89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.482623028117
  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      -1.006450     -2.483110      5.397267
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.583889901101
  N      -3.229594     -4.130275      2.664544
  C      -2.859599     -5.007562      1.566290
  C      -2.275672     -6.269989      2.184520
  N      -3.183084     -6.684317      3.284030
  C      -4.312800     -7.439472      2.689000
  C      -5.553213     -7.158463      3.523463
  N      -5.512567     -5.752744      3.864152
  Mo     -3.852515     -4.876363      4.371405
  N      -2.123666     -5.387270      5.103648
  C      -1.540251     -6.713872      5.083722
  C      -2.451713     -7.574319      4.218628
  H      -1.482235     -7.134139      6.097445
  H      -0.514927     -6.679549      4.690099
  H      -3.188120     -8.078954      4.852358
  H      -1.883348     -8.326126      3.657766
  H      -6.449614     -7.413644      2.950669
  H      -5.568132     -7.765418      4.445906
  H      -4.490901     -7.078172      1.671953
  H      -4.088055     -8.510131      2.645571
  H      -2.108963     -4.543283      0.921206
  H      -3.746790     -5.240194      0.955564
  H      -1.286153     -6.042534      2.592169
  H      -2.174547     -7.075822      1.448603
  C      -3.022026     -2.715561      2.376120
  C      -4.066614     -2.181483      1.344518
  C      -3.877672     -0.727786      1.053435
  S      -3.579626     -0.167757     -0.466874
  C      -3.944618      0.245959      2.139900
  O      -4.064345     -0.036399      3.322591
  C      -1.600122     -2.384381      1.949608
  C      -1.164044     -2.431021      0.625119
  C       0.140740     -2.087078      0.294018
  C       1.037955     -1.680117      1.270022
  C       0.590318     -1.627132      2.578584
  F       1.438969     -1.223976      3.556082
  C      -0.702726     -1.975335      2.931937
  C      -6.801342     -5.130756      4.225241
  C      -7.050055     -3.868033      3.357961
  C      -6.745724     -2.583363      4.084534
  S      -7.827464     -1.297734      3.991203
  C      -5.566906     -2.451707      4.807542
  O      -4.684149     -3.394688      4.811051
  C      -7.990527     -6.070719      4.157842
  C      -8.458018     -6.656287      5.331594
  C      -9.557049     -7.505466      5.313668
  C     -10.209303     -7.786998      4.121938
  C      -9.730723     -7.200167      2.961762
  F     -10.347666     -7.463530      1.784804
  C      -8.636534     -6.352077      2.953170
  C      -1.586683     -4.553062      6.168679
  C      -2.279837     -4.944969      7.523896
  C      -3.748927     -4.945069      7.305038
  S      -4.447077     -6.293552      6.553866
  C      -4.594596     -3.859322      7.713200
  O      -5.769652     -3.718278      7.373022
  C      -0.069611     -4.564800      6.216815
  C       0.614324     -4.406414      5.008919
  C       1.997411     -4.377088      4.968861
  C       2.736119     -4.503430      6.137883
  C       2.045198     -4.657176      7.327728
  F       2.740317     -4.775988      8.483774
  C       0.659857     -4.694831      7.393789
  H      -3.202543     -2.168905      3.304095
  H      -5.055655     -2.306682      1.798717
  H      -4.020794     -2.748060      0.413611
  H      -3.861305      1.297366      1.812908
  H      -1.841022     -2.700835     -0.173194
  H       0.457815     -2.126011     -0.739295
  H       2.054302     -1.397641      1.031746
  H      -1.002744     -1.898183      3.978606
  H      -6.736887     -4.807574      5.278903
  H      -6.434956     -3.938455      2.449157
  H      -8.096193     -3.828287      3.050836
  H      -5.349338     -1.530276      5.344010
  H      -7.964327     -6.439451      6.270393
  H      -9.912199     -7.946770      6.235176
  H     -11.070524     -8.439546      4.082846
  H      -8.313182     -5.925284      2.013028
  H      -1.896561     -3.522003      5.984189
  H      -1.926938     -5.935500      7.826532
  H      -2.010995     -4.204661      8.280913
  H      -4.116236     -3.111200      8.377978
  H       0.048010     -4.282643      4.094035
  H       2.505521     -4.244316      4.023595
  H       3.816819     -4.477350      6.138033
  H       0.196253     -4.816388      8.361825
  N      -2.478542     -3.204587      4.549970
  N      -1.675700     -2.235851      4.616383
  H      -0.999012     -2.350757      5.390924
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.656137037628
  N      -3.235267     -4.094476      2.658240
  C      -2.860448     -4.983823      1.569427
  C      -2.268766     -6.238280      2.188519
  N      -3.175097     -6.659327      3.288122
  C      -4.305123     -7.416610      2.687579
  C      -5.550002     -7.146820      3.517607
  N      -5.526522     -5.738196      3.867184
  Mo     -3.860541     -4.849469      4.390963
  N      -2.110023     -5.382454      5.146770
  C      -1.537004     -6.715306      5.107411
  C      -2.443379     -7.556098      4.224391
  H      -1.489979     -7.154741      6.115554
  H      -0.507095     -6.680184      4.721888
  H      -3.185625     -8.064434      4.849361
  H      -1.874517     -8.304419      3.656200
  H      -6.442905     -7.405664      2.938851
  H      -5.564518     -7.760910      4.436901
  H      -4.481495     -7.050651      1.670788
  H      -4.073230     -8.487209      2.640047
  H      -2.112321     -4.518805      0.920424
  H      -3.747423     -5.228711      0.959096
  H      -1.278614     -6.008097      2.596667
  H      -2.165980     -7.045627      1.451617
  C      -3.030066     -2.679755      2.333933
  C      -4.077088     -2.169916      1.289529
  C      -3.897305     -0.720750      0.961911
  S      -3.606003     -0.183354     -0.564991
  C      -3.970649      0.280401      2.037899
  O      -4.087865      0.011540      3.225499
  C      -1.599337     -2.363899      1.908423
  C      -1.165497     -2.439976      0.580058
  C       0.142938     -2.110339      0.233326
  C       1.051336     -1.688441      1.197707
  C       0.609903     -1.607459      2.509710
  F       1.469723     -1.195955      3.476069
  C      -0.686115     -1.940549      2.879003
  C      -6.830784     -5.123454      4.227971
  C      -7.093238     -3.854310      3.368615
  C      -6.811624     -2.560781      4.095491
  S      -7.901578     -1.286864      4.000793
  C      -5.630615     -2.410552      4.826575
  O      -4.731361     -3.345827      4.836222
  C      -8.008644     -6.077579      4.150158
  C      -8.472917     -6.678277      5.321604
  C      -9.564528     -7.543286      5.293461
  C     -10.211136     -7.825176      4.094236
  C      -9.734816     -7.222491      2.937679
  F     -10.345939     -7.485660      1.756469
  C      -8.649454     -6.359112      2.938689
  C      -1.556961     -4.581221      6.242683
  C      -2.265749     -5.001129      7.584661
  C      -3.737327     -4.972473      7.359880
  S      -4.432955     -6.293623      6.569561
  C      -4.568117     -3.871006      7.802246
  O      -5.739281     -3.690862      7.469619
  C      -0.039749     -4.606569      6.281212
  C       0.633529     -4.406407      5.068206
  C       2.019369     -4.375989      5.013248
  C       2.772240     -4.546838      6.172591
  C       2.091410     -4.743616      7.366212
  F       2.799823     -4.905190      8.508938
  C       0.703371     -4.780681      7.447637
  H      -3.218396     -2.110940      3.242160
  H      -5.066863     -2.288688      1.749748
  H      -4.031781     -2.758427      0.369827
  H      -3.895559      1.329820      1.692130
  H      -1.851681     -2.721481     -0.211174
  H       0.454490     -2.172584     -0.804260
  H       2.072060     -1.417513      0.947722
  H      -0.972731     -1.835044      3.945205
  H      -6.772721     -4.807570      5.284527
  H      -6.473229     -3.913452      2.460406
  H      -8.139831     -3.826211      3.057447
  H      -5.422151     -1.485186      5.363465
  H      -7.982378     -6.460538      6.265920
  H      -9.918651     -7.997153      6.213442
  H     -11.066875     -8.490125      4.047011
  H      -8.327573     -5.919822      1.999573
  H      -1.851689     -3.545782      6.098146
  H      -1.930380     -6.006738      7.862539
  H      -1.986765     -4.284192      8.364924
  H      -4.070261     -3.152884      8.489854
  H       0.056085     -4.248571      4.161670
  H       2.516395     -4.206253      4.062672
  H       3.856450     -4.521861      6.162800
  H       0.247417     -4.935405      8.418876
  N      -2.477271     -3.137970      4.600545
  N      -1.685984     -2.177828      4.651608
  H      -0.997014     -2.279901      5.428343
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.707472630362
  N      -3.236758     -4.060218      2.650836
  C      -2.859829     -4.962043      1.571729
  C      -2.262625     -6.208581      2.191235
  N      -3.167782     -6.634184      3.290482
  C      -4.300495     -7.390655      2.686914
  C      -5.547063     -7.129481      3.513345
  N      -5.537438     -5.719466      3.869230
  Mo     -3.865196     -4.820199      4.407886
  N      -2.095734     -5.377223      5.187778
  C      -1.536424     -6.717432      5.125362
  C      -2.438622     -7.538838      4.225760
  H      -1.501623     -7.176857      6.126671
  H      -0.502091     -6.682696      4.748368
  H      -3.187495     -8.049891      4.841517
  H      -1.871770     -8.284550      3.649898
  H      -6.437647     -7.390387      2.930064
  H      -5.561917     -7.749901      4.429590
  H      -4.474927     -7.020118      1.670693
  H      -4.063522     -8.461173      2.635546
  H      -2.113912     -4.498665      0.917868
  H      -3.746986     -5.216935      0.962481
  H      -1.271651     -5.978001      2.599988
  H      -2.160141     -7.017943      1.454228
  C      -3.034355     -2.647682      2.295045
  C      -4.087224     -2.164925      1.243219
  C      -3.921003     -0.721348      0.880171
  S      -3.641748     -0.203425     -0.652212
  C      -4.001395      0.304389      1.946669
  O      -4.113533      0.047244      3.137019
  C      -1.598812     -2.344701      1.864373
  C      -1.170741     -2.447805      0.532408
  C       0.138829     -2.131482      0.168690
  C       1.058753     -1.696198      1.119614
  C       0.624294     -1.589443      2.434136
  F       1.495328     -1.170742      3.389129
  C      -0.672387     -1.908073      2.819679
  C      -6.853838     -5.111299      4.229073
  C      -7.129185     -3.838441      3.376888
  C      -6.869612     -2.537542      4.101995
  S      -7.964028     -1.273545      4.005882
  C      -5.687005     -2.370019      4.839856
  O      -4.775347     -3.293587      4.857175
  C      -8.019170     -6.079502      4.143091
  C      -8.478416     -6.693778      5.312084
  C      -9.560618     -7.574187      5.275537
  C     -10.201618     -7.857878      4.071049
  C      -9.729556     -7.240954      2.918033
  F     -10.335495     -7.505518      1.733944
  C      -8.654815     -6.362451      2.926740
  C      -1.532166     -4.614753      6.312043
  C      -2.252302     -5.060547      7.641797
  C      -3.722037     -5.003022      7.410741
  S      -4.419263     -6.292088      6.582288
  C      -4.535162     -3.887529      7.886316
  O      -5.700214     -3.671102      7.562367
  C      -0.015631     -4.651143      6.342895
  C       0.651919     -4.405123      5.131530
  C       2.039732     -4.369106      5.070456
  C       2.799791     -4.584808      6.220895
  C       2.123856     -4.829008      7.410670
  F       2.839173     -5.033719      8.541910
  C       0.734256     -4.869343      7.499251
  H      -3.228454     -2.058288      3.186466
  H      -5.075569     -2.279755      1.712180
