C      -2.959980     -7.684042      2.914695
  H      -1.780652     -7.833672      4.706989
  H      -1.091105     -6.715839      3.497709
  H      -3.781725     -8.190854      3.429507
  H      -2.420085     -8.433407      2.310165
  H      -6.874906     -7.119823      1.944940
  H      -5.829036     -7.614928      3.297365
  H      -5.021253     -6.420006      0.588568
  H      -4.762396     -8.101052      1.115406
  H      -2.092495     -4.465960     -0.099098
  H      -3.772603     -5.002917     -0.251054
  H      -1.556994     -6.171724      1.493586
  H      -2.470606     -7.003152      0.206399
  C      -3.242764     -2.679207      1.285952
  C      -3.636296     -2.208490      0.013093
  C      -3.630061     -0.856600     -0.301378
  C      -3.203195      0.055774      0.661201
  F      -3.223260      1.380553      0.363888
  C      -2.763058     -0.348482      1.903677
  C      -2.765351     -1.716353      2.234210
  C      -2.254724     -2.190216      3.509626
  O      -2.688862     -3.283523      4.018014
  C      -1.180653     -1.535119      4.251530
  F      -1.009440     -2.117438      5.472698
  S      -0.158364     -0.345568      3.791247
  C      -7.176321     -5.122034      3.515017
  C      -8.168885     -6.073977      3.877944
  C      -9.344998     -5.703449      4.503873
  C      -9.577123     -4.351264      4.769695
  F     -10.712826     -4.004350      5.427352
  C      -8.684697     -3.375143      4.397078
  C      -7.487200     -3.729163      3.740181
  C      -6.587491     -2.740328      3.212345
  O      -5.348261     -3.035649      2.997528
  C      -6.982445     -1.404307      2.782028
  F      -5.889519     -0.680296      2.404216
  S      -8.458404     -0.710811      2.657836
  C      -2.175089     -5.339834      5.744175
  C      -0.823493     -5.586265      6.020040
  C      -0.186822     -5.041809      7.129681
  C      -0.932727     -4.226599      7.969190
  F      -0.329643     -3.649706      9.039779
  C      -2.263732     -3.956777      7.733287
  C      -2.946828     -4.505043      6.622051
  C      -4.325511     -4.031729      6.425169
  O      -4.918778     -3.909651      5.295918
  C      -5.175739     -3.647671      7.561455
  F      -6.249780     -2.920452      7.133921
  S      -5.109467     -4.058433      9.143324
  H      -3.996993     -2.915076     -0.732272
  H      -3.969434     -0.504003     -1.275561
  H      -2.429041      0.394385      2.623503
  H      -7.980027     -7.134451      3.734594
  H     -10.070899     -6.451606      4.823032
  H      -8.899229     -2.332151      4.613045
  H      -0.242979     -6.223202      5.357895
  H       0.865208     -5.239034      7.332164
  H      -2.772992     -3.268401      8.400819
  N      -4.118578     -6.126501      4.607781
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.988578378259
  N      -3.297633     -4.031624      1.575034
  C      -2.970271     -4.896917      0.452444
  C      -2.560025     -6.244848      0.994309
  N      -3.514021     -6.643013      2.032438
  C      -4.813154     -7.063390      1.485058
  C      -5.924596     -6.901754      2.506757
  N      -5.979203     -5.527913      2.995160
  Mo     -4.149765     -4.615005      3.453524
  N      -2.733415     -5.949890      4.603048
  C      -2.006651     -7.058378      3.940072
  C      -2.940296     -7.674853      2.914864
  H      -1.735219     -7.817539      4.691151
  H      -1.083142     -6.676520      3.483978
  H      -3.756416     -8.182058      3.438655
  H      -2.401400     -8.425670      2.311610
  H      -6.869928     -7.158373      2.003945
  H      -5.790548     -7.602544      3.350889
  H      -5.041305     -6.439784      0.610856
  H      -4.765175     -8.115103      1.145797
  H      -2.143225     -4.469193     -0.136803
  H      -3.826877     -5.006997     -0.242707
  H      -1.567917     -6.162469      1.458720
  H      -2.501068     -7.003095      0.191182
  C      -3.242372     -2.677818      1.281347
  C      -3.640073     -2.198571      0.011264
  C      -3.630970     -0.846155     -0.296448
  C      -3.197071      0.061399      0.669001
  F      -3.218117      1.387539      0.376476
  C      -2.751396     -0.349310      1.906497
  C      -2.754856     -1.719545      2.230417
  C      -2.233718     -2.199195      3.497175
  O      -2.659124     -3.292101      4.011383
  C      -1.142539     -1.550783      4.225860
  F      -0.972265     -2.121298      5.451609
  S      -0.106777     -0.383480      3.742772
  C      -7.177227     -5.115374      3.517766
  C      -8.173189     -6.060866      3.888074
  C      -9.350175     -5.681752      4.507157
  C      -9.579480     -4.326322      4.758074
  F     -10.715297     -3.968449      5.409665
  C      -8.683101     -3.356342      4.378243
  C      -7.484131     -3.719819      3.729204
  C      -6.580399     -2.735775      3.197875
  O      -5.338357     -3.024413      2.993953
  C      -6.980154     -1.404613      2.750810
  F      -5.887352     -0.678515      2.378832
  S      -8.458117     -0.719098      2.604573
  C      -2.172348     -5.332039      5.750061
  C      -0.813762     -5.552883      6.020526
  C      -0.188579     -5.009565      7.135578
  C      -0.951573     -4.222498      7.988569
  F      -0.358576     -3.650286      9.067342
  C      -2.287730     -3.976420      7.756834
  C      -2.957458     -4.522185      6.636025
  C      -4.339307     -4.060940      6.430208
  O      -4.911352     -3.900908      5.293062
  C      -5.202420     -3.714157      7.566139
  F      -6.257826     -2.951416      7.158209
  S      -5.176037     -4.246876      9.111664
  H      -4.006485     -2.902761     -0.733773
  H      -3.974758     -0.485937     -1.266357
  H      -2.412389      0.388668      2.629066
  H      -7.985304     -7.123304      3.757502
  H     -10.077870     -6.425503      4.832451
  H      -8.895033     -2.311148      4.585707
  H      -0.222805     -6.169958      5.348398
  H       0.867624     -5.186609      7.335313
  H      -2.811533     -3.306816      8.432998
  N      -4.107063     -6.128261      4.618549
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.990455315766
  N      -3.300641     -4.025817      1.568352
  C      -3.012567     -4.896173      0.439757
  C      -2.584986     -6.241706      0.976441
  N      -3.516060     -6.642128      2.034022
  C      -4.820775     -7.076783      1.508976
  C      -5.918709     -6.914674      2.545485
  N      -5.980020     -5.533984      3.011164
  Mo     -4.149759     -4.620412      3.465021
  N      -2.727610     -5.946370      4.606707
  C      -1.987378     -7.039231      3.931148
  C      -2.922502     -7.665802      2.913225
  H      -1.689265     -7.797822      4.672436
  H      -1.077600     -6.635647      3.465630
  H      -3.730720     -8.176336      3.446296
  H      -2.382444     -8.416520      2.310868
  H      -6.867285     -7.198057      2.064137
  H      -5.755811     -7.593248      3.402179
  H      -5.066313     -6.460998      0.633853
  H      -4.769979     -8.130153      1.175317
  H      -2.202915     -4.473686     -0.177084
  H      -3.890039     -5.009180     -0.228579
  H      -1.584043     -6.153220      1.420759
  H      -2.538727     -7.002157      0.174563
  C      -3.238143     -2.675345      1.277616
  C      -3.629488     -2.187682      0.006993
  C      -3.613489     -0.834828     -0.295007
  C      -3.178018      0.068505      0.675150
  F      -3.195240      1.395651      0.387110
  C      -2.736273     -0.348864      1.911430
  C      -2.745755     -1.720795      2.229586
  C      -2.220561     -2.205994      3.490969
  O      -2.635634     -3.300826      4.005766
  C      -1.122338     -1.557699      4.215661
  F      -0.962710     -2.112539      5.448824
  S      -0.074727     -0.407133      3.720920
  C      -7.179145     -5.111024      3.523350
  C      -8.177989     -6.050668      3.902055
  C      -9.355782     -5.663484      4.513541
  C      -9.583732     -4.304470      4.748696
  F     -10.719938     -3.936809      5.393531
  C      -8.684248     -3.340473      4.361237
  C      -7.483435     -3.712659      3.720060
  C      -6.575776     -2.734502      3.184839
  O      -5.330569     -3.017657      2.992752
  C      -6.979591     -1.409645      2.718667
  F      -5.886857     -0.683115      2.347553
  S      -8.459586     -0.736099      2.537099
  C      -2.166598     -5.325911      5.754043
  C      -0.802328     -5.521543      6.016893
  C      -0.186833     -4.979140      7.136595
  C      -0.964915     -4.219845      8.003209
  F      -0.380694     -3.653323      9.089477
  C      -2.306196     -3.997332      7.776147
  C      -2.963352     -4.540122      6.647121
  C      -4.351109     -4.091750      6.432780
  O      -4.903515     -3.896590      5.289093
  C      -5.228789     -3.782225      7.565227
  F      -6.254732     -2.969094      7.184180
  S      -5.224028     -4.401476      9.078409
  H      -3.998391     -2.888559     -0.740041
  H      -3.954717     -0.467600     -1.263355
