89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7534.654934206196
  N      -3.223872     -4.175988      2.666464
  C      -2.860986     -5.042929      1.559165
  C      -2.287535     -6.312079      2.176524
  N      -3.195349     -6.716869      3.277056
  C      -4.328271     -7.466777      2.688066
  C      -5.562097     -7.174438      3.526826
  N      -5.503653     -5.772451      3.861430
  Mo     -3.845537     -4.909292      4.354532
  N      -2.131010     -5.391764      5.053970
  C      -1.540286     -6.715874      5.051029
  C      -2.462304     -7.600051      4.210111
  H      -1.464403     -7.114168      6.070807
  H      -0.522479     -6.685475      4.641132
  H      -3.191099     -8.100209      4.855363
  H      -1.896879     -8.356357      3.655105
  H      -6.462974     -7.423680      2.960131
  H      -5.577514     -7.776407      4.451098
  H      -4.507655     -7.108096      1.671301
  H      -4.112350     -8.537899      2.647246
  H      -2.106820     -4.582588      0.917307
  H      -3.749263     -5.261808      0.948170
  H      -1.297762     -6.089599      2.583759
  H      -2.190408     -7.117668      1.442184
  C      -3.011501     -2.759887      2.426226
  C      -4.050676     -2.188932      1.412157
  C      -3.851318     -0.729078      1.174737
  S      -3.542790     -0.124701     -0.327812
  C      -3.915871      0.203453      2.286605
  O      -4.042813     -0.111310      3.458146
  C      -1.589634     -2.416507      2.013379
  C      -1.143219     -2.420004      0.694671
  C       0.162161     -2.066756      0.390223
  C       1.046950     -1.692551      1.386508
  C       0.587355     -1.681555      2.689787
  F       1.421878     -1.301431      3.687308
  C      -0.705747     -2.040883      3.018302
  C      -6.777278     -5.142187      4.226050
  C      -7.014034     -3.882733      3.355520
  C      -6.688624     -2.606330      4.082171
  S      -7.760463     -1.309384      3.993249
  C      -5.510549     -2.491344      4.796899
  O      -4.644210     -3.440221      4.793692
  C      -7.976107     -6.069063      4.167901
  C      -8.444236     -6.643894      5.343154
  C      -9.549572     -7.478934      5.333971
  C     -10.208632     -7.757389      4.149379
  C      -9.730101     -7.181893      2.986695
  F     -10.354164     -7.442775      1.814170
  C      -8.628575     -6.347420      2.969708
  C      -1.620260     -4.500865      6.061928
  C      -2.298583     -4.840981      7.438076
  C      -3.764358     -4.892789      7.224851
  S      -4.462894     -6.286352      6.543055
  C      -4.632638     -3.818938      7.574195
  O      -5.809148     -3.735289      7.223540
  C      -0.102004     -4.494978      6.117335
  C       0.593259     -4.416376      4.912565
  C       1.975396     -4.396183      4.886846
  C       2.698482     -4.444046      6.066934
  C       1.995834     -4.514878      7.253274
  F       2.676210     -4.558091      8.423155
  C       0.612587     -4.547576      7.304445
  H      -3.186647     -2.245920      3.378206
  H      -5.040560     -2.323849      1.856916
  H      -4.003672     -2.722935      0.464398
  H      -3.823869      1.261268      1.993998
  H      -1.808982     -2.662766     -0.117405
  H       0.489229     -2.071310     -0.637385
  H       2.061684     -1.401459      1.167900
  H      -1.022157     -2.003275      4.049075
  H      -6.704724     -4.815121      5.277734
  H      -6.404728     -3.961716      2.445165
  H      -8.060114     -3.831342      3.053527
  H      -5.282287     -1.574158      5.333363
  H      -7.946140     -6.429871      6.276639
  H      -9.904058     -7.911258      6.256280
  H     -11.074541     -8.398824      4.117275
  H      -8.305612     -5.929437      2.029205
  H      -1.949626     -3.473932      5.801382
  H      -1.921516     -5.805025      7.787084
  H      -2.045763     -4.059427      8.154129
  H      -4.179505     -3.023955      8.197166
  H       0.038290     -4.355697      3.987584
  H       2.497013     -4.335594      3.945005
  H       3.776092     -4.422312      6.077446
  H       0.139770     -4.606808      8.270209
  N      -2.471966     -3.290190      4.523970
  N      -1.664589     -2.338492      4.623565
  H      -1.023312     -2.470505      5.413510
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7534.757665331554
  N      -3.231838     -4.129106      2.665212
  C      -2.861158     -5.006591      1.567538
  C      -2.276476     -6.268862      2.185887
  N      -3.183603     -6.683627      3.285128
  C      -4.312488     -7.439107      2.690012
  C      -5.553297     -7.158286      3.523855
  N      -5.513483     -5.753002      3.864007
  Mo     -3.853856     -4.876201      4.372194
  N      -2.124708     -5.385669      5.105004
  C      -1.541089     -6.711603      5.085001
  C      -2.452058     -7.572718      4.219843
  H      -1.483192     -7.131677      6.098962
  H      -0.515515     -6.677107      4.691332
  H      -3.188323     -8.077397      4.853692
  H      -1.883050     -8.324466      3.659055
  H      -6.449185     -7.414258      2.950470
  H      -5.568018     -7.765235      4.446668
  H      -4.490529     -7.078008      1.672832
  H      -4.087043     -8.509795      2.646826
  H      -2.110728     -4.541909      0.922326
  H      -3.748208     -5.240180      0.956708
  H      -1.287137     -6.040790      2.593643
  H      -2.174817     -7.074837      1.449926
  C      -3.024488     -2.713583      2.374658
  C      -4.066414     -2.178210      1.339896
  C      -3.872188     -0.725620      1.046108
  S      -3.569410     -0.169822     -0.479787
  C      -3.936134      0.247007      2.129075
  O      -4.057561     -0.032100      3.315265
  C      -1.602680     -2.383338      1.949398
  C      -1.165435     -2.429100      0.625358
  C       0.139418     -2.084637      0.295818
  C       1.035494     -1.678078      1.273337
  C       0.586112     -1.626589      2.581406
  F       1.434893     -1.223968      3.560563
  C      -0.706966     -1.975556      2.933817
  C      -6.801408     -5.131032      4.224663
  C      -7.050537     -3.868326      3.357344
  C      -6.746885     -2.583686      4.083856
  S      -7.831464     -1.298563      3.989357
  C      -5.569229     -2.452608      4.806424
  O      -4.686279     -3.395113      4.810701
  C      -7.990506     -6.071223      4.157193
  C      -8.457953     -6.656829      5.330892
  C      -9.556799     -7.506204      5.313226
  C     -10.209226     -7.788083      4.121586
  C      -9.730789     -7.201282      2.961469
  F     -10.348361     -7.465236      1.783951
  C      -8.636758     -6.353029      2.952787
  C      -1.586488     -4.552643      6.170938
  C      -2.275568     -4.946498      7.525946
  C      -3.746867     -4.945164      7.310314
  S      -4.446491     -6.294950      6.554836
  C      -4.590012     -3.864608      7.721887
  O      -5.770237     -3.722607      7.387258
  C      -0.069915     -4.564743      6.216800
  C       0.613533     -4.406302      5.008383
  C       1.996282     -4.377824      4.966945
  C       2.736485     -4.505134      6.135463
  C       2.046440     -4.659042      7.325645
  F       2.743463     -4.778949      8.481972
  C       0.661132     -4.695883      7.393057
  H      -3.205185     -2.166200      3.301546
  H      -5.055844     -2.301901      1.793162
  H      -4.020275     -2.745464      0.409201
  H      -3.847577      1.297573      1.799804
  H      -1.841825     -2.697916     -0.173740
  H       0.457511     -2.122496     -0.737238
  H       2.052045     -1.395098      1.036326
  H      -1.008893     -1.900214      3.981086
  H      -6.736902     -4.807697      5.278523
  H      -6.435305     -3.938726      2.448571
  H      -8.096732     -3.828571      3.050235
  H      -5.352114     -1.531407      5.343124
  H      -7.964028     -6.439692      6.269426
  H      -9.911710     -7.947452      6.234868
  H     -11.070324     -8.440791      4.082616
  H      -8.313422     -5.926209      2.012738
  H      -1.896057     -3.520112      5.985866
  H      -1.921516     -5.938196      7.826588
  H      -2.005395     -4.207640      8.284241
  H      -4.109086     -3.118168      8.387618
  H       0.046300     -4.281619      4.094311
  H       2.503382     -4.244745      4.021153
  H       3.817182     -4.479607      6.134632
  H       0.198175     -4.817620      8.361300
  N      -2.482032     -3.206789      4.550108
  N      -1.681993     -2.239034      4.617540
  H      -1.021469     -2.342047      5.410181
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7534.830893142019
  N      -3.239861     -4.091697      2.660207
  C      -2.863189     -4.981509      1.572876
  C      -2.269831     -6.235352      2.192597
  N      -3.175699     -6.657343      3.291475
  C      -4.303603     -7.415644      2.690596
  C      -5.549853     -7.146370      3.518856
  N      -5.528711     -5.738583      3.866866
  Mo     -3.863703     -4.848885      4.393254
  N      -2.112864     -5.377407      5.151292
  C      -1.539241     -6.708913      5.111873
  C      -2.443789     -7.551633      4.228454
  H      -1.492976     -7.147688      6.120612
  H      -0.508584     -6.673421      4.726637
  H      -3.185792     -8.060023      4.853622
  H      -1.873119     -8.299812      3.660818
  H      -6.441241     -7.407383      2.938418
  H      -5.564019     -7.760270      4.438996
  H      -4.479628     -7.050346      1.673384
  H      -4.069908     -8.486234      2.643904
  H      -2.115373     -4.515628      0.923745
  H      -3.749655     -5.228724      0.962067
  H      -1.280249     -6.003512      2.601193
  H      -2.165507     -7.043116      1.455785
  C      -3.034939     -2.675688      2.330725
  C      -4.076939     -2.164841      1.279798
  C      -3.886117     -0.718453      0.946182
  S      -3.585532     -0.190762     -0.593315
  C      -3.952424      0.279332      2.014485
  O      -4.072979      0.016812      3.209249
  C      -1.604149     -2.361322      1.907738
  C      -1.167319     -2.435492      0.580311
  C       0.141190     -2.103931      0.237185
  C       1.046495     -1.682078      1.205225
  C       0.600420     -1.604480      2.515970
  F       1.460523     -1.193288      3.486124
  C      -0.695386     -1.939996      2.883462
  C      -6.831436     -5.124023      4.226080
  C      -7.094719     -3.855063      3.366877
  C      -6.814966     -2.561801      4.094339
  S      -7.911387     -1.289298      3.996610
  C      -5.636477     -2.412825      4.825121
  O      -4.736591     -3.346729      4.836360
  C      -8.009039     -6.078751      4.147585
  C      -8.473661     -6.679649      5.318703
  C      -9.564761     -7.545189      5.290668
  C     -10.211262     -7.827858      4.091360
  C      -9.734797     -7.225116      2.935222
  F     -10.346834     -7.489614      1.752458
  C      -8.649905     -6.361310      2.936451
  C      -1.556667     -4.579466      6.250275
  C      -2.257432     -5.003435      7.591190
  C      -3.734009     -4.969622      7.373105
  S      -4.432864     -6.294440      6.571746
  C      -4.556958     -3.879211      7.821870
  O      -5.739283     -3.691948      7.501643
  C      -0.039871     -4.607025      6.281519
  C       0.630413     -4.405815      5.066846
  C       2.015440     -4.378200      5.006340
  C       2.773263     -4.553270      6.162875
  C       2.096185     -4.751259      7.357842
  F       2.810481     -4.917267      8.499794
  C       0.708322     -4.785518      7.444482
  H      -3.223350     -2.105292      3.236125
  H      -5.067396     -2.280746      1.738789
  H      -4.031360     -2.755195      0.360827
  H      -3.866260      1.327151      1.664806
  H      -1.851904     -2.715337     -0.212879
  H       0.455364     -2.163782     -0.799827
  H       2.067654     -1.409442      0.958251
  H      -0.987364     -1.838707      3.951295
  H      -6.773850     -4.807893      5.283012
  H      -6.473992     -3.913840      2.458992
  H      -8.141298     -3.826967      3.055296
  H      -5.429185     -1.487928      5.362641
  H      -7.982925     -6.461216      6.262628
  H      -9.918660     -7.999011      6.210801
  H     -11.066652     -8.493236      4.044003
  H      -8.327679     -5.921860      1.997683
  H      -1.849405     -3.541212      6.106646
  H      -1.921388     -6.011811      7.864632
  H      -1.974840     -4.290437      8.374460
  H      -4.051538     -3.166113      8.511065
  H       0.049294     -4.244276      4.163556
  H       2.508731     -4.206829      4.054046
  H       3.857460     -4.530340      6.149145
  H       0.255132     -4.941403      8.416655
  N      -2.486716     -3.144472      4.600305
  N      -1.701290     -2.184709      4.654403
  H      -1.026897     -2.275145      5.452326
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7534.882491754439
  N      -3.243373     -4.055586      2.654295
  C      -2.863513     -4.958057      1.577414
  C      -2.263913     -6.203612      2.197915
  N      -3.168425     -6.630953      3.296026
  C      -4.298001     -7.389029      2.691744
  C      -5.547051     -7.128869      3.515192
  N      -5.541420     -5.719991      3.868521
  Mo     -3.870098     -4.819532      4.412231
  N      -2.100282     -5.368571      5.195717
  C      -1.539977     -6.707130      5.132774
  C      -2.438966     -7.531707      4.232509
  H      -1.506562     -7.165610      6.134904
  H      -0.504511     -6.671983      4.756240
  H      -3.187414     -8.042835      4.848625
  H      -1.869201     -8.277104      3.657571
  H      -6.434869     -7.393486      2.928853
  H      -5.561332     -7.749092      4.432601
  H      -4.471814     -7.019416      1.674882
  H      -4.058087     -8.459454      2.641663
  H      -2.117888     -4.493477      0.923478
  H      -3.749751     -5.216504      0.967214
  H      -1.273879     -5.970435      2.607554
  H      -2.158936     -7.013530      1.461014
  C      -3.040986     -2.641655      2.290664
  C      -4.087516     -2.159521      1.229873
  C      -3.906660     -0.720472      0.856081
  S      -3.615954     -0.220693     -0.695799
  C      -3.975923      0.302321      1.908602
  O      -4.092124      0.057439      3.109114
  C      -1.604623     -2.340490      1.863743
  C      -1.171978     -2.440646      0.532984
  C       0.137749     -2.120961      0.174525
  C       1.052802     -1.685281      1.131044
  C       0.610926     -1.583812      2.443619
  F       1.482745     -1.164969      3.403903
  C      -0.685046     -1.906544      2.827092
  C      -6.855641     -5.112117      4.225609
  C      -7.132224     -3.839395      3.374021
  C      -6.875824     -2.539151      4.100924
  S      -7.980171     -1.277699      4.000102
  C      -5.697061     -2.373695      4.839138
  O      -4.784091     -3.295146      4.858696
  C      -8.020635     -6.081201      4.138118
  C      -8.480724     -6.696067      5.306441
  C      -9.562149     -7.577297      5.269635
  C     -10.202730     -7.861930      4.064770
  C      -9.730071     -7.244597      2.912710
  F     -10.337048     -7.510906      1.726125
  C      -8.656104     -6.365477      2.922045
  C      -1.531602     -4.611333      6.325473
  C      -2.239688     -5.063706      7.652629
  C      -3.717206     -4.996864      7.432506
  S      -4.420127     -6.291225      6.585508
  C      -4.516239     -3.898911      7.917355
  O      -5.696923     -3.668255      7.614229
  C      -0.015078     -4.651393      6.343397
  C       0.647467     -4.403555      5.129458
  C       2.034152     -4.372801      5.058918
  C       2.802105     -4.596143      6.204145
  C       2.132197     -4.842238      7.395875
  F       2.856671     -5.055004      8.525023
  C       0.742994     -4.877379      7.493358
  H      -3.234973     -2.049468      3.177856
  H      -5.076455     -2.270592      1.698176
  H      -4.044379     -2.772659      0.323796
  H      -3.897178      1.346138      1.538050
  H      -1.865829     -2.730767     -0.252220
  H       0.445702     -2.201048     -0.865732
  H       2.076762     -1.422362      0.873442
  H      -0.971667     -1.782735      3.910757
  H      -6.803583     -4.802724      5.285039
  H      -6.506617     -3.887013      2.467119
  H      -8.178751     -3.822567      3.057771
  H      -5.497785     -1.445229      5.376374
  H      -7.992921     -6.475376      6.254241
  H      -9.913605     -8.042565      6.187997
  H     -11.051038     -8.539760      4.010301
  H      -8.336331     -5.914352      1.984973
  H      -1.811301     -3.567769      6.223884
  H      -1.921658     -6.086425      7.899492
  H      -1.944138     -4.377107      8.458322
  H      -3.986068     -3.221746      8.627940
  H       0.057961     -4.205222      4.236243
  H       2.518879     -4.159302      4.107234
  H       3.888690     -4.573041      6.184085
  H       0.293994     -5.070175      8.464018
  N      -2.490804     -3.080794      4.644709
  N      -1.723960     -2.131871      4.685227
  H      -1.034026     -2.206165      5.488031
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7534.917814004438
  N      -3.243711     -4.023223      2.649423
  C      -2.863171     -4.937019      1.581443
  C      -2.259480     -6.175547      2.201041
  N      -3.162868     -6.607735      3.297237
  C      -4.296560     -7.361866      2.690670
  C      -5.545741     -7.109119      3.511146
  N      -5.552538     -5.700515      3.869310
  Mo     -3.874165     -4.793286      4.429300
  N      -2.088322     -5.362025      5.233266
  C      -1.541601     -6.707330      5.144255
  C      -2.437008     -7.516183      4.230291
  H      -1.518970     -7.184804      6.139014
  H      -0.502406     -6.672580      4.774647
  H      -3.191228     -8.030055      4.837856
  H      -1.870023     -8.259028      3.647406
  H      -6.431020     -7.375561      2.920219
  H      -5.560316     -7.736270      4.424992
  H      -4.468130     -6.986717      1.674881
  H      -4.052469     -8.432101      2.635800
  H      -2.119155     -4.475385      0.922556
  H      -3.749370     -5.203281      0.971688
  H      -1.269118     -5.943372      2.612599
  H      -2.155067     -6.987235      1.464014
  C      -3.041750     -2.611781      2.257314
  C      -4.093778     -2.158208      1.190051
  C      -3.925852     -0.727067      0.778691
  S      -3.647306     -0.253827     -0.783448
  C      -3.999612      0.319103      1.815291
  O      -4.111692      0.092121      3.019614
  C      -1.600354     -2.321822      1.824998
  C      -1.175985     -2.443550      0.490805
  C       0.133085     -2.136330      0.115578
  C       1.060080     -1.691801      1.058935
  C       0.626069     -1.570369      2.373275
  F       1.511501     -1.147251      3.322283
  C      -0.668023     -1.879593      2.774492
  C      -6.875419     -5.099282      4.225866
  C      -7.165273     -3.824010      3.383001
  C      -6.930357     -2.519971      4.110645
  S      -8.039402     -1.267265      4.010148
  C      -5.750596     -2.342372      4.854578
  O      -4.827693     -3.249593      4.880563
  C      -8.028324     -6.081554      4.131484
  C      -8.481392     -6.710465      5.296682
  C      -9.552468     -7.606034      5.252803
  C     -10.189186     -7.891443      4.044512
  C      -9.723071     -7.259490      2.896573
  F     -10.327294     -7.526401      1.707722
  C      -8.660534     -6.366065      2.912325
  C      -1.514708     -4.641563      6.386542
  C      -2.226421     -5.117485      7.703438
  C      -3.702265     -5.025333      7.481752
  S      -4.410928     -6.289635      6.594199
  C      -4.478534     -3.921501      7.995771
  O      -5.655819     -3.653834      7.710041
  C       0.001928     -4.688414      6.394396
  C       0.662099     -4.400201      5.185969
  C       2.050190     -4.364501      5.114108
  C       2.821512     -4.627059      6.250976
  C       2.153236     -4.914636      7.434579
  F       2.881384     -5.166140      8.554449
  C       0.763336     -4.952822      7.534582
  H      -3.241461     -1.999687      3.128762
  H      -5.079992     -2.266368      1.668122
  H      -4.053361     -2.792386      0.296961
  H      -3.929875      1.358030      1.424277
  H      -1.880730     -2.739952     -0.285044
  H       0.431770     -2.233139     -0.927857
  H       2.085326     -1.439042      0.789372
  H      -0.948822     -1.738092      3.868097
  H      -6.826463     -4.797803      5.287680
  H      -6.536550     -3.859508      2.476329
  H      -8.211605     -3.817589      3.062721
  H      -5.557434     -1.411251      5.392256
  H      -7.994746     -6.488520      6.246776
  H      -9.899371     -8.082732      6.169126
  H     -11.029989     -8.580742      3.984311
  H      -8.345329     -5.903003      1.977443
  H      -1.787398     -3.591386      6.318634
  H      -1.921858     -6.150277      7.929389
  H      -1.920272     -4.452491      8.525931
  H      -3.925488     -3.276572      8.722152
  H       0.069332     -4.173268      4.299736
  H       2.532048     -4.115090      4.167532
  H       3.909754     -4.602284      6.230487
  H       0.313300     -5.177632      8.500035
  N      -2.491314     -3.027227      4.693654
  N      -1.738486     -2.086844      4.723542
  H      -1.031615     -2.144890      5.528656
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7534.942115937453
  N      -3.238767     -3.995413      2.644998
  C      -2.860005     -4.919345      1.584528
  C      -2.254675     -6.152530      2.203717
  N      -3.158327     -6.588218      3.296913
  C      -4.297703     -7.335554      2.689093
  C      -5.544938     -7.087081      3.507857
  N      -5.560507     -5.679246      3.867710
  Mo     -3.875037     -4.769307      4.442370
  N      -2.077940     -5.357499      5.264706
  C      -1.544717     -6.708409      5.150000
  C      -2.438137     -7.504539      4.225664
  H      -1.531426     -7.202520      6.137525
  H      -0.502488     -6.674656      4.786724
  H      -3.197986     -8.020275      4.825177
  H      -1.875013     -8.245857      3.636064
  H      -6.428518     -7.354586      2.913786
  H      -5.560625     -7.720025      4.418431
  H      -4.466321     -6.955227      1.674441
  H      -4.051676     -8.405698      2.629578
  H      -2.116739     -4.462827      0.920488
  H      -3.746106     -5.189900      0.974787
  H      -1.264603     -5.922878      2.618558
  H      -2.151063     -6.966252      1.467461
  C      -3.036031     -2.586570      2.231704
  C      -4.096183     -2.161336      1.162459
  C      -3.946139     -0.737695      0.718130
  S      -3.683219     -0.287692     -0.852248
  C      -4.027461      0.328598      1.739809
  O      -4.136104      0.118522      2.946564
  C      -1.592982     -2.303907      1.789081
  C      -1.181622     -2.442310      0.451005
  C       0.124983     -2.146976      0.057556
  C       1.065778     -1.698141      0.986501
  C       0.643472     -1.560172      2.303019
  F       1.543531     -1.135401      3.239598
  C      -0.647110     -1.855841      2.722797
  C      -6.889344     -5.084089      4.223708
  C      -7.191398     -3.808927      3.387674
  C      -6.976003     -2.503111      4.116179
  S      -8.086985     -1.256828      4.016239
  C      -5.795195     -2.317133      4.865078
  O      -4.865119     -3.210002      4.896972
  C      -8.031259     -6.078399      4.126109
  C      -8.475254     -6.719023      5.289152
  C      -9.535699     -7.627632      5.241550
  C     -10.170533     -7.915030      4.032191
  C      -9.713334     -7.270825      2.887026
  F     -10.316884     -7.539414      1.697745
  C      -8.662310     -6.364067      2.906000
  C      -1.505305     -4.672786      6.437255
  C      -2.218352     -5.169875      7.745897
  C      -3.690647     -5.055521      7.522115
  S      -4.408273     -6.286967      6.595621
  C      -4.444347     -3.946329      8.059917
  O      -5.616940     -3.645701      7.790672
  C       0.011839     -4.722050      6.438262
  C       0.672794     -4.395569      5.239193
  C       2.061830     -4.352323      5.171861
  C       2.832454     -4.648860      6.301792
  C       2.162761     -4.975896      7.473894
  F       2.890706     -5.261722      8.586400
  C       0.772654     -5.019792      7.570749
  H      -3.240344     -1.957823      3.091619
  H      -5.077975     -2.269975      1.651213
  H      -4.058774     -2.813984      0.281810
  H      -3.969716      1.362117      1.329788
  H      -1.898361     -2.742006     -0.314022
  H       0.411580     -2.256866     -0.988989
  H       2.090630     -1.455490      0.703701
  H      -0.921903     -1.701051      3.817391
  H      -6.841620     -4.789628      5.287325
  H      -6.560664     -3.833004      2.481095
  H      -8.237063     -3.812585      3.063015
  H      -5.607483     -1.383376      5.402743
  H      -7.988204     -6.495122      6.239620
  H      -9.876179     -8.113747      6.156450
  H     -11.003537     -8.614786      3.968904
  H      -8.353570     -5.890873      1.972941
  H      -1.774227     -3.617133      6.398229
  H      -1.924904     -6.210283      7.954478
  H      -1.902773     -4.523909      8.581388
  H      -3.870274     -3.331397      8.798431
  H       0.079961     -4.144999      4.358282
  H       2.544365     -4.069310      4.233984
  H       3.921541     -4.620295      6.284650
  H       0.318737     -5.274900      8.527926
  N      -2.490147     -2.981679      4.740916
  N      -1.746948     -2.045007      4.762331
  H      -1.024280     -2.085679      5.566685