  H      -4.044227     -2.774167      0.335142
  H      -3.938034      1.351110      1.583337
  H      -1.866889     -2.740270     -0.249737
  H       0.442727     -2.215300     -0.872278
  H       2.082048     -1.436267      0.857475
  H      -0.949839     -1.777563      3.900015
  H      -6.800564     -4.801983      5.287958
  H      -6.505049     -3.887008      2.469273
  H      -8.175847     -3.821705      3.061665
  H      -5.485840     -1.440776      5.375672
  H      -7.990864     -6.473991      6.260304
  H      -9.912224     -8.039295      6.193791
  H     -11.050442     -8.535046      4.017169
  H      -8.335866     -5.911845      1.989016
  H      -1.816022     -3.574842      6.207958
  H      -1.933885     -6.079305      7.895393
  H      -1.962697     -4.367196      8.442820
  H      -4.017914     -3.201880      8.595730
  H       0.068609     -4.213347      4.232582
  H       2.530422     -4.158314      4.121365
  H       3.886355     -4.557789      6.207508
  H       0.280824     -5.060116      8.468398
  N      -2.475465     -3.067919      4.645089
  N      -1.700666     -2.121048      4.679633
  H      -0.998056     -2.206505      5.457626
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.743107263799
  N      -3.235601     -4.030018      2.644158
  C      -2.858922     -4.942882      1.573266
  C      -2.257925     -6.182607      2.191649
  N      -3.162075     -6.612030      3.289416
  C      -4.299516     -7.364161      2.683924
  C      -5.545103     -7.109838      3.508559
  N      -5.546166     -5.699906      3.870486
  Mo     -3.867620     -4.793579      4.422284
  N      -2.082099     -5.374109      5.221791
  C      -1.536791     -6.721237      5.134175
  C      -2.436709     -7.525604      4.220942
  H      -1.512125     -7.199758      6.128008
  H      -0.499034     -6.686855      4.763993
  H      -3.191587     -8.039430      4.827890
  H      -1.873601     -8.268994      3.636871
  H      -6.434562     -7.370862      2.922213
  H      -5.560602     -7.737118      4.421050
  H      -4.471968     -6.987978      1.668932
  H      -4.059466     -8.434606      2.627424
  H      -2.114840     -4.482471      0.914377
  H      -3.746491     -5.204642      0.965027
  H      -1.266252     -5.953740      2.601704
  H      -2.156859     -6.993699      1.454577
  C      -3.034370     -2.619791      2.262294
  C      -4.093636     -2.162947      1.205841
  C      -3.943054     -0.725208      0.811259
  S      -3.676395     -0.223131     -0.725323
  C      -4.033083      0.321388      1.869424
  O      -4.141429      0.074584      3.061274
  C      -1.594628     -2.327926      1.825237
  C      -1.176015     -2.453742      0.489686
  C       0.132840     -2.151559      0.108008
  C       1.066260     -1.708094      1.044153
  C       0.641979     -1.579486      2.360928
  F       1.526115     -1.157328      3.303837
  C      -0.653490     -1.882553      2.764303
  C      -6.871825     -5.098144      4.231004
  C      -7.160022     -3.822914      3.386678
  C      -6.920537     -2.517573      4.110716
  S      -8.016913     -1.261107      4.016046
  C      -5.735821     -2.337072      4.853274
  O      -4.815002     -3.247083      4.876679
  C      -8.025238     -6.079212      4.139072
  C      -8.477123     -6.706852      5.305349
  C      -9.549382     -7.601186      5.262243
  C     -10.186830     -7.885669      4.054658
  C      -9.721660     -7.254805      2.905119
  F     -10.324855     -7.519808      1.719553
  C      -8.657901     -6.362320      2.919774
  C      -1.515059     -4.646348      6.366899
  C      -2.242800     -5.112904      7.688910
  C      -3.708198     -5.034620      7.451478
  S      -4.408030     -6.293506      6.590195
  C      -4.505545     -3.906956      7.952863
  O      -5.664219     -3.661363      7.636216
  C       0.001105     -4.688995      6.393999
  C       0.668212     -4.403395      5.189036
  C       2.057529     -4.359804      5.130491
  C       2.818282     -4.611328      6.275112
  C       2.141950     -4.896507      7.456153
  F       2.858061     -5.136294      8.579863
  C       0.751363     -4.942322      7.543549
  H      -3.234399     -2.012304      3.139183
  H      -5.079655     -2.275886      1.683403
  H      -4.053024     -2.790323      0.308703
  H      -3.982729      1.364924      1.489966
  H      -1.883422     -2.753175     -0.282253
  H       0.426336     -2.253518     -0.936118
  H       2.090739     -1.459855      0.768798
  H      -0.920950     -1.731647      3.852647
  H      -6.820665     -4.796240      5.292155
  H      -6.533671     -3.860341      2.478798
  H      -8.206683     -3.816735      3.068216
  H      -5.540213     -1.404842      5.388595
  H      -7.990898     -6.485856      6.255885
  H      -9.896493     -8.077259      6.178590
  H     -11.028416     -8.573980      3.995625
  H      -8.343930     -5.900403      1.983846
  H      -1.793907     -3.600563      6.294835
  H      -1.936271     -6.140835      7.923446
  H      -1.944725     -4.438136      8.505030
  H      -3.971517     -3.250137      8.679530
  H       0.084210     -4.185735      4.294536
  H       2.547203     -4.113940      4.187166
  H       3.906429     -4.580640      6.264050
  H       0.295470     -5.164256      8.507017
  N      -2.470637     -3.006055      4.694267
  N      -1.708230     -2.071873      4.714985
  H      -0.990495     -2.140419      5.491999
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.768051566512
  N      -3.230069     -4.004536      2.638055
  C      -2.855808     -4.926969      1.573912
  C      -2.252928     -6.161373      2.191520
  N      -3.157288     -6.593294      3.286682
  C      -4.300659     -7.338353      2.680144
  C      -5.543330     -7.087965      3.504166
  N      -5.551545     -5.678852      3.869694
  Mo     -3.867314     -4.768965      4.432503
  N      -2.070304     -5.372714      5.249917
  C      -1.538753     -6.725584      5.137390
  C      -2.437731     -7.515821      4.213515
  H      -1.522680     -7.220899      6.123883
  H      -0.498207     -6.691916      4.773326
  H      -3.198374     -8.031845      4.812009
  H      -1.879220     -8.257758      3.622336
  H      -6.432558     -7.348064      2.916115
  H      -5.560430     -7.721205      4.413134
  H      -4.470481     -6.956790      1.666473
  H      -4.059607     -8.408825      2.618519
  H      -2.112905     -4.471135      0.909928
  H      -3.743694     -5.192408      0.966194
  H      -1.261156     -5.935477      2.604082
  H      -2.153369     -6.974435      1.455184
  C      -3.028967     -2.596378      2.236868
  C      -4.096255     -2.164451      1.179135
  C      -3.964536     -0.732081      0.758387
  S      -3.711244     -0.241706     -0.781530
  C      -4.068071      0.330572      1.809620
  O      -4.174609      0.092449      3.002174
  C      -1.588034     -2.312100      1.789054
  C      -1.183300     -2.456298      0.449577
  C       0.123022     -2.168072      0.048598
  C       1.071650     -1.720852      0.968799
  C       0.660823     -1.573480      2.287935
  F       1.559459     -1.150455      3.217972
  C      -0.631756     -1.860323      2.710428
  C      -6.883751     -5.082794      4.230885
  C      -7.183955     -3.807739      3.392533
  C      -6.962673     -2.499865      4.115485
  S      -8.059479     -1.248783      4.022187
  C      -5.776014     -2.310284      4.861609
  O      -4.848637     -3.206622      4.890574
  C      -8.026317     -6.075612      4.136481
  C      -8.468966     -6.714264      5.300967
  C      -9.531094     -7.621171      5.254628
  C     -10.166936     -7.907679      4.046246
  C      -9.710873     -7.265298      2.898889
  F     -10.313512     -7.531910      1.713444
  C      -8.658106     -6.359879      2.916387
  C      -1.505255     -4.678133      6.411157
  C      -2.238110     -5.162540      7.728845
  C      -3.697556     -5.067724      7.484429
  S      -4.402175     -6.296106      6.591540
  C      -4.480038     -3.929577      8.005661
  O      -5.632500     -3.659389      7.694398
  C       0.010962     -4.723788      6.437811
  C       0.680636     -4.400708      5.242972
  C       2.070820     -4.346948      5.192539
  C       2.828497     -4.629270      6.332794
  C       2.148981     -4.953483      7.501699
  F       2.862449     -5.224105      8.620118
  C       0.757931     -5.007334      7.582449
  H      -3.233851     -1.974159      3.103254
  H      -5.078714     -2.278777      1.665294
  H      -4.057875     -2.806812      0.291748
  H      -4.032521      1.370586      1.415975
  H      -1.902881     -2.759929     -0.310817
  H       0.403465     -2.284955     -0.998509
  H       2.095741     -1.484576      0.679022
  H      -0.888598     -1.692731      3.798279
  H      -6.832629     -4.787343      5.293717
  H      -6.556691     -3.834811      2.484077
  H      -8.230258     -3.811828      3.070753
  H      -5.585434     -1.375266      5.396243
  H      -7.982626     -6.491260      6.251962
  H      -9.871983     -8.106130      6.169713
  H     -11.001073     -8.606082      3.984659
  H      -8.350913     -5.888497      1.981874
  H      -1.782093     -3.627424      6.366411
  H      -1.940090     -6.197251      7.946996
  H      -1.932413     -4.503477      8.556136
  H      -3.931831     -3.299432      8.746988
  H       0.099051     -4.161805      4.351301
  H       2.562589     -4.068148      4.258325
  H       3.917373     -4.592861      6.327770
  H       0.297060     -5.258735      8.537346
  N      -2.465190     -2.950234      4.742924
  N      -1.710034     -2.024492      4.751987
  H      -0.977500     -2.074237      5.525615
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.786062311518
  N      -3.220186     -3.984928      2.632085
  C      -2.850185     -4.914730      1.572752
  C      -2.246852     -6.145714      2.190257
  N      -3.152917     -6.579305      3.282016
  C      -4.302593     -7.315306      2.674599
  C      -5.541142     -7.065952      3.499278
  N      -5.553058     -5.657679      3.865824
  Mo     -3.863766     -4.747960      4.437220
  N      -2.060426     -5.373943      5.270527
  C      -1.540861     -6.730894      5.135527
  C      -2.440402     -7.510118      4.204398
  H      -1.530779     -7.239723      6.115603
  H      -0.498299     -6.698233      4.776252
  H      -3.206096     -8.027713      4.795434
  H      -1.886461     -8.251551      3.607824
  H      -6.430848     -7.324697      2.910781
  H      -5.560662     -7.703884      4.405310
  H      -4.469290     -6.928913      1.662157
  H      -4.062476     -8.386018      2.607983
  H      -2.108037     -4.464194      0.903735
  H      -3.738309     -5.181006      0.965072
  H      -1.255752     -5.923000      2.606481
  H      -2.148011     -6.960790      1.455241
  C      -3.018976     -2.578100      2.218477
  C      -4.095827     -2.167964      1.162483
  C      -3.985207     -0.739569      0.723069
  S      -3.744883     -0.255564     -0.819146
  C      -4.105925      0.332980      1.769710
  O      -4.213347      0.100472      2.962328
  C      -1.580146     -2.297804      1.756110
  C      -1.192792     -2.454677      0.412158
  C       0.109940     -2.179601     -0.008272
  C       1.074906     -1.733932      0.896248
  C       0.680352     -1.572246      2.218324
  F       1.594448     -1.151645      3.135315
  C      -0.608536     -1.842870      2.660126
  C      -6.889586     -5.066174      4.227858
  C      -7.200504     -3.793721      3.392635
  C      -6.994681     -2.484667      4.114769
  S      -8.091129     -1.236977      4.021923
  C      -5.806521     -2.289988      4.863880
  O      -4.874345     -3.174614      4.897356
  C      -8.023651     -6.068778      4.135382