  H      -2.395968      0.384315      2.638387
  H      -7.989681     -7.114770      3.785341
  H     -10.084651     -6.403103      4.845813
  H      -8.895086     -2.293333      4.559913
  H      -0.201655     -6.118108      5.334177
  H       0.873432     -5.135410      7.332774
  H      -2.845088     -3.348127      8.460903
  N      -4.100025     -6.138085      4.629476
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.992103882983
  N      -3.301577     -4.018883      1.561296
  C      -3.058659     -4.895312      0.427279
  C      -2.613718     -6.238408      0.957434
  N      -3.520234     -6.640016      2.035984
  C      -4.829811     -7.090705      1.534103
  C      -5.913633     -6.928490      2.585834
  N      -5.979514     -5.541280      3.031197
  Mo     -4.148339     -4.626502      3.477321
  N      -2.721506     -5.939366      4.607023
  C      -1.965864     -7.014857      3.917522
  C      -2.902844     -7.655203      2.909624
  H      -1.638724     -7.770174      4.649617
  H      -1.072514     -6.587778      3.440826
  H      -3.699261     -8.173346      3.453237
  H      -2.360008     -8.402674      2.305596
  H      -6.865211     -7.235598      2.126211
  H      -5.723072     -7.586536      3.452406
  H      -5.093960     -6.482844      0.658747
  H      -4.774938     -8.145501      1.205811
  H      -2.269787     -4.480494     -0.221119
  H      -3.959528     -5.010648     -0.208781
  H      -1.603300     -6.144277      1.378780
  H      -2.582573     -7.001166      0.157045
  C      -3.230401     -2.672986      1.270867
  C      -3.609181     -2.180179     -0.003635
  C      -3.586061     -0.827741     -0.302843
  C      -3.154458      0.074494      0.671724
  F      -3.167409      1.401791      0.385131
  C      -2.722511     -0.345929      1.909995
  C      -2.738560     -1.718664      2.226234
  C      -2.213208     -2.205795      3.484744
  O      -2.615330     -3.304921      3.997507
  C      -1.116190     -1.550301      4.211598
  F      -0.968380     -2.092501      5.450763
  S      -0.055572     -0.415747      3.710488
  C      -7.179536     -5.107579      3.533337
  C      -8.181199     -6.040826      3.922156
  C      -9.359646     -5.644426      4.525309
  C      -9.586470     -4.281407      4.741850
  F     -10.723702     -3.903473      5.378216
  C      -8.683875     -3.324330      4.345219
  C      -7.480928     -3.706264      3.713101
  C      -6.570053     -2.734867      3.172124
  O      -5.321990     -3.013964      2.991971
  C      -6.977751     -1.417360      2.686736
  F      -5.884556     -0.680144      2.336958
  S      -8.459355     -0.752946      2.484319
  C      -2.158747     -5.320570      5.757776
  C      -0.791268     -5.494726      6.014679
  C      -0.186463     -4.957281      7.142644
  C      -0.979123     -4.227394      8.022783
  F      -0.405181     -3.672261      9.120050
  C      -2.324264     -4.024300      7.797535
  C      -2.966429     -4.558193      6.657210
  C      -4.358562     -4.120729      6.433935
  O      -4.891847     -3.894280      5.283440
  C      -5.249355     -3.841006      7.559437
  F      -6.268561     -3.014222      7.192682
  S      -5.266689     -4.535305      9.039974
  H      -3.977557     -2.878485     -0.753379
  H      -3.920738     -0.456720     -1.272261
  H      -2.385265      0.385045      2.640744
  H      -7.992279     -7.106544      3.821093
  H     -10.089936     -6.378973      4.866039
  H      -8.894327     -2.274779      4.532304
  H      -0.180817     -6.070175      5.321974
  H       0.876590     -5.095529      7.337964
  H      -2.879768     -3.398700      8.492008
  N      -4.094607     -6.148143      4.640137
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.993598632507
  N      -3.300078     -4.011473      1.555831
  C      -3.105056     -4.893185      0.416913
  C      -2.644647     -6.235483      0.937624
  N      -3.526357     -6.638662      2.036819
  C      -4.840071     -7.104587      1.557655
  C      -5.909765     -6.942611      2.624463
  N      -5.978217     -5.549887      3.052627
  Mo     -4.145186     -4.635942      3.491146
  N      -2.718020     -5.935234      4.604733
  C      -1.945129     -6.991095      3.899207
  C      -2.883810     -7.646253      2.902426
  H      -1.589219     -7.741495      4.622624
  H      -1.069769     -6.539557      3.411557
  H      -3.665854     -8.175669      3.456239
  H      -2.337302     -8.387278      2.293753
  H      -6.864340     -7.268346      2.185107
  H      -5.694984     -7.583872      3.497843
  H      -5.122460     -6.503294      0.683334
  H      -4.781222     -8.160293      1.233294
  H      -2.339217     -4.487308     -0.264126
  H      -4.029972     -5.009075     -0.183578
  H      -1.624741     -6.137880      1.334632
  H      -2.630337     -6.999195      0.137715
  C      -3.220822     -2.670325      1.266223
  C      -3.585220     -2.172693     -0.012930
  C      -3.557954     -0.820520     -0.308681
  C      -3.135172      0.081503      0.671392
  F      -3.146136      1.408989      0.386669
  C      -2.715336     -0.341091      1.912600
  C      -2.735101     -1.714590      2.227284
  C      -2.211631     -2.202239      3.484268
  O      -2.598121     -3.308235      3.991048
  C      -1.122683     -1.535204      4.219582
  F      -0.996431     -2.060285      5.467836
  S      -0.056772     -0.404520      3.724126
  C      -7.178450     -5.105435      3.544905
  C      -8.183646     -6.032050      3.942732
  C      -9.361987     -5.626141      4.538395
  C      -9.586473     -4.259385      4.737824
  F     -10.724157     -3.871823      5.366934
  C      -8.680573     -3.309566      4.332457
  C      -7.476183     -3.701071      3.708132
  C      -6.561544     -2.737122      3.160793
  O      -5.311646     -3.015571      2.992927
  C      -6.968775     -1.427223      2.653957
  F      -5.874232     -0.696401      2.292456
  S      -8.450311     -0.781183      2.399246
  C      -2.151379     -5.321204      5.761191
  C      -0.782416     -5.478970      6.012217
  C      -0.185918     -4.947714      7.148493
  C      -0.989443     -4.243088      8.039714
  F      -0.423623     -3.699453      9.146693
  C      -2.337602     -4.053951      7.815961
  C      -2.968211     -4.578511      6.666321
  C      -4.363248     -4.147290      6.435463
  O      -4.877869     -3.893140      5.278263
  C      -5.266871     -3.888179      7.551845
  F      -6.272072     -3.039143      7.198376
  S      -5.293416     -4.613908      9.018356
  H      -3.950351     -2.867615     -0.767312
  H      -3.884600     -0.447108     -1.280151
  H      -2.385444      0.388983      2.647697
  H      -7.994568     -7.099151      3.856372
  H     -10.094178     -6.354960      4.887659
  H      -8.889857     -2.257815      4.508984
  H      -0.163857     -6.035412      5.310952
  H       0.879101     -5.071694      7.343358
  H      -2.906575     -3.449165      8.518478
  N      -4.082585     -6.161051      4.648689
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.994968538531
  N      -3.297354     -4.004748      1.552233
  C      -3.152428     -4.891417      0.410008
  C      -2.678490     -6.233481      0.920140
  N      -3.535579     -6.637964      2.039666
  C      -4.851991     -7.119216      1.581551
  C      -5.908076     -6.957655      2.661826
  N      -5.975970     -5.560184      3.076918
  Mo     -4.144101     -4.649910      3.506629
  N      -2.716007     -5.927689      4.600144
  C      -1.927963     -6.964485      3.880364
  C      -2.866611     -7.637602      2.896169
  H      -1.542605     -7.706892      4.596726
  H      -1.072992     -6.487921      3.380715
  H      -3.632053     -8.180863      3.459979
  H      -2.315752     -8.369561      2.280764
  H      -6.865930     -7.296184      2.240851
  H      -5.672380     -7.585324      3.539757
  H      -5.151281     -6.523366      0.709150
  H      -4.788922     -8.175482      1.260546
  H      -2.411732     -4.495887     -0.304101
  H      -4.101401     -5.006741     -0.151797
  H      -1.649425     -6.133409      1.291914
  H      -2.682097     -6.997835      0.120974
  C      -3.208176     -2.669753      1.263398
  C      -3.552445     -2.167316     -0.022185
  C      -3.516413     -0.816170     -0.315038
  C      -3.102911      0.085736      0.670706
  F      -3.107694      1.413014      0.385792
  C      -2.700744     -0.338287      1.916167
  C      -2.729228     -1.712285      2.231388
  C      -2.212900     -2.201210      3.487437
  O      -2.585368     -3.314977      3.984337
  C      -1.136272     -1.523445      4.237456
  F      -1.031495     -2.041953      5.489847
  S      -0.060324     -0.400037      3.752088
  C      -7.177094     -5.106980      3.558366
  C      -8.186113     -6.026620      3.963825
  C      -9.365130     -5.610574      4.550090
  C      -9.587878     -4.240485      4.730758
  F     -10.727650     -3.843479      5.349404
  C      -8.678060     -3.298320      4.317566
  C      -7.471195     -3.700179      3.704459
  C      -6.552965     -2.743499      3.150894