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7534.959364327777
  N      -3.228512     -3.973483      2.640183
  C      -2.853799     -4.905516      1.585297
  C      -2.248827     -6.135509      2.204851
  N      -3.154421     -6.573754      3.294272
  C      -4.300135     -7.312177      2.685478
  C      -5.543932     -7.064873      3.504170
  N      -5.564579     -5.657570      3.862570
  Mo     -3.872078     -4.749239      4.449670
  N      -2.068987     -5.356297      5.287529
  C      -1.547703     -6.711140      5.149944
  C      -2.441169     -7.497550      4.218999
  H      -1.541088     -7.218510      6.131219
  H      -0.503278     -6.678971      4.791689
  H      -3.206060     -8.014161      4.811612
  H      -1.882201     -8.238502      3.624471
  H      -6.426734     -7.333242      2.908641
  H      -5.561208     -7.702065      4.412170
  H      -4.465311     -6.927284      1.671868
  H      -4.054358     -8.382480      2.621509
  H      -2.110695     -4.455337      0.915994
  H      -3.739863     -5.177112      0.975209
  H      -1.259818     -5.908930      2.624269
  H      -2.145400     -6.951300      1.469988
  C      -3.024694     -2.566841      2.213137
  C      -4.095297     -2.166926      1.145869
  C      -3.966555     -0.749336      0.675901
  S      -3.721311     -0.316672     -0.900618
  C      -4.058045      0.331508      1.685862
  O      -4.164427      0.134578      2.894094
  C      -1.583820     -2.287694      1.756089
  C      -1.188990     -2.436416      0.413537
  C       0.114190     -2.151712      0.002020
  C       1.069863     -1.704030      0.916965
  C       0.662524     -1.554372      2.236570
  F       1.577440     -1.131305      3.160565
  C      -0.624010     -1.837262      2.674236
  C      -6.897133     -5.067543      4.218964
  C      -7.210075     -3.794947      3.387010
  C      -7.011085     -2.488782      4.116534
  S      -8.121922     -1.246476      4.016815
  C      -5.829176     -2.298287      4.869702
  O      -4.894024     -3.178791      4.906231
  C      -8.030560     -6.071821      4.123002
  C      -8.463333     -6.720946      5.285804
  C      -9.514208     -7.640601      5.239064
  C     -10.150516     -7.931199      4.031194
  C      -9.704711     -7.277942      2.886542
  F     -10.310835     -7.549233      1.699038
  C      -8.664007     -6.359610      2.904421
  C      -1.502500     -4.703727      6.475402
  C      -2.216002     -5.219606      7.777573
  C      -3.684216     -5.086973      7.551572
  S      -4.412127     -6.283779      6.587916
  C      -4.418071     -3.972957      8.106798
  O      -5.585848     -3.645577      7.850746
  C       0.015644     -4.750470      6.474883
  C       0.680565     -4.389678      5.287849
  C       2.070215     -4.336406      5.230584
  C       2.836567     -4.659475      6.356318
  C       2.162521     -5.022108      7.514926
  F       2.886724     -5.335573      8.622924
  C       0.772380     -5.074562      7.603026
  H      -3.231808     -1.926359      3.065375
  H      -5.071428     -2.279378      1.645684
  H      -4.061163     -2.834254      0.275797
  H      -4.013562      1.360216      1.260678
  H      -1.918017     -2.735675     -0.340555
  H       0.387070     -2.269746     -1.047734
  H       2.093201     -1.470917      0.620629
  H      -0.892143     -1.674491      3.761945
  H      -6.848346     -4.778272      5.283921
  H      -6.578554     -3.809145      2.480236
  H      -8.254771     -3.808133      3.057973
  H      -5.646760     -1.361877      5.406911
  H      -7.973344     -6.494491      6.234594
  H      -9.846317     -8.133477      6.153905
  H     -10.976459     -8.639834      3.968421
  H      -8.363821     -5.878804      1.972013
  H      -1.770576     -3.644660      6.458533
  H      -1.930606     -6.265371      7.972607
  H      -1.892899     -4.589153      8.622483
  H      -3.826823     -3.382957      8.853796
  H       0.090503     -4.122165      4.409520
  H       2.556808     -4.024108      4.303831
  H       3.925924     -4.624825      6.346177
  H       0.312183     -5.356866      8.549918
  N      -2.486880     -2.947461      4.786023
  N      -1.750210     -2.010969      4.801993
  H      -1.014865     -2.035704      5.602372
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7534.971998500886
  N      -3.213642     -3.957648      2.634180
  C      -2.844705     -4.895705      1.583054
  C      -2.241460     -6.124182      2.204011
  N      -3.150507     -6.563992      3.289359
  C      -4.302138     -7.292686      2.679352
  C      -5.541808     -7.043836      3.499246
  N      -5.564230     -5.636321      3.853087
  Mo     -3.865226     -4.732822      4.450281
  N      -2.061600     -5.357640      5.301712
  C      -1.549812     -6.714857      5.145694
  C      -2.444910     -7.494182      4.211389
  H      -1.547059     -7.231852      6.122203
  H      -0.503897     -6.684752      4.791063
  H      -3.214180     -8.010554      4.798537
  H      -1.889693     -8.235938      3.614073
  H      -6.424712     -7.313399      2.903892
  H      -5.560881     -7.683160      4.405870
  H      -4.463611     -6.904220      1.666513
  H      -4.058465     -8.363452      2.611518
  H      -2.101546     -4.452304      0.908448
  H      -3.730947     -5.166144      0.972586
  H      -1.254255     -5.900086      2.628829
  H      -2.137019     -6.942032      1.471072
  C      -3.009604     -2.552643      2.199726
  C      -4.093557     -2.172656      1.139162
  C      -3.987436     -0.758856      0.652809
  S      -3.762420     -0.335524     -0.928014
  C      -4.088486      0.329239      1.656551
  O      -4.192176      0.138970      2.865514
  C      -1.574830     -2.274301      1.723945
  C      -1.198576     -2.427590      0.376546
  C       0.100933     -2.151954     -0.051740
  C       1.071489     -1.709969      0.850557
  C       0.681039     -1.553056      2.174056
  F       1.610107     -1.134457      3.086045
  C      -0.601647     -1.824440      2.627781
  C      -6.898819     -5.050420      4.210815
  C      -7.220979     -3.782602      3.379433
  C      -7.034935     -2.476582      4.109668
  S      -8.144193     -1.236114      4.008672
  C      -5.852342     -2.284585      4.866893
  O      -4.913739     -3.155764      4.906753
  C      -8.026403     -6.062511      4.121715
  C      -8.446192     -6.716050      5.286818
  C      -9.489122     -7.644683      5.246067
  C     -10.130333     -7.940389      4.042163
  C      -9.697883     -7.282170      2.895249
  F     -10.309786     -7.557932      1.711770
  C      -8.665806     -6.354247      2.907156
  C      -1.504931     -4.733124      6.502705
  C      -2.219339     -5.266213      7.798970
  C      -3.683596     -5.117788      7.571111
  S      -4.421832     -6.278581      6.571674
  C      -4.401040     -3.999507      8.138810
  O      -5.564592     -3.651577      7.892194
  C       0.014552     -4.774003      6.506381
  C       0.685715     -4.382243      5.333149
  C       2.075618     -4.317199      5.289802
  C       2.835284     -4.660871      6.413736
  C       2.154890     -5.055906      7.557714
  F       2.872893     -5.391494      8.663522
  C       0.764815     -5.119017      7.632957
  H      -3.216235     -1.905338      3.048385
  H      -5.062662     -2.291347      1.651259
  H      -4.064400     -2.850055      0.276696
  H      -4.057047      1.354999      1.222403
  H      -1.939418     -2.723442     -0.367326
  H       0.359814     -2.273622     -1.104727
  H       2.092751     -1.485549      0.541225
  H      -0.862786     -1.657610      3.703330
  H      -6.847009     -4.763504      5.276323
  H      -6.589334     -3.789354      2.472418
  H      -8.264446     -3.804644      3.046012
  H      -5.675389     -1.345555      5.403227
  H      -7.950791     -6.485868      6.232006
  H      -9.811306     -8.140989      6.162720
  H     -10.950412     -8.656275      3.983922
  H      -8.375949     -5.869159      1.973613
  H      -1.774048     -3.672500      6.502322
  H      -1.939748     -6.315869      7.982826
  H      -1.890469     -4.648576      8.650992
  H      -3.796956     -3.428972      8.891624
  H       0.100443     -4.102885      4.455209
  H       2.568503     -3.979075      4.375564
  H       3.924485     -4.618346      6.413263
  H       0.297114     -5.425973      8.568438
  N      -2.482839     -2.924336      4.826421
  N      -1.752281     -1.985983      4.840010
  H      -1.008704     -1.997023      5.634757
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7534.981522890291
  N      -3.194147     -3.947954      2.624846
  C      -2.832437     -4.890801      1.576264
  C      -2.231995     -6.118604      2.200303
  N      -3.146097     -6.558410      3.281517
  C      -4.302793     -7.277457      2.670133
  C      -5.537846     -7.024339      3.492329
  N      -5.558909     -5.615409      3.837721
  Mo     -3.854152     -4.718693      4.442137
  N      -2.056235     -5.359876      5.307085
  C      -1.551134     -6.718482      5.137756
  C      -2.449011     -7.493358      4.203041
  H      -1.549387     -7.241503      6.111192
  H      -0.504358     -6.690838      4.785234
  H      -3.222275     -8.007893      4.786368
  H      -1.897002     -8.237383      3.605409
  H      -6.421919     -7.296045      2.899270
  H      -5.558374     -7.662747      4.399506
  H      -4.460612     -6.886801      1.657649
  H      -4.063006     -8.349053      2.599560
  H      -2.089321     -4.454613      0.896080
  H      -3.719306     -5.159019      0.965896
  H      -1.247442     -5.895392      2.631301
  H      -2.124698     -6.938801      1.470176
  C      -2.992151     -2.543678      2.188219
  C      -4.092361     -2.177052      1.139519
  C      -4.009193     -0.763904      0.647744
  S      -3.806502     -0.340074     -0.935350
  C      -4.118590      0.323103      1.652317
  O      -4.219702      0.131087      2.861106
  C      -1.566833     -2.263440      1.690563
  C      -1.209399     -2.415292      0.338269
  C       0.086862     -2.146976     -0.104021
  C       1.071234     -1.715216      0.788248
  C       0.697778     -1.555845      2.116128
  F       1.639436     -1.144367      3.017782
  C      -0.581862     -1.817226      2.582877
  C      -6.894187     -5.032748      4.198060
  C      -7.224487     -3.772215      3.363200
  C      -7.047738     -2.466138      4.093143
  S      -8.154155     -1.225364      3.988246
  C      -5.864981     -2.275059      4.854038
  O      -4.924191     -3.140309      4.895516
  C      -8.018082     -6.050873      4.122488
  C      -8.422110     -6.704156      5.293214
  C      -9.458483     -7.640216      5.264888
  C     -10.108731     -7.944002      4.068035
  C      -9.692514     -7.285444      2.915412
  F     -10.314104     -7.568516      1.738849
  C      -8.667714     -6.349497      2.915117
  C      -1.512536     -4.759528      6.520880
  C      -2.229246     -5.309374      7.810694
  C      -3.690041     -5.146423      7.583008
  S      -4.438460     -6.268450      6.547258
  C      -4.393541     -4.024583      8.161026
  O      -5.554009     -3.661607      7.922112
  C       0.008305     -4.793205      6.534472
  C       0.687749     -4.372918      5.376560
  C       2.077580     -4.296062      5.349886
  C       2.828450     -4.657111      6.473879
  C       2.139927     -5.082129      7.602103
  F       2.849578     -5.437001      8.707303
  C       0.749990     -5.156368      7.661359
  H      -3.194655     -1.894253      3.037313
  H      -5.053072     -2.304424      1.665151
  H      -4.070208     -2.859130      0.280687
  H      -4.099114      1.348824      1.217216
  H      -1.960922     -2.704787     -0.397116
  H       0.332845     -2.267546     -1.160157
  H       2.090439     -1.498452      0.467625
  H      -0.837607     -1.649140      3.646987
  H      -6.836915     -4.744116      5.262824
  H      -6.593171     -3.774617      2.455925
  H      -8.266624     -3.802690      3.025774
  H      -5.692969     -1.333592      5.388989
  H      -7.918271     -6.468266      6.232466
  H      -9.768477     -8.136186      6.185842
  H     -10.924009     -8.665957      4.019373
  H      -8.390786     -5.863963      1.977975
  H      -1.783743     -3.698268      6.532857
  H      -1.954222     -6.362176      7.983687
  H      -1.895532     -4.703358      8.668814
  H      -3.779800     -3.468848      8.917407
  H       0.109081     -4.084682      4.497304
  H       2.578495     -3.934838      4.449099
  H       3.917173     -4.606394      6.485194
  H       0.274055     -5.486429      8.584566
  N      -2.479281     -2.912213      4.859707
  N      -1.755329     -1.970153      4.874102
  H      -1.008591     -1.970123      5.663180
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7534.989316505477
  N      -3.173138     -3.941800      2.611253
  C      -2.818964     -4.888262      1.564523
  C      -2.221241     -6.114807      2.193338
  N      -3.141002     -6.552833      3.270964
  C      -4.300972     -7.264156      2.658169
  C      -5.531629     -7.005555      3.482766
  N      -5.550043     -5.594167      3.817530
  Mo     -3.840940     -4.702736      4.425971
  N      -2.053765     -5.358632      5.306562
  C      -1.552462     -6.718140      5.128470
  C      -2.452666     -7.490422      4.194516
  H      -1.549966     -7.244713      6.100033
  H      -0.505114     -6.692705      4.777359
  H      -3.229816     -8.001925      4.775117
  H      -1.902822     -8.237691      3.598826
  H      -6.417501     -7.280522      2.893535
  H      -5.552971     -7.640486      4.392170
  H      -4.455531     -6.872857      1.645576
  H      -4.065559     -8.336734      2.586325
  H      -2.076178     -4.458599      0.878890
  H      -3.706658     -5.154700      0.954699
  H      -1.239942     -5.890062      2.630531
  H      -2.109310     -6.937871      1.467053
  C      -2.974459     -2.538162      2.175536
  C      -4.092723     -2.177650      1.143898
  C      -4.030020     -0.762286      0.656734
  S      -3.852242     -0.328954     -0.926566
  C      -4.142940      0.316420      1.669214
  O      -4.238651      0.114411      2.876975
  C      -1.559979     -2.256358      1.654710
  C      -1.219701     -2.404701      0.298233
  C       0.074493     -2.143623     -0.154662
  C       1.070784     -1.724250      0.730240
  C       0.712472     -1.564186      2.062216
  F       1.664826     -1.161105      2.955500
  C      -0.565361     -1.815828      2.538423
  C      -6.886309     -5.015086      4.180710
  C      -7.225068     -3.764063      3.338817
  C      -7.055569     -2.456532      4.066617
  S      -8.160240     -1.214879      3.954908
  C      -5.873242     -2.266708      4.830303
  O      -4.930277     -3.128406      4.871990
  C      -8.006598     -6.039219      4.123833
  C      -8.392616     -6.688035      5.303033
  C      -9.422461     -7.631400      5.292389
  C     -10.083966     -7.947267      4.104996
  C      -9.686213     -7.292574      2.943770
  F     -10.319524     -7.586952      1.776390
  C      -8.668666     -6.348893      2.926116
  C      -1.523739     -4.779776      6.533619
  C      -2.243207     -5.347385      7.816849
  C      -3.701337     -5.170817      7.594888
  S      -4.459176     -6.249668      6.521341
  C      -4.392625     -4.048553      8.188452
  O      -5.551636     -3.675172      7.960166
  C      -0.001849     -4.808551      6.560070
  C       0.686674     -4.361840      5.418066
  C       2.076274     -4.275952      5.408235
  C       2.817583     -4.654652      6.532403
  C       2.120318     -5.107393      7.644386
  F       2.820778     -5.481674      8.748935
  C       0.730539     -5.190407      7.687163
  H      -3.168601     -1.889973      3.028272
  H      -5.043881     -2.313927      1.684572
  H      -4.080809     -2.859538      0.284861
  H      -4.133544      1.345150      1.241069
  H      -1.980382     -2.686779     -0.430443
  H       0.309989     -2.261386     -1.213422
  H       2.088600     -1.515245      0.400623
  H      -0.818349     -1.646315      3.594072
  H      -6.822580     -4.720556      5.243324
  H      -6.594404     -3.765019      2.431303
  H      -8.265942     -3.803572      2.998189
  H      -5.705952     -1.323102      5.363799
  H      -7.878814     -6.443427      6.234580
  H      -9.718497     -8.123638      6.219814
  H     -10.894471     -8.675253      4.070020
  H      -8.406686     -5.866537      1.983152
  H      -1.796275     -3.718261      6.556540
  H      -1.971937     -6.403294      7.975686
  H      -1.903787     -4.754442      8.681518
  H      -3.770627     -3.506560      8.947855
  H       0.115407     -4.064027      4.537440
  H       2.585705     -3.893669      4.521143
  H       3.905717     -4.597669      6.555797
  H       0.246718     -5.542306      8.597951
  N      -2.481190     -2.908017      4.884397
  N      -1.764174     -1.960364      4.902822
  H      -1.020072     -1.951198      5.689716
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7534.996067523269
  N      -3.152508     -3.939021      2.594807
  C      -2.805972     -4.888358      1.549333
  C      -2.209931     -6.112609      2.184178
  N      -3.135181     -6.546733      3.259255
  C      -4.297005     -7.252538      2.645474
  C      -5.523725     -6.987642      3.472059
  N      -5.538976     -5.573015      3.794785
  Mo     -3.826251     -4.684398      4.404793
  N      -2.052962     -5.354135      5.303518
  C      -1.553307     -6.714481      5.119611
  C      -2.455459     -7.485075      4.186971
  H      -1.548627     -7.243166      6.089905
  H      -0.505710     -6.690911      4.768979
  H      -3.236562     -7.992330      4.765826
  H      -1.907184     -8.236424      3.594834
  H      -6.411688     -7.266712      2.887679
  H      -5.545218     -7.617163      4.385099
  H      -4.448922     -6.861942      1.632363
  H      -4.065971     -8.326195      2.573770
  H      -2.064371     -4.464348      0.858195
  H      -3.694892     -5.154254      0.941044
  H      -1.232020     -5.884008      2.626772
  H      -2.092301     -6.939205      1.462771
  C      -2.958920     -2.535599      2.161824
  C      -4.095795     -2.175303      1.151117
  C      -4.051084     -0.755615      0.675500
  S      -3.900224     -0.307013     -0.905843
  C      -4.163026      0.311504      1.700010
  O      -4.249965      0.095052      2.905937
  C      -1.555559     -2.252208      1.618462
  C      -1.230041     -2.395151      0.258532
  C       0.063254     -2.140965     -0.201697
  C       1.069463     -1.735619      0.678476
  C       0.723968     -1.576925      2.014218
  F       1.685322     -1.183630      2.901191
  C      -0.553216     -1.819315      2.496512
  C      -6.877022     -4.997677      4.159655
  C      -7.224470     -3.757328      3.307658
  C      -7.061022     -2.446940      4.031617
  S      -8.166587     -1.204488      3.911146
  C      -5.880705     -2.258804      4.797679
  O      -4.934502     -3.119147      4.838765
  C      -7.993293     -6.027842      4.124579
  C      -8.360819     -6.668631      5.314086
  C      -9.384028     -7.619124      5.324357
  C     -10.057240     -7.950415      4.147829
  C      -9.678476     -7.303110      2.976207
  F     -10.323907     -7.612142      1.819295
  C      -8.668261     -6.352081      2.938003
  C      -1.535075     -4.795030      6.543744
  C      -2.258061     -5.380045      7.819856
  C      -3.713516     -5.190385      7.605566
  S      -4.479360     -6.224918      6.497097
  C      -4.393196     -4.067689      8.216202
  O      -5.550388     -3.685912      7.997971
  C      -0.012444     -4.821868      6.584340
  C       0.685143     -4.350356      5.458228
  C       2.074425     -4.258264      5.464129
  C       2.806423     -4.655622      6.587735
  C       2.100614     -5.134192      7.683438
  F       2.791964     -5.528549      8.786573
  C       0.710953     -5.223417      7.710655
  H      -3.141541     -1.891085      3.020263
  H      -5.036652     -2.320234      1.707653
  H      -4.096627     -2.853074      0.288801
  H      -4.162785      1.344912      1.283481
  H      -1.998395     -2.669159     -0.465145
  H       0.290810     -2.254433     -1.262623
  H       2.086579     -1.534179      0.342183
  H      -0.805472     -1.648314      3.547043
  H      -6.807155     -4.693539      5.218710
  H      -6.594343     -3.759379      2.400173
  H      -8.264211     -3.806240      2.964535
  H      -5.718121     -1.314251      5.331366
  H      -7.836946     -6.412672      6.236951
  H      -9.665680     -8.104759      6.259667
  H     -10.862889     -8.684328      4.129039
  H      -8.421876     -5.875919      1.987757
  H      -1.808055     -3.733887      6.577564
  H      -1.990744     -6.439066      7.962606
  H      -1.912476     -4.800839      8.691222
  H      -3.763976     -3.537967      8.977878
  H       0.121340     -4.041589      4.576715
  H       2.591880     -3.856488      4.590473
  H       3.893981     -4.594460      6.622546
  H       0.220282     -5.596056      8.609336
  N      -2.490407     -2.911659      4.901652
  N      -1.780934     -1.957627      4.928021
  H      -1.044854     -1.941709      5.717173
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.002099923160
  N      -3.133125     -3.939202      2.578532
  C      -2.793574     -4.890557      1.533743
  C      -2.198071     -6.111941      2.175092
  N      -3.128558     -6.540729      3.248489
  C      -4.291434     -7.242691      2.634107
  C      -5.514880     -6.971040      3.461918
  N      -5.527049     -5.552817      3.771869
  Mo     -3.810388     -4.664597      4.382428
  N      -2.052222     -5.348162      5.300585
  C      -1.552541     -6.709165      5.112002
  C      -2.456860     -7.478544      4.181524
  H      -1.543710     -7.239236      6.081258
  H      -0.505309     -6.686679      4.759967
  H      -3.241693     -7.980566      4.759762
  H      -1.910096     -8.234425      3.593592
  H      -6.404926     -7.254810      2.882883
  H      -5.535834     -7.593731      4.379622
  H      -4.441357     -6.853525      1.620301
  H      -4.064518     -8.317418      2.563462
  H      -2.054227     -4.470617      0.837223
  H      -3.684201     -5.157017      0.928193
  H      -1.223572     -5.877777      2.622345
  H      -2.073994     -6.942309      1.459124
  C      -2.947529     -2.535305      2.148700
  C      -4.102100     -2.171822      1.160308
  C      -4.072932     -0.746913      0.699626
  S      -3.949584     -0.280435     -0.878048
  C      -4.179858      0.307967      1.737811
  O      -4.254433      0.075574      2.941363
  C      -1.554934     -2.250091      1.584897
  C      -1.241807     -2.386420      0.222197
  C       0.051353     -2.138264     -0.242935
  C       1.065645     -1.747406      0.634480
  C       0.730895     -1.592131      1.973749
  F       1.699896     -1.209413      2.855934
  C      -0.546353     -1.826319      2.459696
  C      -6.867512     -4.981275      4.136482
  C      -7.222647     -3.752169      3.271997
  C      -7.064170     -2.438258      3.991174
  S      -8.172015     -1.195032      3.859899
  C      -5.888047     -2.252244      4.759953
  O      -4.937820     -3.113027      4.799791
  C      -7.979854     -6.016607      4.123870
  C      -8.330734     -6.646847      5.324170
  C      -9.347797     -7.603493      5.355918
  C     -10.031588     -7.951735      4.190352
  C      -9.670093     -7.314256      3.007963
  F     -10.326515     -7.639428      1.861542
  C      -8.666632     -6.357035      2.948631
  C      -1.544255     -4.806745      6.552678
  C      -2.271352     -5.407701      7.820909
  C      -3.724284     -5.205499      7.613764
  S      -4.497609     -6.197908      6.476200
  C      -4.391467     -4.080333      8.239934
  O      -5.545802     -3.689872      8.030035
  C      -0.021222     -4.833320      6.606709
  C       0.684677     -4.339250      5.495527
  C       2.073637     -4.243317      5.515095
  C       2.797353     -4.659177      6.637321
  C       2.083848     -5.161004      7.717527
  F       2.766850     -5.575125      8.818453
  C       0.694250     -5.254343      7.731087
  H      -3.116930     -1.895521      3.013515
  H      -5.032550     -2.324793      1.732349
  H      -4.116833     -2.842785      0.292729
  H      -4.187598      1.346553      1.334762
  H      -2.016642     -2.652407     -0.497655
  H       0.273048     -2.246321     -1.305678
  H       2.082489     -1.552750      0.293279
  H      -0.798834     -1.654012      3.507870
  H      -6.792788     -4.664455      5.190861
  H      -6.591979     -3.757320      2.365256
  H      -8.261187     -3.810091      2.926372
  H      -5.729287     -1.308502      5.296090
  H      -7.798001     -6.378287      6.238372
  H      -9.616401     -8.080509      6.299485
  H     -10.832737     -8.690833      4.188174
  H      -8.434609     -5.889126      1.990669
  H      -1.817817     -3.746486      6.597260
  H      -2.008529     -6.469715      7.947751
  H      -1.919444     -4.841648      8.698396
  H      -3.754910     -3.561443      9.002657
  H       0.127831     -4.019311      4.613563
  H       2.597975     -3.824247      4.653824
  H       3.884410     -4.595574      6.682190
  H       0.198162     -5.646069      8.618584
  N      -2.506871     -2.923655      4.914121
  N      -1.805932     -1.962521      4.952156