  C      -8.455459     -6.715020      5.299935
  C      -9.508554     -7.632484      5.254779
  C     -10.145711     -7.922508      4.047957
  C      -9.700678     -7.272045      2.900639
  F     -10.305701     -7.541619      1.717181
  C      -8.657705     -6.355506      2.916839
  C      -1.501886     -4.708649      6.443572
  C      -2.238343     -5.208227      7.760053
  C      -3.691607     -5.101496      7.509097
  S      -4.401763     -6.300045      6.585218
  C      -4.461440     -3.954980      8.044090
  O      -5.608543     -3.665139      7.736047
  C       0.014886     -4.753800      6.474113
  C       0.690001     -4.396893      5.291915
  C       2.080549     -4.330965      5.254470
  C       2.832008     -4.637621      6.392676
  C       2.146758     -4.997294      7.547371
  F       2.854564     -5.293088      8.663177
  C       0.755565     -5.061465      7.616540
  H      -3.227021     -1.945957      3.078281
  H      -5.073843     -2.287260      1.656935
  H      -4.059373     -2.821220      0.282609
  H      -4.085661      1.369923      1.365350
  H      -1.924876     -2.759007     -0.336502
  H       0.375596     -2.306965     -1.058427
  H       2.097501     -1.509429      0.591631
  H      -0.853855     -1.663073      3.740699
  H      -6.836448     -4.775314      5.291651
  H      -6.573457     -3.812049      2.483349
  H      -8.246150     -3.807564      3.067463
  H      -5.621045     -1.352422      5.397897
  H      -7.966871     -6.489046      6.249484
  H      -9.841687     -8.123428      6.169991
  H     -10.973174     -8.629409      3.987224
  H      -8.358982     -5.877346      1.982585
  H      -1.778907     -3.654756      6.420144
  H      -1.944805     -6.247526      7.964237
  H      -1.926151     -4.561441      8.594843
  H      -3.902480     -3.347440      8.797200
  H       0.113403     -4.142487      4.400798
  H       2.577267     -4.023119      4.331642
  H       3.920975     -4.593671      6.396968
  H       0.287764     -5.339529      8.561012
  N      -2.458758     -2.903327      4.790646
  N      -1.706546     -1.982602      4.791513
  H      -0.961361     -2.014035      5.559488
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.799361238689
  N      -3.206527     -3.971161      2.625791
  C      -2.842022     -4.906149      1.569456
  C      -2.239103     -6.135250      2.187762
  N      -3.148219     -6.569887      3.275799
  C      -4.303676     -7.296081      2.667265
  C      -5.537694     -7.045170      3.493526
  N      -5.550296     -5.637191      3.858224
  Mo     -3.856770     -4.730535      4.435801
  N      -2.052528     -5.376968      5.283982
  C      -1.542228     -6.736379      5.130350
  C      -2.443367     -7.507558      4.195007
  H      -1.535356     -7.255142      6.105424
  H      -0.498341     -6.704873      4.774424
  H      -3.213242     -8.025994      4.779948
  H      -1.893211     -8.249420      3.595166
  H      -6.428377     -7.302813      2.905626
  H      -5.560187     -7.685967      4.397670
  H      -4.467012     -6.905833      1.655779
  H      -4.066069     -8.367282      2.596232
  H      -2.100542     -4.460904      0.895509
  H      -3.730406     -5.171422      0.961636
  H      -1.249455     -5.914776      2.608439
  H      -2.139549     -6.952310      1.454558
  C      -3.006233     -2.564805      2.205561
  C      -4.095024     -2.171838      1.155192
  C      -4.006442     -0.745458      0.705789
  S      -3.779475     -0.261491     -0.837564
  C      -4.145136      0.329888      1.751468
  O      -4.254671      0.098110      2.943440
  C      -1.573074     -2.285673      1.724519
  C      -1.205403     -2.449851      0.375700
  C       0.093302     -2.186692     -0.063425
  C       1.074824     -1.747173      0.826533
  C       0.698277     -1.575467      2.152145
  F       1.628040     -1.160306      3.056422
  C      -0.586746     -1.830451      2.612361
  C      -6.889426     -5.048851      4.220809
  C      -7.209151     -3.781334      3.384931
  C      -7.015686     -2.471680      4.106248
  S      -8.111233     -1.225680      4.011758
  C      -5.827092     -2.275210      4.858582
  O      -4.891367     -3.151160      4.895609
  C      -8.017577     -6.059084      4.135013
  C      -8.437578     -6.708501      5.302102
  C      -9.483319     -7.634372      5.262983
  C     -10.124585     -7.930159      4.059913
  C      -9.691748     -7.276018      2.910008
  F     -10.301816     -7.550666      1.730410
  C      -8.656847     -6.350451      2.920282
  C      -1.503341     -4.736940      6.466354
  C      -2.243149     -5.250031      7.783099
  C      -3.690585     -5.134171      7.526360
  S      -4.406007     -6.303636      6.571735
  C      -4.450126     -3.981290      8.069877
  O      -5.592600     -3.675920      7.762590
  C       0.014318     -4.779674      6.505163
  C       0.696916     -4.391552      5.337457
  C       2.087320     -4.312291      5.316269
  C       2.830492     -4.638847      6.454186
  C       2.137779     -5.031485      7.593277
  F       2.837815     -5.348488      8.708334
  C       0.746713     -5.107404      7.647391
  H      -3.214327     -1.927486      3.062761
  H      -5.067415     -2.299115      1.658739
  H      -4.061434     -2.831483      0.279909
  H      -4.139376      1.365170      1.341648
  H      -1.949713     -2.751950     -0.361744
  H       0.343540     -2.320275     -1.116696
  H       2.095283     -1.533933      0.507413
  H      -0.820175     -1.641947      3.681771
  H      -6.832819     -4.759565      5.284643
  H      -6.582710     -3.793469      2.474946
  H      -8.253795     -3.804191      3.056028
  H      -5.647026     -1.335443      5.392156
  H      -7.944765     -6.477992      6.248464
  H      -9.807714     -8.127645      6.180195
  H     -10.946604     -8.643868      4.003766
  H      -8.367767     -5.869057      1.984566
  H      -1.781372     -3.681481      6.459576
  H      -1.951138     -6.292477      7.974497
  H      -1.925376     -4.612976      8.622913
  H      -3.883986     -3.391576      8.832251
  H       0.127023     -4.125461      4.445398
  H       2.590820     -3.978079      4.406333
  H       3.919048     -4.586119      6.470098
  H       0.271041     -5.410205      8.580252
  N      -2.452243     -2.864781      4.834920
  N      -1.701630     -1.947457      4.831514
  H      -0.947375     -1.962005      5.592902
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.809309831839
  N      -3.188698     -3.963377      2.617613
  C      -2.830712     -4.902113      1.562893
  C      -2.229107     -6.130421      2.183243
  N      -3.142741     -6.565383      3.267398
  C      -4.303336     -7.281582      2.657574
  C      -5.532613     -7.026560      3.486393
  N      -5.543053     -5.617879      3.845718
  Mo     -3.845719     -4.716615      4.426550
  N      -2.046777     -5.381225      5.290037
  C      -1.542483     -6.741863      5.122023
  C      -2.446053     -7.508055      4.185392
  H      -1.535624     -7.267051      6.093705
  H      -0.498001     -6.711388      4.767614
  H      -3.219331     -8.026283      4.765895
  H      -1.898718     -8.251447      3.584618
  H      -6.424889     -7.283898      2.900475
  H      -5.558040     -7.667774      4.390205
  H      -4.463442     -6.888623      1.646714
  H      -4.069818     -8.353585      2.582968
  H      -2.090010     -4.462197      0.883944
  H      -3.719627     -5.165326      0.955189
  H      -1.241809     -5.910446      2.609286
  H      -2.126798     -6.949521      1.452463
  C      -2.991839     -2.556202      2.195711
  C      -4.095265     -2.174975      1.155387
  C      -4.029489     -0.747994      0.705965
  S      -3.815852     -0.256296     -0.836664
  C      -4.186892      0.322376      1.755366
  O      -4.300337      0.084787      2.945580
  C      -1.567670     -2.275078      1.692846
  C      -1.220573     -2.440386      0.338924
  C       0.074207     -2.187443     -0.116975
  C       1.071697     -1.759035      0.760696
  C       0.713640     -1.582522      2.090417
  F       1.658579     -1.176235      2.983183
  C      -0.567870     -1.822854      2.567054
  C      -6.883151     -5.030991      4.208726
  C      -7.209787     -3.770919      3.367825
  C      -7.024950     -2.460868      4.087991
  S      -8.118373     -1.214484      3.989197
  C      -5.837174     -2.265952      4.844049
  O      -4.899033     -3.136813      4.883149
  C      -8.007854     -6.046697      4.135832
  C      -8.414298     -6.694144      5.308732
  C      -9.454422     -7.626457      5.281795
  C     -10.103357     -7.931134      4.085243
  C      -9.684576     -7.278394      2.929424
  F     -10.303075     -7.561082      1.756211
  C      -8.656065     -6.345773      2.927796
  C      -1.509149     -4.762184      6.480946
  C      -2.253511     -5.287655      7.797769
  C      -3.695789     -5.164365      7.535894
  S      -4.415436     -6.305293      6.550365
  C      -4.446901     -4.005991      8.082347
  O      -5.585208     -3.688559      7.773049
  C       0.009427     -4.801927      6.532588
  C       0.701519     -4.384619      5.381060
  C       2.091323     -4.292107      5.378735
  C       2.824231     -4.635898      6.517935
  C       2.122327     -5.059492      7.640031
  F       2.812544     -5.395523      8.755739
  C       0.731612     -5.147474      7.676156
  H      -3.196486     -1.918328      3.054147
  H      -5.060651     -2.313632      1.669079
  H      -4.065662     -2.835798      0.280977
  H      -4.194272      1.358283      1.346933
  H      -1.976397     -2.737081     -0.388712
  H       0.309439     -2.322284     -1.173488
  H       2.089862     -1.556196      0.428382
  H      -0.790596     -1.628672      3.627250
  H      -6.821244     -4.738997      5.271316
  H      -6.583990     -3.780128      2.457403
  H      -8.253183     -3.801823      3.035031
  H      -5.661955     -1.324761      5.377680
  H      -7.914647     -6.456863      6.249765
  H      -9.768564     -8.117863      6.203509
  H     -10.921253     -8.650155      4.038436
  H      -8.378433     -5.865265      1.988234
  H      -1.788287     -3.705776      6.486937
  H      -1.961233     -6.332288      7.977166
  H      -1.931026     -4.658251      8.640968
  H      -3.876926     -3.428599      8.851463
  H       0.139945     -4.109413      4.486731
  H       2.603186     -3.933868      4.482798
  H       3.911981     -4.574199      6.547501
  H       0.247358     -5.473793      8.596407
  N      -2.445620     -2.835044      4.874268
  N      -1.696238     -1.919940      4.871129
  H      -0.936740     -1.920029      5.626174
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.817090820129
  N      -3.168931     -3.958909      2.608578
  C      -2.817198     -4.899526      1.554067
  C      -2.217404     -6.127695      2.176699
  N      -3.136436     -6.563300      3.256718
  C      -4.300853     -7.270345      2.644929
  C      -5.525801     -7.010469      3.476667
  N      -5.532895     -5.600337      3.828927
  Mo     -3.832260     -4.704981      4.411025
  N      -2.043711     -5.384919      5.290719
  C      -1.541637     -6.745590      5.111615
  C      -2.447422     -7.509136      4.175180
  H      -1.531801     -7.274879      6.081011
  H      -0.497200     -6.714903      4.757002
  H      -3.223273     -8.026758      4.752514
  H      -1.901435     -8.254327      3.575135
  H      -6.419960     -7.268459      2.893625
  H      -5.553390     -7.650441      4.381225
  H      -4.458164     -6.875146      1.634628
  H      -4.071966     -8.343254      2.567085
  H      -2.077392     -4.463688      0.870719
  H      -3.706795     -5.160187      0.946577
  H      -1.233339     -5.906193      2.609019