  O      -5.302602     -3.023569      2.995909
  C      -6.959551     -1.440514      2.626540
  F      -5.863970     -0.697203      2.293294
  S      -8.441249     -0.803609      2.353961
  C      -2.144749     -5.316964      5.760155
  C      -0.774161     -5.456750      6.001909
  C      -0.183056     -4.926649      7.143009
  C      -0.994636     -4.244291      8.043298
  F      -0.434031     -3.705579      9.155310
  C      -2.346594     -4.070807      7.825191
  C      -2.970032     -4.592368      6.671154
  C      -4.367871     -4.173489      6.435387
  O      -4.866163     -3.899843      5.270433
  C      -5.286906     -3.937352      7.538704
  F      -6.297976     -3.094613      7.184316
  S      -5.328182     -4.683357      8.996948
  H      -3.914061     -2.856897     -0.782827
  H      -3.830995     -0.441216     -1.289962
  H      -2.379183      0.391483      2.655201
  H      -7.997895     -7.094957      3.893153
  H     -10.099969     -6.332904      4.907092
  H      -8.886281     -2.244113      4.480737
  H      -0.148612     -5.995241      5.292916
  H       0.884234     -5.034490      7.334758
  H      -2.925081     -3.483700      8.534464
  N      -4.079328     -6.179762      4.656700
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.996080186917
  N      -3.290592     -3.998137      1.545522
  C      -3.195783     -4.888793      0.401987
  C      -2.710168     -6.231115      0.900753
  N      -3.542020     -6.636774      2.040269
  C      -4.861030     -7.133177      1.603804
  C      -5.904232     -6.970873      2.696307
  N      -5.971215     -5.569392      3.099567
  Mo     -4.136637     -4.663929      3.520608
  N      -2.708718     -5.920761      4.594325
  C      -1.906726     -6.936821      3.858221
  C      -2.844907     -7.627796      2.886392
  H      -1.492829     -7.670901      4.567042
  H      -1.072953     -6.435516      3.347213
  H      -3.592587     -8.186562      3.459030
  H      -2.290006     -8.347955      2.261223
  H      -6.865873     -7.317299      2.291520
  H      -5.651701     -7.588773      3.576698
  H      -5.176116     -6.543084      0.733085
  H      -4.793488     -8.190311      1.287202
  H      -2.481431     -4.503742     -0.343835
  H      -4.167716     -5.001266     -0.119914
  H      -1.672628     -6.130092      1.248067
  H      -2.732044     -6.995783      0.102419
  C      -3.197761     -2.668582      1.257304
  C      -3.530389     -2.163438     -0.033235
  C      -3.493746     -0.813321     -0.324107
  C      -3.090285      0.090356      0.665680
  F      -3.096295      1.417492      0.379268
  C      -2.700116     -0.332265      1.913938
  C      -2.729198     -1.706892      2.231412
  C      -2.216560     -2.193199      3.485939
  O      -2.570147     -3.316968      3.973972
  C      -1.155600     -1.500199      4.249757
  F      -1.070054     -2.010412      5.506795
  S      -0.079144     -0.374841      3.775095
  C      -7.172181     -5.107256      3.571155
  C      -8.185452     -6.018884      3.984586
  C      -9.363812     -5.591622      4.563848
  C      -9.582290     -4.218594      4.727190
  F     -10.722521     -3.811085      5.338140
  C      -8.668322     -3.284682      4.305185
  C      -7.460824     -3.697882      3.700729
  C      -6.538352     -2.748960      3.139709
  O      -5.288646     -3.033421      2.995777
  C      -6.940923     -1.451160      2.598785
  F      -5.843013     -0.709780      2.269594
  S      -8.420853     -0.828539      2.290365
  C      -2.139234     -5.317366      5.762520
  C      -0.769087     -5.449955      6.003440
  C      -0.185808     -4.931806      7.155577
  C      -1.005821     -4.271890      8.063577
  F      -0.453588     -3.748298      9.187450
  C      -2.358726     -4.102694      7.844302
  C      -2.973013     -4.608241      6.678581
  C      -4.368663     -4.192300      6.437529
  O      -4.849302     -3.902644      5.263846
  C      -5.298487     -3.964975      7.528039
  F      -6.325704     -3.146555      7.157469
  S      -5.345244     -4.695358      8.995859
  H      -3.888609     -2.849497     -0.798412
  H      -3.801599     -0.439325     -1.301628
  H      -2.389039      0.399488      2.655557
  H      -7.999645     -7.088509      3.928645
  H     -10.101685     -6.306476      4.929539
  H      -8.872983     -2.227881      4.455767
  H      -0.136361     -5.972744      5.289325
  H       0.881601     -5.033794      7.349746
  H      -2.945337     -3.533444      8.561642
  N      -4.065872     -6.192144      4.662874
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.996860817215
  N      -3.282993     -3.994422      1.540442
  C      -3.236709     -4.886938      0.396559
  C      -2.742004     -6.230264      0.883418
  N      -3.550124     -6.638308      2.040669
  C      -4.870456     -7.150265      1.624697
  C      -5.903139     -6.985202      2.726443
  N      -5.968244     -5.580481      3.119504
  Mo     -4.131421     -4.683489      3.534985
  N      -2.701618     -5.917060      4.590118
  C      -1.889238     -6.914037      3.839343
  C      -2.826058     -7.620158      2.877656
  H      -1.449449     -7.640307      4.540363
  H      -1.076035     -6.389984      3.318354
  H      -3.557990     -8.193516      3.456299
  H      -2.266813     -8.328064      2.243031
  H      -6.868237     -7.336094      2.334530
  H      -5.638377     -7.595329      3.608615
  H      -5.199119     -6.567731      0.753978
  H      -4.797836     -8.208902      1.315106
  H      -2.548238     -4.511925     -0.378008
  H      -4.229280     -4.993432     -0.086395
  H      -1.697726     -6.128873      1.209969
  H      -2.779798     -6.994480      0.085537
  C      -3.187310     -2.668910      1.255631
  C      -3.509715     -2.158239     -0.038113
  C      -3.470381     -0.808768     -0.325019
  C      -3.074116      0.093852      0.670026
  F      -3.079159      1.421427      0.383892
  C      -2.696212     -0.330176      1.919910
  C      -2.727527     -1.706028      2.237184
  C      -2.220960     -2.193159      3.490125
  O      -2.555951     -3.327765      3.965452
  C      -1.177000     -1.489391      4.271947
  F      -1.116301     -1.992347      5.532955
  S      -0.100166     -0.359906      3.813201
  C      -7.169368     -5.110177      3.579579
  C      -8.188558     -6.013345      3.996935
  C      -9.367040     -5.574752      4.567203
  C      -9.580846     -4.199280      4.714487
  F     -10.722509     -3.781146      5.315425
  C      -8.661390     -3.273575      4.286937
  C      -7.452223     -3.698527      3.694259
  C      -6.523772     -2.757715      3.128721
  O      -5.275705     -3.047934      2.995483
  C      -6.921355     -1.462234      2.576035
  F      -5.821623     -0.716629      2.267895
  S      -8.399310     -0.848636      2.244847
  C      -2.134568     -5.315843      5.762710
  C      -0.763285     -5.439912      5.999431
  C      -0.182216     -4.926164      7.155147
  C      -1.006627     -4.280184      8.067948
  F      -0.457668     -3.760383      9.195837
  C      -2.361113     -4.117556      7.852429
  C      -2.974362     -4.617772      6.683197
  C      -4.369502     -4.207793      6.440531
  O      -4.836391     -3.908937      5.259218
  C      -5.310361     -3.992654      7.518966
  F      -6.356821     -3.204399      7.129121
  S      -5.353287     -4.682298      9.008433
  H      -3.866577     -2.839214     -0.808150
  H      -3.771785     -0.433614     -1.304048
  H      -2.395062      0.401586      2.665499
  H      -8.006963     -7.084246      3.954592
  H     -10.109091     -6.282039      4.938796
  H      -8.861356     -2.214273      4.424920
  H      -0.126451     -5.951065      5.280792
  H       0.886169     -5.021342      7.346755
  H      -2.949219     -3.557470      8.575189
  N      -4.054155     -6.211199      4.668104
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.997283321230
  N      -3.276110     -3.990428      1.533780
  C      -3.277104     -4.883457      0.390916
  C      -2.771902     -6.226524      0.866898
  N      -3.556238     -6.637005      2.040988
  C      -4.876834     -7.166054      1.645445
  C      -5.901187     -6.996366      2.754091
  N      -5.965088     -5.588778      3.137724
  Mo     -4.125302     -4.699644      3.547911
  N      -2.689051     -5.911971      4.588673
  C      -1.869860     -6.890723      3.823038
  C      -2.805987     -7.608823      2.869592
  H      -1.406134     -7.611725      4.513772
  H      -1.075760     -6.346353      3.293289
  H      -3.524191     -8.194654      3.452985
  H      -2.242702     -8.305431      2.226537
  H      -6.868678     -7.351526      2.372502
  H      -5.626646     -7.599144      3.638130
  H      -5.217696     -6.594937      0.771854
  H      -4.797609     -8.227149      1.346926
  H      -2.615443     -4.517197     -0.410740
  H      -4.288282     -4.983966     -0.052880
  H      -1.722056     -6.122799      1.174474
  H      -2.823262     -6.991207      0.070523
  C      -3.181355     -2.667644      1.252464