  H      -1.082037     -1.942065      5.747979
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.007554865590
  N      -3.115202     -3.941079      2.562864
  C      -2.781836     -4.894043      1.518488
  C      -2.186361     -6.112397      2.166477
  N      -3.121665     -6.534802      3.239014
  C      -4.285366     -7.234127      2.624617
  C      -5.506209     -6.955705      3.452956
  N      -5.516103     -5.533903      3.750068
  Mo     -3.794103     -4.643313      4.360354
  N      -2.050704     -5.341813      5.298439
  C      -1.549909     -6.703101      5.104965
  C      -2.457122     -7.471410      4.177639
  H      -1.534884     -7.234481      6.073127
  H      -0.503803     -6.680734      4.749227
  H      -3.245269     -7.967470      4.756427
  H      -1.912308     -8.232015      3.593837
  H      -6.398225     -7.244736      2.879544
  H      -5.525648     -7.570679      4.375951
  H      -4.434052     -6.846739      1.610088
  H      -4.062028     -8.309808      2.555646
  H      -2.045482     -4.476757      0.816990
  H      -3.674671     -5.161719      0.916747
  H      -1.215127     -5.871884      2.617632
  H      -2.055811     -6.946612      1.456238
  C      -2.939716     -2.536076      2.135778
  C      -4.109568     -2.167351      1.168940
  C      -4.093217     -0.736995      0.724679
  S      -3.996357     -0.251540     -0.847976
  C      -4.192596      0.305860      1.777069
  O      -4.252759      0.057349      2.977819
  C      -1.556453     -2.248786      1.555422
  C      -1.252360     -2.377945      0.190756
  C       0.041394     -2.134673     -0.276619
  C       1.061419     -1.757621      0.600170
  C       0.734383     -1.607259      1.942408
  F       1.709143     -1.234990      2.821691
  C      -0.543579     -1.834747      2.429505
  C      -6.859200     -4.966556      4.112901
  C      -7.221455     -3.749126      3.234446
  C      -7.066672     -2.431067      3.947635
  S      -8.177398     -1.187360      3.804091
  C      -5.896175     -2.246798      4.719085
  O      -4.941619     -3.109246      4.756818
  C      -7.967529     -6.006319      4.122850
  C      -8.303484     -6.624521      5.333875
  C      -9.314829     -7.586374      5.386916
  C     -10.008132     -7.952137      4.232223
  C      -9.662209     -7.325963      3.039204
  F     -10.328492     -7.667774      1.903082
  C      -8.664960     -6.363672      2.958888
  C      -1.550818     -4.815498      6.560345
  C      -2.282709     -5.430191      7.820474
  C      -3.733766     -5.216534      7.619675
  S      -4.514585     -6.170687      6.459352
  C      -4.387786     -4.087644      8.260086
  O      -5.538896     -3.688313      8.058096
  C      -0.027760     -4.843008      6.626018
  C       0.685608     -4.329539      5.528252
  C       2.074329     -4.232236      5.559201
  C       2.790837     -4.665692      6.679501
  C       2.070437     -5.187298      7.745590
  F       2.745857     -5.620212      8.843856
  C       0.680802     -5.282496      7.747650
  H      -3.095616     -1.901262      3.006854
  H      -5.030443     -2.327404      1.754620
  H      -4.137981     -2.829523      0.294816
  H      -4.208045      1.349504      1.387785
  H      -2.032103     -2.636476     -0.526648
  H       0.259648     -2.236732     -1.340714
  H       2.078459     -1.568571      0.256163
  H      -0.797326     -1.661268      3.476664
  H      -6.780624     -4.634594      5.161759
  H      -6.589643     -3.759065      2.328824
  H      -8.258912     -3.815578      2.886944
  H      -5.739462     -1.305598      5.259730
  H      -7.763014     -6.342834      6.239565
  H      -9.571634     -8.053567      6.338711
  H     -10.805108     -8.695674      4.246521
  H      -8.445956     -5.905254      1.993247
  H      -1.825231     -3.756349      6.615040
  H      -2.024970     -6.494969      7.932543
  H      -1.924521     -4.876456      8.703355
  H      -3.743275     -3.578734      9.022706
  H       0.135173     -3.998788      4.646192
  H       2.604452     -3.798743      4.708737
  H       3.877515     -4.601485      6.732864
  H       0.180392     -5.690910      8.625196
  N      -2.530511     -2.942831      4.922089
  N      -1.839368     -1.973749      4.974922
  H      -1.131820     -1.950158      5.782142
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.012423633786
  N      -3.098011     -3.943474      2.547032
  C      -2.770165     -4.898206      1.503218
  C      -2.175327     -6.113870      2.157965
  N      -3.114989     -6.529134      3.230379
  C      -4.279928     -7.226332      2.616724
  C      -5.498646     -6.941714      3.445434
  N      -5.507706     -5.516678      3.730305
  Mo     -3.777887     -4.620922      4.339034
  N      -2.047698     -5.336573      5.296842
  C      -1.545082     -6.697373      5.097073
  C      -2.456607     -7.464450      4.174097
  H      -1.521619     -7.230548      6.063812
  H      -0.501033     -6.674046      4.734955
  H      -3.247494     -7.953943      4.754695
  H      -1.914729     -8.229915      3.593809
  H      -6.392536     -7.236589      2.877923
  H      -5.515170     -7.548763      4.373877
  H      -4.428261     -6.840566      1.601638
  H      -4.059588     -8.302803      2.549521
  H      -2.036771     -4.482850      0.797447
  H      -3.665604     -5.167086      0.905922
  H      -1.207048     -5.867295      2.612402
  H      -2.039021     -6.951942      1.453512
  C      -2.933699     -2.536999      2.122169
  C      -4.115151     -2.162746      1.173815
  C      -4.110061     -0.726938      0.746661
  S      -4.035377     -0.221887     -0.819790
  C      -4.204645      0.303903      1.813285
  O      -4.251737      0.039483      3.010784
  C      -1.557362     -2.246830      1.530937
  C      -1.257948     -2.368809      0.165222
  C       0.037106     -2.128807     -0.301345
  C       1.059931     -1.763693      0.577226
  C       0.736590     -1.619159      1.921513
  F       1.714479     -1.255964      2.800299
  C      -0.542694     -1.842000      2.407109
  C      -6.853073     -4.953914      4.090730
  C      -7.222741     -3.748458      3.197654
  C      -7.070130     -2.425309      3.902877
  S      -8.183873     -1.181592      3.746419
  C      -5.905513     -2.241728      4.676407
  O      -4.946808     -3.106737      4.711028
  C      -7.957328     -5.997429      4.123595
  C      -8.279134     -6.602877      5.345085
  C      -9.285250     -7.568880      5.419375
  C      -9.987968     -7.951837      4.275817
  C      -9.656774     -7.337711      3.072429
  F     -10.332695     -7.695743      1.946724
  C      -8.665120     -6.371559      2.971137
  C      -1.554924     -4.822253      6.566063
  C      -2.292614     -5.448379      7.818126
  C      -3.742533     -5.224719      7.622519
  S      -4.531473     -6.145468      6.445599
  C      -4.383373     -4.091593      8.275709
  O      -5.531080     -3.683191      8.081045
  C      -0.032145     -4.851319      6.641719
  C       0.687967     -4.321441      5.555969
  C       2.076553     -4.225142      5.596312
  C       2.786669     -4.675344      6.714271
  C       2.059935     -5.213339      7.767703
  F       2.728370     -5.664114      8.863026
  C       0.670161     -5.308214      7.760166
  H      -3.077393     -1.907076      2.998943
  H      -5.028612     -2.329785      1.769118
  H      -4.154190     -2.814773      0.292360
  H      -4.228283      1.352219      1.437382
  H      -2.040506     -2.621073     -0.551495
  H       0.254734     -2.224756     -1.366188
  H       2.077679     -1.578562      0.232962
  H      -0.799055     -1.667370      3.453421
  H      -6.770943     -4.605081      5.133391
  H      -6.590197     -3.764777      2.292871
  H      -8.259591     -3.823000      2.849942
  H      -5.748774     -1.304500      5.223154
  H      -7.731211     -6.308164      6.242103
  H      -9.530798     -8.025669      6.379230
  H     -10.781186     -8.698950      4.306598
  H      -8.458405     -5.923167      1.998063
  H      -1.830499     -3.764267      6.629936
  H      -2.040446     -6.515650      7.916908
  H      -1.928842     -4.906233      8.705970
  H      -3.730307     -3.591612      9.036897
  H       0.143490     -3.979984      4.674197
  H       2.611652     -3.779955      4.755091
  H       3.873088     -4.612324      6.774690
  H       0.165946     -5.730973      8.628775
  N      -2.559886     -2.966711      4.925982
  N      -1.880100     -1.988924      4.995700
  H      -1.193662     -1.962503      5.818706
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.016555109648
  N      -3.080334     -3.945561      2.529915
  C      -2.757762     -4.902745      1.487268
  C      -2.165569     -6.116639      2.148979
  N      -3.109158     -6.524252      3.221926
  C      -4.276459     -7.218835      2.609894
  C      -5.493147     -6.929158      3.439719
  N      -5.502965     -5.501541      3.713572
  Mo     -3.762114     -4.598489      4.318435
  N      -2.043125     -5.334117      5.295112
  C      -1.537683     -6.692916      5.086360
  C      -2.455797     -7.458617      4.169550
  H      -1.502609     -7.228909      6.051024
  H      -0.496955     -6.667069      4.714446
  H      -3.248580     -7.940880      4.753586
  H      -1.918437     -8.229214      3.591797
  H      -6.388991     -7.230326      2.878510
  H      -5.505030     -7.528839      4.373231
  H      -4.425383     -6.833738      1.594712
  H      -4.058865     -8.295959      2.543647
  H      -2.026247     -4.489638      0.778210
  H      -3.656001     -5.171927      0.894378
  H      -1.199800     -5.865373      2.606307
  H      -2.024912     -6.958560      1.450153
  C      -2.927194     -2.537663      2.107305
  C      -4.116520     -2.159657      1.173218
  C      -4.123484     -0.718524      0.763408
  S      -4.065409     -0.193499     -0.796013
  C      -4.219697      0.299624      1.844191
  O      -4.256291      0.019398      3.038040
  C      -1.554769     -2.243189      1.511882
  C      -1.255106     -2.359232      0.146199
  C       0.041863     -2.120628     -0.316465
  C       1.064182     -1.763950      0.566152
  C       0.739969     -1.624716      1.911189
  F       1.717746     -1.267305      2.791980
  C      -0.541126     -1.845199      2.392813
  C      -6.849570     -4.943061      4.071495
  C      -7.227252     -3.749791      3.163600
  C      -7.075324     -2.420324      3.858148
  S      -8.191578     -1.177003      3.688455
  C      -5.915823     -2.236043      4.633015
  O      -4.953826     -3.104276      4.663604
  C      -7.949740     -5.989716      4.127901
  C      -8.257391     -6.582040      5.359581
  C      -9.258732     -7.551126      5.455319
  C      -9.971408     -7.950532      4.323459
  C      -9.654813     -7.348883      3.109930
  F     -10.340764     -7.722363      1.995073
  C      -8.668168     -6.380053      2.987415
  C      -1.557541     -4.828277      6.568930
  C      -2.302060     -5.464393      7.812798
  C      -3.751369     -5.232037      7.620992
  S      -4.550067     -6.124157      6.432767
  C      -4.379361     -4.094937      8.285855
  O      -5.523739     -3.677399      8.098574
  C      -0.035193     -4.858541      6.653621
  C       0.690930     -4.314341      5.578929
  C       2.079467     -4.220872      5.627124
  C       2.783779     -4.687307      6.742266
  C       2.051188     -5.239190      7.784252
  F       2.713220     -5.707188      8.876264
  C       0.661239     -5.332096      7.768610
  H      -3.061209     -1.912434      2.989126
  H      -5.025181     -2.335271      1.773504
  H      -4.160834     -2.800985      0.284125
  H      -4.254100      1.352128      1.481188
  H      -2.037902     -2.607600     -0.571717
  H       0.261850     -2.211424     -1.381305
  H       2.083118     -1.580742      0.224307
  H      -0.801764     -1.668437      3.437540
  H      -6.763763     -4.576235      5.107328
  H      -6.595067     -3.774026      2.258909
  H      -8.264193     -3.831940      2.817932
  H      -5.757501     -1.303680      5.186752
  H      -7.701673     -6.274620      6.247492
  H      -9.493022     -7.997234      6.423029
  H     -10.761274     -8.700339      4.370959
  H      -8.473495     -5.941898      2.007220
  H      -1.834937     -3.771405      6.640975
  H      -2.055638     -6.533903      7.899296
  H      -1.934111     -4.933702      8.705832
  H      -3.717470     -3.603512      9.044973
  H       0.151950     -3.961961      4.697966
  H       2.619005     -3.766059      4.793928
  H       3.870024     -4.626885      6.808541
  H       0.153260     -5.767512      8.628790
  N      -2.591840     -2.990002      4.927564
  N      -1.925517     -2.002628      5.014303
  H      -1.265744     -1.971331      5.856549
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.019870673132
  N      -3.061860     -3.947245      2.511515
  C      -2.744647     -4.907781      1.470927
  C      -2.157767     -6.121083      2.139631
  N      -3.104505     -6.521019      3.213872
  C      -4.275663     -7.211906      2.604636
  C      -5.489823     -6.919148      3.437588
  N      -5.501946     -5.489809      3.702242
  Mo     -3.747200     -4.578094      4.299032
  N      -2.037500     -5.335182      5.292894
  C      -1.526797     -6.689381      5.071330
  C      -2.454386     -7.454528      4.163854
  H      -1.474792     -7.229445      6.032932
  H      -0.491307     -6.658168      4.684877
  H      -3.247610     -7.928774      4.753807
  H      -1.923477     -8.230784      3.587675
  H      -6.387888     -7.226986      2.883357
  H      -5.494967     -7.512776      4.375252
  H      -4.426457     -6.825594      1.590220
  H      -4.060809     -8.289550      2.537314
  H      -2.013163     -4.498103      0.759693
  H      -3.645597     -5.175721      0.881658
  H      -1.193929     -5.866984      2.599445
  H      -2.014522     -6.966783      1.446059
  C      -2.919077     -2.538259      2.091726
  C      -4.112787     -2.159482      1.166887
  C      -4.134272     -0.713232      0.774606
  S      -4.086141     -0.168104     -0.777354
  C      -4.240936      0.290868      1.869234
  O      -4.269599     -0.005130      3.059173
  C      -1.547539     -2.237932      1.498544
  C      -1.243089     -2.351368      0.134079
  C       0.056156     -2.112532     -0.322379
  C       1.074825     -1.758886      0.565607
  C       0.745549     -1.621952      1.909862
  F       1.719900     -1.264700      2.794342
  C      -0.537581     -1.842048      2.385862
  C      -6.848570     -4.934081      4.056963
  C      -7.233717     -3.753324      3.133717
  C      -7.081585     -2.416085      3.814339
  S      -8.198865     -1.173303      3.629841
  C      -5.926195     -2.229569      4.590451
  O      -4.962385     -3.101270      4.616749
  C      -7.945396     -5.982792      4.136276
  C      -8.240609     -6.561823      5.377371
  C      -9.238363     -7.532349      5.493247
  C      -9.960493     -7.946594      4.372692
  C      -9.656728     -7.357630      3.149783
  F     -10.352137     -7.744962      2.045358
  C      -8.673751     -6.387835      3.007274
  C      -1.559475     -4.834245      6.568706
  C      -2.310629     -5.480765      7.804098
  C      -3.759618     -5.240620      7.615611
  S      -4.570687     -6.107755      6.420079
  C      -4.375258     -4.101249      8.292940
  O      -5.516633     -3.674504      8.114556
  C      -0.037483     -4.864134      6.661698
  C       0.693591     -4.306648      5.597380
  C       2.082197     -4.217356      5.651835
  C       2.781452     -4.700065      6.763274
  C       2.043792     -5.264404      7.794850
  F       2.700406     -5.749524      8.882691
  C       0.653707     -5.354202      7.772652
  H      -3.046944     -1.917393      2.977802
  H      -5.019113     -2.346982      1.767416
  H      -4.155517     -2.790021      0.270014
  H      -4.289868      1.347026      1.518843
  H      -2.023524     -2.599661     -0.586473
  H       0.281077     -2.200842     -1.386390
  H       2.095245     -1.575722      0.228298
  H      -0.804124     -1.660205      3.427695
  H      -6.759598     -4.548545      5.085436
  H      -6.602672     -3.787161      2.228610
  H      -8.271262     -3.842469      2.791672
  H      -5.766070     -1.302005      5.150884
  H      -7.677723     -6.242588      6.256491
  H      -9.462810     -7.967684      6.468182
  H     -10.747951     -8.697741      4.436004
  H      -8.489556     -5.959884      2.020614
  H      -1.840017     -3.778509      6.647988
  H      -2.069466     -6.552273      7.877746
  H      -1.939955     -4.962536      8.703249
  H      -3.704073     -3.618614      9.049561
  H       0.159322     -3.942852      4.718104
  H       2.625677     -3.754287      4.825776
  H       3.867596     -4.643343      6.834072
  H       0.141985     -5.801462      8.624507
  N      -2.621972     -3.005147      4.930435
  N      -1.972092     -2.006808      5.031655
  H      -1.344644     -1.965028      5.895097
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.022559082508
  N      -3.043782     -3.948524      2.493575
  C      -2.731960     -4.912963      1.455673
  C      -2.152772     -6.126841      2.130770
  N      -3.101511     -6.519640      3.207069
  C      -4.277666     -7.205899      2.601903
  C      -5.488292     -6.912805      3.440731
  N      -5.503935     -5.482639      3.698357
  Mo     -3.734032     -4.561410      4.281865
  N      -2.032247     -5.338864      5.290623
  C      -1.512932     -6.685280      5.052492
  C      -2.452502     -7.451772      4.158335
  H      -1.437305     -7.230268      6.009850
  H      -0.485124     -6.645118      4.646208
  H      -3.244431     -7.916961      4.757154
  H      -1.929739     -8.234518      3.583446
  H      -6.388898     -7.227499      2.894227
  H      -5.484585     -7.502161      4.381290
  H      -4.431978     -6.815899      1.589413
  H      -4.065456     -8.283880      2.530647
  H      -1.998444     -4.508084      0.743501
  H      -3.635176     -5.177824      0.868547
  H      -1.190180     -5.871692      2.592451
  H      -2.008684     -6.976032      1.441772
  C      -2.910079     -2.538682      2.077174
  C      -4.104570     -2.161576      1.155918
  C      -4.142192     -0.710554      0.781205
  S      -4.095374     -0.145764     -0.763252
  C      -4.267445      0.278177      1.888688
  O      -4.290980     -0.033177      3.074703
  C      -1.537248     -2.231596      1.490946
  C      -1.225183     -2.346734      0.128636
  C       0.076285     -2.106822     -0.320940
  C       1.089224     -1.750623      0.572363
  C       0.752226     -1.611671      1.914532
  F       1.720833     -1.248565      2.802991
  C      -0.532826     -1.832502      2.384626
  C      -6.849589     -4.927260      4.047871
  C      -7.239953     -3.759200      3.108393
  C      -7.087389     -2.412807      3.771985
  S      -8.203419     -1.170508      3.569011
  C      -5.935131     -2.222199      4.549461
  O      -4.971446     -3.097442      4.572438
  C      -7.944144     -5.976902      4.147416
  C      -8.230746     -6.542746      5.396608
  C      -9.226440     -7.513109      5.529425
  C      -9.955605     -7.940408      4.418375
  C      -9.660756     -7.364164      3.187372
  F     -10.363178     -7.763657      2.091657
  C      -8.679803     -6.394989      3.027977
  C      -1.561370     -4.839999      6.566543
  C      -2.317269     -5.498198      7.793571
  C      -3.765926     -5.250523      7.609199
  S      -4.592142     -6.095262      6.409741
  C      -4.369574     -4.110987      8.300516
  O      -5.508432     -3.675344      8.133259
  C      -0.039569     -4.867930      6.666515
  C       0.694941     -4.298010      5.611529
  C       2.083786     -4.214217      5.669954
  C       2.779250     -4.713557      6.776326
  C       2.037826     -5.289246      7.798835
  F       2.690608     -5.791664      8.881139
  C       0.647632     -5.374773      7.772341
  H      -3.035771     -1.921738      2.966573
  H      -5.010831     -2.364441      1.751791
  H      -4.138822     -2.781215      0.251107
  H      -4.334224      1.337309      1.550531
  H      -2.001537     -2.598642     -0.595056
  H       0.307483     -2.196072     -1.383495
  H       2.111149     -1.566266      0.240540
  H      -0.805875     -1.641765      3.422705
  H      -6.759094     -4.523001      5.068760
  H      -6.609967     -3.804327      2.203036
  H      -8.278187     -3.854469      2.770175
  H      -5.773793     -1.298065      5.114473
  H      -7.662830     -6.212843      6.268391
  H      -9.444153     -7.937786      6.510547
  H     -10.741763     -8.691606      4.495108
  H      -8.502839     -5.977132      2.035765
  H      -1.846255     -3.785477      6.651867
  H      -2.080580     -6.571448      7.852765
  H      -1.944604     -4.993988      8.699750
  H      -3.688881     -3.637797      9.054691
  H       0.164066     -3.922169      4.735217
  H       2.630478     -3.743977      4.850114
  H       3.865427     -4.661652      6.849733
  H       0.132613     -5.833269      8.616163
  N      -2.646508     -3.008088      4.937888
  N      -2.015791     -1.997490      5.049437
  H      -1.424796     -1.938257      5.934189
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.024871142900
  N      -3.027925     -3.948914      2.479188
  C      -2.721066     -4.916991      1.443847
  C      -2.150720     -6.132405      2.123826
  N      -3.100223     -6.519246      3.202554
  C      -4.281419     -7.200540      2.602113
  C      -5.487473     -6.910435      3.449081
  N      -5.507527     -5.480216      3.702193
  Mo     -3.723230     -4.548651      4.268661
  N      -2.028594     -5.343681      5.289604
  C      -1.498070     -6.679555      5.032424
  C      -2.450654     -7.449322      4.154744
  H      -1.393082     -7.229618      5.984286
  H      -0.480310     -6.627609      4.602181
  H      -3.240010     -7.904466      4.764608
  H      -1.936844     -8.239296      3.581616
  H      -6.390600     -7.231868      2.910475
  H      -5.473463     -7.497586      4.391070
  H      -4.440831     -6.804223      1.592805
  H      -4.071278     -8.278573      2.523886
  H      -1.983891     -4.517550      0.732009
  H      -3.625793     -5.177170      0.857011
  H      -1.188719     -5.877511      2.586585
  H      -2.007118     -6.984382      1.438290
  C      -2.902667     -2.538197      2.065963
  C      -4.094595     -2.164823      1.142653
  C      -4.147573     -0.710079      0.782281
  S      -4.094486     -0.130175     -0.756273
  C      -4.294249      0.265447      1.898680
  O      -4.311404     -0.057030      3.081958
  C      -1.527710     -2.224242      1.488905
  C      -1.207283     -2.344477      0.129170
  C       0.095954     -2.103163     -0.314369
  C       1.102433     -1.740434      0.583222
  C       0.756894     -1.596035      1.922563
  F       1.718954     -1.223233      2.814300
  C      -0.529725     -1.818159      2.387607
  C      -6.851759     -4.922771      4.043339
  C      -7.243858     -3.767246      3.086785
  C      -7.091306     -2.410768      3.731177
  S      -8.204042     -1.169250      3.504736
  C      -5.941403     -2.213946      4.509873
  O      -4.979915     -3.093060      4.531532
  C      -7.945192     -5.972360      4.158818
  C      -8.228321     -6.525217      5.414551
  C      -9.223387     -7.494289      5.560014
  C      -9.955698     -7.933304      4.455690
  C      -9.664531     -7.369740      3.218089
  F     -10.370062     -7.780186      2.128438
  C      -8.684104     -6.402228      3.046043
  C      -1.562998     -4.845806      6.564841
  C      -2.320568     -5.516529      7.784452
  C      -3.768683     -5.261181      7.606237
  S      -4.612360     -6.085220      6.406278
  C      -4.360266     -4.122743      8.312587
  O      -5.496709     -3.678368      8.157779
  C      -0.041221     -4.871591      6.669337
  C       0.694621     -4.290257      5.621958
  C       2.083838     -4.212616      5.681248
  C       2.777577     -4.728677      6.780847
  C       2.034399     -5.314847      7.796116
  F       2.685637     -5.834355      8.871265
  C       0.644067     -5.395265      7.768507
  H      -3.030022     -1.924380      2.957517
  H      -5.002681     -2.384140      1.729952
  H      -4.115431     -2.774791      0.230861
  H      -4.379420      1.326053      1.569586
  H      -1.979056     -2.602085     -0.597350
  H       0.333389     -2.195994     -1.375194
  H       2.125678     -1.554278      0.256773
  H      -0.808356     -1.615930      3.422183
  H      -6.762365     -4.500560      5.056812
  H      -6.613880     -3.824940      2.182103
  H      -8.282452     -3.867654      2.751218
  H      -5.779293     -1.290895      5.075751
  H      -7.658565     -6.185665      6.281250
  H      -9.438467     -7.908509      6.546132
  H     -10.741516     -8.683683      4.542555
  H      -8.510129     -5.994405      2.049241
  H      -1.852105     -3.792415      6.654850
  H      -2.087677     -6.591225      7.827472
  H      -1.945550     -5.027616      8.697912
  H      -3.669932     -3.659025      9.064003
  H       0.165185     -3.902001      4.750199
  H       2.632373     -3.735661      4.866588
  H       3.863952     -4.682202      6.854351
  H       0.126985     -5.864146      8.605265
  N      -2.664763     -3.001432      4.952045
  N      -2.055050     -1.977837      5.070189
  H      -1.503000     -1.895783      5.975199