  H      -2.110017     -6.948301      1.448267
  C      -2.977931     -2.550222      2.187698
  C      -4.097752     -2.174928      1.161396
  C      -4.051840     -0.745712      0.718852
  S      -3.851509     -0.241694     -0.821823
  C      -4.222809      0.314902      1.775318
  O      -4.338955      0.066953      2.963137
  C      -1.564781     -2.266934      1.661051
  C      -1.238195     -2.430414      0.302308
  C       0.053162     -2.187341     -0.168538
  C       1.065779     -1.773112      0.698608
  C       0.726017     -1.594758      2.032687
  F       1.685559     -1.199576      2.914780
  C      -0.552515     -1.820581      2.523746
  C      -6.873124     -5.014167      4.192601
  C      -7.205604     -3.762848      3.343954
  C      -7.026077     -2.452446      4.063057
  S      -8.116415     -1.204148      3.958738
  C      -5.840076     -2.261681      4.823257
  O      -4.900378     -3.130468      4.862208
  C      -7.995582     -6.034047      4.137515
  C      -8.386392     -6.675792      5.318815
  C      -9.421801     -7.613456      5.309091
  C     -10.081444     -7.929582      4.121477
  C      -9.678791     -7.281937      2.957168
  F     -10.308552     -7.575209      1.792612
  C      -8.655779     -6.343469      2.938672
  C      -1.518681     -4.782925      6.490283
  C      -2.268932     -5.320780      7.805797
  C      -3.706813     -5.191102      7.539686
  S      -4.428656     -6.304410      6.523966
  C      -4.451171     -4.028030      8.085772
  O      -5.585582     -3.701123      7.772364
  C       0.000497     -4.819880      6.557520
  C       0.703136     -4.375700      5.422882
  C       2.092065     -4.271791      5.440159
  C       2.813718     -4.631558      6.581375
  C       2.101785     -5.083558      7.685880
  F       2.781114     -5.437543      8.802727
  C       0.711588     -5.182325      7.702930
  H      -3.174840     -1.914503      3.050104
  H      -5.054895     -2.325181      1.686768
  H      -4.074812     -2.833236      0.285078
  H      -4.239093      1.353365      1.373702
  H      -2.004964     -2.719891     -0.416537
  H       0.274304     -2.320760     -1.228201
  H       2.081851     -1.580597      0.354397
  H      -0.765455     -1.621663      3.578428
  H      -6.804638     -4.715902      5.252846
  H      -6.580295     -3.771509      2.433357
  H      -8.247706     -3.800765      3.007518
  H      -5.668640     -1.320534      5.358539
  H      -7.877607     -6.429877      6.252662
  H      -9.723962     -8.100003      6.237289
  H     -10.895932     -8.653114      4.087923
  H      -8.391495     -5.866956      1.993311
  H      -1.798993     -3.726117      6.506350
  H      -1.975314     -6.367038      7.973246
  H      -1.942621     -4.697913      8.651836
  H      -3.879758     -3.457936      8.859349
  H       0.150690     -4.092234      4.525703
  H       2.612973     -3.892104      4.558479
  H       3.900440     -4.562005      6.625356
  H       0.218827     -5.530802      8.610276
  N      -2.440387     -2.812253      4.909545
  N      -1.691988     -1.898356      4.910903
  H      -0.930515     -1.887011      5.661587
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.823359288401
  N      -3.148190     -3.956275      2.599216
  C      -2.802049     -4.897930      1.544038
  C      -2.204450     -6.126187      2.169071
  N      -3.129390     -6.562470      3.244734
  C      -4.296153     -7.261780      2.630335
  C      -5.517576     -6.997043      3.464613
  N      -5.521017     -5.584955      3.808964
  Mo     -3.817357     -4.694543      4.390843
  N      -2.043642     -5.387212      5.288740
  C      -1.540359     -6.746933      5.100954
  C      -2.447476     -7.509678      4.165318
  H      -1.525173     -7.278865      6.068730
  H      -0.496497     -6.714372      4.744683
  H      -3.225477     -8.026218      4.740418
  H      -1.901430     -8.256758      3.567410
  H      -6.413696     -7.256585      2.885018
  H      -5.546262     -7.634425      4.370833
  H      -4.451003     -6.864560      1.620565
  H      -4.071909     -8.335586      2.549655
  H      -2.063352     -4.465226      0.857005
  H      -3.692661     -5.155960      0.937169
  H      -1.224311     -5.901348      2.608357
  H      -2.090031     -6.947834      1.442920
  C      -2.965478     -2.545579      2.180185
  C      -4.103083     -2.171985      1.171523
  C      -4.073696     -0.739767      0.739247
  S      -3.887325     -0.222289     -0.799125
  C      -4.251525      0.309846      1.803919
  O      -4.368282      0.050203      2.989287
  C      -1.564004     -2.260223      1.629580
  C      -1.256377     -2.420047      0.266586
  C       0.032261     -2.186484     -0.216893
  C       1.058487     -1.788159      0.641652
  C       0.735667     -1.610150      1.979981
  F       1.708611     -1.227267      2.852497
  C      -0.540572     -1.821926      2.482978
  C      -6.860932     -4.999022      4.173281
  C      -7.198348     -3.756957      3.315171
  C      -7.021286     -2.446010      4.033104
  S      -8.107499     -1.194521      3.922436
  C      -5.837785     -2.261322      4.797871
  O      -4.897400     -3.130531      4.834336
  C      -7.981510     -6.022177      4.139499
  C      -8.354887     -6.655607      5.330958
  C      -9.385897     -7.597946      5.342109
  C     -10.058447     -7.927368      4.165383
  C      -9.673676     -7.287401      2.990886
  F     -10.316734     -7.593177      1.836854
  C      -8.655791     -6.343920      2.951847
  C      -1.531382     -4.799540      6.497575
  C      -2.288275     -5.350316      7.809726
  C      -3.722505     -5.213944      7.540456
  S      -4.445134     -6.300159      6.496026
  C      -4.460311     -4.046099      8.084759
  O      -5.590927     -3.710953      7.766450
  C      -0.012151     -4.834490      6.580524
  C       0.700662     -4.365377      5.462505
  C       2.088641     -4.252979      5.498034
  C       2.799475     -4.628890      6.640716
  C       2.077993     -5.106899      7.727889
  F       2.746769     -5.478967      8.845171
  C       0.688406     -5.214195      7.726932
  H      -3.150825     -1.913407      3.048142
  H      -5.050790     -2.333049      1.710431
  H      -4.089678     -2.825510      0.291587
  H      -4.273378      1.351742      1.411713
  H      -2.033080     -2.701429     -0.444651
  H       0.240959     -2.316719     -1.279424
  H       2.072852     -1.605685      0.287287
  H      -0.744578     -1.618540      3.535174
  H      -6.785185     -4.691459      5.230159
  H      -6.573022     -3.766825      2.404777
  H      -8.239220     -3.800734      2.975488
  H      -5.668420     -1.322001      5.336861
  H      -7.835230     -6.399699      6.256087
  H      -9.674574     -8.077592      6.278110
  H     -10.869803     -8.654930      4.147951
  H      -8.406414     -5.873640      1.999365
  H      -1.813108     -3.742987      6.522314
  H      -1.993380     -6.398035      7.964879
  H      -1.958618     -4.733896      8.658833
  H      -3.888545     -3.480181      8.861201
  H       0.157006     -4.073132      4.562840
  H       2.618115     -3.854176      4.630096
  H       3.885124     -4.553436      6.698271
  H       0.188197     -5.583674      8.621688
  N      -2.437074     -2.794211      4.940641
  N      -1.689982     -1.880618      4.950368
  H      -0.929462     -1.860874      5.699782
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.828473604951
  N      -3.126945     -3.954316      2.590264
  C      -2.785375     -4.896910      1.534121
  C      -2.190362     -6.125330      2.161864
  N      -3.121488     -6.562166      3.233128
  C      -4.289251     -7.255459      2.615740
  C      -5.508123     -6.986398      3.451799
  N      -5.508264     -5.572142      3.788143
  Mo     -3.801430     -4.684399      4.368312
  N      -2.046192     -5.387800      5.287127
  C      -1.538940     -6.745774      5.092054
  C      -2.446235     -7.509146      4.157387
  H      -1.516455     -7.279677      6.058432
  H      -0.496182     -6.709457      4.732731
  H      -3.226385     -8.023899      4.730928
  H      -1.899048     -8.258258      3.562843
  H      -6.406137     -7.248245      2.875991
  H      -5.536654     -7.620221      4.360380
  H      -4.441932     -6.856235      1.606526
  H      -4.069212     -8.330058      2.532619
  H      -2.047930     -4.466498      0.844060
  H      -3.677411     -5.152409      0.928503
  H      -1.214670     -5.895844      2.608628
  H      -2.067409     -6.947633      1.437957
  C      -2.955090     -2.541503      2.172438
  C      -4.111136     -2.168102      1.183937
  C      -4.096687     -0.732684      0.763117
  S      -3.924549     -0.201987     -0.772824
  C      -4.278007      0.306142      1.836094
  O      -4.394180      0.034819      3.019089
  C      -1.565070     -2.254034      1.599258
  C      -1.274081     -2.409993      0.232805
  C       0.012471     -2.185424     -0.261106
  C       1.050457     -1.802901      0.590437
  C       0.742643     -1.626270      1.932656
  F       1.727428     -1.255772      2.796721
  C      -0.531911     -1.824823      2.445231
  C      -6.847865     -4.986068      4.152320
  C      -7.188772     -3.753123      3.283750
  C      -7.012142     -2.441165      4.000051
  S      -8.093163     -1.185489      3.881838
  C      -5.831789     -2.263697      4.769986
  O      -4.891463     -3.135219      4.801857
  C      -7.966890     -6.011399      4.140701
  C      -8.323380     -6.635086      5.342612
  C      -9.350510     -7.581066      5.375327
  C     -10.036103     -7.924069      4.209983
  C      -9.668705     -7.293158      3.025119
  F     -10.325122     -7.611783      1.882093
  C      -8.655302     -6.345850      2.964779
  C      -1.545858     -4.812739      6.505612
  C      -2.308835     -5.376996      7.812616
  C      -3.740298     -5.232692      7.542024
  S      -4.463715     -6.291846      6.471206
  C      -4.469900     -4.059051      8.084806
  O      -5.596346     -3.714816      7.761706
  C      -0.027009     -4.846758      6.601846
  C       0.694237     -4.354961      5.499010
  C       2.081391     -4.237400      5.549477
  C       2.783293     -4.629903      6.692113
  C       2.053983     -5.131237      7.763354
  F       2.713912     -5.521671      8.879555
  C       0.664952     -5.244309      7.747463
  H      -3.126078     -1.913226      3.046419
  H      -5.048477     -2.339687      1.737420
  H      -4.108654     -2.815600      0.299495
  H      -4.303618      1.351709      1.454257
  H      -2.059516     -2.683889     -0.471724
  H       0.210642     -2.312016     -1.326073
  H       2.063509     -1.630004      0.227638
  H      -0.727602     -1.616768      3.496451
  H      -6.765332     -4.666969      5.205004
  H      -6.562324     -3.765483      2.374304
  H      -8.228404     -3.801542      2.940832
  H      -5.662565     -1.327997      5.314790
  H      -7.792892     -6.368904      6.258618
  H      -9.626053     -8.052715      6.319308
  H     -10.844745     -8.654849      4.209243
  H      -8.420472     -5.882988      2.004979
  H      -1.829277     -3.756844      6.538265
  H      -2.013648     -6.426294      7.955059
  H      -1.975558     -4.767708      8.665309
  H      -3.896823     -3.495782      8.862258
  H       0.157927     -4.053355      4.597992
  H       2.617864     -3.821962      4.693806
  H       3.868018     -4.550859      6.760867
  H       0.159132     -5.633259      8.630693
  N      -2.435401     -2.778521      4.967918
  N      -1.690635     -1.864064      4.989114
  H      -0.933701     -1.838100      5.740633
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.832625150213
  N      -3.106189     -3.951435      2.581685