  C      -3.500973     -2.151847     -0.042138
  C      -3.459702     -0.802900     -0.325707
  C      -3.064850      0.098025      0.672870
  F      -3.068950      1.426067      0.387052
  C      -2.693676     -0.327728      1.922755
  C      -2.726112     -1.704842      2.239078
  C      -2.223016     -2.193045      3.489956
  O      -2.538513     -3.338079      3.953819
  C      -1.194929     -1.478929      4.286922
  F      -1.146415     -1.983594      5.546916
  S      -0.108965     -0.356608      3.835696
  C      -7.166314     -5.110628      3.587252
  C      -8.190980     -6.005707      4.008095
  C      -9.369680     -5.556840      4.569701
  C      -9.578644     -4.179382      4.703227
  F     -10.720974     -3.751041      5.295592
  C      -8.654093     -3.261197      4.270809
  C      -7.444044     -3.696848      3.687560
  C      -6.509444     -2.763836      3.118056
  O      -5.263001     -3.058244      2.992619
  C      -6.902224     -1.469829      2.553616
  F      -5.800084     -0.728853      2.249877
  S      -8.375794     -0.872730      2.178276
  C      -2.129153     -5.313094      5.766071
  C      -0.757195     -5.432150      6.003566
  C      -0.179851     -4.926681      7.164429
  C      -1.010174     -4.294330      8.081358
  F      -0.466638     -3.781983      9.215837
  C      -2.364727     -4.135422      7.865164
  C      -2.974700     -4.625262      6.689425
  C      -4.369090     -4.218105      6.444634
  O      -4.824141     -3.910952      5.257543
  C      -5.317963     -4.017029      7.514129
  F      -6.395522     -3.280590      7.100384
  S      -5.353192     -4.673120      9.019876
  H      -3.859889     -2.829316     -0.814144
  H      -3.759111     -0.425758     -1.304510
  H      -2.398823      0.403193      2.671623
  H      -8.013957     -7.077753      3.978149
  H     -10.115473     -6.257453      4.946191
  H      -8.848839     -2.199859      4.398638
  H      -0.116710     -5.933234      5.281107
  H       0.888636     -5.019079      7.356095
  H      -2.954747     -3.584456      8.593322
  N      -4.042977     -6.224840      4.675953
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.997366660557
  N      -3.269074     -3.989821      1.525288
  C      -3.308167     -4.883255      0.384687
  C      -2.795164     -6.225757      0.852435
  N      -3.560170     -6.638072      2.039754
  C      -4.880284     -7.182637      1.661739
  C      -5.899414     -7.007455      2.774476
  N      -5.963991     -5.597670      3.149426
  Mo     -4.118078     -4.713605      3.557096
  N      -2.676502     -5.914640      4.590833
  C      -1.852136     -6.876152      3.809698
  C      -2.788838     -7.601259      2.861708
  H      -1.370039     -7.595689      4.489157
  H      -1.072645     -6.315795      3.274363
  H      -3.496687     -8.196659      3.448183
  H      -2.222148     -8.288703      2.211907
  H      -6.868089     -7.366131      2.398979
  H      -5.619664     -7.605490      3.660071
  H      -5.230493     -6.624863      0.783139
  H      -4.793964     -8.246664      1.376269
  H      -2.669067     -4.524847     -0.438713
  H      -4.333663     -4.978101     -0.026051
  H      -1.741466     -6.119673      1.146023
  H      -2.856330     -6.991396      0.057761
  C      -3.176050     -2.667796      1.246673
  C      -3.498964     -2.148293     -0.047040
  C      -3.456128     -0.799559     -0.329077
  C      -3.058280      0.099516      0.670978
  F      -3.059947      1.427981      0.385166
  C      -2.689960     -0.327725      1.920491
  C      -2.723167     -1.705694      2.236185
  C      -2.223490     -2.193304      3.487112
  O      -2.520759     -3.347483      3.941941
  C      -1.211757     -1.467887      4.297285
  F      -1.202455     -1.940786      5.569883
  S      -0.140007     -0.326099      3.861538
  C      -7.165410     -5.112491      3.589322
  C      -8.195987     -6.000976      4.009983
  C      -9.376651     -5.543881      4.560774
  C      -9.582374     -4.164649      4.681635
  F     -10.727615     -3.727709      5.262215
  C      -8.652311     -3.252625      4.248242
  C      -7.439093     -3.697086      3.677725
  C      -6.498923     -2.770968      3.107260
  O      -5.253081     -3.066986      2.986565
  C      -6.889745     -1.476152      2.537288
  F      -5.789691     -0.716051      2.283258
  S      -8.362649     -0.879518      2.159902
  C      -2.122537     -5.317231      5.772148
  C      -0.750548     -5.438526      6.012499
  C      -0.173785     -4.940897      7.176440
  C      -1.006625     -4.312539      8.094411
  F      -0.465816     -3.805702      9.233112
  C      -2.360139     -4.150855      7.875474
  C      -2.970362     -4.632401      6.696110
  C      -4.364748     -4.220502      6.450458
  O      -4.811443     -3.905846      5.260419
  C      -5.318506     -4.025990      7.515636
  F      -6.408783     -3.313202      7.088040
  S      -5.339031     -4.632384      9.042608
  H      -3.862348     -2.824221     -0.818403
  H      -3.756383     -0.420446     -1.306986
  H      -2.397459      0.402062      2.671582
  H      -8.022614     -7.074033      3.989484
  H     -10.126905     -6.239352      4.938338
  H      -8.843704     -2.189390      4.365969
  H      -0.109881     -5.936526      5.287819
  H       0.894382     -5.036653      7.368722
  H      -2.949149     -3.601926      8.606204
  N      -4.023144     -6.232278      4.682017
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.997546784673
  N      -3.269402     -3.989274      1.526903
  C      -3.305175     -4.882778      0.386235
  C      -2.793427     -6.224931      0.855731
  N      -3.561591     -6.637219      2.041153
  C      -4.880735     -7.181621      1.660359
  C      -5.901751     -7.005858      2.770920
  N      -5.964374     -5.596924      3.148825
  Mo     -4.120650     -4.714287      3.557674
  N      -2.677285     -5.915401      4.593679
  C      -1.856813     -6.880846      3.814795
  C      -2.794128     -7.601864      2.864641
  H      -1.379077     -7.603549      4.494013
  H      -1.073512     -6.324314      3.281122
  H      -3.505142     -8.194910      3.449738
  H      -2.227515     -8.291149      2.216740
  H      -6.869959     -7.362502      2.392388
  H      -5.625049     -7.605830      3.656131
  H      -5.228884     -6.625554      0.779935
  H      -4.794055     -8.246107      1.377000
  H      -2.664457     -4.524798     -0.436076
  H      -4.330023     -4.978177     -0.025850
  H      -1.740720     -6.118046      1.152391
  H      -2.852049     -6.990923      0.061324
  C      -3.176947     -2.666836      1.249571
  C      -3.503147     -2.145051     -0.041975
  C      -3.460245     -0.795797     -0.321415
  C      -3.059912      0.101047      0.679523
  F      -3.061905      1.430010      0.396871
  C      -2.689008     -0.328886      1.927568
  C      -2.721128     -1.707521      2.239691
  C      -2.221985     -2.198440      3.490470
  O      -2.520325     -3.352909      3.942927
  C      -1.211767     -1.474950      4.303722
  F      -1.194097     -1.962195      5.570458
  S      -0.120772     -0.352075      3.865691
  C      -7.166403     -5.112403      3.587874
  C      -8.197282     -6.001305      4.006706
  C      -9.379006     -5.544960      4.555448
  C      -9.585593     -4.165901      4.677081
  F     -10.731640     -3.729709      5.256100
  C      -8.655134     -3.253472      4.245689
  C      -7.441164     -3.697251      3.676262
  C      -6.500359     -2.771088      3.107863
  O      -5.254926     -3.066311      2.986633
  C      -6.890929     -1.475159      2.539535
  F      -5.789897     -0.720068      2.275759
  S      -8.361537     -0.886693      2.141239
  C      -2.121175     -5.314079      5.770951
  C      -0.748598     -5.434311      6.009379
  C      -0.168915     -4.930272      7.168684
  C      -0.999501     -4.295908      8.084940
  F      -0.455953     -3.782012      9.218764
  C      -2.353435     -4.136405      7.868062
  C      -2.966600     -4.625746      6.693705
  C      -4.363234     -4.218167      6.450390
  O      -4.814683     -3.906790      5.262422
  C      -5.315981     -4.031018      7.518178
  F      -6.410701     -3.323478      7.093764
  S      -5.332548     -4.645570      9.041866
  H      -3.868796     -2.819813     -0.813162
  H      -3.762849     -0.414102     -1.297478
  H      -2.395491      0.399031      2.679788
  H      -8.024057     -7.074265      3.985908
  H     -10.129486     -6.241118      4.930985
  H      -8.846996     -2.190508      4.364300
  H      -0.110236     -5.935938      5.285230
  H       0.899626     -5.024942      7.358744
  H      -2.940511     -3.583195      8.596899
  N      -4.029089     -6.235996      4.684251
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.997600312121
  N      -3.270781     -3.987957      1.525981
  C      -3.301742     -4.882091      0.385875
  C      -2.790423     -6.223036      0.858870
  N      -3.562447     -6.634647      2.042057
  C      -4.880596     -7.178527      1.657012