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.026912478605
  N      -3.015635     -3.948136      2.470133
  C      -2.713218     -4.918614      1.436169
  C      -2.151060     -6.136316      2.118444
  N      -3.099985     -6.518787      3.199667
  C      -4.285370     -7.195539      2.604048
  C      -5.485978     -6.911549      3.460799
  N      -5.510547     -5.481772      3.711913
  Mo     -3.714542     -4.539340      4.259712
  N      -2.027438     -5.348191      5.290391
  C      -1.484002     -6.671855      5.012807
  C      -2.448888     -7.446272      4.152888
  H      -1.346035     -7.226733      5.957802
  H      -0.478101     -6.606099      4.556586
  H      -3.235152     -7.890783      4.774607
  H      -1.943910     -8.243818      3.582338
  H      -6.391459     -7.239145      2.929806
  H      -5.461038     -7.498407      4.402835
  H      -4.451404     -6.790733      1.599089
  H      -4.076286     -8.273239      2.516185
  H      -1.971721     -4.524147      0.725666
  H      -3.618653     -5.172951      0.847932
  H      -1.188830     -5.882609      2.581033
  H      -2.009085     -6.989957      1.434750
  C      -2.898817     -2.536488      2.058921
  C      -4.085837     -2.168376      1.129127
  C      -4.151484     -0.711511      0.776545
  S      -4.088291     -0.125187     -0.759431
  C      -4.316790      0.257135      1.895252
  O      -4.326112     -0.068503      3.078066
  C      -1.521625     -2.216608      1.491058
  C      -1.192908     -2.343840      0.133980
  C       0.111687     -2.100833     -0.304444
  C       1.111543     -1.729150      0.596487
  C       0.757436     -1.577560      1.932657
  F       1.712690     -1.192933      2.826903
  C      -0.530496     -1.801774      2.393310
  C      -6.853300     -4.919827      4.041250
  C      -7.243521     -3.776849      3.066664
  C      -7.091164     -2.409751      3.690217
  S      -8.199470     -1.169799      3.435661
  C      -5.943125     -2.205042      4.469570
  O      -4.985760     -3.088882      4.492842
  C      -7.946797     -5.968307      4.168914
  C      -8.230834     -6.507646      5.430210
  C      -9.226472     -7.474547      5.585293
  C      -9.958569     -7.924939      4.485516
  C      -9.666588     -7.374736      3.242211
  F     -10.371861     -7.795962      2.156578
  C      -8.685474     -6.409680      3.060536
  C      -1.564538     -4.852747      6.565808
  C      -2.320517     -5.537273      7.778820
  C      -3.767807     -5.273359      7.609597
  S      -4.630273     -6.076790      6.411851
  C      -4.346661     -4.136667      8.332465
  O      -5.480631     -3.683914      8.191382
  C      -0.042704     -4.876655      6.672113
  C       0.692132     -4.282588      5.631514
  C       2.081781     -4.210828      5.688584
  C       2.776244     -4.744791      6.778980
  C       2.033655     -5.342545      7.787975
  F       2.685870     -5.879959      8.853677
  C       0.643151     -5.418073      7.762350
  H      -3.031111     -1.924725      2.951393
  H      -4.997006     -2.402449      1.705841
  H      -4.091373     -2.771411      0.212484
  H      -4.422877      1.316614      1.568914
  H      -1.960048     -2.607745     -0.595073
  H       0.354966     -2.198638     -1.363455
  H       2.135891     -1.540624      0.275087
  H      -0.813266     -1.587624      3.425259
  H      -6.767456     -4.480633      5.047592
  H      -6.612430     -3.848396      2.163745
  H      -8.282094     -3.881427      2.732273
  H      -5.779972     -1.280192      5.031613
  H      -7.661887     -6.158826      6.293632
  H      -9.442362     -7.877939      6.575679
  H     -10.744844     -8.673844      4.580148
  H      -8.510956     -6.012453      2.059647
  H      -1.856907     -3.800474      6.660303
  H      -2.091310     -6.613159      7.803299
  H      -1.941747     -5.065184      8.699467
  H      -3.647124     -3.683640      9.082019
  H       0.161975     -3.880637      4.766487
  H       2.630451     -3.725880      4.878811
  H       3.862960     -4.703623      6.850148
  H       0.125872     -5.897968      8.592653
  N      -2.678548     -2.991462      4.971919
  N      -2.091114     -1.954785      5.094581
  H      -1.579789     -1.847526      6.018640
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.028766872322
  N      -3.006235     -3.947122      2.465260
  C      -2.708285     -4.918574      1.430943
  C      -2.152639     -6.139354      2.112648
  N      -3.099774     -6.518647      3.196569
  C      -4.288500     -7.191829      2.605952
  C      -5.482995     -6.915442      3.473712
  N      -5.510864     -5.486226      3.724473
  Mo     -3.706797     -4.533333      4.252962
  N      -2.029392     -5.351946      5.292660
  C      -1.471887     -6.663098      4.994609
  C      -2.446969     -7.442991      4.151592
  H      -1.300281     -7.222006      5.931681
  H      -0.478710     -6.581972      4.513017
  H      -3.230481     -7.876569      4.784655
  H      -1.950054     -8.248272      3.584770
  H      -6.391001     -7.248136      2.950254
  H      -5.447073     -7.502933      4.415017
  H      -4.462605     -6.777651      1.606092
  H      -4.079577     -8.268848      2.507023
  H      -1.962734     -4.528096      0.722172
  H      -3.614004     -5.166321      0.840439
  H      -1.189067     -5.887805      2.573280
  H      -2.013691     -6.993543      1.429083
  C      -2.898163     -2.534480      2.054622
  C      -4.080071     -2.172580      1.117064
  C      -4.157049     -0.714771      0.768064
  S      -4.086189     -0.127871     -0.767820
  C      -4.336959      0.251474      1.884935
  O      -4.329173     -0.071071      3.069024
  C      -1.519101     -2.209228      1.494599
  C      -1.182383     -2.343291      0.140012
  C       0.123249     -2.097636     -0.293674
  C       1.116493     -1.715844      0.610139
  C       0.754122     -1.557362      1.943141
  F       1.702213     -1.159549      2.839414
  C      -0.534927     -1.785319      2.399492
  C      -6.852196     -4.917078      4.038856
  C      -7.237537     -3.787790      3.044466
  C      -7.084368     -2.409485      3.644797
  S      -8.188025     -1.172259      3.358812
  C      -5.938047     -2.195962      4.424145
  O      -4.986310     -3.085773      4.453208
  C      -7.947014     -5.963053      4.177497
  C      -8.234452     -6.486679      5.444548
  C      -9.231661     -7.450367      5.609125
  C      -9.961963     -7.913268      4.513435
  C      -9.666576     -7.378701      3.264173
  F     -10.369968     -7.812053      2.182176
  C      -8.683784     -6.417137      3.073029
  C      -1.567524     -4.861762      6.570271
  C      -2.319563     -5.562181      7.776404
  C      -3.765876     -5.288323      7.618815
  S      -4.647015     -6.069733      6.424335
  C      -4.330867     -4.153799      8.360172
  O      -5.461001     -3.690719      8.231570
  C      -0.045748     -4.883032      6.676547
  C       0.685839     -4.271548      5.643874
  C       2.075893     -4.204306      5.696448
  C       2.773418     -4.758867      6.774464
  C       2.033676     -5.372020      7.776369
  F       2.689130     -5.929582      8.829630
  C       0.643015     -5.444407      7.754808
  H      -3.037362     -1.924164      2.947288
  H      -4.994285     -2.419939      1.683346
  H      -4.071072     -2.770427      0.197045
  H      -4.461179      1.308609      1.557701
  H      -1.944793     -2.613328     -0.591644
  H       0.372054     -2.200325     -1.350917
  H       2.141648     -1.523798      0.293479
  H      -0.820437     -1.561168      3.429708
  H      -6.771194     -4.460942      5.037844
  H      -6.604850     -3.875483      2.144123
  H      -8.275956     -3.895677      2.710490
  H      -5.772969     -1.266518      4.977548
  H      -7.667509     -6.127852      6.305141
  H      -9.450258     -7.841238      6.603919
  H     -10.749403     -8.659931      4.615651
  H      -8.506815     -6.032342      2.067771
  H      -1.862728     -3.810822      6.670395
  H      -2.094588     -6.638999      7.779600
  H      -1.935254     -5.108801      8.704075
  H      -3.622050     -3.712547      9.108155
  H       0.152933     -3.853217      4.788415
  H       2.623013     -3.708139      4.892495
  H       3.860541     -4.721979      6.841554
  H       0.127642     -5.938371      8.577994
  N      -2.688961     -2.983920      4.993764
  N      -2.124160     -1.934753      5.120519
  H      -1.654615     -1.803229      6.062406
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.030515461329
  N      -2.999027     -3.944888      2.463136
  C      -2.705499     -4.916300      1.426977
  C      -2.154723     -6.141100      2.105530
  N      -3.099264     -6.518233      3.192311
  C      -4.290682     -7.189078      2.607102
  C      -5.478359     -6.920493      3.487089
  N      -5.507381     -5.491837      3.738741
  Mo     -3.699480     -4.529166      4.246779
  N      -2.034603     -5.353851      5.295457
  C      -1.462901     -6.653497      4.978554
  C      -2.445158     -7.439011      4.150011
  H      -1.260106     -7.215078      5.907504
  H      -0.482254     -6.556080      4.474523
  H      -3.226870     -7.861792      4.792858
  H      -1.955001     -8.251902      3.588130
  H      -6.389514     -7.256790      2.971572
  H      -5.431388     -7.508875      4.427281
  H      -4.474213     -6.765695      1.612709
  H      -4.081228     -8.265132      2.496772
  H      -1.956532     -4.528609      0.720011
  H      -3.611325     -5.157160      0.833970
  H      -1.188750     -5.892792      2.562560
  H      -2.020115     -6.994770      1.420471
  C      -2.899531     -2.531417      2.051351
  C      -4.075870     -2.177056      1.104467
  C      -4.164621     -0.719412      0.755336
  S      -4.084998     -0.136229     -0.782202
  C      -4.360806      0.247836      1.866744
  O      -4.349316     -0.069033      3.052881
  C      -1.518401     -2.201246      1.499096
  C      -1.172502     -2.341645      0.147229
  C       0.134397     -2.092414     -0.280403
  C       1.120217     -1.699868      0.626979
  C       0.748606     -1.534891      1.956521
  F       1.688509     -1.123934      2.855497
  C      -0.541950     -1.767830      2.407073
  C      -6.847637     -4.913369      4.035659
  C      -7.225765     -3.800070      3.019006
  C      -7.070296     -2.409829      3.593035
  S      -8.169160     -1.176641      3.272319
  C      -5.926159     -2.186760      4.372218
  O      -4.980637     -3.083272      4.411915
  C      -7.944773     -5.955585      4.185743
  C      -8.237027     -6.460449      5.459282
  C      -9.236448     -7.419996      5.634692
  C      -9.964181     -7.897491      4.543592
  C      -9.663982     -7.381571      3.287652
  F     -10.364668     -7.829334      2.209832
  C      -8.678897     -6.424462      3.085746
  C      -1.571522     -4.872120      6.576848
  C      -2.317744     -5.590352      7.775560
  C      -3.763340     -5.305530      7.633102
  S      -4.662898     -6.062817      6.442142
  C      -4.312733     -4.174182      8.396075
  O      -5.439208     -3.701471      8.282752
  C      -0.049751     -4.891557      6.681076
  C       0.678248     -4.260216      5.657676
  C       2.068742     -4.197535      5.705049
  C       2.769893     -4.775276      6.768450
  C       2.033502     -5.406156      7.761730
  F       2.692578     -5.986001      8.800558
  C       0.642655     -5.475428      7.744950
  H      -3.047387     -1.921814      2.943255
  H      -4.993384     -2.436637      1.659975
  H      -4.052154     -2.771426      0.182457
  H      -4.516468      1.299303      1.535010
  H      -1.929213     -2.617885     -0.587960
  H       0.389673     -2.199892     -1.335633
  H       2.146276     -1.503651      0.315759
  H      -0.830194     -1.535834      3.435651
  H      -6.771935     -4.439444      5.026454
  H      -6.591225     -3.906949      2.122097
  H      -8.263962     -3.910738      2.684982
  H      -5.758498     -1.250444      4.912720
  H      -7.672666     -6.090119      6.316710
  H      -9.458762     -7.795981      6.634410
  H     -10.753237     -8.641257      4.654297
  H      -8.498544     -6.054518      2.075527
  H      -1.868827     -3.822428      6.684146
  H      -2.098080     -6.667792      7.754994
  H      -1.925345     -5.157574      8.709637
  H      -3.595471     -3.749459      9.145641
  H       0.142081     -3.822987      4.813852
  H       2.614070     -3.687987      4.908389
  H       3.857453     -4.742686      6.830888
  H       0.130009     -5.985369      8.560092
  N      -2.697840     -2.978192      5.015426
  N      -2.156467     -1.916658      5.146427
  H      -1.730740     -1.762272      6.105234
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.032182734723
  N      -2.997314     -3.939475      2.462423
  C      -2.708023     -4.910077      1.423099
  C      -2.159623     -6.139670      2.095867
  N      -3.100586     -6.516813      3.185429
  C      -4.293494     -7.187051      2.605516
  C      -5.473284     -6.927125      3.498995
  N      -5.501906     -5.499144      3.753600
  Mo     -3.695669     -4.526152      4.240029
  N      -2.045668     -5.352468      5.297462
  C      -1.459452     -6.642039      4.963703
  C      -2.445001     -7.433568      4.145933
  H      -1.229511     -7.205328      5.884752
  H      -0.490308     -6.526928      4.441689
  H      -3.225643     -7.847388      4.796250
  H      -1.959278     -8.252880      3.589508
  H      -6.388297     -7.265628      2.992123
  H      -5.414467     -7.516957      4.437429
  H      -4.487829     -6.754698      1.616966
  H      -4.082198     -8.261694      2.483467
  H      -1.956770     -4.523534      0.717703
  H      -3.613987     -5.144447      0.827964
  H      -1.190523     -5.895190      2.548044
  H      -2.029897     -6.991474      1.407539
  C      -2.904223     -2.525609      2.047791
  C      -4.074608     -2.176743      1.092371
  C      -4.167069     -0.720676      0.736757
  S      -4.090712     -0.149145     -0.806208
  C      -4.357401      0.254377      1.840241
  O      -4.295988     -0.045960      3.029733
  C      -1.520879     -2.193070      1.503042
  C      -1.164425     -2.339832      0.154352
  C       0.144231     -2.086825     -0.265422
  C       1.121581     -1.682983      0.646426
  C       0.739337     -1.511235      1.972030
  F       1.669729     -1.086955      2.874518
  C      -0.553286     -1.749686      2.414859
  C      -6.842354     -4.912517      4.032856
  C      -7.214504     -3.818035      2.992881
  C      -7.057233     -2.415910      3.539015
  S      -8.154823     -1.190479      3.184562
  C      -5.915333     -2.181426      4.317027
  O      -4.974273     -3.083133      4.371355
  C      -7.940692     -5.951801      4.195843
  C      -8.236509     -6.436249      5.476543
  C      -9.236963     -7.392400      5.664844
  C      -9.962207     -7.886902      4.579658
  C      -9.658528     -7.391183      3.316416
  F     -10.356590     -7.855899      2.244117
  C      -8.672402     -6.437814      3.101741
  C      -1.579435     -4.881924      6.583756
  C      -2.317587     -5.619882      7.774786
  C      -3.763150     -5.325614      7.651425
  S      -4.679637     -6.057406      6.463507
  C      -4.296664     -4.200379      8.440397
  O      -5.418143     -3.716088      8.341598
  C      -0.057575     -4.899584      6.684293
  C       0.667011     -4.246585      5.671789
  C       2.057892     -4.187938      5.714362
  C       2.762666     -4.790140      6.761758
  C       2.029602     -5.440537      7.744652
  F       2.692030     -6.043610      8.767973
  C       0.638604     -5.507281      7.732254
  H      -3.059612     -1.915456      2.938313
  H      -4.995037     -2.440336      1.641315
  H      -4.043107     -2.771748      0.171014
  H      -4.513820      1.303534      1.502050
  H      -1.914384     -2.622253     -0.585380
  H       0.407297     -2.199309     -1.318246
  H       2.148752     -1.482430      0.341538
  H      -0.845243     -1.511473      3.441113
  H      -6.771693     -4.420428      5.014662
  H      -6.578763     -3.944977      2.099498
  H      -8.252581     -3.932767      2.659508
  H      -5.746403     -1.237158      4.842454
  H      -7.674680     -6.052619      6.329818
  H      -9.461945     -7.752191      6.669947
  H     -10.751954     -8.628431      4.700319
  H      -8.489883     -6.083993      2.086115
  H      -1.878859     -3.833615      6.699653
  H      -2.103157     -6.697285      7.729045
  H      -1.914913     -5.208575      8.714136
  H      -3.568996     -3.791267      9.188603
  H       0.127666     -3.788966      4.840957
  H       2.601625     -3.663309      4.926638
  H       3.850611     -4.761249      6.819782
  H       0.129093     -6.034653      8.538272
  N      -2.709031     -2.972151      5.035879
  N      -2.192098     -1.898012      5.170481
  H      -1.812334     -1.721522      6.144848
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.035936907382
  N      -2.991966     -3.934368      2.464481
  C      -2.706849     -4.904085      1.421305
  C      -2.160966     -6.139563      2.086547
  N      -3.099246     -6.516803      3.178158
  C      -4.293707     -7.185905      2.602710
  C      -5.465180     -6.932601      3.510193
  N      -5.488808     -5.505303      3.770981
  Mo     -3.688054     -4.525063      4.234289
  N      -2.057751     -5.352617      5.301493
  C      -1.458882     -6.635128      4.953750
  C      -2.444625     -7.430573      4.141951
  H      -1.207898     -7.200189      5.867496
  H      -0.499417     -6.502282      4.419086
  H      -3.226158     -7.836104      4.796778
  H      -1.962132     -8.255859      3.591561
  H      -6.385222     -7.269495      3.012072
  H      -5.395496     -7.524742      4.446182
  H      -4.498472     -6.744718      1.620101
  H      -4.081476     -8.259131      2.469110
  H      -1.953969     -4.517637      0.717521
  H      -3.613171     -5.132222      0.824630
  H      -1.188061     -5.901026      2.533550
  H      -2.037507     -6.988525      1.393541
  C      -2.907813     -2.520509      2.044313
  C      -4.071959     -2.183614      1.077495
  C      -4.179784     -0.730302      0.714048
  S      -4.096041     -0.169276     -0.833290
  C      -4.396063      0.250497      1.806225
  O      -4.344175     -0.038771      2.999525
  C      -1.522776     -2.182909      1.507977
  C      -1.155116     -2.333530      0.162512
  C       0.155076     -2.074469     -0.248418
  C       1.123320     -1.659868      0.668585
  C       0.730095     -1.484128      1.990476
  F       1.650434     -1.048206      2.897410
  C      -0.564533     -1.729895      2.424575
  C      -6.829982     -4.907632      4.028933
  C      -7.190343     -3.834150      2.961983
  C      -7.028088     -2.419804      3.477101
  S      -8.121345     -1.201512      3.083059
  C      -5.891195     -2.175216      4.256337
  O      -4.954872     -3.083135      4.331701
  C      -7.933196     -5.940035      4.204661
  C      -8.237221     -6.399765      5.492713
  C      -9.242406     -7.348456      5.694015
  C      -9.964443     -7.860191      4.614617
  C      -9.652835     -7.388830      3.343987
  F     -10.347425     -7.870891      2.277081
  C      -8.662020     -6.443222      3.116444
  C      -1.586203     -4.895103      6.592846
  C      -2.315148     -5.652955      7.776261
  C      -3.760962     -5.348996      7.677075
  S      -4.695244     -6.051552      6.492130
  C      -4.275485     -4.233164      8.498403
  O      -5.392528     -3.738772      8.421034
  C      -0.064212     -4.911673      6.687213
  C       0.656084     -4.234676      5.687130
  C       2.047194     -4.178817      5.724218
  C       2.756725     -4.806677      6.753376
  C       2.027942     -5.479010      7.724396
  F       2.694421     -6.106054      8.730527
  C       0.636792     -5.544469      7.717011
  H      -3.072939     -1.908844      2.931999
  H      -4.995740     -2.457103      1.616450
  H      -4.025294     -2.779343      0.157189
  H      -4.592712      1.289576      1.458353
  H      -1.897680     -2.622099     -0.582379
  H       0.426484     -2.190195     -1.298834
  H       2.151388     -1.453723      0.370288
  H      -0.859848     -1.489421      3.449003
  H      -6.764565     -4.395847      5.000201
  H      -6.551557     -3.985515      2.074605
  H      -8.227784     -3.950658      2.626822
  H      -5.719113     -1.221873      4.763543
  H      -7.678709     -6.002638      6.341989
  H      -9.473519     -7.688628      6.704590
  H     -10.757657     -8.596391      4.745147
  H      -8.474174     -6.108534      2.095256
  H      -1.887191     -3.848374      6.718516
  H      -2.107681     -6.729969      7.704413
  H      -1.899057     -5.264311      8.719294
  H      -3.536006     -3.845374      9.246210
  H       0.112962     -3.754868      4.871406
  H       2.588370     -3.636650      4.946798
  H       3.845030     -4.780237      6.806452
  H       0.131816     -6.091123      8.513015
  N      -2.714742     -2.969873      5.056194
  N      -2.222216     -1.883710      5.194810
  H      -1.890209     -1.688029      6.183208
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.037351352415
  N      -2.991001     -3.924009      2.471349
  C      -2.709001     -4.892972      1.423155
  C      -2.162254     -6.135062      2.078223
  N      -3.098814     -6.515887      3.169862
  C      -4.291945     -7.184804      2.594721
  C      -5.454219     -6.937640      3.515362
  N      -5.467299     -5.511210      3.786442
  Mo     -3.682927     -4.525114      4.230495
  N      -2.077722     -5.349117      5.305352
  C      -1.467521     -6.629354      4.948650
  C      -2.448192     -7.427585      4.137282
  H      -1.202426     -7.195707      5.856556
  H      -0.515507     -6.477175      4.407940
  H      -3.232987     -7.826418      4.792691
  H      -1.966344     -8.257772      3.593768
  H      -6.379973     -7.269376      3.025559
  H      -5.374563     -7.532787      4.448307
  H      -4.505907     -6.734171      1.618316
  H      -4.077928     -8.256134      2.448977
  H      -1.955991     -4.503674      0.721266
  H      -3.615093     -5.117008      0.825194
  H      -1.185569     -5.902722      2.520275
  H      -2.043856     -6.979110      1.378287
  C      -2.914130     -2.511272      2.040916
  C      -4.069010     -2.189079      1.057422
  C      -4.193924     -0.741920      0.674631
  S      -4.096205     -0.201973     -0.880234
  C      -4.445434      0.253588      1.745429
  O      -4.425451     -0.017660      2.944380
  C      -1.526545     -2.170542      1.515139
  C      -1.144374     -2.325611      0.174010
  C       0.168124     -2.059787     -0.224688
  C       1.125032     -1.633542      0.699307
  C       0.718014     -1.453952      2.016653
  F       1.626308     -1.007842      2.930137
  C      -0.579691     -1.707568      2.438435
  C      -6.810772     -4.903845      4.025864
  C      -7.160545     -3.851845      2.932070
  C      -6.990958     -2.426341      3.415511
  S      -8.080864     -1.216431      2.983234
  C      -5.860702     -2.171966      4.196005
  O      -4.927220     -3.084345      4.299795
  C      -7.919464     -5.928624      4.214115
  C      -8.230343     -6.364296      5.509202
  C      -9.240774     -7.304675      5.724145
  C      -9.961655     -7.832182      4.651366
  C      -9.643488     -7.384519      3.373780
  F     -10.336561     -7.882684      2.313148
  C      -8.647535     -6.447524      3.132797
  C      -1.595068     -4.908105      6.601839
  C      -2.313882     -5.682688      7.780334
  C      -3.760373     -5.369484      7.715553
  S      -4.713698     -6.040579      6.534496
  C      -4.250131     -4.267336      8.576966
  O      -5.363463     -3.764582      8.531023
  C      -0.072979     -4.929461      6.685204
  C       0.644486     -4.228051      5.699473
  C       2.035794     -4.176469      5.731849
  C       2.749127     -4.832675      6.740843
  C       2.023373     -5.527728      7.697683
  F       2.692380     -6.180919      8.685330
  C       0.631953     -5.589993      7.694923
  H      -3.090124     -1.895959      2.923522
  H      -4.998340     -2.468730      1.584472
  H      -4.004011     -2.791150      0.142248
  H      -4.691933      1.274785      1.377116
  H      -1.877399     -2.621173     -0.577789
  H       0.450539     -2.179177     -1.271917
  H       2.154507     -1.421830      0.409449
  H      -0.879962     -1.467823      3.460375
  H      -6.748045     -4.375286      4.986803
  H      -6.520519     -4.028668      2.050636
  H      -8.197895     -3.969157      2.596273
  H      -5.686017     -1.209078      4.683624
  H      -7.673482     -5.955174      6.353887
  H      -9.476705     -7.625771      6.739921
  H     -10.758740     -8.562428      4.792053
  H      -8.455691     -6.131458      2.106291
  H      -1.893825     -3.862760      6.738980
  H      -2.116093     -6.758971      7.682140
  H      -1.878300     -5.317087      8.723549
  H      -3.493876     -3.904369      9.320257
  H       0.098758     -3.722820      4.900932
  H       2.575398     -3.615049      4.967322
  H       3.837799     -4.809580      6.789352
  H       0.131414     -6.156335      8.479954
  N      -2.720115     -2.964825      5.076509
  N      -2.252325     -1.866056      5.217498
  H      -1.970016     -1.652186      6.218139