  C      -2.768103     -4.895554      1.524843
  C      -2.176350     -6.124299      2.155675
  N      -3.113662     -6.561501      3.222622
  C      -4.281415     -7.250451      2.602272
  C      -5.498379     -6.978409      3.439889
  N      -5.496180     -5.562156      3.769120
  Mo     -3.785559     -4.673771      4.345285
  N      -2.051483     -5.386648      5.287814
  C      -1.538132     -6.742084      5.085419
  C      -2.444690     -7.507019      4.151735
  H      -1.506429     -7.278183      6.050090
  H      -0.497137     -6.699872      4.721463
  H      -3.227242     -8.019116      4.724236
  H      -1.895803     -8.258414      3.561489
  H      -6.398339     -7.243168      2.868377
  H      -5.524885     -7.608362      4.351123
  H      -4.432610     -6.848830      1.593842
  H      -4.064696     -8.325615      2.516659
  H      -2.031751     -4.467055      0.832386
  H      -3.661976     -5.148484      0.921098
  H      -1.205381     -5.889688      2.610205
  H      -2.044050     -6.946885      1.433890
  C      -2.946938     -2.536637      2.163059
  C      -4.119246     -2.163162      1.193872
  C      -4.116728     -0.724965      0.783386
  S      -3.954695     -0.183055     -0.750046
  C      -4.300889      0.304795      1.863417
  O      -4.418397      0.023308      3.044085
  C      -1.567256     -2.247205      1.570477
  C      -1.290146     -2.399870      0.201392
  C      -0.005145     -2.183575     -0.300877
  C       1.042592     -1.815601      0.545106
  C       0.747425     -1.640802      1.890693
  F       1.742164     -1.281933      2.747644
  C      -0.525954     -1.827346      2.410728
  C      -6.835725     -4.976331      4.132640
  C      -7.179386     -3.751751      3.253942
  C      -7.001849     -2.438181      3.967917
  S      -8.077399     -1.178138      3.841692
  C      -5.824678     -2.267966      4.742769
  O      -4.884664     -3.142794      4.767801
  C      -7.953164     -6.003188      4.141875
  C      -8.294441     -6.617559      5.353198
  C      -9.318084     -7.566359      5.405647
  C     -10.015607     -7.921618      4.250985
  C      -9.663941     -7.299324      3.056883
  F     -10.332540     -7.629471      1.924166
  C      -8.654461     -6.349139      2.977002
  C      -1.561457     -4.823072      6.515823
  C      -2.328418     -5.401742      7.816503
  C      -3.758249     -5.248066      7.547783
  S      -4.484180     -6.279382      6.453336
  C      -4.476519     -4.067486      8.091478
  O      -5.598656     -3.712305      7.765934
  C      -0.043110     -4.856995      6.621761
  C       0.684397     -4.345195      5.532063
  C       2.071029     -4.226111      5.593282
  C       2.766424     -4.635649      6.734024
  C       2.031333     -5.157195      7.791451
  F       2.684611     -5.566272      8.904827
  C       0.642634     -5.272898      7.764563
  H      -3.102325     -1.911567      3.042482
  H      -5.046924     -2.343674      1.760110
  H      -4.126776     -2.804557      0.304952
  H      -4.327635      1.353656      1.491108
  H      -2.083101     -2.667420     -0.497188
  H       0.184472     -2.306645     -1.367817
  H       2.054687     -1.651498      0.175553
  H      -0.713906     -1.614491      3.461436
  H      -6.747314     -4.644856      5.180701
  H      -6.551145     -3.767165      2.345933
  H      -8.217925     -3.803912      2.908287
  H      -5.653930     -1.337574      5.295367
  H      -7.754327     -6.341954      6.260673
  H      -9.581779     -8.030361      6.356789
  H     -10.821843     -8.654924      4.265582
  H      -8.432763     -5.893358      2.010692
  H      -1.846885     -3.768012      6.555954
  H      -2.034252     -6.452896      7.945425
  H      -1.990522     -4.801100      8.673519
  H      -3.899611     -3.507753      8.868690
  H       0.153541     -4.033790      4.631154
  H       2.612643     -3.796831      4.747802
  H       3.850537     -4.555630      6.810881
  H       0.133039     -5.679382      8.637669
  N      -2.434976     -2.763514      4.991726
  N      -1.693966     -1.847025      5.026887
  H      -0.943081     -1.816567      5.783606
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.835977998692
  N      -3.086933     -3.946005      2.572506
  C      -2.751266     -4.892608      1.515631
  C      -2.163811     -6.121993      2.149902
  N      -3.107136     -6.559408      3.212587
  C      -4.274201     -7.245314      2.589515
  C      -5.489323     -6.972686      3.429539
  N      -5.486363     -5.554965      3.753780
  Mo     -3.771206     -4.662147      4.322559
  N      -2.060139     -5.384033      5.291312
  C      -1.538936     -6.735901      5.080060
  C      -2.444234     -7.502757      4.147298
  H      -1.495998     -7.275348      6.042162
  H      -0.500465     -6.685389      4.709806
  H      -3.229588     -8.011266      4.719136
  H      -1.893588     -8.256815      3.562005
  H      -6.391452     -7.240826      2.863074
  H      -5.511240     -7.599383      4.343096
  H      -4.425137     -6.840261      1.582423
  H      -4.059502     -8.320676      2.500518
  H      -2.015245     -4.466252      0.821549
  H      -3.647170     -5.142631      0.913958
  H      -1.197557     -5.882723      2.612257
  H      -2.022107     -6.944465      1.429931
  C      -2.940497     -2.529757      2.150512
  C      -4.124501     -2.156396      1.196611
  C      -4.128930     -0.716267      0.793095
  S      -3.970326     -0.166947     -0.738207
  C      -4.315466      0.307599      1.877688
  O      -4.436270      0.019067      3.056394
  C      -1.568843     -2.239107      1.543345
  C      -1.301898     -2.389830      0.172552
  C      -0.017820     -2.180779     -0.335619
  C       1.037133     -1.824757      0.506493
  C       0.751366     -1.651630      1.854625
  F       1.753489     -1.302257      2.706276
  C      -0.521410     -1.828033      2.379825
  C      -6.826128     -4.970579      4.117091
  C      -7.173298     -3.753075      3.229956
  C      -6.994024     -2.437302      3.940799
  S      -8.065036     -1.173735      3.807479
  C      -5.819204     -2.273237      4.718930
  O      -4.879237     -3.151380      4.734835
  C      -7.941394     -5.999100      4.144958
  C      -8.268453     -6.606211      5.364041
  C      -9.288538     -7.557696      5.433503
  C      -9.996983     -7.922950      4.288527
  C      -9.660016     -7.307237      3.086858
  F     -10.339689     -7.646619      1.963430
  C      -8.654397     -6.354421      2.990106
  C      -1.578612     -4.831174      6.528203
  C      -2.346290     -5.426086      7.821774
  C      -3.775783     -5.261762      7.559374
  S      -4.507698     -6.263319      6.443985
  C      -4.478843     -4.073860      8.108797
  O      -5.596283     -3.704435      7.784182
  C      -0.060529     -4.865086      6.640260
  C       0.671373     -4.335844      5.561724
  C       2.057894     -4.218893      5.629803
  C       2.748929     -4.646047      6.766862
  C       2.009735     -5.184704      7.812621
  F       2.658308     -5.612792      8.921564
  C       0.621083     -5.299864      7.778427
  H      -3.080957     -1.906637      3.034222
  H      -5.045044     -2.342497      1.771642
  H      -4.139551     -2.792861      0.304149
  H      -4.339324      1.358890      1.512370
  H      -2.100724     -2.652613     -0.521159
  H       0.165667     -2.301010     -1.403966
  H       2.048690     -1.668099      0.132190
  H      -0.702840     -1.610361      3.429989
  H      -6.732461     -4.627441      5.160599
  H      -6.543758     -3.771325      2.323043
  H      -8.211258     -3.808538      2.883188
  H      -5.645795     -1.349460      5.280845
  H      -7.719811     -6.322706      6.263858
  H      -9.541187     -8.015718      6.390545
  H     -10.800742     -8.658605      4.316441
  H      -8.444761     -5.904097      2.018557
  H      -1.866613     -3.777057      6.575695
  H      -2.054318     -6.479423      7.935520
  H      -2.002374     -4.836530      8.684179
  H      -3.894032     -3.520043      8.884378
  H       0.144264     -4.013930      4.662298
  H       2.603202     -3.778503      4.792527
  H       3.832799     -4.567727      6.848840
  H       0.109053     -5.721960      8.642660
  N      -2.435898     -2.748150      5.011864
  N      -1.700351     -1.828486      5.063017
  H      -0.958017     -1.794794      5.827691
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.838718836108
  N      -3.068566     -3.938923      2.562144
  C      -2.734616     -4.889492      1.506403
  C      -2.152810     -6.119748      2.144909
  N      -3.101998     -6.556481      3.203578
  C      -4.268207     -7.239935      2.578226
  C      -5.481171     -6.969077      3.422040
  N      -5.478710     -5.550526      3.743896
  Mo     -3.758320     -4.650224      4.301012
  N      -2.071706     -5.381229      5.298118
  C      -1.541542     -6.728500      5.076337
  C      -2.445614     -7.497287      4.144764
  H      -1.485618     -7.272533      6.034949
  H      -0.506326     -6.667814      4.698354
  H      -3.234430     -8.000724      4.716407
  H      -1.893766     -8.255000      3.565291
  H      -6.385726     -7.240566      2.861181
  H      -5.496355     -7.593613      4.337199
  H      -4.420172     -6.830195      1.573140
  H      -4.054451     -8.315157      2.484591
  H      -1.997618     -4.466435      0.811411
  H      -3.632445     -5.136266      0.906563
  H      -1.190835     -5.877057      2.614634
  H      -2.002627     -6.942118      1.426654
  C      -2.934587     -2.522063      2.134983
  C      -4.127526     -2.150246      1.193788
  C      -4.136959     -0.708839      0.794019
  S      -3.980167     -0.155079     -0.735863
  C      -4.324503      0.311553      1.881541
  O      -4.448099      0.018431      3.058782
  C      -1.568691     -2.230207      1.517375
  C      -1.308470     -2.380221      0.145569
  C      -0.024970     -2.176541     -0.366508
  C       1.034800     -1.828843      0.473061
  C       0.755395     -1.657091      1.822925
  F       1.762325     -1.313813      2.670880
  C      -0.517030     -1.826310      2.351579
  C      -6.818821     -4.967768      4.106307
  C      -7.168970     -3.756029      3.211750
  C      -6.987501     -2.437204      3.917992
  S      -8.054819     -1.171008      3.777286
  C      -5.814454     -2.277699      4.698059
  O      -4.874514     -3.158956      4.704180
  C      -7.931925     -5.997790      4.149065
  C      -8.247443     -6.599749      5.373864
  C      -9.264437     -7.553481      5.456298
  C      -9.981580     -7.926125      4.319039
  C      -9.656554     -7.314965      3.111819
  F     -10.344954     -7.661015      1.995712
  C      -8.654195     -6.360028      3.002181
  C      -1.596837     -4.837814      6.542602
  C      -2.361432     -5.450644      7.828786
  C      -3.791844     -5.274355      7.578004
  S      -4.535092     -6.243587      6.444826
  C      -4.475500     -4.079792      8.139829
  O      -5.588600     -3.693246      7.822048
  C      -0.078526     -4.870846      6.657331
  C       0.655698     -4.326597      5.587737
  C       2.042460     -4.214181      5.658867
  C       2.731462     -4.658673      6.790607
  C       1.990059     -5.211570      7.827164
  F       2.636101     -5.658068      8.930298
  C       0.601223     -5.324055      7.789357
  H      -3.061859     -1.900224      3.022152
  H      -5.042643     -2.339978      1.775642
  H      -4.148275     -2.783239      0.298889
  H      -4.346459      1.364335      1.520539
  H      -2.111473     -2.640187     -0.544355
  H       0.154478     -2.294702     -1.435791
  H       2.046007     -1.677398      0.095628
  H      -0.693367     -1.604051      3.401248
  H      -6.721382     -4.614286      5.145680