  C      -5.903623     -7.003694      2.765469
  N      -5.964599     -5.595835      3.147956
  Mo     -4.122249     -4.713045      3.557188
  N      -2.677785     -5.917033      4.597172
  C      -1.861169     -6.885249      3.819105
  C      -2.799237     -7.601719      2.866324
  H      -1.388145     -7.612275      4.497253
  H      -1.073401     -6.332562      3.287929
  H      -3.513037     -8.192631      3.450144
  H      -2.233076     -8.292547      2.219520
  H      -6.871425     -7.357541      2.383292
  H      -5.630312     -7.607228      3.649358
  H      -5.226405     -6.623396      0.775106
  H      -4.793085     -8.243251      1.374797
  H      -2.658719     -4.524360     -0.434765
  H      -4.325438     -4.979295     -0.028906
  H      -1.738895     -6.114521      1.159128
  H      -2.845758     -6.990347      0.065566
  C      -3.178435     -2.665590      1.248769
  C      -3.506398     -2.143423     -0.041682
  C      -3.460911     -0.794085     -0.320634
  C      -3.055192      0.101272      0.679524
  F      -3.053052      1.430203      0.397382
  C      -2.682205     -0.329984      1.926770
  C      -2.718206     -1.708549      2.238151
  C      -2.219427     -2.201148      3.488758
  O      -2.519068     -3.355577      3.941011
  C      -1.209560     -1.477616      4.301588
  F      -1.200399     -1.954468      5.572176
  S      -0.119296     -0.353841      3.862791
  C      -7.167390     -5.112743      3.587811
  C      -8.197117     -6.003013      4.006278
  C      -9.379416     -5.548432      4.555237
  C      -9.587401     -4.169669      4.678731
  F     -10.733671     -3.735252      5.258413
  C      -8.657693     -3.256044      4.248397
  C      -7.443603     -3.698006      3.677464
  C      -6.503569     -2.770780      3.110161
  O      -5.258279     -3.064357      2.985839
  C      -6.895182     -1.473587      2.544413
  F      -5.794150     -0.718670      2.279629
  S      -8.364286     -0.891770      2.131562
  C      -2.120695     -5.314339      5.771880
  C      -0.748295     -5.436219      6.010760
  C      -0.167212     -4.928458      7.167666
  C      -0.996274     -4.288653      8.081883
  F      -0.451407     -3.771008      9.213048
  C      -2.350061     -4.128531      7.864508
  C      -2.964000     -4.621949      6.692765
  C      -4.361558     -4.215192      6.450591
  O      -4.817290     -3.905533      5.264733
  C      -5.311961     -4.031576      7.521503
  F      -6.411657     -3.330946      7.099123
  S      -5.326480     -4.658597      9.039842
  H      -3.874225     -2.818161     -0.811980
  H      -3.764689     -0.410621     -1.295660
  H      -2.383488      0.396592      2.678315
  H      -8.023019     -7.075821      3.984496
  H     -10.129114     -6.246027      4.929730
  H      -8.850574     -2.193496      4.369111
  H      -0.111951     -5.942220      5.287752
  H       0.901204     -5.024389      7.357800
  H      -2.936366     -3.571723      8.591328
  N      -4.034732     -6.234606      4.686465
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.997646292817
  N      -3.270890     -3.985073      1.522011
  C      -3.297220     -4.880968      0.383733
  C      -2.785746     -6.219993      0.862187
  N      -3.562198     -6.630521      2.043087
  C      -4.878595     -7.175370      1.652690
  C      -5.904260     -7.002302      2.758550
  N      -5.963937     -5.596079      3.146488
  Mo     -4.121725     -4.712370      3.557184
  N      -2.678111     -5.921451      4.603722
  C      -1.864745     -6.890501      3.824403
  C      -2.803501     -7.600706      2.867678
  H      -1.397350     -7.623976      4.499892
  H      -1.071428     -6.341517      3.297483
  H      -3.520305     -8.190033      3.449391
  H      -2.237334     -8.292326      2.221541
  H      -6.871539     -7.352248      2.371234
  H      -5.636010     -7.611494      3.640303
  H      -5.221922     -6.622453      0.768473
  H      -4.788362     -8.240461      1.372598
  H      -2.652526     -4.524566     -0.436247
  H      -4.320130     -4.980963     -0.032798
  H      -1.735775     -6.108729      1.166993
  H      -2.836601     -6.989765      0.071015
  C      -3.180331     -2.662901      1.245023
  C      -3.512290     -2.140657     -0.043936
  C      -3.468917     -0.790864     -0.321407
  C      -3.060773      0.103409      0.678814
  F      -3.059428      1.432646      0.398578
  C      -2.683707     -0.328871      1.924849
  C      -2.717829     -1.707879      2.234423
  C      -2.217541     -2.201764      3.484538
  O      -2.514472     -3.357857      3.935666
  C      -1.210161     -1.476701      4.298259
  F      -1.197121     -1.959163      5.566603
  S      -0.102268     -0.371571      3.854749
  C      -7.167740     -5.114091      3.586045
  C      -8.196642     -6.005802      4.003558
  C      -9.380259     -5.552978      4.551098
  C      -9.590337     -4.174341      4.674993
  F     -10.737980     -3.741670      5.253070
  C      -8.661042     -3.259583      4.246479
  C      -7.445636     -3.699776      3.676396
  C      -6.506413     -2.771721      3.110881
  O      -5.261296     -3.062766      2.982098
  C      -6.899999     -1.472399      2.549241
  F      -5.800723     -0.708694      2.302119
  S      -8.368555     -0.895444      2.128610
  C      -2.120412     -5.317970      5.776675
  C      -0.748868     -5.445526      6.018369
  C      -0.166208     -4.934637      7.173059
  C      -0.992866     -4.285447      8.083258
  F      -0.446574     -3.764127      9.211632
  C      -2.345759     -4.120906      7.863037
  C      -2.960609     -4.617979      6.693978
  C      -4.358623     -4.208103      6.452088
  O      -4.817762     -3.899310      5.268748
  C      -5.306128     -4.024268      7.526971
  F      -6.404954     -3.320439      7.108460
  S      -5.313940     -4.649565      9.045684
  H      -3.881002     -2.816388     -0.813135
  H      -3.775995     -0.405487     -1.294728
  H      -2.382481      0.396904      2.676189
  H      -8.020975     -7.078435      3.981339
  H     -10.129463     -6.252054      4.924031
  H      -8.855745     -2.197366      4.368129
  H      -0.115544     -5.959264      5.298033
  H       0.901538     -5.035262      7.364874
  H      -2.930801     -3.557753      8.586145
  N      -4.035253     -6.230704      4.690440
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.997685501584
  N      -3.270450     -3.984407      1.519649
  C      -3.299853     -4.881473      0.382681
  C      -2.787284     -6.220149      0.862349
  N      -3.563155     -6.630100      2.044316
  C      -4.879202     -7.176226      1.653768
  C      -5.904129     -7.003801      2.760374
  N      -5.962316     -5.597648      3.148448
  Mo     -4.120597     -4.716007      3.559080
  N      -2.678742     -5.923224      4.604880
  C      -1.865471     -6.891882      3.825069
  C      -2.804019     -7.601171      2.867891
  H      -1.398161     -7.625917      4.500066
  H      -1.072146     -6.342396      3.298831
  H      -3.520510     -8.191367      3.449068
  H      -2.237818     -8.291876      2.220920
  H      -6.872066     -7.352556      2.373643
  H      -5.635929     -7.613672      3.641685
  H      -5.223351     -6.623315      0.769972
  H      -4.787806     -8.241088      1.373322
  H      -2.657129     -4.526546     -0.439474
  H      -4.323684     -4.982250     -0.031314
  H      -1.737198     -6.107954      1.166339
  H      -2.838281     -6.990980      0.072264
  C      -3.179817     -2.662984      1.243489
  C      -3.510740     -2.138792     -0.045393
  C      -3.469397     -0.788586     -0.320011
  C      -3.064099      0.104744      0.682444
  F      -3.065205      1.434469      0.404469
  C      -2.687543     -0.328955      1.927969
  C      -2.719591     -1.708645      2.235358
  C      -2.217164     -2.204465      3.483466
  O      -2.510586     -3.362230      3.932003
  C      -1.210388     -1.478868      4.298029
  F      -1.205487     -1.953262      5.569498
  S      -0.108147     -0.367260      3.857488
  C      -7.166079     -5.114612      3.586418
  C      -8.196114     -6.005330      4.003405
  C      -9.379942     -5.551167      4.549150
  C      -9.589701     -4.172225      4.670955
  F     -10.738089     -3.738509      5.246568
  C      -8.659413     -3.258489      4.242645
  C      -7.443244     -3.700055      3.675353
  C      -6.503274     -2.773070      3.109777
  O      -5.258813     -3.065106      2.980824
  C      -6.896397     -1.473271      2.548458
  F      -5.797453     -0.707117      2.308043
  S      -8.364816     -0.897463      2.126597
  C      -2.119607     -5.319073      5.777223
  C      -0.748112     -5.447351      6.018598
  C      -0.165003     -4.935303      7.172578
  C      -0.990773     -4.284134      8.081936
  F      -0.443741     -3.761302      9.209182
  C      -2.343734     -4.118986      7.862062
  C      -2.959207     -4.617576      6.693970
  C      -4.357198     -4.208148      6.451801
  O      -4.815299     -3.899077      5.268059