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.038564844665
  N      -2.985368     -3.923534      2.464584
  C      -2.709598     -4.890401      1.413614
  C      -2.168129     -6.135739      2.063879
  N      -3.099733     -6.515304      3.159862
  C      -4.298056     -7.182799      2.594291
  C      -5.452797     -6.943388      3.530656
  N      -5.468725     -5.518161      3.807084
  Mo     -3.678430     -4.522943      4.222637
  N      -2.082083     -5.354981      5.305456
  C      -1.458883     -6.621976      4.928820
  C      -2.444643     -7.424374      4.127085
  H      -1.168913     -7.191945      5.826773
  H      -0.518453     -6.452913      4.372125
  H      -3.226050     -7.818141      4.789798
  H      -1.967126     -8.258475      3.585711
  H      -6.382988     -7.276845      3.050719
  H      -5.359626     -7.541508      4.460348
  H      -4.523765     -6.725644      1.623516
  H      -4.083245     -8.252746      2.438838
  H      -1.954880     -4.503026      0.712132
  H      -3.617504     -5.107236      0.815810
  H      -1.188249     -5.908607      2.501337
  H      -2.057074     -6.978536      1.361355
  C      -2.913994     -2.510051      2.037043
  C      -4.064739     -2.190891      1.050567
  C      -4.182187     -0.745724      0.657938
  S      -4.097096     -0.220219     -0.902818
  C      -4.404641      0.260472      1.724029
  O      -4.330399      0.006614      2.924675
  C      -1.524585     -2.165431      1.518525
  C      -1.134887     -2.321580      0.179761
  C       0.178591     -2.051523     -0.212867
  C       1.128257     -1.617857      0.714924
  C       0.712982     -1.435499      2.029269
  F       1.612678     -0.976069      2.944733
  C      -0.585146     -1.695058      2.445965
  C      -6.812520     -4.904603      4.024868
  C      -7.154139     -3.872265      2.909583
  C      -6.984234     -2.437575      3.368655
  S      -8.071609     -1.235123      2.910162
  C      -5.859125     -2.172768      4.153756
  O      -4.928002     -3.086316      4.267144
  C      -7.922957     -5.925024      4.226573
  C      -8.239489     -6.338910      5.527339
  C      -9.252070     -7.274145      5.753688
  C      -9.969599     -7.818323      4.687117
  C      -9.646150     -7.391981      3.403668
  F     -10.335562     -7.906611      2.348596
  C      -8.648114     -6.460280      3.151277
  C      -1.602331     -4.918358      6.604161
  C      -2.312770     -5.711124      7.774089
  C      -3.759045     -5.393297      7.724059
  S      -4.729889     -6.040132      6.546053
  C      -4.236452     -4.303669      8.610401
  O      -5.349762     -3.800333      8.588459
  C      -0.079923     -4.929030      6.688231
  C       0.632053     -4.204156      5.715920
  C       2.023388     -4.149723      5.744991
  C       2.741799     -4.823716      6.738371
  C       2.021177     -5.540216      7.683202
  F       2.695174     -6.210712      8.655803
  C       0.630094     -5.607673      7.682337
  H      -3.093003     -1.895771      2.920713
  H      -4.995583     -2.464380      1.578023
  H      -4.001056     -2.798113      0.138782
  H      -4.653696      1.279549      1.351917
  H      -1.863045     -2.620619     -0.575223
  H       0.466981     -2.172206     -1.258266
  H       2.157876     -1.400765      0.429875
  H      -0.890447     -1.451225      3.465510
  H      -6.756128     -4.355652      4.974960
  H      -6.510513     -4.066693      2.034156
  H      -8.190486     -3.992941      2.572324
  H      -5.685235     -1.206211      4.633388
  H      -7.685638     -5.916646      6.367444
  H      -9.492312     -7.578071      6.773675
  H     -10.768121     -8.545127      4.836803
  H      -8.452614     -6.160794      2.120586
  H      -1.910228     -3.875600      6.747698
  H      -2.117605     -6.786097      7.656283
  H      -1.870661     -5.363045      8.720901
  H      -3.473671     -3.961863      9.357058
  H       0.082501     -3.683853      4.929818
  H       2.559588     -3.572901      4.989679
  H       3.830507     -4.798257      6.783878
  H       0.133607     -6.192980      8.455845
  N      -2.733733     -2.966593      5.094741
  N      -2.288054     -1.859694      5.240980
  H      -2.052370     -1.632776      6.249487
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.039997084587
  N      -2.978280     -3.920725      2.460079
  C      -2.711763     -4.885753      1.404870
  C      -2.174791     -6.136509      2.046103
  N      -3.100767     -6.516370      3.146616
  C      -4.305566     -7.181380      2.588073
  C      -5.449898     -6.943590      3.538925
  N      -5.459879     -5.520243      3.832010
  Mo     -3.675764     -4.524577      4.219779
  N      -2.094124     -5.365463      5.309656
  C      -1.458514     -6.622597      4.913726
  C      -2.442593     -7.425147      4.111591
  H      -1.154793     -7.201728      5.801201
  H      -0.525691     -6.428948      4.352388
  H      -3.221191     -7.821559      4.775934
  H      -1.965361     -8.259050      3.569659
  H      -6.388104     -7.269723      3.071011
  H      -5.341566     -7.546447      4.463520
  H      -4.540732     -6.719052      1.621922
  H      -4.090861     -8.249944      2.424934
  H      -1.959675     -4.495645      0.702097
  H      -3.624367     -5.098044      0.812983
  H      -1.189614     -5.921441      2.478258
  H      -2.076973     -6.975251      1.336937
  C      -2.908654     -2.507698      2.032344
  C      -4.055163     -2.198775      1.039785
  C      -4.178085     -0.759797      0.629719
  S      -4.103176     -0.245430     -0.933834
  C      -4.402606      0.257402      1.689621
  O      -4.286583      0.024691      2.889667
  C      -1.518898     -2.157908      1.520664
  C      -1.124801     -2.310551      0.183367
  C       0.189085     -2.035157     -0.204347
  C       1.132981     -1.598345      0.727005
  C       0.712313     -1.419043      2.040408
  F       1.605993     -0.951874      2.957619
  C      -0.585356     -1.684227      2.453519
  C      -6.810222     -4.905611      4.021684
  C      -7.140098     -3.892252      2.884992
  C      -6.969220     -2.452943      3.328959
  S      -8.044000     -1.246403      2.852023
  C      -5.856901     -2.182171      4.129237
  O      -4.919853     -3.088165      4.264727
  C      -7.923834     -5.919639      4.234852
  C      -8.246436     -6.314515      5.540035
  C      -9.262425     -7.243463      5.775401
  C      -9.977802     -7.800828      4.714049
  C      -9.648514     -7.393326      3.426167
  F     -10.334552     -7.921660      2.375390
  C      -8.647260     -6.467820      3.164565
  C      -1.613019     -4.931750      6.608660
  C      -2.313054     -5.730239      7.777522
  C      -3.760758     -5.410306      7.755391
  S      -4.754424     -6.037776      6.580621
  C      -4.216287     -4.335893      8.668896
  O      -5.328764     -3.825331      8.681968
  C      -0.089789     -4.931196      6.688477
  C       0.616284     -4.181305      5.731841
  C       2.007375     -4.120374      5.759845
  C       2.732196     -4.810735      6.737007
  C       2.017248     -5.552528      7.666781
  F       2.696436     -6.238966      8.624876
  C       0.626658     -5.628703      7.665513
  H      -3.085936     -1.892163      2.916170
  H      -4.989251     -2.464654      1.565487
  H      -3.984422     -2.817049      0.135968
  H      -4.638512      1.275528      1.306225
  H      -1.850306     -2.612001     -0.573326
  H       0.482283     -2.153836     -1.248670
  H       2.162100     -1.376144      0.444429
  H      -0.897285     -1.448531      3.470738
  H      -6.760752     -4.338679      4.961463
  H      -6.489302     -4.101550      2.018094
  H      -8.173880     -4.012451      2.541170
  H      -5.686899     -1.214755      4.609011
  H      -7.693502     -5.883270      6.376107
  H      -9.506834     -7.532596      6.798653
  H     -10.778519     -8.523704      4.870691
  H      -8.447734     -6.182635      2.130589
  H      -1.932478     -3.893260      6.759433
  H      -2.124106     -6.806139      7.650789
  H      -1.856555     -5.391630      8.720698
  H      -3.431387     -4.010334      9.399985
  H       0.064226     -3.645334      4.957793
  H       2.538727     -3.524598      5.015948
  H       3.820753     -4.778589      6.781098
  H       0.136233     -6.235726      8.425836
  N      -2.742121     -2.974899      5.111616
  N      -2.307819     -1.862743      5.260846
  H      -2.114574     -1.625887      6.273586
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.041194952496
  N      -2.972686     -3.916140      2.453927
  C      -2.712492     -4.879825      1.395432
  C      -2.177070     -6.133793      2.031326
  N      -3.099226     -6.513110      3.134367
  C      -4.307421     -7.174681      2.579238
  C      -5.441748     -6.945149      3.541810
  N      -5.452045     -5.523634      3.850682
  Mo     -3.676522     -4.524070      4.216032
  N      -2.109408     -5.372236      5.315062
  C      -1.461684     -6.617738      4.905038
  C      -2.441456     -7.420779      4.100796
  H      -1.145734     -7.202681      5.784482
  H      -0.535742     -6.403688      4.340185
  H      -3.220451     -7.817323      4.764860
  H      -1.962774     -8.255699      3.561551
  H      -6.384593     -7.269341      3.083340
  H      -5.317736     -7.552884      4.460896
  H      -4.550063     -6.704055      1.618678
  H      -4.091208     -8.241344      2.406092
  H      -1.962055     -4.487715      0.691930
  H      -3.627778     -5.089910      0.806982
  H      -1.188766     -5.926477      2.460053
  H      -2.088020     -6.969976      1.317966
  C      -2.903938     -2.502539      2.028916
  C      -4.047144     -2.193736      1.032572
  C      -4.171207     -0.757743      0.614531
  S      -4.101135     -0.245723     -0.948391
  C      -4.386303      0.266628      1.673785
  O      -4.259230      0.041061      2.872693
  C      -1.511939     -2.151607      1.522121
  C      -1.113715     -2.305508      0.186364
  C       0.201285     -2.029414     -0.197575
  C       1.140787     -1.589693      0.736464
  C       0.715195     -1.409011      2.048217
  F       1.605255     -0.937104      2.966672
  C      -0.582793     -1.675810      2.458291
  C      -6.805910     -4.909282      4.014219
  C      -7.127049     -3.918250      2.854590
  C      -6.955994     -2.471470      3.272621
  S      -8.017754     -1.265368      2.768252
  C      -5.857401     -2.186854      4.088120
  O      -4.916604     -3.083158      4.254727
  C      -7.919418     -5.918949      4.243378
  C      -8.238867     -6.296080      5.554482
  C      -9.255646     -7.219999      5.804692
  C      -9.975353     -7.790006      4.752959
  C      -9.649122     -7.400131      3.458939
  F     -10.338811     -7.941195      2.416944
  C      -8.647026     -6.479908      3.182361
  C      -1.627605     -4.941938      6.614736
  C      -2.320366     -5.746381      7.781108
  C      -3.767838     -5.418871      7.784512
  S      -4.786306     -6.028346      6.618669
  C      -4.202264     -4.359832      8.721852
  O      -5.311758     -3.841946      8.765485
  C      -0.104264     -4.936154      6.688686
  C       0.596687     -4.160929      5.749119
  C       1.987976     -4.097801      5.774132
  C       2.718097     -4.810795      6.730561
  C       2.007900     -5.577920      7.643498
  F       2.691936     -6.286980      8.581538
  C       0.617713     -5.657532      7.644485
  H      -3.079836     -1.889225      2.914862
  H      -4.983895     -2.453577      1.556272
  H      -3.973175     -2.817753      0.133139
  H      -4.645324      1.277690      1.285915
  H      -1.836917     -2.609449     -0.571431
  H       0.498676     -2.149565     -1.240545
  H       2.170304     -1.366186      0.456534
  H      -0.901955     -1.443820      3.473928
  H      -6.761343     -4.323955      4.942376
  H      -6.471618     -4.145713      1.996270
  H      -8.159431     -4.040722      2.507234
  H      -5.697502     -1.214856      4.562582
  H      -7.681776     -5.855881      6.383202
  H      -9.497239     -7.495364      6.832402
  H     -10.776716     -8.509502      4.921344
  H      -8.450494     -6.208109      2.144215
  H      -1.954519     -3.906855      6.771380
  H      -2.140724     -6.822656      7.643908
  H      -1.850584     -5.420802      8.722343
  H      -3.396640     -4.043043      9.434284
  H       0.042613     -3.605956      4.990128
  H       2.515373     -3.482604      5.043494
  H       3.806692     -4.776602      6.771390
  H       0.131831     -6.286258      8.389973
  N      -2.752201     -2.974595      5.128748
  N      -2.327518     -1.857067      5.278659
  H      -2.182157     -1.606481      6.295050
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.042318782117
  N      -2.967477     -3.911851      2.455416
  C      -2.711305     -4.874442      1.394734
  C      -2.174785     -6.130126      2.027717
  N      -3.095297     -6.507690      3.131502
  C      -4.306565     -7.163014      2.576783
  C      -5.431605     -6.943745      3.547285
  N      -5.443047     -5.524472      3.873857
  Mo     -3.677834     -4.524182      4.224113
  N      -2.122725     -5.381354      5.329282
  C      -1.468418     -6.617627      4.910401
  C      -2.442540     -7.417319      4.099286
  H      -1.147956     -7.208690      5.784248
  H      -0.545395     -6.390677      4.346079
  H      -3.224955     -7.814435      4.759218
  H      -1.961602     -8.252382      3.562113
  H      -6.377573     -7.265961      3.094846
  H      -5.295136     -7.556833      4.460592
  H      -4.552802     -6.682478      1.621887
  H      -4.089990     -8.228015      2.393205
  H      -1.963456     -4.479883      0.690084
  H      -3.628109     -5.085703      0.809179
  H      -1.184606     -5.928321      2.454608
  H      -2.092318     -6.964783      1.311715
  C      -2.902886     -2.496971      2.032380
  C      -4.042538     -2.191628      1.028717
  C      -4.173844     -0.759533      0.601914
  S      -4.093414     -0.248844     -0.958697
  C      -4.424137      0.269700      1.654419
  O      -4.307224      0.057717      2.855134
  C      -1.510371     -2.142722      1.524826
  C      -1.116342     -2.294473      0.187532
  C       0.197627     -2.018390     -0.200270
  C       1.139321     -1.581098      0.732410
  C       0.717393     -1.403038      2.045584
  F       1.611873     -0.934808      2.962093
  C      -0.579100     -1.669629      2.459541
  C      -6.798921     -4.910437      4.004912
  C      -7.101626     -3.941135      2.821665
  C      -6.933322     -2.488697      3.215582
  S      -7.971991     -1.279391      2.674440
  C      -5.857445     -2.189364      4.057936
  O      -4.913076     -3.070661      4.267136
  C      -7.914080     -5.916167      4.240591
  C      -8.239746     -6.276503      5.554827
  C      -9.258419     -7.196187      5.811744
  C      -9.974556     -7.778230      4.764197
  C      -9.642426     -7.404786      3.466943
  F     -10.328295     -7.957616      2.428597
  C      -8.637923     -6.489184      3.183361
  C      -1.635670     -4.951143      6.627390
  C      -2.321778     -5.752705      7.797374
  C      -3.766886     -5.412150      7.829076
  S      -4.816164     -6.010212      6.681788
  C      -4.176381     -4.362386      8.780886
  O      -5.289726     -3.857298      8.872366
  C      -0.112477     -4.946547      6.689808
  C       0.582258     -4.149803      5.764147
  C       1.974049     -4.087948      5.781037
  C       2.710434     -4.824533      6.714103
  C       2.005921     -5.613557      7.613040
  F       2.696364     -6.346386      8.527751
  C       0.616009     -5.691947      7.622091
  H      -3.080432     -1.885817      2.919049
  H      -4.982885     -2.450956      1.546300
  H      -3.958388     -2.821226      0.134144
  H      -4.686052      1.274388      1.251365
  H      -1.842405     -2.597241     -0.567901
  H       0.492442     -2.136879     -1.244103
  H       2.168199     -1.357790      0.450135
  H      -0.901402     -1.445539      3.477202
  H      -6.764847     -4.308597      4.922249
  H      -6.434926     -4.186086      1.977563
  H      -8.129997     -4.064891      2.462182
  H      -5.718148     -1.211911      4.528493
  H      -7.685114     -5.827264      6.380338
  H      -9.504571     -7.458508      6.841780
  H     -10.777482     -8.494645      4.938037
  H      -8.436669     -6.230575      2.142833
  H      -1.964863     -3.917858      6.786768
  H      -2.156373     -6.830490      7.656244
  H      -1.835482     -5.436988      8.733774
  H      -3.356350     -4.063020      9.484812
  H       0.025641     -3.576209      5.021328
  H       2.496253     -3.455308      5.061663
  H       3.799266     -4.791525      6.747780
  H       0.134576     -6.338614      8.355126
  N      -2.754684     -2.973856      5.149805
  N      -2.328167     -1.855716      5.298289
  H      -2.224807     -1.591630      6.315938
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.043268849164
  N      -2.968925     -3.907209      2.457907
  C      -2.713038     -4.867107      1.395521
  C      -2.172282     -6.122898      2.027337
  N      -3.092070     -6.500191      3.130530
  C      -4.305056     -7.151029      2.576334
  C      -5.422153     -6.945655      3.554971
  N      -5.438797     -5.528072      3.892929
  Mo     -3.682920     -4.524524      4.233179
  N      -2.136554     -5.388715      5.343137
  C      -1.476796     -6.616657      4.917707
  C      -2.445089     -7.413514      4.098100
  H      -1.154201     -7.213009      5.787155
  H      -0.554191     -6.383295      4.354911
  H      -3.231687     -7.812302      4.752152
  H      -1.961164     -8.247231      3.561494
  H      -6.369031     -7.270880      3.106901
  H      -5.276180     -7.561543      4.464304
  H      -4.555397     -6.661246      1.627323
  H      -4.087420     -8.214348      2.382143
  H      -1.966884     -4.470015      0.690574
  H      -3.628670     -5.080758      0.809153
  H      -1.181739     -5.921255      2.453350
  H      -2.091546     -6.957123      1.310589
  C      -2.907136     -2.491129      2.037870
  C      -4.043909     -2.182822      1.029647
  C      -4.175211     -0.751297      0.604962
  S      -4.085362     -0.232374     -0.951085
  C      -4.423534      0.277283      1.661703
  O      -4.310600      0.062164      2.861352
  C      -1.513550     -2.136824      1.527072
  C      -1.125310     -2.286760      0.187544
  C       0.187690     -2.013068     -0.205328
  C       1.134192     -1.580834      0.725173
  C       0.718475     -1.405266      2.040298
  F       1.619881     -0.945034      2.954599
  C      -0.577013     -1.669090      2.458656
  C      -6.794468     -4.914284      3.994037
  C      -7.078661     -3.967651      2.788130
  C      -6.915873     -2.509747      3.157086
  S      -7.930472     -1.301950      2.569987
  C      -5.865727     -2.193059      4.028304
  O      -4.919380     -3.056888      4.283945
  C      -7.910635     -5.918122      4.234227
  C      -8.239003     -6.266374      5.551063
  C      -9.256941     -7.185025      5.814110
  C      -9.970288     -7.777250      4.770433
  C      -9.635799     -7.415458      3.470535
  F     -10.318751     -7.978323      2.435836
  C      -8.631384     -6.501409      3.180685
  C      -1.642821     -4.957495      6.640394
  C      -2.323119     -5.755707      7.815254
  C      -3.763750     -5.398984      7.872238
  S      -4.842395     -5.989172      6.748468
  C      -4.150477     -4.353510      8.833802
  O      -5.253152     -3.827195      8.933449
  C      -0.119907     -4.956322      6.692316
  C       0.569585     -4.139875      5.779994
  C       1.961937     -4.081027      5.788092
  C       2.703157     -4.841385      6.697730
  C       2.003490     -5.650001      7.583140
  F       2.699674     -6.406562      8.473668
  C       0.613758     -5.724743      7.601440
  H      -3.088092     -1.882869      2.925627
  H      -4.985993     -2.441879      1.543977
  H      -3.956900     -2.813193      0.135896
  H      -4.701841      1.277581      1.258070
  H      -1.855091     -2.585591     -0.565741
  H       0.478028     -2.129587     -1.250577
  H       2.162825     -1.359811      0.440113
  H      -0.900921     -1.451106      3.478973
  H      -6.773044     -4.296723      4.900850
  H      -6.399938     -4.229350      1.959166
  H      -8.102233     -4.095515      2.415354
  H      -5.756225     -1.208320      4.491878
  H      -7.686286     -5.809300      6.373609
  H      -9.504845     -7.438226      6.846033
  H     -10.772824     -8.492893      4.949267
  H      -8.427860     -6.253005      2.138154
  H      -1.970470     -3.924582      6.800464
  H      -2.173209     -6.834857      7.670349
  H      -1.820681     -5.450024      8.746836
  H      -3.304891     -4.024100      9.493362
  H       0.010574     -3.548437      5.053430
  H       2.479826     -3.432202      5.080062
  H       3.792294     -4.811549      6.724066
  H       0.134801     -6.386336      8.322855
  N      -2.760781     -2.971815      5.167697
  N      -2.328241     -1.855621      5.315952
  H      -2.266082     -1.576977      6.333461
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.044166014621
  N      -2.976964     -3.900450      2.461595
  C      -2.718519     -4.856885      1.397414
  C      -2.169801     -6.111733      2.027663
  N      -3.089570     -6.492438      3.128617
  C      -4.301796     -7.142947      2.572835
  C      -5.413034     -6.949759      3.558663
  N      -5.433234     -5.532936      3.902779
  Mo     -3.691101     -4.526332      4.240124
  N      -2.154910     -5.391584      5.354058
  C      -1.489631     -6.615973      4.927397
  C      -2.448098     -7.410651      4.094436
  H      -1.172264     -7.217241      5.795201
  H      -0.562971     -6.379146      4.372644
  H      -3.238986     -7.815800      4.739103
  H      -1.957758     -8.239647      3.556618
  H      -6.359975     -7.279124      3.114031
  H      -5.261778     -7.565229      4.466687
  H      -4.556522     -6.647042      1.628525
  H      -4.081795     -8.204561      2.370135
  H      -1.974389     -4.455366      0.692819
  H      -3.631075     -5.074960      0.808166
  H      -1.179970     -5.906009      2.453581
  H      -2.086245     -6.945219      1.310410
  C      -2.913410     -2.484333      2.041502
  C      -4.047833     -2.171429      1.030331
  C      -4.176120     -0.740622      0.606953
  S      -4.086305     -0.217522     -0.947558
  C      -4.406811      0.289405      1.667605
  O      -4.281595      0.072588      2.865542
  C      -1.518469     -2.133730      1.527715
  C      -1.133951     -2.280947      0.186461
  C       0.178945     -2.010187     -0.208593
  C       1.129835     -1.584680      0.721158
  C       0.719254     -1.412935      2.038130
  F       1.626207     -0.963343      2.952334
  C      -0.576493     -1.673205      2.457586
  C      -6.789080     -4.918997      3.979081
  C      -7.057616     -3.994610      2.752425
  C      -6.896540     -2.532459      3.098628
  S      -7.886471     -1.328119      2.463305
  C      -5.875190     -2.201059      4.000130
  O      -4.928830     -3.046122      4.308330
  C      -7.906933     -5.920431      4.225333
  C      -8.229119     -6.262763      5.545380
  C      -9.244998     -7.181099      5.817476
  C      -9.962911     -7.778184      4.779625
  C      -9.634547     -7.422188      3.476598
  F     -10.321600     -7.990312      2.447661
  C      -8.631679     -6.508966      3.177826
  C      -1.650918     -4.957963      6.649986
  C      -2.325146     -5.750312      7.832075
  C      -3.760342     -5.377683      7.915823
  S      -4.866039     -5.963471      6.817831
  C      -4.120513     -4.328540      8.883130
  O      -5.227582     -3.823307      9.029680
  C      -0.128079     -4.962299      6.691598
  C       0.558376     -4.128493      5.792499
  C       1.951113     -4.073580      5.793565
  C       2.695092     -4.856201      6.681866
  C       1.998444     -5.682074      7.553595
  F       2.698257     -6.460657      8.421895
  C       0.608711     -5.752162      7.579508
  H      -3.097292     -1.876634      2.928917
  H      -4.990210     -2.427014      1.545508
  H      -3.964506     -2.803597      0.137507
  H      -4.701571      1.286117      1.266536
  H      -1.865738     -2.574581     -0.566838
  H       0.466085     -2.123930     -1.255035
  H       2.158844     -1.366574      0.434858
  H      -0.901681     -1.462560      3.479871
  H      -6.778772     -4.287747      4.876137
  H      -6.370359     -4.273278      1.936550
  H      -8.077017     -4.126111      2.368798
  H      -5.801385     -1.209209      4.455934
  H      -7.672340     -5.802319      6.363515
  H      -9.487504     -7.430204      6.851711
  H     -10.764083     -8.493628      4.965509
  H      -8.432640     -6.266622      2.132951
  H      -1.973777     -3.924209      6.809074
  H      -2.191263     -6.830949      7.684389
  H      -1.804231     -5.452596      8.756340
  H      -3.265397     -4.008541      9.535652
  H      -0.002010     -3.519961      5.081318
  H       2.466281     -3.409776      5.097535
  H       3.784511     -4.830201      6.702627
  H       0.130616     -6.426124      8.290071
  N      -2.768864     -2.969975      5.175093
  N      -2.325400     -1.858179      5.325049
  H      -2.301709     -1.565006      6.340615