  H      -6.538350     -3.777457      2.305715
  H      -8.206709     -3.814067      2.864899
  H      -5.637649     -1.360830      5.269391
  H      -7.692185     -6.310210      6.267641
  H      -9.508152     -8.007281      6.417684
  H     -10.783139     -8.663737      4.357206
  H      -8.454133     -5.913512      2.026869
  H      -1.888101     -3.784757      6.597101
  H      -2.072756     -6.506428      7.925390
  H      -2.009789     -4.874923      8.697529
  H      -3.878806     -3.536755      8.914053
  H       0.130528     -3.993852      4.691072
  H       2.589930     -3.764991      4.827759
  H       3.815428     -4.583817      6.874704
  H       0.088167     -5.759788      8.646164
  N      -2.436713     -2.732893      5.027508
  N      -1.708488     -1.808958      5.095786
  H      -0.976823     -1.772633      5.870428
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.841031115760
  N      -3.051078     -3.931424      2.551628
  C      -2.718093     -4.887183      1.498300
  C      -2.143155     -6.118536      2.141766
  N      -3.097946     -6.553529      3.196855
  C      -4.263647     -7.234650      2.570075
  C      -5.473662     -6.967858      3.419631
  N      -5.472479     -5.549120      3.741830
  Mo     -3.746543     -4.639316      4.282459
  N      -2.085046     -5.379616      5.308511
  C      -1.545300     -6.721247      5.074813
  C      -2.448753     -7.491751      4.145192
  H      -1.474739     -7.270825      6.029107
  H      -0.514070     -6.649119      4.687789
  H      -3.241639     -7.988371      4.717317
  H      -1.896779     -8.254425      3.572347
  H      -6.380935     -7.242264      2.864785
  H      -5.480467     -7.591562      4.335424
  H      -4.418283     -6.818886      1.567804
  H      -4.049964     -8.309410      2.470224
  H      -1.978605     -4.468561      0.803211
  H      -3.617266     -5.130531      0.899431
  H      -1.184727     -5.874018      2.617992
  H      -1.986040     -6.940979      1.425123
  C      -2.929275     -2.514789      2.118432
  C      -4.129585     -2.146740      1.187975
  C      -4.144247     -0.704765      0.788714
  S      -3.990255     -0.149556     -0.740787
  C      -4.332517      0.314406      1.877452
  O      -4.454715      0.019445      3.054269
  C      -1.567738     -2.221335      1.493160
  C      -1.312304     -2.371612      0.120713
  C      -0.029565     -2.170879     -0.394528
  C       1.033427     -1.827439      0.442837
  C       0.758635     -1.656679      1.793911
  F       1.768596     -1.315701      2.638851
  C      -0.513121     -1.822275      2.325562
  C      -6.813262     -4.967132      4.100818
  C      -7.163968     -3.760144      3.198846
  C      -6.980591     -2.437449      3.898991
  S      -8.044852     -1.169525      3.749166
  C      -5.809385     -2.280658      4.680682
  O      -4.869555     -3.164592      4.678084
  C      -7.925229     -5.997860      4.152510
  C      -8.235448     -6.596173      5.380518
  C      -9.250821     -7.551037      5.469704
  C      -9.971882     -7.928421      4.336425
  C      -9.652577     -7.320377      3.126159
  F     -10.344908     -7.670487      2.013729
  C      -8.651887     -6.364440      3.009776
  C      -1.614619     -4.843848      6.558874
  C      -2.372019     -5.475430      7.838046
  C      -3.804452     -5.285993      7.604725
  S      -4.565557     -6.220603      6.457880
  C      -4.464769     -4.086489      8.186456
  O      -5.572859     -3.678468      7.880282
  C      -0.095474     -4.874512      6.672831
  C       0.638589     -4.317536      5.609635
  C       2.025816     -4.210315      5.680027
  C       2.715470     -4.670688      6.805053
  C       1.974198     -5.235397      7.835187
  F       2.620301     -5.698545      8.931390
  C       0.585053     -5.344519      7.797509
  H      -3.045728     -1.893720      3.008225
  H      -5.040154     -2.339137      1.775825
  H      -4.154527     -2.778073      0.291904
  H      -4.352572      1.367816      1.518128
  H      -2.118385     -2.630818     -0.565933
  H       0.146894     -2.287756     -1.464469
  H       2.044084     -1.678556      0.062869
  H      -0.685326     -1.595976      3.374999
  H      -6.714970     -4.604758      5.136726
  H      -6.531639     -3.785639      2.294107
  H      -8.201418     -3.819792      2.851567
  H      -5.629230     -1.370073      5.260368
  H      -7.677574     -6.302543      6.271269
  H      -9.490481     -8.001873      6.433529
  H     -10.772221     -8.667080      4.380052
  H      -8.456238     -5.920520      2.032393
  H      -1.909681     -3.791910      6.619806
  H      -2.087609     -6.533777      7.915785
  H      -2.010640     -4.915933      8.713509
  H      -3.851117     -3.558065      8.957652
  H       0.113350     -3.974494      4.716878
  H       2.573562     -3.754065      4.852989
  H       3.799787     -4.599802      6.888267
  H       0.072726     -5.791953      8.648666
  N      -2.435930     -2.719087      5.039334
  N      -1.716924     -1.789807      5.124944
  H      -0.997293     -1.750906      5.910604
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.843075414549
  N      -3.034492     -3.924261      2.541429
  C      -2.701636     -4.886000      1.491687
  C      -2.134670     -6.118737      2.140584
  N      -3.094786     -6.550932      3.192505
  C      -4.260632     -7.229568      2.565466
  C      -5.466502     -6.968825      3.423051
  N      -5.466812     -5.550407      3.747721
  Mo     -3.735712     -4.630274      4.267329
  N      -2.099460     -5.379938      5.321363
  C      -1.549988     -6.715031      5.075208
  C      -2.453645     -7.486840      4.148465
  H      -1.463772     -7.270499      6.024680
  H      -0.523315     -6.630969      4.678297
  H      -3.251218     -7.974752      4.721743
  H      -1.902906     -8.255900      3.582987
  H      -6.376803     -7.245648      2.874650
  H      -5.463660     -7.592706      4.338653
  H      -4.419868     -6.806600      1.566848
  H      -4.046359     -8.303564      2.457823
  H      -1.958100     -4.472719      0.797530
  H      -3.601161     -5.125868      0.892314
  H      -1.178956     -5.874096      2.622349
  H      -1.972437     -6.941461      1.425396
  C      -2.924344     -2.508494      2.102024
  C      -4.130680     -2.145932      1.179977
  C      -4.151384     -0.704035      0.778741
  S      -4.000118     -0.149700     -0.751136
  C      -4.340637      0.315637      1.867249
  O      -4.464456      0.020716      3.043776
  C      -1.566202     -2.212958      1.471206
  C      -1.314363     -2.364120      0.098335
  C      -0.032730     -2.163836     -0.419820
  C       1.032299     -1.820827      0.415299
  C       0.761036     -1.650723      1.767228
  F       1.772770     -1.308593      2.609384
  C      -0.509555     -1.816216      2.301905
  C      -6.808684     -4.967570      4.099622
  C      -7.156905     -3.764994      3.189309
  C      -6.972242     -2.437688      3.881874
  S      -8.033984     -1.168977      3.720650
  C      -5.803430     -2.281662      4.665808
  O      -4.863798     -3.167664      4.657138
  C      -7.920895     -5.997960      4.154527
  C      -8.232930     -6.592798      5.383755
  C      -9.248461     -7.547454      5.473920
  C      -9.968028     -7.928096      4.340758
  C      -9.647309     -7.323107      3.129383
  F     -10.338192     -7.675851      2.016881
  C      -8.646437     -6.367480      3.011955
  C      -1.631057     -4.849881      6.575974
  C      -2.377668     -5.500041      7.848633
  C      -3.813018     -5.296289      7.638600
  S      -4.598954     -6.194546      6.482973
  C      -4.446404     -4.094598      8.247997
  O      -5.551297     -3.664675      7.963133
  C      -0.110535     -4.876776      6.686100
  C       0.621191     -4.309291      5.626884
  C       2.008991     -4.206797      5.693494
  C       2.701625     -4.680801      6.810998
  C       1.962595     -5.255236      7.837276
  F       2.611065     -5.732568      8.925959
  C       0.573116     -5.361221      7.802774
  H      -3.032820     -1.887647      2.993543
  H      -5.037435     -2.340491      1.772871
  H      -4.158184     -2.777205      0.283826
  H      -4.365645      1.368559      1.506668
  H      -2.122654     -2.624414     -0.585357
  H       0.141346     -2.280129     -1.490234
  H       2.042079     -1.671929      0.032976
  H      -0.678448     -1.586701      3.351479
  H      -6.712758     -4.597118      5.132520
  H      -6.522022     -3.795965      2.286538
  H      -8.193811     -3.825334      2.840709
  H      -5.620880     -1.376116      5.252183
  H      -7.676814     -6.296278      6.274612
  H      -9.489608     -7.995528      6.438687
  H     -10.768320     -8.666773      4.385362
  H      -8.449445     -5.926048      2.033714
  H      -1.929988     -3.799021      6.642689
  H      -2.098682     -6.560986      7.906251
  H      -2.004487     -4.958752      8.730701
  H      -3.813669     -3.588392      9.018840
  H       0.094235     -3.957169      4.738729
  H       2.555312     -3.744829      4.868712
  H       3.786435     -4.613556      6.890949
  H       0.063145     -5.818456      8.650081
  N      -2.432700     -2.707967      5.047595
  N      -1.724819     -1.772335      5.150451
  H      -1.018285     -1.730753      5.947746
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.844945949953
  N      -3.019553     -3.917557      2.531934
  C      -2.685844     -4.885274      1.486483
  C      -2.127479     -6.119732      2.140725
  N      -3.092662     -6.548625      3.189545
  C      -4.259187     -7.224453      2.563039
  C      -5.459559     -6.971917      3.430866
  N      -5.461437     -5.554234      3.759919
  Mo     -3.726643     -4.623780      4.255422
  N      -2.115406     -5.382634      5.335226
  C      -1.556190     -6.710439      5.076724
  C      -2.460509     -7.482918      4.153229
  H      -1.454396     -7.271724      6.021135
  H      -0.534297     -6.614410      4.669946
  H      -3.263468     -7.960505      4.727859
  H      -1.912275     -8.259468      3.595593
  H      -6.373071     -7.250726      2.889188
  H      -5.445949     -7.596984      4.345362
  H      -4.424958     -6.792980      1.569030
  H      -4.043609     -8.297314      2.445804
  H      -1.936865     -4.477655      0.794517
  H      -3.584406     -5.121780      0.884679
  H      -1.173757     -5.876565      2.627296
  H      -1.961784     -6.942707      1.426573
  C      -2.920209     -2.503095      2.086854
  C      -4.131018     -2.146947      1.170407
  C      -4.157474     -0.705780      0.765305
  S      -4.010390     -0.154341     -0.765800
  C      -4.348176      0.315672      1.852338
  O      -4.460768      0.023191      3.030474
  C      -1.564703     -2.204937      1.452382
  C      -1.315531     -2.357246      0.079241
  C      -0.035366     -2.154892     -0.441654
  C       1.030612     -1.808881      0.391169
  C       0.762015     -1.639319      1.743703
  F       1.774493     -1.293069      2.583159
  C      -0.506911     -1.808074      2.281480
  C      -6.805021     -4.969135      4.100955
  C      -7.148640     -3.771231      3.181275
  C      -6.963894     -2.438900      3.865361
  S      -8.023831     -1.170576      3.691008
  C      -5.798209     -2.281412      4.652713
  O      -4.858443     -3.168273      4.641711
  C      -7.918244     -5.998625      4.155288
  C      -8.237102     -6.589137      5.384746
  C      -9.253943     -7.542700      5.472549
  C      -9.968036     -7.926581      4.337049
  C      -9.640798     -7.325611      3.125438
  F     -10.326345     -7.681014      2.010501
  C      -8.638556     -6.371176      3.010252
  C      -1.647019     -4.856558      6.592929