  C      -5.305245     -4.024703      7.526023
  F      -6.404314     -3.321529      7.106752
  S      -5.312958     -4.644932      9.047129
  H      -3.878180     -2.813368     -0.816130
  H      -3.776364     -0.401809     -1.292784
  H      -2.388394      0.396294      2.680580
  H      -8.020933     -7.078042      3.982550
  H     -10.129890     -6.249325      4.922187
  H      -8.854001     -2.196032      4.362448
  H      -0.115171     -5.962581      5.299111
  H       0.902686     -5.036330      7.364353
  H      -2.928283     -3.554437      8.584328
  N      -4.035576     -6.234392      4.692848
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.997714801299
  N      -3.272493     -3.981471      1.514582
  C      -3.302065     -4.880540      0.379734
  C      -2.787999     -6.217931      0.862980
  N      -3.564268     -6.626938      2.045738
  C      -4.879627     -7.175177      1.653387
  C      -5.904145     -7.005843      2.760797
  N      -5.961772     -5.599823      3.149484
  Mo     -4.120199     -4.719271      3.560613
  N      -2.681762     -5.925216      4.607084
  C      -1.867218     -6.892075      3.826480
  C      -2.804564     -7.600084      2.867330
  H      -1.400372     -7.626884      4.501069
  H      -1.073505     -6.341150      3.302344
  H      -3.520448     -8.192387      3.447071
  H      -2.238236     -8.288640      2.218300
  H      -6.872713     -7.353560      2.374711
  H      -5.635573     -7.616909      3.641168
  H      -5.225048     -6.620855      0.771110
  H      -4.785411     -8.239104      1.370458
  H      -2.659703     -4.527079     -0.443402
  H      -4.325525     -4.983461     -0.034408
  H      -1.738205     -6.103757      1.167143
  H      -2.837825     -6.990900      0.074933
  C      -3.180072     -2.661335      1.239205
  C      -3.505129     -2.135627     -0.051200
  C      -3.462949     -0.785256     -0.323530
  C      -3.061117      0.107112      0.681638
  F      -3.061595      1.437150      0.404735
  C      -2.687983     -0.327725      1.927504
  C      -2.721824     -1.707791      2.233897
  C      -2.217427     -2.205918      3.479243
  O      -2.507359     -3.365619      3.925652
  C      -1.209791     -1.480137      4.293030
  F      -1.206574     -1.951691      5.565820
  S      -0.114256     -0.362265      3.853136
  C      -7.165282     -5.116922      3.587892
  C      -8.195028     -6.007778      4.005409
  C      -9.378146     -5.553517      4.552653
  C      -9.587698     -4.174532      4.674773
  F     -10.735718     -3.741077      5.251477
  C      -8.657772     -3.260814      4.245746
  C      -7.442042     -3.702368      3.677355
  C      -6.502979     -2.775147      3.110376
  O      -5.258975     -3.067478      2.978872
  C      -6.897021     -1.474539      2.550760
  F      -5.798991     -0.704844      2.317771
  S      -8.365602     -0.901359      2.127192
  C      -2.121383     -5.320909      5.779199
  C      -0.750213     -5.450893      6.020818
  C      -0.167347     -4.938178      7.174872
  C      -0.992281     -4.284977      8.083106
  F      -0.444738     -3.761418      9.209862
  C      -2.345222     -4.118243      7.863106
  C      -2.960527     -4.617532      6.695162
  C      -4.357651     -4.207512      6.451715
  O      -4.813894     -3.897996      5.266950
  C      -5.306310     -4.021747      7.524666
  F      -6.404365     -3.317641      7.103981
  S      -5.315950     -4.637904      9.047680
  H      -3.869348     -2.809196     -0.824397
  H      -3.766318     -0.397128     -1.296928
  H      -2.390020      0.397144      2.681112
  H      -8.019339     -7.080423      3.984450
  H     -10.127652     -6.251497      4.926961
  H      -8.852444     -2.198411      4.365966
  H      -0.117307     -5.968175      5.302826
  H       0.900122     -5.040249      7.367541
  H      -2.929743     -3.552271      8.584234
  N      -4.038157     -6.235706      4.694638
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.997732952667
  N      -3.274654     -3.979536      1.509350
  C      -3.300350     -4.880649      0.376661
  C      -2.785353     -6.216401      0.864949
  N      -3.563627     -6.624075      2.047373
  C      -4.878172     -7.172876      1.651610
  C      -5.903639     -7.006232      2.758417
  N      -5.960247     -5.600845      3.149195
  Mo     -4.119045     -4.721688      3.561107
  N      -2.683898     -5.927154      4.609205
  C      -1.869138     -6.895120      3.829917
  C      -2.805721     -7.600104      2.867955
  H      -1.405746     -7.631295      4.505409
  H      -1.072798     -6.345392      3.308644
  H      -3.522869     -8.193001      3.445515
  H      -2.239671     -8.287789      2.217905
  H      -6.872320     -7.352251      2.371098
  H      -5.636565     -7.619175      3.637881
  H      -5.223254     -6.616352      0.770652
  H      -4.781990     -8.235741      1.365659
  H      -2.656203     -4.528376     -0.445685
  H      -4.322198     -4.986296     -0.040556
  H      -1.736365     -6.100096      1.170959
  H      -2.832676     -6.991651      0.079044
  C      -3.181590     -2.660208      1.234803
  C      -3.504018     -2.132926     -0.055931
  C      -3.464820     -0.781990     -0.325025
  C      -3.068520      0.109508      0.683332
  F      -3.073336      1.440145      0.409258
  C      -2.695824     -0.326742      1.928751
  C      -2.725711     -1.707577      2.232144
  C      -2.216630     -2.208625      3.474313
  O      -2.503552     -3.369736      3.918956
  C      -1.206082     -1.483970      4.285750
  F      -1.197241     -1.959040      5.557392
  S      -0.114922     -0.362503      3.845016
  C      -7.163278     -5.118003      3.588629
  C      -8.193328     -6.008780      4.005951
  C      -9.375752     -5.554354      4.554399
  C      -9.584795     -4.175353      4.677515
  F     -10.732386     -3.742056      5.255203
  C      -8.654889     -3.261739      4.248427
  C      -7.439613     -3.703422      3.679190
  C      -6.501211     -2.776236      3.111255
  O      -5.257887     -3.069081      2.976639
  C      -6.895979     -1.474708      2.553912
  F      -5.798488     -0.703421      2.324135
  S      -8.364933     -0.902924      2.130688
  C      -2.122794     -5.322478      5.781310
  C      -0.752227     -5.455318      6.024663
  C      -0.170067     -4.942351      7.178976
  C      -0.994344     -4.286272      8.085480
  F      -0.446758     -3.762580      9.212142
  C      -2.346769     -4.116921      7.864046
  C      -2.961450     -4.616321      6.695745
  C      -4.357362     -4.203975      6.450524
  O      -4.812065     -3.894999      5.265231
  C      -5.305978     -4.014011      7.522906
  F      -6.402208     -3.308061      7.100939
  S      -5.318140     -4.629069      9.046463
  H      -3.864540     -2.805955     -0.831354
  H      -3.766769     -0.392460     -1.298284
  H      -2.401288      0.397780      2.683988
  H      -8.017754     -7.081373      3.984145
  H     -10.125248     -6.252122      4.929040
  H      -8.849418     -2.199393      4.369319
  H      -0.119049     -5.975183      5.308928
  H       0.896880     -5.046455      7.373377
  H      -2.931388     -3.549120      8.583593
  N      -4.040071     -6.236916      4.697486
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.997749628365
  N      -3.278034     -3.977334      1.504285
  C      -3.297678     -4.880115      0.373337
  C      -2.782582     -6.213930      0.867076
  N      -3.563291     -6.620380      2.048923
  C      -4.876970     -7.170204      1.649480
  C      -5.904260     -7.006998      2.754949
  N      -5.961235     -5.602092      3.147291
  Mo     -4.119478     -4.723983      3.561191
  N      -2.687404     -5.928806      4.611827
  C      -1.871605     -6.897185      3.834018
  C      -2.806749     -7.599326      2.868409
  H      -1.411481     -7.634337      4.510625
  H      -1.072954     -6.347853      3.315814
  H      -3.525200     -8.193410      3.443144
  H      -2.240679     -8.285435      2.216841
  H      -6.872504     -7.352485      2.365987
  H      -5.638445     -7.621099      3.633993
  H      -5.221654     -6.611053      0.770027
  H      -4.778164     -8.231764      1.359917
  H      -2.650159     -4.528752     -0.446891
  H      -4.317103     -4.988092     -0.048983
  H      -1.734610     -6.095477      1.175718
  H      -2.826905     -6.991566      0.083372
  C      -3.182865     -2.658698      1.230864
  C      -3.500077     -2.130229     -0.060880
  C      -3.461431     -0.778914     -0.327586
  C      -3.070417      0.111546      0.684026
  F      -3.077343      1.442642      0.411975
  C      -2.700109     -0.325988      1.929636
  C      -2.728633     -1.707329      2.230634
  C      -2.216130     -2.211769      3.469857
  O      -2.501751     -3.374183      3.912778
  C      -1.201571     -1.489760      4.278718
  F      -1.180047     -1.976027      5.546162
  S      -0.116667     -0.362395      3.837981
  C      -7.163482     -5.120178      3.589208
  C      -8.193475     -6.011589      4.005402