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.045145259165
  N      -2.977809     -3.898787      2.467847
  C      -2.717033     -4.851433      1.402551
  C      -2.165216     -6.104531      2.033810
  N      -3.086629     -6.486620      3.131906
  C      -4.298528     -7.136757      2.575086
  C      -5.409352     -6.953341      3.567422
  N      -5.433707     -5.536713      3.909808
  Mo     -3.690684     -4.526436      4.244719
  N      -2.165194     -5.397185      5.364668
  C      -1.494510     -6.616869      4.935437
  C      -2.449312     -7.410597      4.096199
  H      -1.175941     -7.219987      5.801494
  H      -0.566041     -6.382263      4.381914
  H      -3.242609     -7.817965      4.736083
  H      -1.956496     -8.236813      3.556944
  H      -6.354560     -7.288164      3.121871
  H      -5.260994     -7.568056      4.475828
  H      -4.558041     -6.635501      1.635357
  H      -4.078492     -8.197134      2.363953
  H      -1.970651     -4.450245      0.699858
  H      -3.624957     -5.069231      0.806124
  H      -1.177638     -5.890848      2.461037
  H      -2.075068     -6.939463      1.319166
  C      -2.916999     -2.482257      2.046790
  C      -4.048757     -2.174007      1.030809
  C      -4.192882     -0.741191      0.620572
  S      -4.098334     -0.209095     -0.932686
  C      -4.470243      0.273864      1.680486
  O      -4.334844      0.061245      2.879516
  C      -1.521749     -2.129392      1.533128
  C      -1.139833     -2.269218      0.189830
  C       0.172454     -1.998935     -0.206844
  C       1.127756     -1.581842      0.722642
  C       0.721902     -1.417816      2.041741
  F       1.632344     -0.978225      2.957176
  C      -0.574050     -1.677145      2.461686
  C      -6.784937     -4.915038      3.963845
  C      -7.037901     -4.009198      2.719357
  C      -6.869238     -2.541167      3.039369
  S      -7.834176     -1.346334      2.347985
  C      -5.870954     -2.196887      3.963453
  O      -4.934547     -3.032925      4.317259
  C      -7.906016     -5.913520      4.214645
  C      -8.224620     -6.249066      5.537485
  C      -9.239153     -7.166633      5.817415
  C      -9.959230     -7.769367      4.784279
  C      -9.634108     -7.420353      3.478600
  F     -10.323046     -7.994415      2.454551
  C      -8.632072     -6.508333      3.172301
  C      -1.652636     -4.960048      6.658951
  C      -2.323661     -5.753930      7.841905
  C      -3.751290     -5.360113      7.943633
  S      -4.883453     -5.933124      6.872536
  C      -4.083249     -4.303119      8.918601
  O      -5.185544     -3.798037      9.088509
  C      -0.129683     -4.969833      6.695359
  C       0.554428     -4.120493      5.808514
  C       1.947393     -4.071603      5.801102
  C       2.692821     -4.875511      6.669117
  C       1.998672     -5.715371      7.529126
  F       2.701400     -6.514442      8.376035
  C       0.608824     -5.779672      7.563255
  H      -3.111828     -1.874232      2.931497
  H      -4.988678     -2.449217      1.540000
  H      -3.957322     -2.796582      0.132038
  H      -4.772357      1.268144      1.279683
  H      -1.872333     -2.555886     -0.565369
  H       0.455715     -2.106646     -1.254975
  H       2.156932     -1.364134      0.436282
  H      -0.893871     -1.470520      3.488060
  H      -6.786263     -4.270185      4.851197
  H      -6.348399     -4.308482      1.912971
  H      -8.055294     -4.140823      2.330292
  H      -5.827122     -1.196083      4.403795
  H      -7.667246     -5.783233      6.352459
  H      -9.478870     -7.410472      6.853546
  H     -10.759587     -8.484144      4.976249
  H      -8.435018     -6.273772      2.125297
  H      -1.967884     -3.923844      6.815800
  H      -2.206733     -6.834401      7.681537
  H      -1.787438     -5.471919      8.762605
  H      -3.216230     -3.979617      9.553445
  H      -0.008472     -3.496107      5.113318
  H       2.460984     -3.396024      5.115319
  H       3.782534     -4.855649      6.683757
  H       0.130018     -6.463623      8.263764
  N      -2.769699     -2.974544      5.178926
  N      -2.316150     -1.869950      5.340788
  H      -2.333396     -1.567995      6.354319
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.046326367939
  N      -2.995425     -3.889203      2.480167
  C      -2.733681     -4.838733      1.412938
  C      -2.172001     -6.089115      2.042306
  N      -3.092230     -6.478564      3.138445
  C      -4.301114     -7.134742      2.577706
  C      -5.414028     -6.954259      3.570848
  N      -5.438502     -5.537867      3.910820
  Mo     -3.697911     -4.525966      4.253754
  N      -2.177319     -5.396261      5.373190
  C      -1.504067     -6.617595      4.945482
  C      -2.453087     -7.409073      4.096557
  H      -1.195596     -7.223765      5.813168
  H      -0.568622     -6.386658      4.402228
  H      -3.244830     -7.828204      4.730060
  H      -1.954535     -8.226224      3.549687
  H      -6.358251     -7.290542      3.122507
  H      -5.273111     -7.568164      4.480392
  H      -4.564392     -6.634622      1.638880
  H      -4.078390     -8.193977      2.364250
  H      -1.990301     -4.433950      0.708952
  H      -3.639158     -5.060311      0.814302
  H      -1.187003     -5.864366      2.470442
  H      -2.072823     -6.924172      1.329186
  C      -2.922809     -2.472943      2.054605
  C      -4.052235     -2.167496      1.036058
  C      -4.195308     -0.738026      0.613443
  S      -4.106919     -0.228743     -0.950459
  C      -4.457963      0.291249      1.658883
  O      -4.291169      0.101798      2.859443
  C      -1.528234     -2.126635      1.538888
  C      -1.152051     -2.254832      0.192885
  C       0.160104     -1.988319     -0.205968
  C       1.122972     -1.587221      0.722471
  C       0.724899     -1.435129      2.045577
  F       1.641143     -1.012630      2.962118
  C      -0.571652     -1.689600      2.466577
  C      -6.791322     -4.917650      3.955837
  C      -7.036903     -4.014996      2.708933
  C      -6.863258     -2.547567      3.030787
  S      -7.807632     -1.353490      2.307341
  C      -5.888319     -2.203406      3.979446
  O      -4.956353     -3.026407      4.372556
  C      -7.910236     -5.922215      4.200268
  C      -8.226929     -6.265140      5.522096
  C      -9.234892     -7.190796      5.798795
  C      -9.950451     -7.794583      4.762854
  C      -9.627508     -7.438200      3.458843
  F     -10.312118     -8.013095      2.432450
  C      -8.631520     -6.518155      3.155980
  C      -1.650946     -4.953360      6.662833
  C      -2.315582     -5.739553      7.854294
  C      -3.737441     -5.333102      7.971372
  S      -4.887337     -5.906904      6.923056
  C      -4.042309     -4.257296      8.941718
  O      -5.140358     -3.749545      9.127752
  C      -0.127113     -4.970229      6.694676
  C       0.562009     -4.123385      5.809239
  C       1.955470     -4.086625      5.799449
  C       2.695392     -4.898946      6.664340
  C       1.996651     -5.735803      7.522683
  F       2.694592     -6.542920      8.365919
  C       0.606470     -5.788857      7.558669
  H      -3.119296     -1.858300      2.934334
  H      -4.990094     -2.438112      1.550957
  H      -3.969290     -2.797157      0.141390
  H      -4.768463      1.278892      1.249558
  H      -1.887534     -2.529337     -0.564012
  H       0.437379     -2.086752     -1.256638
  H       2.152357     -1.372958      0.434169
  H      -0.882844     -1.493133      3.496340
  H      -6.805348     -4.272056      4.842506
  H      -6.347498     -4.319111      1.904099
  H      -8.052449     -4.144391      2.315075
  H      -5.879027     -1.199743      4.416176
  H      -7.675547     -5.796983      6.339928
  H      -9.473378     -7.440057      6.833860
  H     -10.745949     -8.515493      4.951984
  H      -8.435100     -6.280850      2.109533
  H      -1.956430     -3.914101      6.815768
  H      -2.210911     -6.821126      7.692252
  H      -1.762866     -5.460078      8.765968
  H      -3.161543     -3.921654      9.549696
  H       0.002288     -3.493590      5.116335
  H       2.473792     -3.413581      5.115345
  H       3.785277     -4.888553      6.677962
  H       0.121777     -6.469766      8.257977
  N      -2.771898     -2.980435      5.162318
  N      -2.291292     -1.891484      5.341008
  H      -2.325256     -1.580434      6.350850
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.047634973693
  N      -2.999388     -3.889178      2.488097
  C      -2.738925     -4.837661      1.419075
  C      -2.170838     -6.083878      2.048544
  N      -3.090260     -6.477014      3.143886
  C      -4.295118     -7.140522      2.579446
  C      -5.412573     -6.960247      3.569892
  N      -5.439835     -5.543192      3.907291
  Mo     -3.696126     -4.527507      4.255142
  N      -2.184871     -5.397514      5.381754
  C      -1.506011     -6.617938      4.954799
  C      -2.449718     -7.409025      4.101392
  H      -1.202456     -7.224124      5.824432
  H      -0.567409     -6.384512      4.418582
  H      -3.240539     -7.834464      4.731903
  H      -1.947330     -8.221157      3.551016
  H      -6.354216     -7.299038      3.117762
  H      -5.275304     -7.574505      4.479878
  H      -4.561834     -6.642176      1.640586
  H      -4.066627     -8.198057      2.365551
  H      -1.998169     -4.430435      0.713490
  H      -3.644241     -5.061990      0.821472
  H      -1.188484     -5.849782      2.478367
  H      -2.063674     -6.919742      1.337690
  C      -2.920340     -2.473376      2.059194
  C      -4.056304     -2.176632      1.047781
  C      -4.229122     -0.746774      0.637794
  S      -4.166696     -0.230105     -0.926890
  C      -4.482162      0.271900      1.691503
  O      -4.262402      0.085742      2.884897
  C      -1.528722     -2.126458      1.542229
  C      -1.156815     -2.243853      0.194452
  C       0.154683     -1.976841     -0.206396
  C       1.122092     -1.586046      0.720899
  C       0.728832     -1.445460      2.047322
  F       1.647206     -1.031656      2.964782
  C      -0.566937     -1.700259      2.470101
  C      -6.793229     -4.921349      3.942597
  C      -7.027699     -4.023853      2.690337
  C      -6.838252     -2.554217      3.001393
  S      -7.760937     -1.362599      2.245234
  C      -5.886061     -2.207157      3.971465
  O      -4.968268     -3.022876      4.407163
  C      -7.915919     -5.922315      4.186359
  C      -8.231297     -6.267681      5.508022
  C      -9.241349     -7.190844      5.784509
  C      -9.961243     -7.789478      4.748239
  C      -9.640363     -7.429893      3.444841
  F     -10.329412     -7.999112      2.418088
  C      -8.641724     -6.512472      3.142338
  C      -1.651549     -4.947466      6.666447
  C      -2.312496     -5.727276      7.863288
  C      -3.730787     -5.311288      7.987260
  S      -4.893842     -5.880941      6.953001
  C      -4.011426     -4.220782      8.954179
  O      -5.102678     -3.701555      9.148901
  C      -0.126437     -4.966831      6.694009
  C       0.563347     -4.117417      5.812021
  C       1.956823     -4.085827      5.799328
  C       2.695943     -4.905308      6.657791
  C       1.996733     -5.744829      7.512981
  F       2.693726     -6.558464      8.350781
  C       0.606475     -5.793532      7.551350
  H      -3.114458     -1.854863      2.937758
  H      -4.985547     -2.466388      1.567649
  H      -3.973210     -2.797397      0.147084
  H      -4.821726      1.256409      1.299101
  H      -1.894039     -2.511854     -0.563132
  H       0.427401     -2.067157     -1.259026
  H       2.150745     -1.371218      0.430582
  H      -0.867068     -1.512219      3.503633
  H      -6.813338     -4.271434      4.825829
  H      -6.342604     -4.341637      1.886678
  H      -8.043894     -4.145443      2.295952
  H      -5.896987     -1.198359      4.398008
  H      -7.678661     -5.802713      6.326800
  H      -9.478455     -7.442347      6.819294
  H     -10.758673     -8.508281      4.937067
  H      -8.447100     -6.273365      2.095956
  H      -1.951025     -3.906274      6.816381
  H      -2.216149     -6.809383      7.698960
  H      -1.750032     -5.450377      8.769356
  H      -3.116756     -3.883202      9.539106
  H       0.003304     -3.481557      5.124855
  H       2.476542     -3.411055      5.118126
  H       3.785881     -4.898929      6.669359
  H       0.120840     -6.477132      8.247074
  N      -2.768607     -2.991512      5.134347
  N      -2.264739     -1.918159      5.337710
  H      -2.321778     -1.602744      6.343565
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.049175883510
  N      -3.001491     -3.886269      2.495496
  C      -2.746875     -4.834980      1.422456
  C      -2.175699     -6.080094      2.048776
  N      -3.092286     -6.474890      3.146072
  C      -4.294787     -7.145330      2.582154
  C      -5.413715     -6.963017      3.571197
  N      -5.441982     -5.545832      3.908144
  Mo     -3.692087     -4.524842      4.254186
  N      -2.190053     -5.396272      5.387816
  C      -1.508064     -6.615887      4.958534
  C      -2.449229     -7.405202      4.104438
  H      -1.206983     -7.221546      5.829498
  H      -0.569352     -6.374893      4.426932
  H      -3.239221     -7.833150      4.734882
  H      -1.946123     -8.215458      3.551788
  H      -6.355053     -7.302169      3.119052
  H      -5.271819     -7.579624      4.479569
  H      -4.566223     -6.648873      1.643192
  H      -4.059017     -8.200835      2.368734
  H      -2.010019     -4.424486      0.714579
  H      -3.656059     -5.058813      0.831151
  H      -1.193823     -5.843310      2.478791
  H      -2.066301     -6.915108      1.337301
  C      -2.913362     -2.471254      2.064253
  C      -4.051704     -2.188257      1.054273
  C      -4.259826     -0.762985      0.642838
  S      -4.220545     -0.252512     -0.925115
  C      -4.525414      0.253363      1.693854
  O      -4.266006      0.085950      2.882184
  C      -1.521886     -2.124366      1.551904
  C      -1.150560     -2.232985      0.203962
  C       0.160996     -1.963650     -0.196337
  C       1.128786     -1.578678      0.731792
  C       0.735481     -1.447435      2.059994
  F       1.653096     -1.037262      2.979183
  C      -0.559346     -1.705234      2.483547
  C      -6.796661     -4.925052      3.938245
  C      -7.020144     -4.028667      2.684003
  C      -6.811503     -2.557439      2.985470
  S      -7.704408     -1.362463      2.199532
  C      -5.879355     -2.208277      3.973520
  O      -4.978039     -3.019085      4.446767
  C      -7.920840     -5.922731      4.180871
  C      -8.236696     -6.271502      5.501423
  C      -9.249147     -7.192330      5.775298
  C      -9.971480     -7.785901      4.737495
  C      -9.649820     -7.423338      3.435334
  F     -10.340750     -7.987474      2.406661
  C      -8.648302     -6.508231      3.135351
  C      -1.652170     -4.941273      6.667174
  C      -2.308596     -5.716840      7.868429
  C      -3.726298     -5.296312      7.994728
  S      -4.895981     -5.859082      6.963633
  C      -3.989234     -4.199003      8.960696
  O      -5.072182     -3.663099      9.158529
  C      -0.125568     -4.961902      6.690074
  C       0.566804     -4.114979      5.808826
  C       1.960590     -4.092126      5.793908
  C       2.697390     -4.916291      6.649046
  C       1.995282     -5.753227      7.504468
  F       2.688641     -6.571638      8.340659
  C       0.605091     -5.794587      7.544378
  H      -3.103908     -1.848778      2.941555
  H      -4.975530     -2.493861      1.574224
  H      -3.960089     -2.806476      0.152845
  H      -4.908581      1.223980      1.307690
  H      -1.888383     -2.497301     -0.554373
  H       0.432474     -2.047480     -1.249849
  H       2.156663     -1.361593      0.440892
  H      -0.848868     -1.524353      3.519882
  H      -6.817790     -4.273395      4.819964
  H      -6.340334     -4.359007      1.880416
  H      -8.038051     -4.137974      2.290075
  H      -5.896378     -1.195420      4.391749
  H      -7.683442     -5.810473      6.321896
  H      -9.486638     -7.446491      6.809308
  H     -10.770893     -8.502942      4.924284
  H      -8.452974     -6.266647      2.089695
  H      -1.948664     -3.899322      6.817328
  H      -2.216140     -6.799241      7.702420
  H      -1.741340     -5.441416      8.771293
  H      -3.080958     -3.869516      9.528055
  H       0.008682     -3.474471      5.124572
  H       2.484196     -3.420782      5.112601
  H       3.787311     -4.915737      6.658106
  H       0.118550     -6.478656      8.238827
  N      -2.764649     -3.000510      5.097517
  N      -2.241393     -1.942767      5.334736
  H      -2.325628     -1.627766      6.336420
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.050747643361
  N      -3.001621     -3.888316      2.499048
  C      -2.754935     -4.838636      1.421786
  C      -2.181005     -6.084279      2.044700
  N      -3.093059     -6.477806      3.146179
  C      -4.295910     -7.152458      2.586829
  C      -5.413914     -6.968239      3.575534
  N      -5.442657     -5.551247      3.913999
  Mo     -3.686755     -4.524442      4.253566
  N      -2.192705     -5.397166      5.395069
  C      -1.509202     -6.615586      4.962480
  C      -2.447206     -7.403751      4.106920
  H      -1.209879     -7.220967      5.834209
  H      -0.571232     -6.365632      4.434528
  H      -3.237034     -7.832515      4.737354
  H      -1.943064     -8.213965      3.554587
  H      -6.355904     -7.306958      3.125281
  H      -5.263980     -7.587120      4.481675
  H      -4.570323     -6.657145      1.647665
  H      -4.054072     -8.206664      2.374437
  H      -2.023534     -4.424751      0.710586
  H      -3.670023     -5.061980      0.840452
  H      -1.197549     -5.849320      2.472443
  H      -2.074283     -6.918034      1.331281
  C      -2.905958     -2.472634      2.069209
  C      -4.046259     -2.197187      1.061094
  C      -4.291508     -0.775657      0.656738
  S      -4.275132     -0.256743     -0.907546
  C      -4.568755      0.230494      1.716660
  O      -4.269721      0.072469      2.896490
  C      -1.513862     -2.123853      1.561115
  C      -1.144631     -2.224409      0.212539
  C       0.165934     -1.950501     -0.189386
  C       1.133497     -1.567916      0.739169
  C       0.740470     -1.444889      2.068666
  F       1.658552     -1.034955      2.987942
  C      -0.552034     -1.708218      2.495846
  C      -6.796859     -4.929384      3.936220
  C      -7.002973     -4.038660      2.675793
  C      -6.772612     -2.566210      2.958963
  S      -7.623344     -1.365766      2.136362
  C      -5.865001     -2.211078      3.968548
  O      -4.985743     -3.016939      4.485923
  C      -7.924791     -5.920064      4.177778
  C      -8.245664     -6.267899      5.497157
  C      -9.263416     -7.183468      5.767723
  C      -9.986643     -7.772960      4.728094
  C      -9.659727     -7.411639      3.426960
  F     -10.350900     -7.971883      2.396034
  C      -8.652479     -6.501899      3.129965
  C      -1.653466     -4.935574      6.668749
  C      -2.305862     -5.706632      7.875314
  C      -3.724339     -5.283720      8.000943
  S      -4.895594     -5.841908      6.967495
  C      -3.979940     -4.185290      8.964506
  O      -5.056644     -3.637494      9.164003
  C      -0.125933     -4.955571      6.686172
  C       0.565323     -4.110383      5.803562
  C       1.959249     -4.092202      5.783820
  C       2.697564     -4.918350      6.635011
  C       1.995775     -5.753703      7.493098
  F       2.689129     -6.574270      8.327132
  C       0.605838     -5.791070      7.537404
  H      -3.092143     -1.850823      2.947873
  H      -4.966087     -2.520150      1.577327
  H      -3.942519     -2.808573      0.156502
  H      -4.999214      1.186821      1.345098
  H      -1.884531     -2.486938     -0.544345
  H       0.435686     -2.028420     -1.243784
  H       2.159844     -1.346509      0.446558
  H      -0.831504     -1.533391      3.535316
  H      -6.816928     -4.273404      4.814743
  H      -6.326032     -4.386759      1.877231
  H      -8.021756     -4.132925      2.278906
  H      -5.883465     -1.193962      4.377368
  H      -7.692215     -5.809932      6.319178
  H      -9.504815     -7.437029      6.800993
  H     -10.790232     -8.485890      4.912472
  H      -8.452501     -6.260560      2.085169
  H      -1.950090     -3.893670      6.818331
  H      -2.214999     -6.789555      7.711145
  H      -1.738061     -5.431046      8.777299
  H      -3.062982     -3.867497      9.524914
  H       0.007191     -3.466838      5.122459
  H       2.483398     -3.422933      5.100637
  H       3.787447     -4.920218      6.639204
  H       0.121964     -6.475885      8.233010
  N      -2.756903     -3.007859      5.059581
  N      -2.218582     -1.964898      5.332430
  H      -2.334352     -1.653588      6.330223
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.052310813445
  N      -3.003119     -3.888400      2.496147
  C      -2.765253     -4.840228      1.414818
  C      -2.189822     -6.089001      2.033448
  N      -3.096394     -6.480073      3.139692
  C      -4.302549     -7.154827      2.589082
  C      -5.415703     -6.970052      3.582509
  N      -5.443580     -5.554163      3.924166
  Mo     -3.681253     -4.520543      4.250591
  N      -2.193975     -5.397274      5.398079
  C      -1.511267     -6.613833      4.959379
  C      -2.447864     -7.401232      4.102123
  H      -1.211520     -7.220476      5.829984
  H      -0.574839     -6.356452      4.432460
  H      -3.237915     -7.829288      4.732980
  H      -1.943025     -8.212956      3.552046
  H      -6.360121     -7.307632      3.137254
  H      -5.256039     -7.591407      4.485715
  H      -4.579697     -6.659379      1.650518
  H      -4.058753     -8.208880      2.376658
  H      -2.039150     -4.423729      0.700170
  H      -3.686840     -5.061461      0.844061
  H      -1.203227     -5.859310      2.456861
  H      -2.089358     -6.920628      1.316507
  C      -2.898743     -2.472305      2.068818
  C      -4.030474     -2.201832      1.050648
  C      -4.309609     -0.784610      0.653888
  S      -4.303101     -0.252683     -0.903883
  C      -4.613265      0.208094      1.723768
  O      -4.283340      0.061265      2.896466
  C      -1.501058     -2.123968      1.571816
  C      -1.128041     -2.221165      0.224166
  C       0.182454     -1.942433     -0.175455
  C       1.145258     -1.556945      0.756685
  C       0.747274     -1.437749      2.084744
  F       1.663246     -1.024721      3.006015
  C      -0.544054     -1.707403      2.512299
  C      -6.796457     -4.930800      3.943365
  C      -6.992433     -4.044922      2.678848
  C      -6.740827     -2.572671      2.942638
  S      -7.548436     -1.366330      2.085842
  C      -5.851045     -2.210311      3.967256
  O      -4.993985     -3.013037      4.524777
  C      -7.925221     -5.917555      4.185261
  C      -8.244864     -6.268383      5.503937
  C      -9.264552     -7.182076      5.773033
  C      -9.991056     -7.766758      4.733118
  C      -9.664963     -7.402923      3.432383
  F     -10.358915     -7.958807      2.400946
  C      -8.655623     -6.495222      3.136503
  C      -1.655500     -4.930879      6.667345
  C      -2.306177     -5.701060      7.876984
  C      -3.726018     -5.276611      7.998444
  S      -4.893113     -5.829645      6.957144
  C      -3.985591     -4.180784      8.959329
  O      -5.059065     -3.627121      9.154889
  C      -0.127617     -4.950750      6.682702
  C       0.563248     -4.108058      5.798165
  C       1.957346     -4.094478      5.774255
  C       2.696335     -4.922055      6.623061
  C       1.994064     -5.754629      7.484261
  F       2.686974     -6.576493      8.317240
  C       0.604356     -5.787793      7.532318
  H      -3.088990     -1.852190      2.947016
  H      -4.951587     -2.543458      1.551358
  H      -3.903689     -2.804866      0.143396
  H      -5.092243      1.145064      1.362771
  H      -1.867156     -2.484690     -0.532954
  H       0.454966     -2.017856     -1.229244
  H       2.171061     -1.330736      0.466181
  H      -0.818045     -1.534569      3.553499
  H      -6.813059     -4.272253      4.819900
  H      -6.322469     -4.409446      1.881723
  H      -8.014101     -4.124051      2.284147
  H      -5.866372     -1.189432      4.366820
  H      -7.688408     -5.813983      6.325934
  H      -9.505061     -7.438162      6.805909
  H     -10.796174     -8.478116      4.916639
  H      -8.455423     -6.251044      2.092484
  H      -1.953464     -3.889187      6.816045
  H      -2.215502     -6.784087      7.714134
  H      -1.741869     -5.426471      8.781255
  H      -3.068024     -3.874202      9.526319
  H       0.006252     -3.462095      5.118936
  H       2.482082     -3.427909      5.088593
  H       3.786137     -4.926400      6.622887
  H       0.122597     -6.472077      8.230061
  N      -2.750490     -3.008509      5.024063
  N      -2.207098     -1.977066      5.333688
  H      -2.362703     -1.671808      6.326887