  C      -2.380162     -5.524359      7.859332
  C      -3.818982     -5.305552      7.677584
  S      -4.635927     -6.166598      6.518391
  C      -4.423035     -4.105827      8.322351
  O      -5.522108     -3.648401      8.060726
  C      -0.124711     -4.878188      6.696750
  C       0.602940     -4.302207      5.639422
  C       1.991314     -4.203119      5.700155
  C       2.688759     -4.687991      6.809913
  C       1.953728     -5.270475      7.834459
  F       2.606433     -5.759175      8.915539
  C       0.563991     -5.374272      7.805303
  H      -3.023931     -1.881898      2.979260
  H      -5.034835     -2.342813      1.767252
  H      -4.159781     -2.779587      0.275157
  H      -4.367720      1.368206      1.490105
  H      -2.125167     -2.620266     -0.601871
  H       0.136830     -2.271102     -1.512397
  H       2.039182     -1.657507      0.006614
  H      -0.673428     -1.576579      3.331545
  H      -6.714229     -4.590881      5.130917
  H      -6.510638     -3.808770      2.280988
  H      -8.184755     -3.831878      2.830584
  H      -5.615355     -1.379224      5.243916
  H      -7.685904     -6.289854      6.277753
  H      -9.500484     -7.987382      6.437537
  H     -10.769044     -8.664599      4.380019
  H      -8.436231     -5.932940      2.031652
  H      -1.949901     -3.806738      6.664829
  H      -2.107860     -6.587860      7.896296
  H      -1.993619     -5.002810      8.747642
  H      -3.765273     -3.622289      9.086995
  H       0.073088     -3.942798      4.756015
  H       2.534818     -3.736437      4.876213
  H       3.774096     -4.623422      6.884956
  H       0.057793     -5.839648      8.650376
  N      -2.427599     -2.700657      5.052801
  N      -1.732853     -1.757700      5.173014
  H      -1.040450     -1.713409      5.982448
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.846681468218
  N      -3.003290     -3.912247      2.521814
  C      -2.667886     -4.885360      1.480941
  C      -2.119395     -6.122235      2.140279
  N      -3.090175     -6.546953      3.185487
  C      -4.258131     -7.218793      2.559559
  C      -5.451819     -6.975883      3.439532
  N      -5.454425     -5.559244      3.774870
  Mo     -3.717849     -4.620373      4.244242
  N      -2.132696     -5.388595      5.347781
  C      -1.564093     -6.708887      5.078316
  C      -2.469000     -7.480854      4.157274
  H      -1.448598     -7.275510      6.017891
  H      -0.546574     -6.601741      4.663045
  H      -3.278733     -7.946133      4.732631
  H      -1.924548     -8.266084      3.608176
  H      -6.368818     -7.255790      2.904789
  H      -5.426626     -7.603228      4.351893
  H      -4.431745     -6.777413      1.571151
  H      -4.041240     -8.290240      2.430939
  H      -1.911828     -4.483639      0.792828
  H      -3.563954     -5.118249      0.874313
  H      -1.167087     -5.882566      2.631444
  H      -1.951978     -6.945396      1.426667
  C      -2.913687     -2.499256      2.072655
  C      -4.127865     -2.149389      1.159393
  C      -4.161688     -0.708815      0.751504
  S      -4.015767     -0.158836     -0.780048
  C      -4.354724      0.313516      1.837720
  O      -4.481217      0.021104      3.014384
  C      -1.560174     -2.197368      1.436388
  C      -1.312639     -2.350296      0.063080
  C      -0.034160     -2.143319     -0.460047
  C       1.031599     -1.791759      0.370834
  C       0.764724     -1.623283      1.723829
  F       1.776948     -1.270834      2.560915
  C      -0.502211     -1.798454      2.264395
  C      -6.799670     -4.969863      4.103227
  C      -7.137922     -3.777713      3.172705
  C      -6.953018     -2.439630      3.846234
  S      -8.011144     -1.172231      3.657260
  C      -5.790588     -2.278532      4.637390
  O      -4.850861     -3.165583      4.628957
  C      -7.914736     -5.997547      4.156878
  C      -8.241869     -6.581655      5.387044
  C      -9.261141     -7.532893      5.473119
  C      -9.969335     -7.920789      4.335363
  C      -9.633960     -7.326001      3.122903
  F     -10.313811     -7.684906      2.005632
  C      -8.629212     -6.374061      3.009305
  C      -1.663486     -4.864602      6.608168
  C      -2.382979     -5.546996      7.868168
  C      -3.825419     -5.312921      7.717064
  S      -4.677248     -6.137582      6.559652
  C      -4.399548     -4.118102      8.399309
  O      -5.498392     -3.642168      8.173547
  C      -0.139247     -4.879863      6.704645
  C       0.583552     -4.297953      5.647410
  C       1.972423     -4.200887      5.701325
  C       2.675563     -4.693375      6.804011
  C       1.945396     -5.281797      7.828613
  F       2.603282     -5.778652      8.902840
  C       0.555498     -5.384275      7.805863
  H      -3.016092     -1.877860      2.965460
  H      -5.029592     -2.347761      1.758547
  H      -4.155822     -2.783214      0.264886
  H      -4.397302      1.363965      1.471245
  H      -2.122598     -2.617248     -0.616153
  H       0.136832     -2.259386     -1.531019
  H       2.038738     -1.635583     -0.015572
  H      -0.667550     -1.566696      3.315478
  H      -6.714474     -4.583370      5.130217
  H      -6.497594     -3.823785      2.274536
  H      -8.173496     -3.838399      2.820626
  H      -5.609331     -1.377392      5.230673
  H      -7.695950     -6.279091      6.282258
  H      -9.514181     -7.972569      6.438733
  H     -10.771938     -8.657160      4.377174
  H      -8.420493     -5.940668      2.029872
  H      -1.970267     -3.815776      6.683752
  H      -2.119075     -6.613054      7.886052
  H      -1.982953     -5.045457      8.762139
  H      -3.722638     -3.667391      9.167584
  H       0.050395     -3.933539      4.768176
  H       2.512413     -3.730781      4.877085
  H       3.761388     -4.630497      6.873423
  H       0.053875     -5.855802      8.650193
  N      -2.418400     -2.699006      5.053155
  N      -1.738641     -1.747947      5.191542
  H      -1.061849     -1.701587      6.013911
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.848343373819
  N      -2.988877     -3.907647      2.512294
  C      -2.650679     -4.884492      1.475495
  C      -2.112359     -6.124485      2.138746
  N      -3.088941     -6.545090      3.179651
  C      -4.258917     -7.211784      2.553853
  C      -5.444601     -6.980617      3.447798
  N      -5.447192     -5.565537      3.791996
  Mo     -3.712032     -4.619895      4.234267
  N      -2.153248     -5.397205      5.357994
  C      -1.574634     -6.709613      5.078417
  C      -2.479893     -7.480120      4.158869
  H      -1.446901     -7.281297      6.013252
  H      -0.561112     -6.591486      4.656018
  H      -3.297155     -7.932099      4.734274
  H      -1.940344     -8.274366      3.618057
  H      -6.365468     -7.260543      2.920216
  H      -5.406852     -7.612013      4.356432
  H      -4.441651     -6.758756      1.572310
  H      -4.040465     -8.281354      2.411519
  H      -1.886445     -4.487905      0.792959
  H      -3.542483     -5.113770      0.861489
  H      -1.161012     -5.890059      2.634384
  H      -1.944715     -6.947405      1.424826
  C      -2.907340     -2.496187      2.060940
  C      -4.123024     -2.151923      1.147606
  C      -4.161055     -0.712687      0.735185
  S      -4.020643     -0.166924     -0.798292
  C      -4.355075      0.312303      1.818916
  O      -4.454963      0.024938      2.999349
  C      -1.555308     -2.189795      1.424568
  C      -1.308284     -2.342930      0.051272
  C      -0.031678     -2.128607     -0.473374
  C       1.032407     -1.768664      0.356068
  C       0.766102     -1.601535      1.709331
  F       1.776888     -1.240449      2.544316
  C      -0.498566     -1.786298      2.252107
  C      -6.794605     -4.971578      4.106870
  C      -7.128946     -3.786724      3.164869
  C      -6.945457     -2.442769      3.827025
  S      -8.002890     -1.177643      3.623653
  C      -5.785953     -2.274922      4.621757
  O      -4.845301     -3.159997      4.620916
  C      -7.910569     -5.998450      4.160587
  C      -8.245139     -6.574626      5.392294
  C      -9.266146     -7.524124      5.478408
  C      -9.968479     -7.918125      4.339240
  C      -9.625673     -7.331127      3.125009
  F     -10.299971     -7.695696      2.006252
  C      -8.619122     -6.381173      3.011237
  C      -1.682406     -4.873818      6.620776
  C      -2.387815     -5.568205      7.874376
  C      -3.833662     -5.319519      7.755770
  S      -4.722919     -6.109850      6.605574
  C      -4.380151     -4.134911      8.479105
  O      -5.474961     -3.636930      8.283989
  C      -0.156293     -4.881096      6.708858
  C       0.561011     -4.295689      5.650065
  C       1.950302     -4.198953      5.696783
  C       2.659775     -4.695423      6.793462
  C       1.935191     -5.287772      7.819683
  F       2.598956     -5.789356      8.888138
  C       0.545315     -5.390211      7.803852
  H      -3.012002     -1.874238      2.953471
  H      -5.023773     -2.350614      1.748103
  H      -4.150049     -2.788429      0.254947
  H      -4.380516      1.362890      1.451122
  H      -2.117340     -2.615223     -0.626926
  H       0.138997     -2.244546     -1.544421
  H       2.037892     -1.605265     -0.031651
  H      -0.664537     -1.556060      3.304188
  H      -6.715156     -4.577057      5.131071
  H      -6.487428     -3.841764      2.268149
  H      -8.164217     -3.848527      2.812252
  H      -5.609560     -1.372028      5.213975
  H      -7.704531     -6.267185      6.289135
  H      -9.525021     -7.957531      6.445313
  H     -10.772209     -8.653269      4.381187
  H      -8.404801     -5.953971      2.030283
  H      -1.994027     -3.826163      6.698981
  H      -2.133851     -6.636858      7.874572
  H      -1.974154     -5.086942      8.773383
  H      -3.679720     -3.708953      9.240795
  H       0.024358     -3.929093      4.774034
  H       2.486340     -3.726817      4.871270
  H       3.745996     -4.632976      6.856892
  H       0.048982     -5.866050      8.648836
  N      -2.408877     -2.702471      5.049832
  N      -1.746749     -1.742182      5.207373
  H      -1.087448     -1.693729      6.043644
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.849846840799
  N      -2.973284     -3.907734      2.506859
  C      -2.630567     -4.886326      1.473423
  C      -2.103270     -6.129882      2.139848
  N      -3.086752     -6.544820      3.175772
  C      -4.259740     -7.203927      2.548714
  C      -5.437185     -6.984044      3.456623
  N      -5.437015     -5.570975      3.811916
  Mo     -3.705657     -4.622194      4.227777
  N      -2.173867     -5.408782      5.367444
  C      -1.584953     -6.714053      5.079452
  C      -2.491461     -7.482525      4.161602
  H      -1.446011     -7.289754      6.010101
  H      -0.575270     -6.585802      4.650621
  H      -3.316599     -7.919768      4.737193
  H      -1.958697     -8.286438      3.628605
  H      -6.362281     -7.261370      2.935611
  H      -5.388300     -7.621212      4.360086
  H      -4.450785     -6.737551      1.575023
  H      -4.041248     -8.271458      2.390781
  H      -1.857314     -4.493635      0.798380
  H      -3.516078     -5.112092      0.849309
  H      -1.152589     -5.902302      2.639999
  H      -1.937201     -6.952848      1.425573
  C      -2.899861     -2.497649      2.054658
  C      -4.117677     -2.160078      1.140327
  C      -4.163282     -0.722052      0.725098
  S      -4.026800     -0.178667     -0.809632
  C      -4.359606      0.304421      1.806870
  O      -4.464446      0.018881      2.987352