  C      -9.374841     -5.557922      4.556821
  C      -9.582906     -4.179144      4.683808
  F     -10.729401     -3.746804      5.264695
  C      -8.653411     -3.264847      4.255284
  C      -7.439301     -3.705729      3.682846
  C      -6.502083     -2.777778      3.113883
  O      -5.259179     -3.070651      2.975259
  C      -6.898227     -1.475267      2.559231
  F      -5.801326     -0.703596      2.328758
  S      -8.367852     -0.904457      2.137688
  C      -2.125701     -5.322976      5.783345
  C      -0.755428     -5.458050      6.027270
  C      -0.172934     -4.944288      7.181048
  C      -0.996118     -4.285225      8.086232
  F      -0.447618     -3.760693      9.212227
  C      -2.348174     -4.113751      7.864514
  C      -2.963422     -4.614162      6.696687
  C      -4.358149     -4.199846      6.450128
  O      -4.811823     -3.892785      5.263901
  C      -5.307217     -4.005292      7.521440
  F      -6.400357     -3.295608      7.097977
  S      -5.322235     -4.618593      9.045622
  H      -3.856283     -2.802950     -0.838674
  H      -3.759711     -0.388141     -1.301490
  H      -2.408676      0.398037      2.686596
  H      -8.018170     -7.084188      3.980404
  H     -10.124223     -6.256097      4.930986
  H      -8.847381     -2.202730      4.379061
  H      -0.122283     -5.980191      5.313189
  H       0.893768     -5.049916      7.376121
  H      -2.932142     -3.543777      8.582849
  N      -4.044150     -6.237427      4.698799
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.997762186983
  N      -3.280873     -3.976663      1.501006
  C      -3.294500     -4.880223      0.370948
  C      -2.779362     -6.212505      0.868724
  N      -3.561964     -6.617978      2.049885
  C      -4.875010     -7.167821      1.647599
  C      -5.904457     -7.006724      2.751170
  N      -5.962293     -5.602350      3.145104
  Mo     -4.119775     -4.725011      3.560597
  N      -2.688814     -5.928877      4.613120
  C      -1.872734     -6.898840      3.837295
  C      -2.807100     -7.598755      2.869313
  H      -1.415667     -7.636518      4.515281
  H      -1.072070     -6.350752      3.320889
  H      -3.527205     -8.192861      3.441975
  H      -2.241071     -8.284382      2.217291
  H      -6.871726     -7.352345      2.359828
  H      -5.640262     -7.621406      3.630304
  H      -5.218548     -6.606576      0.768953
  H      -4.774978     -8.228496      1.355480
  H      -2.643801     -4.529125     -0.446963
  H      -4.311800     -4.989791     -0.056079
  H      -1.732229     -6.092448      1.179637
  H      -2.821239     -6.991833      0.086585
  C      -3.184661     -2.658106      1.228434
  C      -3.499342     -2.129015     -0.063589
  C      -3.461893     -0.777359     -0.328795
  C      -3.074565      0.112400      0.684896
  F      -3.083998      1.443824      0.414581
  C      -2.704935     -0.326012      1.930493
  C      -2.731298     -1.707669      2.229391
  C      -2.215238     -2.214789      3.466445
  O      -2.500852     -3.377743      3.908227
  C      -1.196045     -1.495836      4.271986
  F      -1.158351     -1.995529      5.533791
  S      -0.119428     -0.360054      3.831909
  C      -7.163835     -5.121305      3.589152
  C      -8.194239     -6.013170      4.003463
  C      -9.374705     -5.560199      4.557330
  C      -9.581468     -4.181662      4.688805
  F     -10.726777     -3.750132      5.272782
  C      -8.652028     -3.266724      4.261534
  C      -7.439089     -3.706915      3.686099
  C      -6.502614     -2.778567      3.116524
  O      -5.260043     -3.071364      2.974933
  C      -6.899868     -1.475619      2.563417
  F      -5.803251     -0.705432      2.327716
  S      -8.370521     -0.903457      2.147154
  C      -2.127633     -5.322308      5.784613
  C      -0.757665     -5.459217      6.029883
  C      -0.175262     -4.946124      7.183851
  C      -0.998337     -4.285800      8.088352
  F      -0.449930     -3.762022      9.214849
  C      -2.349775     -4.112464      7.865513
  C      -2.965029     -4.612105      6.697128
  C      -4.358546     -4.195102      6.449350
  O      -4.811307     -3.890040      5.262442
  C      -5.307713     -3.995611      7.519953
  F      -6.398251     -3.283263      7.094646
  S      -5.325650     -4.608446      9.044103
  H      -3.852680     -2.801850     -0.842640
  H      -3.758275     -0.385902     -1.302988
  H      -2.415830      0.397541      2.688757
  H      -8.019901     -7.085835      3.974853
  H     -10.124418     -6.258811      4.930009
  H      -8.844988     -2.204824      4.388496
  H      -0.124133     -5.982187      5.316789
  H       0.891135     -5.053239      7.379713
  H      -2.933428     -3.541647      8.583451
  N      -4.045953     -6.237427      4.699886
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.997771150617
  N      -3.282091     -3.976891      1.499696
  C      -3.291764     -4.880515      0.369768
  C      -2.777044     -6.211940      0.869804
  N      -3.560891     -6.616648      2.050541
  C      -4.873543     -7.166618      1.646582
  C      -5.904869     -7.006614      2.748392
  N      -5.964134     -5.602484      3.142939
  Mo     -4.120273     -4.725745      3.560160
  N      -2.689595     -5.928667      4.614422
  C      -1.873261     -6.899139      3.839525
  C      -2.806990     -7.598129      2.870291
  H      -1.417466     -7.637076      4.518022
  H      -1.071849     -6.351437      3.323786
  H      -3.528114     -8.192170      3.441735
  H      -2.240668     -8.283418      2.218177
  H      -6.871016     -7.353041      2.354871
  H      -5.641944     -7.621253      3.628002
  H      -5.216014     -6.604592      0.767957
  H      -4.772800     -8.226954      1.353546
  H      -2.638844     -4.529471     -0.446422
  H      -4.307781     -4.990543     -0.060270
  H      -1.730421     -6.091061      1.182199
  H      -2.817555     -6.992377      0.088703
  C      -3.185500     -2.658198      1.227794
  C      -3.499135     -2.128911     -0.064279
  C      -3.463059     -0.777026     -0.328654
  C      -3.078317      0.112354      0.686372
  F      -3.090137      1.444001      0.417365
  C      -2.708828     -0.326435      1.931999
  C      -2.732830     -1.708340      2.229376
  C      -2.214122     -2.217498      3.464901
  O      -2.500512     -3.380988      3.905303
  C      -1.191160     -1.501814      4.268190
  F      -1.138771     -2.014740      5.524018
  S      -0.124050     -0.355158      3.831741
  C      -7.165249     -5.122070      3.588059
  C      -8.196429     -6.014246      3.999687
  C      -9.376411     -5.561804      4.555042
  C      -9.581696     -4.183461      4.690944
  F     -10.726166     -3.752551      5.277145
  C      -8.651825     -3.268003      4.265678
  C      -7.439687     -3.707645      3.688100
  C      -6.503335     -2.779123      3.118606
  O      -5.260913     -3.071692      2.975369
  C      -6.901179     -1.475888      2.566219
  F      -5.804510     -0.707986      2.324054
  S      -8.372675     -0.900982      2.156260
  C      -2.128921     -5.321610      5.785673
  C      -0.759073     -5.459994      6.031393
  C      -0.175716     -4.947410      7.184981
  C      -0.998265     -4.285678      8.089184
  F      -0.449385     -3.762262      9.215698
  C      -2.349233     -4.110722      7.865916
  C      -2.965451     -4.610043      6.697737
  C      -4.358017     -4.190802      6.449444
  O      -4.810432     -3.888238      5.261842
  C      -5.307333     -3.987235      7.519371
  F      -6.395536     -3.272451      7.092289
  S      -5.327341     -4.597908      9.044130
  H      -3.850837     -2.802101     -0.843800
  H      -3.758832     -0.385228     -1.302897
  H      -2.421606      0.396766      2.691239
  H      -8.023405     -7.087056      3.967489
  H     -10.126909     -6.260827      4.925409
  H      -8.843575     -2.206266      4.395734
  H      -0.125975     -5.983642      5.318357
  H       0.890572     -5.055853      7.380655
  H      -2.931898     -3.538835      8.583846
  N      -4.047499     -6.237012      4.700226
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.997776622465
  N      -3.282760     -3.977195      1.499504
  C      -3.291081     -4.880596      0.369429
  C      -2.776073     -6.211759      0.870099
  N      -3.560183     -6.616102      2.050772
  C      -4.872583     -7.166169      1.646224
  C      -5.904740     -7.006500      2.747178
  N      -5.965140     -5.602565      3.142157
  Mo     -4.120581     -4.725950      3.560040
  N      -2.689420     -5.927749      4.615002
  C      -1.873335     -6.898447      3.840239
  C      -2.806881     -7.597413      2.871093
  H      -1.417576     -7.636593      4.518539
  H      -1.071937     -6.350937      3.324272
  H      -3.528451     -8.191014      3.442412
  H      -2.240235     -8.282932      2.219481
  H      -6.870114     -7.353645      2.352295
  H      -5.642469     -7.621069      3.627052
  H      -5.214440     -6.604408      0.767185