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.053891748248
  N      -3.007986     -3.893150      2.493804
  C      -2.778801     -4.846464      1.410234
  C      -2.198157     -6.097454      2.025015
  N      -3.097308     -6.486777      3.136623
  C      -4.308251     -7.159580      2.596546
  C      -5.415243     -6.973907      3.596335
  N      -5.440054     -5.559101      3.941127
  Mo     -3.675468     -4.519721      4.254409
  N      -2.193593     -5.399889      5.404755
  C      -1.511285     -6.614019      4.960046
  C      -2.445467     -7.403045      4.099924
  H      -1.209658     -7.223069      5.828300
  H      -0.576237     -6.351818      4.432708
  H      -3.235023     -7.831925      4.730674
  H      -1.937555     -8.215728      3.553785
  H      -6.362531     -7.309529      3.155733
  H      -5.251054     -7.596051      4.498182
  H      -4.587277     -6.664475      1.658452
  H      -4.067309     -8.214977      2.384461
  H      -2.059748     -4.428228      0.690010
  H      -3.706434     -5.068441      0.850444
  H      -1.207661     -5.871174      2.441033
  H      -2.104490     -6.927151      1.304711
  C      -2.898913     -2.476275      2.068697
  C      -4.025730     -2.205473      1.044932
  C      -4.334515     -0.790471      0.663344
  S      -4.348061     -0.240439     -0.885801
  C      -4.650629      0.188413      1.748260
  O      -4.274924      0.055317      2.908807
  C      -1.497592     -2.127386      1.577826
  C      -1.122744     -2.221509      0.230090
  C       0.186543     -1.937264     -0.169176
  C       1.145924     -1.547614      0.765365
  C       0.745296     -1.431346      2.091995
  F       1.660465     -1.014764      3.014125
  C      -0.544431     -1.707963      2.521070
  C      -6.789698     -4.929027      3.949182
  C      -6.967070     -4.051455      2.676641
  C      -6.692706     -2.580800      2.919648
  S      -7.447367     -1.370881      2.018636
  C      -5.828936     -2.211589      3.965353
  O      -5.000888     -3.013147      4.569132
  C      -7.923654     -5.910455      4.185611
  C      -8.250625     -6.260378      5.502757
  C      -9.274774     -7.170702      5.766789
  C      -9.998369     -7.752647      4.723587
  C      -9.664864     -7.390055      3.424218
  F     -10.355774     -7.943785      2.389817
  C      -8.650950     -6.485929      3.133133
  C      -1.654203     -4.928482      6.670075
  C      -2.303376     -5.697286      7.883364
  C      -3.723220     -5.270752      8.002869
  S      -4.885799     -5.821316      6.956277
  C      -3.991131     -4.176646      8.960406
  O      -5.064854     -3.624061      9.150343
  C      -0.126679     -4.948589      6.682767
  C       0.559834     -4.106033      5.794701
  C       1.953739     -4.092557      5.762968
  C       2.697065     -4.920464      6.607954
  C       1.998558     -5.752458      7.473398
  F       2.695622     -6.574066      8.303031
  C       0.609017     -5.785319      7.528837
  H      -3.094339     -1.859414      2.946744
  H      -4.946034     -2.566267      1.533468
  H      -3.882667     -2.797128      0.132556
  H      -5.175792      1.105146      1.400494
  H      -1.861439     -2.486569     -0.526663
  H       0.460466     -2.010536     -1.222673
  H       2.170912     -1.315824      0.476341
  H      -0.814486     -1.535876      3.564238
  H      -6.808125     -4.266118      4.822070
  H      -6.301432     -4.436267      1.885310
  H      -7.989197     -4.114777      2.278669
  H      -5.845098     -1.186210      4.352550
  H      -7.695896     -5.807360      6.326726
  H      -9.521039     -7.426156      6.798505
  H     -10.806765     -8.461276      4.903267
  H      -8.443813     -6.242471      2.090373
  H      -1.952989     -3.886723      6.816232
  H      -2.213740     -6.780529      7.723125
  H      -1.741253     -5.422715      8.789175
  H      -3.078778     -3.873402      9.539237
  H       0.000822     -3.458766      5.118736
  H       2.474365     -3.425911      5.073716
  H       3.786824     -4.924563      6.601340
  H       0.131792     -6.469581      8.229913
  N      -2.742418     -3.007590      4.999853
  N      -2.199853     -1.984013      5.339026
  H      -2.395705     -1.685204      6.327044
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.055509100748
  N      -3.011272     -3.895265      2.477818
  C      -2.792998     -4.851904      1.394722
  C      -2.211410     -6.109491      2.005535
  N      -3.102683     -6.494668      3.122947
  C      -4.322996     -7.157320      2.598962
  C      -5.417643     -6.967445      3.611610
  N      -5.434761     -5.554647      3.960221
  Mo     -3.666375     -4.511107      4.252114
  N      -2.190444     -5.402259      5.401583
  C      -1.513425     -6.614358      4.948928
  C      -2.449364     -7.405569      4.087184
  H      -1.207341     -7.228035      5.812408
  H      -0.580498     -6.352569      4.416474
  H      -3.239228     -7.831475      4.719251
  H      -1.939442     -8.222841      3.549415
  H      -6.371081     -7.298706      3.180857
  H      -5.249207     -7.589667      4.512401
  H      -4.603207     -6.662464      1.661453
  H      -4.095371     -8.216927      2.387925
  H      -2.079962     -4.436261      0.667614
  H      -3.727852     -5.071801      0.846665
  H      -1.214702     -5.892087      2.410832
  H      -2.130538     -6.936355      1.280023
  C      -2.895267     -2.477556      2.053658
  C      -4.000018     -2.205004      1.006610
  C      -4.333956     -0.791241      0.644192
  S      -4.345538     -0.213763     -0.892011
  C      -4.674279      0.170712      1.746054
  O      -4.259097      0.054234      2.895458
  C      -1.484336     -2.130868      1.580889
  C      -1.096200     -2.229154      0.236202
  C       0.214134     -1.940375     -0.154197
  C       1.162000     -1.539716      0.788786
  C       0.748308     -1.419118      2.109140
  F       1.655983     -0.993992      3.037218
  C      -0.543087     -1.702007      2.531423
  C      -6.781921     -4.921146      3.971194
  C      -6.966253     -4.043814      2.701025
  C      -6.676432     -2.577239      2.931382
  S      -7.405947     -1.363259      2.009694
  C      -5.815025     -2.203878      3.977758
  O      -5.001771     -3.007886      4.608813
  C      -7.913606     -5.906422      4.204774
  C      -8.232299     -6.267373      5.521069
  C      -9.253089     -7.182420      5.783561
  C      -9.980764     -7.757510      4.739961
  C      -9.655371     -7.384279      3.441179
  F     -10.350706     -7.931966      2.407112
  C      -8.645230     -6.475580      3.151518
  C      -1.655372     -4.929426      6.666320
  C      -2.311388     -5.701435      7.876929
  C      -3.732334     -5.274269      7.982885
  S      -4.878679     -5.820704      6.918431
  C      -4.027769     -4.185712      8.936242
  O      -5.107308     -3.641563      9.104568
  C      -0.129238     -4.950270      6.685016
  C       0.554058     -4.108315      5.792953
  C       1.947620     -4.092057      5.756183
  C       2.694066     -4.917640      6.601790
  C       1.998478     -5.747746      7.471599
  F       2.699345     -6.565851      8.301373
  C       0.608768     -5.782883      7.531444
  H      -3.110116     -1.862876      2.927057
  H      -4.924996     -2.590391      1.464746
  H      -3.824248     -2.780172      0.089061
  H      -5.238986      1.065166      1.403617
  H      -1.828394     -2.499615     -0.524668
  H       0.498209     -2.017037     -1.204631
  H       2.188494     -1.302611      0.509264
  H      -0.818293     -1.523774      3.573716
  H      -6.797053     -4.260658      4.845508
  H      -6.317342     -4.437106      1.899535
  H      -7.995625     -4.096272      2.318583
  H      -5.824476     -1.176171      4.356698
  H      -7.672350     -5.818901      6.344078
  H      -9.493001     -7.446625      6.814618
  H     -10.786460     -8.469522      4.918608
  H      -8.443296     -6.223166      2.109922
  H      -1.956483     -3.887547      6.809036
  H      -2.219865     -6.784468      7.719036
  H      -1.760205     -5.427027      8.790114
  H      -3.137238     -3.883795      9.550868
  H      -0.006110     -3.462237      5.117151
  H       2.463202     -3.425632      5.062316
  H       3.783803     -4.919941      6.591506
  H       0.134949     -6.465728      8.236533
  N      -2.733661     -2.995571      4.981699
  N      -2.210411     -1.971014      5.348102
  H      -2.451410     -1.683027      6.330505
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.056964622067
  N      -3.026550     -3.900398      2.478013
  C      -2.810402     -4.853679      1.394939
  C      -2.215198     -6.107137      2.000189
  N      -3.096220     -6.500142      3.120727
  C      -4.318647     -7.165367      2.605014
  C      -5.408580     -6.977233      3.626805
  N      -5.425515     -5.564192      3.976386
  Mo     -3.664219     -4.514468      4.261156
  N      -2.190613     -5.405735      5.404374
  C      -1.505777     -6.611710      4.946316
  C      -2.435558     -7.408862      4.081889
  H      -1.192856     -7.228231      5.805643
  H      -0.574752     -6.345902      4.411977
  H      -3.221009     -7.843582      4.713159
  H      -1.917311     -8.221275      3.545226
  H      -6.363008     -7.310942      3.199411
  H      -5.243129     -7.597447      4.529126
  H      -4.607339     -6.673159      1.669166
  H      -4.095883     -8.225938      2.392615
  H      -2.105292     -4.435668      0.661130
  H      -3.746593     -5.080014      0.851463
  H      -1.216873     -5.881325      2.397137
  H      -2.133214     -6.931846      1.272227
  C      -2.909520     -2.484657      2.049350
  C      -4.009051     -2.218239      0.995384
  C      -4.362298     -0.805240      0.648985
  S      -4.391547     -0.220692     -0.885486
  C      -4.701753      0.153383      1.754722
  O      -4.233919      0.068312      2.887668
  C      -1.497495     -2.137372      1.582759
  C      -1.100342     -2.234368      0.240160
  C       0.210217     -1.939317     -0.142607
  C       1.151661     -1.532677      0.804971
  C       0.731171     -1.413960      2.122900
  F       1.631057     -0.986116      3.056820
  C      -0.561654     -1.704128      2.536616
  C      -6.770343     -4.918748      3.973202
  C      -6.934110     -4.045613      2.696799
  C      -6.618917     -2.581505      2.918865
  S      -7.299164     -1.370165      1.951034
  C      -5.788519     -2.210647      3.987831
  O      -5.012731     -3.021324      4.658945
  C      -7.914346     -5.895682      4.198390
  C      -8.241938     -6.254280      5.513588
  C      -9.270824     -7.161643      5.771944
  C      -9.998044     -7.730641      4.724631
  C      -9.664430     -7.359308      3.427458
  F     -10.359704     -7.901197      2.390560
  C      -8.646006     -6.458299      3.142296
  C      -1.649264     -4.931101      6.668602
  C      -2.300740     -5.702869      7.881100
  C      -3.719433     -5.275691      7.993246
  S      -4.867121     -5.822806      6.933945
  C      -4.014895     -4.183594      8.949966
  O      -5.097960     -3.645604      9.115151
  C      -0.123408     -4.951306      6.686104
  C       0.557185     -4.106776      5.793262
  C       1.950534     -4.089617      5.751902
  C       2.698793     -4.917127      6.594850
  C       2.006623     -5.748417      7.464856
  F       2.710774     -6.567378      8.291140
  C       0.616774     -5.784686      7.528902
  H      -3.136756     -1.866238      2.917530
  H      -4.929290     -2.625677      1.444299
  H      -3.824392     -2.780392      0.071335
  H      -5.295943      1.029521      1.416764
  H      -1.825221     -2.507880     -0.526606
  H       0.500276     -2.015024     -1.191494
  H       2.178759     -1.289717      0.532391
  H      -0.841992     -1.527620      3.578110
  H      -6.793012     -4.254792      4.844291
  H      -6.292481     -4.457087      1.898038
  H      -7.962700     -4.084015      2.311233
  H      -5.805693     -1.177299      4.350843
  H      -7.682706     -5.809568      6.339126
  H      -9.517291     -7.424110      6.801880
  H     -10.809976     -8.436534      4.899602
  H      -8.437714     -6.208370      2.101315
  H      -1.948875     -3.888713      6.809273
  H      -2.210390     -6.785884      7.722642
  H      -1.743441     -5.426524      8.790353
  H      -3.131025     -3.871391      9.568213
  H      -0.005581     -3.459769      5.120250
  H       2.462200     -3.421437      5.057309
  H       3.788593     -4.919863      6.582240
  H       0.143380     -6.467611      8.234177
  N      -2.739339     -2.996519      4.977133
  N      -2.228385     -1.972060      5.359203
  H      -2.504464     -1.687504      6.333367
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.058316017115
  N      -3.040760     -3.905638      2.463189
  C      -2.834780     -4.861979      1.384199
  C      -2.233043     -6.114587      1.984645
  N      -3.099065     -6.508677      3.114479
  C      -4.329398     -7.169852      2.616678
  C      -5.406811     -6.971615      3.651844
  N      -5.418428     -5.557835      3.997825
  Mo     -3.655647     -4.504271      4.260671
  N      -2.184699     -5.401863      5.392812
  C      -1.497165     -6.603655      4.930958
  C      -2.429686     -7.410032      4.076245
  H      -1.168034     -7.218933      5.785539
  H      -0.573573     -6.336446      4.384158
  H      -3.209440     -7.844601      4.714698
  H      -1.908505     -8.224854      3.545973
  H      -6.367140     -7.305496      3.236717
  H      -5.238630     -7.587780      4.556533
  H      -4.630703     -6.683801      1.681688
  H      -4.121126     -8.233868      2.407012
  H      -2.136624     -4.450125      0.639837
  H      -3.775850     -5.089774      0.849124
  H      -1.229009     -5.887023      2.366234
  H      -2.160407     -6.938623      1.254488
  C      -2.915411     -2.491688      2.029431
  C      -4.006467     -2.217925      0.969219
  C      -4.366242     -0.796370      0.663602
  S      -4.409161     -0.183377     -0.860988
  C      -4.681147      0.152277      1.785810
  O      -4.151218      0.083049      2.893512
  C      -1.499542     -2.152753      1.575200
  C      -1.083401     -2.261067      0.239005
  C       0.231621     -1.968291     -0.128235
  C       1.160801     -1.550856      0.827039
  C       0.722787     -1.419783      2.138241
  F       1.606781     -0.982427      3.081616
  C      -0.575943     -1.708955      2.534504
  C      -6.764870     -4.912086      3.991143
  C      -6.934051     -4.033797      2.720158
  C      -6.605401     -2.571367      2.942136
  S      -7.284812     -1.369932      1.954567
  C      -5.774298     -2.202073      4.004531
  O      -5.009229     -3.020842      4.685681
  C      -7.908447     -5.895474      4.205410
  C      -8.240505     -6.261681      5.517824
  C      -9.267035     -7.174199      5.767829
  C      -9.987082     -7.741040      4.714124
  C      -9.649120     -7.362399      3.420317
  F     -10.337754     -7.902207      2.377900
  C      -8.632985     -6.455906      3.143921
  C      -1.644921     -4.928536      6.660338
  C      -2.301518     -5.700494      7.868364
  C      -3.721922     -5.279023      7.970051
  S      -4.858385     -5.824479      6.899648
  C      -4.029832     -4.186943      8.932023
  O      -5.116993     -3.648441      9.074222
  C      -0.119622     -4.947847      6.683475
  C       0.560470     -4.103544      5.788821
  C       1.953523     -4.083398      5.747975
  C       2.701673     -4.908143      6.594661
  C       2.011043     -5.737494      7.466203
  F       2.716452     -6.552447      8.295813
  C       0.620676     -5.777001      7.529589
  H      -3.151243     -1.868427      2.893253
  H      -4.924873     -2.652170      1.397572
  H      -3.812131     -2.750042      0.029449
  H      -5.296744      1.020224      1.467443
  H      -1.796025     -2.540321     -0.537290
  H       0.535740     -2.053366     -1.172537
  H       2.191381     -1.307915      0.567449
  H      -0.869916     -1.520976      3.570200
  H      -6.795793     -4.251980      4.864452
  H      -6.312264     -4.448205      1.906591
  H      -7.969227     -4.066803      2.353269
  H      -5.784211     -1.163569      4.353125
  H      -7.686742     -5.818427      6.347688
  H      -9.517232     -7.442110      6.795494
  H     -10.797077     -8.451011      4.882093
  H      -8.421212     -6.201454      2.104606
  H      -1.944462     -3.885628      6.798225
  H      -2.205102     -6.783506      7.711738
  H      -1.749161     -5.417580      8.778765
  H      -3.164154     -3.875881      9.573873
  H      -0.004648     -3.458912      5.114775
  H       2.462524     -3.415657      5.051404
  H       3.791651     -4.910045      6.583978
  H       0.145913     -6.457457      8.236260
  N      -2.743191     -2.984243      4.975505
  N      -2.267510     -1.946210      5.367806
  H      -2.576967     -1.665470      6.332305
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.059285509216
  N      -3.053005     -3.904858      2.460928
  C      -2.852023     -4.862493      1.381057
  C      -2.245417     -6.114611      1.974030
  N      -3.099576     -6.512320      3.110367
  C      -4.334580     -7.175293      2.628271
  C      -5.402193     -6.972532      3.673856
  N      -5.415371     -5.557847      4.016023
  Mo     -3.649576     -4.499688      4.263062
  N      -2.179210     -5.401418      5.385013
  C      -1.486908     -6.597544      4.917179
  C      -2.419298     -7.408746      4.068531
  H      -1.146013     -7.210890      5.768574
  H      -0.569719     -6.321290      4.364348
  H      -3.192658     -7.848745      4.711446
  H      -1.895226     -8.220489      3.535796
  H      -6.365806     -7.310535      3.270952
  H      -5.221533     -7.586245      4.578388
  H      -4.650163     -6.693708      1.695185
  H      -4.129009     -8.239742      2.419403
  H      -2.159436     -4.450329      0.631660
  H      -3.796378     -5.090387      0.851932
  H      -1.238719     -5.885008      2.347837
  H      -2.176473     -6.936495      1.240860
  C      -2.920414     -2.493756      2.020242
  C      -3.991913     -2.240763      0.935618
  C      -4.387816     -0.827225      0.634901
  S      -4.419213     -0.210894     -0.889475
  C      -4.733381      0.116996      1.750129
  O      -4.183239      0.086603      2.849582
  C      -1.499065     -2.154425      1.586744
  C      -1.064925     -2.266930      0.257132
  C       0.253987     -1.971837     -0.094813
  C       1.170382     -1.547714      0.868652
  C       0.715920     -1.414670      2.174961
  F       1.585203     -0.971635      3.127841
  C      -0.586672     -1.706264      2.555762
  C      -6.762279     -4.909761      4.006461
  C      -6.926412     -4.020667      2.743058
  C      -6.573907     -2.561762      2.968189
  S      -7.224903     -1.354997      1.966590
  C      -5.751482     -2.200615      4.037043
  O      -5.013932     -3.029388      4.733037
  C      -7.909681     -5.888925      4.212273
  C      -8.240808     -6.269407      5.520711
  C      -9.271735     -7.178933      5.761637
  C      -9.998011     -7.728139      4.702524
  C      -9.661438     -7.334637      3.413044
  F     -10.356120     -7.856499      2.365227
  C      -8.640341     -6.430921      3.145664
  C      -1.639556     -4.926646      6.652061
  C      -2.295118     -5.698031      7.858891
  C      -3.718440     -5.280888      7.957066
  S      -4.854012     -5.827198      6.885010
  C      -4.024024     -4.188546      8.921084
  O      -5.108593     -3.641300      9.056660
  C      -0.113747     -4.944177      6.674023
  C       0.567243     -4.098091      5.782582
  C       1.960379     -4.081047      5.741694
  C       2.707313     -4.909179      6.585504
  C       2.015800     -5.739773      7.454976
  F       2.719691     -6.558263      8.282652
  C       0.625551     -5.777273      7.517964
  H      -3.171799     -1.860951      2.874035
  H      -4.906790     -2.709050      1.332146
  H      -3.758349     -2.753752     -0.005703
  H      -5.384735      0.957285      1.429709
  H      -1.766242     -2.550176     -0.528087
  H       0.570756     -2.059936     -1.135115
  H       2.202924     -1.301945      0.620258
  H      -0.889869     -1.517838      3.587033
  H      -6.795395     -4.254828      4.883860
  H      -6.321953     -4.439567      1.918566
  H      -7.966579     -4.036515      2.388655
  H      -5.749008     -1.159713      4.380240
  H      -7.682673     -5.840164      6.354946
  H      -9.520918     -7.458535      6.786355
  H     -10.811688     -8.435417      4.863456
  H      -8.429995     -6.164605      2.108994
  H      -1.939838     -3.883390      6.789535
  H      -2.194629     -6.781123      7.702763
  H      -1.743967     -5.411628      8.768467
  H      -3.157913     -3.885190      9.564020
  H       0.001741     -3.450097      5.111933
  H       2.471082     -3.412860      5.047084
  H       3.797251     -4.913314      6.574821
  H       0.149253     -6.458889      8.222197
  N      -2.748849     -2.980315      4.969187
  N      -2.293285     -1.940354      5.383540
  H      -2.633219     -1.665774      6.337213
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.060109068277
  N      -3.079424     -3.908867      2.450280
  C      -2.884834     -4.871582      1.371696
  C      -2.266225     -6.121190      1.957304
  N      -3.099460     -6.523127      3.106800
  C      -4.340375     -7.190600      2.651260
  C      -5.392585     -6.979912      3.710013
  N      -5.411652     -5.562068      4.039416
  Mo     -3.647480     -4.497296      4.264424
  N      -2.170071     -5.395508      5.369129
  C      -1.468801     -6.583740      4.897173
  C      -2.399455     -7.407641      4.059830
  H      -1.109484     -7.190038      5.745741
  H      -0.562261     -6.293570      4.334200
  H      -3.161225     -7.856054      4.711034
  H      -1.870029     -8.214446      3.523951
  H      -6.360359     -7.327886      3.327938
  H      -5.189889     -7.583451      4.617462
  H      -4.675156     -6.718950      1.719096
  H      -4.137135     -8.256566      2.448230
  H      -2.202578     -4.459360      0.613092
  H      -3.834244     -5.103961      0.853693
  H      -1.254939     -5.887570      2.316486
  H      -2.203940     -6.941836      1.221841
  C      -2.935039     -2.496683      2.008495
  C      -3.995094     -2.227427      0.914158
  C      -4.381457     -0.804055      0.638505
  S      -4.401751     -0.168581     -0.878254
  C      -4.695398      0.145670      1.759290
  O      -4.125459      0.106907      2.848508
  C      -1.508311     -2.166744      1.589023
  C      -1.056140     -2.292778      0.267003
  C       0.269679     -2.007345     -0.068553
  C       1.174817     -1.578875      0.902627
  C       0.702137     -1.431830      2.202089
  F       1.557556     -0.982507      3.163227
  C      -0.607266     -1.713447      2.565155
  C      -6.760303     -4.918585      4.023619
  C      -6.919574     -4.025316      2.764645
  C      -6.549454     -2.569617      2.984674
  S      -7.178632     -1.368734      1.962492
  C      -5.736771     -2.206754      4.058030
  O      -5.018107     -3.039717      4.766812
  C      -7.908769     -5.895873      4.220888
  C      -8.245247     -6.284456      5.525377
  C      -9.280452     -7.191307      5.756285
  C     -10.006369     -7.729693      4.690997
  C      -9.664400     -7.328000      3.405659
  F     -10.358583     -7.838293      2.351521
  C      -8.638327     -6.426917      3.147974
  C      -1.636325     -4.919567      6.639059
  C      -2.293594     -5.690074      7.842393
  C      -3.723632     -5.285994      7.931707
  S      -4.851551     -5.845507      6.855936
  C      -4.037471     -4.195789      8.893116
  O      -5.121020     -3.641420      9.015423
  C      -0.110800     -4.932404      6.661784
  C       0.569734     -4.083051      5.774118
  C       1.962853     -4.064664      5.734986
  C       2.710097     -4.893325      6.577400
  C       2.018704     -5.726999      7.444706
  F       2.722532     -6.546377      8.271820
  C       0.628631     -5.766738      7.505470
  H      -3.184702     -1.860229      2.860389
  H      -4.916332     -2.708106      1.279755
  H      -3.743290     -2.713732     -0.036410
  H      -5.334953      0.998553      1.449699
  H      -1.746661     -2.579490     -0.526563
  H       0.600540     -2.106712     -1.103520
  H       2.211549     -1.339749      0.665750
  H      -0.927320     -1.515990      3.588843
  H      -6.798722     -4.266036      4.903352
  H      -6.331360     -4.449126      1.931307
  H      -7.964893     -4.028682      2.424277
  H      -5.717093     -1.161468      4.389240
  H      -7.687809     -5.863929      6.364535
  H      -9.533973     -7.477353      6.778155
  H     -10.823603     -8.434523      4.844279
  H      -8.424030     -6.154122      2.113768
  H      -1.940878     -3.877147      6.775780
  H      -2.182039     -6.773341      7.692359
  H      -1.750089     -5.394389      8.753272
  H      -3.174886     -3.899080      9.542468
  H       0.002559     -3.434190      5.105601
  H       2.474117     -3.394581      5.042370
  H       3.800049     -4.896370      6.568198
  H       0.151519     -6.450467      8.207108
  N      -2.760709     -2.966109      4.972838
  N      -2.341383     -1.912851      5.394971
  H      -2.708134     -1.640119      6.337636
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.060602214649
  N      -3.096006     -3.912284      2.446123
  C      -2.912650     -4.880723      1.368989
  C      -2.284479     -6.126267      1.952716
  N      -3.102827     -6.526513      3.113077
  C      -4.347841     -7.196725      2.674654
  C      -5.392245     -6.975964      3.738114
  N      -5.415359     -5.554840      4.049023
  Mo     -3.643811     -4.489173      4.265436
  N      -2.161842     -5.384866      5.359278
  C      -1.455620     -6.570706      4.887586
  C      -2.387713     -7.404079      4.060112
  H      -1.086272     -7.168499      5.737302
  H      -0.555277     -6.274697      4.317868
  H      -3.139535     -7.858722      4.718281
  H      -1.857404     -8.206149      3.517834
  H      -6.362699     -7.332727      3.370180
  H      -5.175334     -7.567532      4.650472
  H      -4.691722     -6.733202      1.741381
  H      -4.145584     -8.264344      2.478584
  H      -2.239921     -4.470426      0.601163
  H      -3.867879     -5.114922      0.863293
  H      -1.270731     -5.887335      2.301717
  H      -2.225248     -6.949309      1.219752
  C      -2.937210     -2.502347      2.000776
  C      -3.997099     -2.221906      0.910694
  C      -4.407229     -0.795567      0.682629
  S      -4.480275     -0.127987     -0.819427
  C      -4.706665      0.125875      1.829181
  O      -4.097319      0.085117      2.897731
  C      -1.507692     -2.184118      1.582476
  C      -1.048156     -2.320913      0.264235
  C       0.284032     -2.052564     -0.062391
  C       1.187443     -1.631431      0.913315
  C       0.706544     -1.472033      2.208896
  F       1.559417     -1.028120      3.174654
  C      -0.608993     -1.735350      2.561799
  C      -6.762257     -4.913527      4.026538
  C      -6.918389     -4.009593      2.774868
  C      -6.532325     -2.557676      2.993432
  S      -7.161080     -1.356360      1.972026
  C      -5.720405     -2.197657      4.070492
  O      -5.023799     -3.037830      4.791802
  C      -7.906125     -5.897055      4.209506
  C      -8.248473     -6.299890      5.508062
  C      -9.281605     -7.212564      5.723829
  C      -9.999346     -7.743735      4.649254
  C      -9.650054     -7.329669      3.369940
  F     -10.335643     -7.832294      2.306469
  C      -8.625245     -6.422825      3.126870
  C      -1.630623     -4.903779      6.629373
  C      -2.293164     -5.666476      7.833482
  C      -3.725393     -5.263099      7.918377
  S      -4.855547     -5.834989      6.852002
  C      -4.035118     -4.166467      8.870769
  O      -5.114571     -3.605023      8.991213
  C      -0.105230     -4.919088      6.653686
  C       0.577369     -4.067117      5.771100
  C       1.970441     -4.050910      5.733773
  C       2.715472     -4.883899      6.573307
  C       2.021393     -5.720239      7.437411
  F       2.723001     -6.543444      8.262410
  C       0.631448     -5.757919      7.496043
  H      -3.178386     -1.863353      2.852188
  H      -4.911185     -2.733675      1.250007
  H      -3.728976     -2.667203     -0.055323
  H      -5.382741      0.964857      1.562422
  H      -1.734982     -2.604165     -0.533636
  H       0.620994     -2.160848     -1.094521
  H       2.228608     -1.406396      0.682240
  H      -0.937239     -1.529751      3.581068
  H      -6.808717     -4.267617      4.911327
  H      -6.346728     -4.434777      1.931590
  H      -7.968325     -3.997125      2.448344
  H      -5.690230     -1.151084      4.397661
  H      -7.698465     -5.884969      6.354926
  H      -9.540622     -7.509090      6.741350
  H     -10.815160     -8.452570      4.791074
  H      -8.404355     -6.141607      2.096473
  H      -1.931532     -3.860262      6.761565
  H      -2.180660     -6.750409      7.689945
  H      -1.752952     -5.366835      8.744902
  H      -3.168365     -3.877336      9.518901
  H       0.010819     -3.415357      5.105098
  H       2.484730     -3.379015      5.044518
  H       3.805394     -4.888964      6.565462
  H       0.151613     -6.443364      8.194370
  N      -2.763978     -2.956783      4.963255
  N      -2.359754     -1.900898      5.392801
  H      -2.745019     -1.624359      6.326170
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.060932012600
  N      -3.124297     -3.904692      2.447654
  C      -2.952197     -4.873094      1.368312
  C      -2.308612     -6.113427      1.943234
  N      -3.107845     -6.520656      3.114005
  C      -4.354498     -7.198342      2.693560
  C      -5.386585     -6.976729      3.769550
  N      -5.421418     -5.551630      4.061161
  Mo     -3.648875     -4.482175      4.269217
  N      -2.156502     -5.371662      5.343347
  C      -1.438365     -6.549163      4.865281
  C      -2.370395     -7.393636      4.047237
  H      -1.053798     -7.139628      5.712692
  H      -0.547315     -6.241588      4.287337
  H      -3.106929     -7.861789      4.713114
  H      -1.837868     -8.185112      3.492060
  H      -6.358118     -7.350257      3.421940
  H      -5.146735     -7.553048      4.685904
  H      -4.713247     -6.741519      1.762514
  H      -4.149265     -8.265944      2.499766
  H      -2.292267     -4.460558      0.590780
  H      -3.913565     -5.109528      0.876018
  H      -1.293043     -5.865296      2.280504
  H      -2.250021     -6.936162      1.210034
  C      -2.948852     -2.498472      1.997459
  C      -3.991371     -2.208872      0.893091
  C      -4.385318     -0.776087      0.665015
  S      -4.445038     -0.114384     -0.841952
  C      -4.673333      0.156638      1.802049
  O      -4.085319      0.101406      2.882728
  C      -1.511255     -2.201730      1.587216
  C      -1.037623     -2.356842      0.275918
  C       0.303551     -2.113807     -0.034517
  C       1.202307     -1.701666      0.949380
  C       0.708565     -1.523589      2.237832
  F       1.557211     -1.089652      3.211634
  C      -0.616189     -1.760199      2.573188
  C      -6.769805     -4.916695      4.039890
  C      -6.934193     -4.000144      2.798668
  C      -6.545104     -2.550468      3.022419
  S      -7.195981     -1.346868      2.018808
  C      -5.728853     -2.195791      4.098730
  O      -5.037157     -3.042533      4.817264
  C      -7.909128     -5.907879      4.210190
  C      -8.250593     -6.329621      5.502949
  C      -9.280458     -7.248895      5.705738
  C      -9.996465     -7.767628      4.623911
  C      -9.648354     -7.334444      3.350675
  F     -10.332500     -7.823502      2.280079
  C      -8.626272     -6.421046      3.120231
  C      -1.625038     -4.893825      6.617758
  C      -2.286785     -5.660990      7.817022
  C      -3.720037     -5.261571      7.909859
  S      -4.856969     -5.846625      6.860754
  C      -4.023148     -4.161579      8.859321
  O      -5.099611     -3.597157      8.984996
  C      -0.099876     -4.905867      6.643108
  C       0.581227     -4.036717      5.776854
  C       1.974238     -4.015520      5.742291
  C       2.720399     -4.860796      6.568041
  C       2.027433     -5.714391      7.416999
  F       2.730714     -6.548943      8.228775
  C       0.637798     -5.756768      7.472912
  H      -3.186933     -1.851533      2.843537
  H      -4.914751     -2.721994      1.204555
  H      -3.703723     -2.643119     -0.072458
  H      -5.323861      1.012675      1.527537
  H      -1.716976     -2.635475     -0.529871
  H       0.651424     -2.236116     -1.061446
  H       2.250259     -1.498126      0.729308
  H      -0.959040     -1.545591      3.585575
  H      -6.823137     -4.278820      4.930782
  H      -6.377500     -4.418342      1.942500
  H      -7.989444     -3.981127      2.489771
  H      -5.696061     -1.149888      4.427656
  H      -7.702990     -5.924551      6.356084
  H      -9.538751     -7.560500      6.718923
  H     -10.810148     -8.480732      4.756005
  H      -8.406269     -6.125523      2.093752
  H      -1.925010     -3.850682      6.752539
  H      -2.173391     -6.744182      7.669998
  H      -1.745612     -5.364955      8.729151
  H      -3.148944     -3.873081      9.499069
  H       0.012591     -3.375937      5.121603
  H       2.488683     -3.330028      5.066587
  H       3.810307     -4.862832      6.562206
  H       0.158021     -6.454867      8.158691
  N      -2.781123     -2.947640      4.975035
  N      -2.398760     -1.884094      5.402268
  H      -2.802597     -1.601217      6.325849
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.061227328105
  N      -3.147828     -3.903304      2.454413
  C      -2.998660     -4.872991      1.371554
  C      -2.339029     -6.112956      1.933103
  N      -3.112756     -6.524016      3.119653
  C      -4.363251     -7.208726      2.724952
  C      -5.379447     -6.981981      3.815282
  N      -5.420144     -5.553085      4.087546
  Mo     -3.645618     -4.479888      4.281475
  N      -2.141142     -5.365129      5.335510
  C      -1.418443     -6.536961      4.848656
  C      -2.352800     -7.389919      4.040644
  H      -1.018886     -7.123793      5.691323
  H      -0.538236     -6.219912      4.259573
  H      -3.075229     -7.866103      4.716398
  H      -1.819872     -8.175973      3.478205
  H      -6.352976     -7.369149      3.489762
  H      -5.117013     -7.541528      4.735625
  H      -4.734687     -6.761862      1.794279
  H      -4.157967     -8.277969      2.538365
  H      -2.358442     -4.459021      0.579005
  H      -3.972273     -5.110324      0.905175
  H      -1.317130     -5.863088      2.249096
  H      -2.293069     -6.934435      1.197334
  C      -2.964792     -2.499176      2.003476
  C      -4.003484     -2.198604      0.897705
  C      -4.407031     -0.766151      0.680054
  S      -4.489234     -0.099771     -0.822812
  C      -4.686046      0.163763      1.823809
  O      -4.086727      0.111285      2.898168
  C      -1.521122     -2.220404      1.593257
  C      -1.042146     -2.393532      0.285747
  C       0.304775     -2.175443     -0.017642
  C       1.204109     -1.772450      0.970453
  C       0.705765     -1.575869      2.253428
  F       1.558878     -1.155489      3.230586
  C      -0.625338     -1.785316      2.581949
  C      -6.766200     -4.914997      4.050190
  C      -6.912718     -3.995288      2.808890
  C      -6.519599     -2.547873      3.032681
  S      -7.124090     -1.343149      2.001788
  C      -5.719750     -2.194549      4.121821
  O      -5.036533     -3.045862      4.847070
  C      -7.911571     -5.903994      4.195794
  C      -8.280053     -6.328053      5.480335
  C      -9.315938     -7.245708      5.659844
  C     -10.011385     -7.759730      4.562724
  C      -9.637251     -7.323431      3.297711
  F     -10.301439     -7.807536      2.212630
  C      -8.608877     -6.411692      3.090241
  C      -1.609779     -4.888012      6.610785
  C      -2.269106     -5.662075      7.807211
  C      -3.703787     -5.266004      7.908462
  S      -4.844941     -5.858224      6.868309
  C      -4.011317     -4.170579      8.859453
  O      -5.086930     -3.606160      8.985531
  C      -0.085300     -4.890448      6.635260
  C       0.586250     -4.008541      5.774267
  C       1.978898     -3.973104      5.737292
  C       2.734288     -4.817377      6.556073
  C       2.050454     -5.683280      7.400369
  F       2.763515     -6.515753      8.205497
  C       0.661341     -5.739446      7.458388
  H      -3.195208     -1.851975      2.851229
  H      -4.929092     -2.718481      1.192197
  H      -3.705193     -2.619107     -0.070844
  H      -5.339127      1.019178      1.554348
  H      -1.720727     -2.668071     -0.522060
  H       0.657405     -2.311634     -1.041148
  H       2.257256     -1.590989      0.755693
  H      -0.974324     -1.559173      3.590525
  H      -6.830866     -4.278756      4.941522
  H      -6.351695     -4.416992      1.957078
  H      -7.965797     -3.968227      2.492580
  H      -5.676268     -1.148374      4.446792
  H      -7.747437     -5.927106      6.344831
  H      -9.594939     -7.559859      6.666796
  H     -10.829222     -8.471243      4.676737
  H      -8.367477     -6.113081      2.069474
  H      -1.914903     -3.846392      6.747091
  H      -2.154617     -6.744530      7.657102
  H      -1.728829     -5.370574      8.721828
  H      -3.137948     -3.883448      9.503114
  H       0.010935     -3.347844      5.124937
  H       2.485066     -3.277155      5.065942
  H       3.824154     -4.808486      6.548564
  H       0.189897     -6.446176      8.141341
  N      -2.786123     -2.940613      4.988037
  N      -2.424279     -1.869489      5.416412
  H      -2.844214     -1.588695      6.333869
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.061438930679
  N      -3.160323     -3.893065      2.451240
  C      -3.027716     -4.862830      1.365205
  C      -2.357390     -6.099999      1.918518
  N      -3.117560     -6.513431      3.113483
  C      -4.367062     -7.211130      2.731648
  C      -5.375455     -6.984759      3.830836
  N      -5.426998     -5.552804      4.087612
  Mo     -3.653762     -4.473289      4.274933
  N      -2.142431     -5.351942      5.327051
  C      -1.412398     -6.517897      4.834971
  C      -2.343528     -7.374715      4.027683
  H      -1.009376     -7.104490      5.676124
  H      -0.535613     -6.192950      4.245295
  H      -3.057997     -7.858636      4.706584
  H      -1.808303     -8.154912      3.459521
  H      -6.347901     -7.387332      3.521289
  H      -5.093722     -7.529456      4.753792
  H      -4.747611     -6.773663      1.800352
  H      -4.154086     -8.279887      2.551038
  H      -2.401542     -4.448543      0.562413
  H      -4.009552     -5.101583      0.917666
  H      -1.332905     -5.846535      2.223256
  H      -2.316800     -6.921906      1.182806
  C      -2.961439     -2.490421      2.003742
  C      -3.996986     -2.178421      0.899919
  C      -4.408408     -0.746922      0.694143
  S      -4.508022     -0.070288     -0.802988
  C      -4.683613      0.167378      1.851713
  O      -4.082531      0.102646      2.924397
  C      -1.512621     -2.228188      1.596403
  C      -1.028275     -2.411522      0.292313
  C       0.323875     -2.215942     -0.002269
  C       1.222758     -1.825934      0.991917
  C       0.719072     -1.616345      2.270139
  F       1.573848     -1.208524      3.251612
  C      -0.617640     -1.801245      2.590422
  C      -6.773859     -4.916751      4.045449
  C      -6.919042     -4.000951      2.800427
  C      -6.530969     -2.551046      3.019058
  S      -7.133189     -1.347411      1.986356
  C      -5.735888     -2.193300      4.111286
  O      -5.053578     -3.042078      4.839897
  C      -7.917296     -5.908348      4.191152
  C      -8.288142     -6.326290      5.476953
  C      -9.320104     -7.248079      5.658484
  C     -10.008242     -7.772851      4.561967
  C      -9.630946     -7.343288      3.295362
  F     -10.287501     -7.839086      2.211055
  C      -8.606934     -6.427258      3.086009
  C      -1.607980     -4.878067      6.602698
  C      -2.262011     -5.661480      7.795109
  C      -3.694302     -5.262693      7.909489
  S      -4.845906     -5.855755      6.881214
  C      -3.995407     -4.169183      8.865200
  O      -5.069958     -3.605476      9.002047
  C      -0.083339     -4.876700      6.629707
  C       0.592250     -3.992424      5.774093
  C       1.985822     -3.961160      5.740609
  C       2.736982     -4.810364      6.558246
  C       2.049187     -5.677770      7.396603
  F       2.758373     -6.515526      8.199676
  C       0.660085     -5.731112      7.450068
  H      -3.184232     -1.843483      2.853779
  H      -4.923889     -2.699620      1.187790
  H      -3.697049     -2.591182     -0.071396
  H      -5.334263      1.028298      1.592563
  H      -1.705810     -2.678148     -0.519150
  H       0.681403     -2.360193     -1.022949
  H       2.280361     -1.663655      0.783651
  H      -0.973370     -1.566095      3.594085
  H      -6.841947     -4.277268      4.934334
  H      -6.353283     -4.425803      1.952767
  H      -7.970931     -3.976632      2.479802
  H      -5.697695     -1.147138      4.437382
  H      -7.759294     -5.918221      6.340659
  H      -9.601146     -7.557595      6.666333
  H     -10.822618     -8.488118      4.677419
  H      -8.361985     -6.134174      2.064489
  H      -1.915833     -3.837697      6.742345
  H      -2.152790     -6.743120      7.635331
  H      -1.716506     -5.381205      8.710455
  H      -3.116624     -3.881255      9.501592
  H       0.021440     -3.327896      5.124900
  H       2.495920     -3.265298      5.073095
  H       3.826908     -4.803826      6.553215
  H       0.185990     -6.440429      8.128637
  N      -2.802554     -2.929339      4.983045
  N      -2.444275     -1.855850      5.410421
  H      -2.876702     -1.568554      6.320127
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.061587236715
  N      -3.172300     -3.887371      2.458959
  C      -3.068892     -4.859656      1.371294
  C      -2.385203     -6.095820      1.911091
  N      -3.126241     -6.509838      3.118145
  C      -4.376715     -7.218806      2.752241
  C      -5.374224     -6.983284      3.858665
  N      -5.432012     -5.547019      4.094307
  Mo     -3.656201     -4.470864      4.282219
  N      -2.136198     -5.344698      5.325077
  C      -1.401035     -6.504210      4.823230
  C      -2.334301     -7.366338      4.022595
  H      -0.989237     -7.091570      5.659642
  H      -0.531250     -6.172619      4.226905
  H      -3.036981     -7.857424      4.708616
  H      -1.799315     -8.141439      3.447534
  H      -6.347177     -7.400135      3.569985
  H      -5.072914     -7.507220      4.786657
  H      -4.766761     -6.795204      1.818459
  H      -4.160985     -8.288618      2.583178
  H      -2.465908     -4.448886      0.550056
  H      -4.064031     -5.100572      0.955565
  H      -1.355264     -5.841382      2.196636
  H      -2.358082     -6.918040      1.175118
  C      -2.958814     -2.484434      2.009835
  C      -3.992342     -2.163834      0.907634
  C      -4.414341     -0.733946      0.712734
  S      -4.539230     -0.052377     -0.780195
  C      -4.689750      0.165994      1.881692
  O      -4.089355      0.093836      2.953814
  C      -1.510055     -2.241104      1.600044
  C      -1.027227     -2.436805      0.297402
  C       0.329187     -2.272241      0.005746
  C       1.233973     -1.903644      1.002634
  C       0.731570     -1.681026      2.278643
  F       1.593598     -1.295108      3.263443
  C      -0.610705     -1.830271      2.594957
  C      -6.777601     -4.910702      4.039471
  C      -6.914013     -3.991548      2.795912
  C      -6.537912     -2.540798      3.027643
  S      -7.148211     -1.328772      2.009548
  C      -5.747988     -2.188249      4.123810
  O      -5.055788     -3.036672      4.844946
  C      -7.921061     -5.904746      4.169729
  C      -8.311616     -6.315146      5.452068
  C      -9.342358     -7.240462      5.622764
  C     -10.007942     -7.776768      4.518012
  C      -9.609954     -7.355596      3.254737
  F     -10.243778     -7.864702      2.163180
  C      -8.587407     -6.435775      3.056483
  C      -1.599923     -4.874919      6.601519
  C      -2.250139     -5.666571      7.789795
  C      -3.679732     -5.266445      7.915327
  S      -4.840924     -5.861767      6.897611
  C      -3.976263     -4.172794      8.874637
  O      -5.051272     -3.609514      9.015283
  C      -0.075620     -4.865082      6.625661
  C       0.588468     -3.964445      5.777912
  C       1.980911     -3.914809      5.742000
  C       2.743431     -4.764889      6.548924
  C       2.067658     -5.649762      7.378528
  F       2.788475     -6.488228      8.170844
  C       0.678911     -5.719816      7.434896
  H      -3.172245     -1.835167      2.860711
  H      -4.919778     -2.687481      1.190802
  H      -3.692756     -2.569984     -0.066527
  H      -5.343813      1.027054      1.628973
  H      -1.708601     -2.690521     -0.515213
  H       0.686233     -2.425159     -1.013799
  H       2.295935     -1.767955      0.797628
  H      -0.965951     -1.587092      3.597004
  H      -6.856471     -4.273414      4.929180
  H      -6.334932     -4.410034      1.953654
  H      -7.962045     -3.974035      2.462845
  H      -5.720464     -1.145156      4.460721
  H      -7.797701     -5.899428      6.321263
  H      -9.639511     -7.543941      6.627772
  H     -10.820490     -8.495482      4.624405
  H      -8.324852     -6.148977      2.037538
  H      -1.911648     -3.835600      6.744903
  H      -2.145391     -6.747414      7.621509
  H      -1.700330     -5.395691      8.705609
  H      -3.097735     -3.882706      9.509233
  H       0.009580     -3.297689      5.138100
  H       2.479129     -3.202935      5.081906
  H       3.833209     -4.744699      6.542274
  H       0.214983     -6.441225      8.107489
  N      -2.802456     -2.926214      4.991371
  N      -2.443442     -1.851197      5.411928
  H      -2.874769     -1.560332      6.320635
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668037-LckU/orca E -7535.061660492366
  N      -3.184183     -3.878340      2.459000
  C      -3.091295     -4.851386      1.370291
  C      -2.399849     -6.086649      1.902035
  N      -3.130180     -6.502614      3.114781
  C      -4.379951     -7.219741      2.760436
  C      -5.368787     -6.983223      3.875663
  N      -5.432588     -5.546063      4.103289
  Mo     -3.657586     -4.464451      4.280357
  N      -2.133598     -5.334962      5.320177
  C      -1.393643     -6.487349      4.808500
  C      -2.327585     -7.354404      4.014357
  H      -0.970928     -7.074276      5.639672
  H      -0.531356     -6.147843      4.205804
  H      -3.023302     -7.848406      4.705358
  H      -1.792418     -8.127239      3.436396
  H      -6.342355     -7.408366      3.601470
  H      -5.051637     -7.498462      4.803144
  H      -4.780217     -6.802951      1.827684
  H      -4.159872     -8.289016      2.594740
  H      -2.500000     -4.440233      0.540755
  H      -4.091619     -5.095350      0.969244
  H      -1.368014     -5.830190      2.178841
  H      -2.377912     -6.907967      1.165068
  C      -2.964404     -2.476710      2.008466
  C      -3.992984     -2.153135      0.902725
  C      -4.419412     -0.723685      0.709826
  S      -4.539414     -0.041164     -0.783080
  C      -4.696484      0.173949      1.880017
  O      -4.099526      0.098165      2.954032
  C      -1.511901     -2.243497      1.605494
  C      -1.023969     -2.447443      0.306242
  C       0.334966     -2.293044      0.020335
  C       1.237639     -1.925866      1.019629
  C       0.730769     -1.694878      2.292586
  F       1.589785     -1.306846      3.278815
  C      -0.613641     -1.834829      2.603711
  C      -6.778689     -4.911954      4.040785
  C      -6.910267     -3.995568      2.794304
  C      -6.539238     -2.542499      3.025625
  S      -7.149030     -1.334062      2.002563
  C      -5.751937     -2.185949      4.121677
  O      -5.061754     -3.032988      4.844248
  C      -7.919451     -5.908281      4.168440
  C      -8.317666     -6.311805      5.450586
  C      -9.346559     -7.239373      5.619781
  C     -10.002041     -7.784768      4.513394
  C      -9.596131     -7.370594      3.250351
  F     -10.220019     -7.889405      2.157610
  C      -8.575224     -6.448633      3.053668
  C      -1.596604     -4.867427      6.597477
  C      -2.244621     -5.663288      7.784665
  C      -3.674558     -5.264198      7.915231
  S      -4.839775     -5.856516      6.901544
  C      -3.966448     -4.169747      8.876848
  O      -5.040650     -3.605647      9.018985
  C      -0.071930     -4.860323      6.623540
  C       0.600049     -3.964806      5.776791
  C       1.993269     -3.926743      5.742917
  C       2.748118     -4.781923      6.551398
  C       2.064735     -5.660724      7.380270
  F       2.777386     -6.504784      8.174238
  C       0.675601     -5.720309      7.433903
  H      -3.177822     -1.825705      2.857900
  H      -4.921486     -2.678028      1.180786
  H      -3.691112     -2.556793     -0.071647
  H      -5.348115      1.036656      1.626569
  H      -1.703162     -2.699317     -0.508726
  H       0.695748     -2.451638     -0.997011
  H       2.301189     -1.796972      0.818777
  H      -0.970859     -1.585812      3.603244
  H      -6.863113     -4.273110      4.928805
  H      -6.324390     -4.414630      1.957185
  H      -7.955992     -3.982875      2.453744
  H      -5.728103     -1.142693      4.458748
  H      -7.810982     -5.889152      6.320625
  H      -9.650275     -7.537336      6.624431
  H     -10.812989     -8.505477      4.618265
  H      -8.306175     -6.166701      2.035033
  H      -1.908746     -3.828318      6.742603
  H      -2.140481     -6.743186      7.610893
  H      -1.692579     -5.396562      8.700196
  H      -3.087152     -3.881091      9.509924
  H       0.027659     -3.294279      5.135339
  H       2.498027     -3.220888      5.082022
  H       3.838012     -4.770251      6.545798
  H       0.205616     -6.439076      8.105101
  N      -2.812575     -2.918483      4.986598
  N      -2.460161     -1.842224      5.411013
  H      -2.901779     -1.552707      6.314794