  H      -4.771756     -8.226609      1.353528
  H      -2.637716     -4.529339     -0.446289
  H      -4.306860     -4.990881     -0.061192
  H      -1.729584     -6.090384      1.182772
  H      -2.816178     -6.992707      0.089513
  C      -3.186485     -2.658327      1.227969
  C      -3.500117     -2.128903     -0.063974
  C      -3.464344     -0.776952     -0.328107
  C      -3.079672      0.112136      0.687148
  F      -3.091828      1.443850      0.418712
  C      -2.709954     -0.326864      1.932736
  C      -2.733603     -1.708787      2.229608
  C      -2.213186     -2.219227      3.464179
  O      -2.500239     -3.383120      3.903194
  C      -1.187950     -1.505688      4.265935
  F      -1.124208     -2.028566      5.517008
  S      -0.129949     -0.348576      3.833597
  C      -7.166272     -5.122644      3.587119
  C      -8.198161     -6.015097      3.996420
  C      -9.378083     -5.563069      4.552150
  C      -9.582572     -4.184858      4.690996
  F     -10.726727     -3.754530      5.278155
  C      -8.652263     -3.269015      4.267563
  C      -7.440351     -3.708165      3.689131
  C      -6.504012     -2.779637      3.119839
  O      -5.261654     -3.071779      2.976137
  C      -6.902473     -1.476513      2.567341
  F      -5.805895     -0.710137      2.320274
  S      -8.374685     -0.899193      2.162923
  C      -2.129118     -5.320893      5.786274
  C      -0.759472     -5.460618      6.032752
  C      -0.175604     -4.948990      7.186428
  C      -0.997927     -4.286424      8.090430
  F      -0.449074     -3.763754      9.217249
  C      -2.348487     -4.110042      7.866395
  C      -2.965138     -4.608548      6.698082
  C      -4.357018     -4.187555      6.449435
  O      -4.809067     -3.886636      5.261445
  C      -5.306173     -3.980788      7.519031
  F      -6.392924     -3.264622      7.090578
  S      -5.327741     -4.589226      9.044548
  H      -3.851782     -2.802199     -0.843412
  H      -3.760383     -0.384917     -1.302164
  H      -2.422510      0.395975      2.692196
  H      -8.026078     -7.087986      3.962010
  H     -10.129210     -6.262461      4.920533
  H      -8.843318     -2.207420      4.399631
  H      -0.126852     -5.984653      5.319575
  H       0.890521     -5.058702      7.382147
  H      -2.930515     -3.537604      8.584421
  N      -4.047442     -6.236705      4.700690
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.997779846579
  N      -3.282243     -3.977497      1.499795
  C      -3.291075     -4.880672      0.369544
  C      -2.775760     -6.211955      0.869995
  N      -3.559802     -6.616151      2.050764
  C      -4.872119     -7.166464      1.646208
  C      -5.904386     -7.006591      2.746998
  N      -5.965408     -5.602666      3.141951
  Mo     -4.120429     -4.725959      3.560096
  N      -2.689298     -5.927366      4.615738
  C      -1.873264     -6.897371      3.840266
  C      -2.806597     -7.596936      2.871532
  H      -1.416584     -7.635750      4.517763
  H      -1.072374     -6.349380      3.323979
  H      -3.528029     -8.190338      3.443210
  H      -2.239531     -8.282668      2.220469
  H      -6.869472     -7.354074      2.351655
  H      -5.642321     -7.621155      3.626935
  H      -5.213788     -6.605646      0.766544
  H      -4.771316     -8.227244      1.354599
  H      -2.638222     -4.529214     -0.446455
  H      -4.307179     -4.991052     -0.060272
  H      -1.729195     -6.090474      1.182354
  H      -2.816059     -6.993021      0.089559
  C      -3.186679     -2.658566      1.228392
  C      -3.501330     -2.129087     -0.063305
  C      -3.466602     -0.777091     -0.327168
  C      -3.082114      0.111998      0.688139
  F      -3.095438      1.443778      0.420206
  C      -2.711631     -0.326942      1.933557
  C      -2.733818     -1.708970      2.230109
  C      -2.212058     -2.220094      3.463937
  O      -2.499421     -3.384513      3.901635
  C      -1.185759     -1.508073      4.265222
  F      -1.116129     -2.036917      5.513492
  S      -0.134077     -0.343227      3.837311
  C      -7.166795     -5.122820      3.586021
  C      -8.199210     -6.015335      3.993976
  C      -9.379285     -5.563380      4.549391
  C      -9.583389     -4.185195      4.689454
  F     -10.727590     -3.755107      5.276607
  C      -8.652639     -3.269284      4.267190
  C      -7.440626     -3.708236      3.688783
  C      -6.504109     -2.779772      3.119766
  O      -5.261754     -3.071616      2.976362
  C      -6.902692     -1.476728      2.566891
  F      -5.805938     -0.711224      2.317635
  S      -8.375040     -0.897711      2.165308
  C      -2.128940     -5.321139      5.787061
  C      -0.759536     -5.462351      6.034045
  C      -0.175155     -4.951296      7.187724
  C      -0.996897     -4.287451      8.091354
  F      -0.447827     -3.765117      9.218134
  C      -2.347195     -4.109535      7.866788
  C      -2.964279     -4.607654      6.698607
  C      -4.355608     -4.185339      6.449626
  O      -4.807343     -3.885673      5.261307
  C      -5.304639     -3.976211      7.518914
  F      -6.390376     -3.259057      7.089429
  S      -5.327395     -4.582357      9.045295
  H      -3.853369     -2.802455     -0.842506
  H      -3.763821     -0.384922     -1.300818
  H      -2.424333      0.395836      2.693072
  H      -8.027603     -7.088272      3.958842
  H     -10.130832     -6.262913      4.916654
  H      -8.843395     -2.207745      4.400137
  H      -0.127727     -5.987263      5.320781
  H       0.890812     -5.062324      7.383520
  H      -2.928562     -3.536180      8.584626
  N      -4.047502     -6.236219      4.700905
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670617-XbhJ/orca E -7541.997781504770
  N      -3.282345     -3.977323      1.499925
  C      -3.292247     -4.880404      0.369640
  C      -2.776196     -6.211823      0.869585
  N      -3.559800     -6.616245      2.050544
  C      -4.872062     -7.166920      1.646349
  C      -5.903900     -7.006785      2.747515
  N      -5.964995     -5.602868      3.142497
  Mo     -4.120298     -4.725767      3.560280
  N      -2.689274     -5.927028      4.616127
  C      -1.873215     -6.896296      3.839860
  C      -2.806372     -7.596452      2.871537
  H      -1.415556     -7.634855      4.516560
  H      -1.072843     -6.347696      3.323415
  H      -3.527457     -8.189815      3.443692
  H      -2.238997     -8.282394      2.220947
  H      -6.869113     -7.354248      2.352471
  H      -5.641600     -7.621449      3.627278
  H      -5.213981     -6.607020      0.766253
  H      -4.771253     -8.227996      1.355731
  H      -2.640393     -4.528682     -0.447013
  H      -4.308829     -4.991182     -0.058884
  H      -1.729491     -6.090165      1.181353
  H      -2.816749     -6.992743      0.089034
  C      -3.187094     -2.658406      1.228634
  C      -3.502349     -2.128695     -0.062881
  C      -3.467460     -0.776716     -0.326607
  C      -3.082055      0.112215      0.688473
  F      -3.094997      1.444005      0.420642
  C      -2.711120     -0.326861      1.933699
  C      -2.733603     -1.708860      2.230357
  C      -2.211172     -2.220448      3.463665
  O      -2.498614     -3.385237      3.900413
  C      -1.184557     -1.509078      4.264736
  F      -1.111555     -2.041348      5.511493
  S      -0.136570     -0.339913      3.839333
  C      -7.166699     -5.123136      3.585753
  C      -8.199209     -6.015784      3.993362
  C      -9.379565     -5.563954      4.548212
  C      -9.584017     -4.185778      4.688066
  F     -10.728561     -3.755926      5.274618
  C      -8.653193     -3.269808      4.266167
  C      -7.440810     -3.708542      3.688384
  C      -6.504412     -2.779962      3.119439
  O      -5.262032     -3.071458      2.976385
  C      -6.903418     -1.477087      2.566351
  F      -5.806770     -0.711397      2.316893
  S      -8.375867     -0.898037      2.165420
  C      -2.128661     -5.321415      5.787576
  C      -0.759487     -5.463692      6.035104
  C      -0.175177     -4.953053      7.189030
  C      -0.996579     -4.288428      8.092301
  F      -0.447540     -3.766373      9.219133
  C      -2.346734     -4.109459      7.867243
  C      -2.963754     -4.607249      6.698964
  C      -4.354736     -4.184151      6.449597
  O      -4.806068     -3.884981      5.261127
  C      -5.303669     -3.973485      7.518688
  F      -6.388712     -3.255575      7.088632
  S      -5.327470     -4.578340      9.045612
  H      -3.855130     -2.801818     -0.841950
  H      -3.765350     -0.384310     -1.299958
  H      -2.422936      0.395796      2.692998
  H      -8.027442     -7.088689      3.958574
  H     -10.131093     -6.263616      4.915252
  H      -8.844273     -2.208301      4.398941
  H      -0.128093     -5.989249      5.321985
  H       0.890630     -5.064974      7.385187
  H      -2.927886     -3.535550      8.584788
  N      -4.047265     -6.236108      4.701104