  C      -1.550276     -2.184408      1.417428
  C      -1.304082     -2.337276      0.044106
  C      -0.030108     -2.112545     -0.482529
  C       1.031478     -1.741447      0.345030
  C       0.765981     -1.575859      1.698686
  F       1.774885     -1.203609      2.530714
  C      -0.495691     -1.773198      2.244084
  C      -6.787190     -4.969652      4.107713
  C      -7.113158     -3.794142      3.151283
  C      -6.932201     -2.444166      3.801534
  S      -7.986427     -1.180005      3.579837
  C      -5.777668     -2.268786      4.603349
  O      -4.836112     -3.151056      4.617145
  C      -7.905286     -5.994600      4.160830
  C      -8.250884     -6.559115      5.394787
  C      -9.274879     -7.505464      5.481323
  C      -9.969213     -7.907808      4.340305
  C      -9.615534     -7.332266      3.123673
  F     -10.282235     -7.704774      2.003020
  C      -8.605818     -6.385780      3.009352
  C      -1.699429     -4.884653      6.631662
  C      -2.390817     -5.588695      7.879355
  C      -3.838662     -5.323407      7.794392
  S      -4.767793     -6.081636      6.656803
  C      -4.358323     -4.153650      8.562066
  O      -5.449906     -3.636919      8.401201
  C      -0.171875     -4.883146      6.709393
  C       0.538674     -4.297004      5.646755
  C       1.928317     -4.199030      5.685153
  C       2.645319     -4.695507      6.776766
  C       1.927603     -5.289456      7.806707
  F       2.598399     -5.792061      8.870371
  C       0.537927     -5.393061      7.799072
  H      -3.009132     -1.875049      2.946331
  H      -5.017245     -2.361692      1.741682
  H      -4.142318     -2.798897      0.249284
  H      -4.404792      1.352940      1.435146
  H      -2.111528     -2.616835     -0.633005
  H       0.140217     -2.228340     -1.553640
  H       2.034678     -1.568381     -0.044372
  H      -0.663070     -1.546032      3.296797
  H      -6.716179     -4.566265      5.128644
  H      -6.468055     -3.860337      2.257977
  H      -8.146998     -3.856615      2.794646
  H      -5.609329     -1.360979      5.190666
  H      -7.717331     -6.245038      6.293500
  H      -9.542217     -7.929599      6.450020
  H     -10.775069     -8.640594      4.382475
  H      -8.383484     -5.967681      2.026276
  H      -2.017129     -3.838511      6.711699
  H      -2.150309     -6.660449      7.862567
  H      -1.961606     -5.128714      8.782234
  H      -3.635452     -3.751420      9.316051
  H      -0.002352     -3.931433      4.773176
  H       2.459535     -3.726545      4.856945
  H       3.731861     -4.632231      6.833264
  H       0.048131     -5.871109      8.646581
  N      -2.396371     -2.711144      5.045296
  N      -1.753994     -1.740885      5.222018
  H      -1.113503     -1.689382      6.072462
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.851055696255
  N      -2.960796     -3.910993      2.504656
  C      -2.610478     -4.888015      1.472691
  C      -2.094200     -6.135785      2.140392
  N      -3.084884     -6.545086      3.171002
  C      -4.261322     -7.195004      2.541465
  C      -5.430494     -6.986770      3.463469
  N      -5.426462     -5.576328      3.832298
  Mo     -3.701116     -4.626110      4.222804
  N      -2.195791     -5.422069      5.373582
  C      -1.595164     -6.720506      5.077978
  C      -2.502964     -7.486867      4.161502
  H      -1.445310     -7.299567      6.004674
  H      -0.589451     -6.581390      4.643387
  H      -3.334827     -7.910529      4.737538
  H      -1.977560     -8.299500      3.634716
  H      -6.360095     -7.260030      2.949158
  H      -5.371133     -7.631176      4.360551
  H      -4.460224     -6.713448      1.576791
  H      -4.043649     -8.260074      2.365863
  H      -1.827869     -4.496168      0.807692
  H      -3.487500     -5.110057      0.835575
  H      -1.144164     -5.915838      2.645045
  H      -1.930741     -6.958525      1.425295
  C      -2.894256     -2.501628      2.052243
  C      -4.112563     -2.169751      1.134484
  C      -4.160575     -0.734227      0.712045
  S      -4.030323     -0.199614     -0.826545
  C      -4.352304      0.298887      1.787723
  O      -4.440829      0.022140      2.971707
  C      -1.546760     -2.180537      1.415171
  C      -1.299354     -2.333240      0.042274
  C      -0.027933     -2.095139     -0.484704
  C       1.028775     -1.709494      0.342151
  C       0.762044     -1.544872      1.695782
  F       1.767001     -1.158100      2.525428
  C      -0.496782     -1.757633      2.242135
  C      -6.780138     -4.967761      4.107028
  C      -7.097053     -3.803497      3.135059
  C      -6.919735     -2.447654      3.773629
  S      -7.970544     -1.184411      3.533273
  C      -5.771527     -2.263930      4.584558
  O      -4.827783     -3.141587      4.617296
  C      -7.900376     -5.990791      4.162165
  C      -8.253963     -6.543167      5.399350
  C      -9.280612     -7.486385      5.489355
  C      -9.969941     -7.897471      4.348498
  C      -9.608627     -7.333722      3.128602
  F     -10.270619     -7.714573      2.007982
  C      -8.596050     -6.390722      3.010782
  C      -1.715608     -4.896510      6.638381
  C      -2.394178     -5.607983      7.881648
  C      -3.842401     -5.325182      7.829106
  S      -4.810300     -6.055558      6.708129
  C      -4.334504     -4.167331      8.633731
  O      -5.431362     -3.649521      8.520481
  C      -0.187212     -4.885663      6.705214
  C       0.516470     -4.301474      5.637225
  C       1.906303     -4.200658      5.667877
  C       2.630815     -4.692943      6.756283
  C       1.920156     -5.286184      7.791241
  F       2.597843     -5.785839      8.852034
  C       0.530871     -5.392302      7.791401
  H      -3.009467     -1.877791      2.942306
  H      -5.011823     -2.370103      1.736595
  H      -4.136208     -2.813469      0.247011
  H      -4.396440      1.345258      1.410143
  H      -2.103378     -2.622325     -0.634841
  H       0.143872     -2.211087     -1.555546
  H       2.029636     -1.524345     -0.047684
  H      -0.668046     -1.534153      3.294568
  H      -6.717878     -4.554624      5.124128
  H      -6.447705     -3.881307      2.245918
  H      -8.128914     -3.867675      2.772923
  H      -5.614691     -1.349182      5.164524
  H      -7.724881     -6.222283      6.298248
  H      -9.553750     -7.900935      6.460551
  H     -10.777785     -8.627898      4.393097
  H      -8.368559     -5.981986      2.024956
  H      -2.040721     -3.852370      6.719346
  H      -2.169608     -6.682996      7.850423
  H      -1.948324     -5.168116      8.786387
  H      -3.602746     -3.803142      9.398587
  H      -0.029006     -3.940153      4.764842
  H       2.432744     -3.729550      4.836125
  H       3.717524     -4.627356      6.806164
  H       0.047960     -5.870449      8.642759
  N      -2.388099     -2.722228      5.040905
  N      -1.768970     -1.740561      5.237347
  H      -1.150433     -1.683345      6.103344
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.851960003226
  N      -2.948825     -3.918978      2.505401
  C      -2.588194     -4.892286      1.473455
  C      -2.084112     -6.144961      2.141322
  N      -3.082649     -6.547995      3.166460
  C      -4.263066     -7.186733      2.533166
  C      -5.425089     -6.988955      3.467731
  N      -5.416025     -5.581662      3.851906
  Mo     -3.696004     -4.631683      4.219031
  N      -2.217281     -5.438546      5.379082
  C      -1.605017     -6.730965      5.076346
  C      -2.513848     -7.494856      4.160227
  H      -1.445434     -7.312947      5.999273
  H      -0.603172     -6.580797      4.637012
  H      -3.351283     -7.906808      4.736609
  H      -1.995693     -8.315040      3.638236
  H      -6.359150     -7.256459      2.959357
  H      -5.357700     -7.641415      4.357786
  H      -4.467927     -6.688712      1.578102
  H      -4.047927     -8.249181      2.338975
  H      -1.795731     -4.499059      0.821009
  H      -3.455205     -5.109564      0.821318
  H      -1.134817     -5.933382      2.650663
  H      -1.924069     -6.967581      1.425435
  C      -2.889130     -2.509226      2.052842
  C      -4.107803     -2.183314      1.131744
  C      -4.160442     -0.749716      0.704277
  S      -4.037081     -0.221562     -0.837410
  C      -4.349925      0.288335      1.774966
  O      -4.437180      0.017494      2.960523
  C      -1.543674     -2.177743      1.416887
  C      -1.293150     -2.329261      0.044638
  C      -0.024377     -2.074774     -0.481157
  C       1.025390     -1.672538      0.346309
  C       0.755542     -1.509776      1.699651
  F       1.754367     -1.106243      2.528154
  C      -0.500468     -1.740619      2.245310
  C      -6.772618     -4.965041      4.103930
  C      -7.077573     -3.812837      3.115209
  C      -6.903054     -2.450949      3.741445
  S      -7.947944     -1.187109      3.479456
  C      -5.763036     -2.260139      4.563776
  O      -4.817423     -3.133672      4.617956
  C      -7.896079     -5.984866      4.163245
  C      -8.255926     -6.524910      5.404147
  C      -9.285817     -7.464062      5.499358
  C      -9.972671     -7.883221      4.359941
  C      -9.605504     -7.331495      3.136380
  F     -10.265000     -7.720068      2.016954
  C      -8.589465     -6.392856      3.013388
  C      -1.730461     -4.911797      6.644057
  C      -2.398079     -5.630836      7.883741
  C      -3.844558     -5.327706      7.860490
  S      -4.848044     -6.032011      6.756689
  C      -4.308545     -4.182026      8.700487
  O      -5.390215     -3.631346      8.599267
  C      -0.201838     -4.891265      6.700444
  C       0.494235     -4.308597      5.626844
  C       1.883961     -4.203122      5.649809
  C       2.616507     -4.689374      6.735456
  C       1.913650     -5.282101      7.775807
  F       2.598651     -5.776936      8.834251
  C       0.524909     -5.392695      7.783676
  H      -3.010333     -1.884813      2.941599
  H      -5.006815     -2.384547      1.733762
  H      -4.129218     -2.830595      0.246850
  H      -4.411280      1.331614      1.391568
  H      -2.092254     -2.629580     -0.633363
  H       0.150440     -2.190120     -1.551557
  H       2.023798     -1.472969     -0.042697
  H      -0.676949     -1.521860      3.296978
  H      -6.718810     -4.540592      5.116635
  H      -6.422373     -3.903477      2.231762
  H      -8.106650     -3.878283      2.745352
  H      -5.618115     -1.337810      5.135138
  H      -7.729341     -6.197578      6.302179
  H      -9.563352     -7.868804      6.473405
  H     -10.783036     -8.610582      4.408276
  H      -8.358231     -5.993703      2.024517
  H      -2.063904     -3.870076      6.726289
  H      -2.191679     -6.709021      7.838469
  H      -1.934679     -5.211405      8.789236
  H      -3.549961     -3.824338      9.441868
  H      -0.056486     -3.952299      4.755789
  H       2.404968     -3.733117      4.814190
  H       3.703230     -4.619800      6.778740
  H       0.049580     -5.870997      8.639140
  N      -2.382626     -2.735775      5.040236
  N      -1.788828     -1.742835      5.256977
  H      -1.194833     -1.678124      6.139294
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.852605468555
  N      -2.940232     -3.926588      2.503543
  C      -2.566664     -4.896136      1.471783
  C      -2.075680     -6.153647      2.140007
  N      -3.081359     -6.550371      3.160511
  C      -4.265715     -7.178259      2.524069
  C      -5.421478     -6.990575      3.469977
  N      -5.408681     -5.586755      3.869759
  Mo     -3.691282     -4.634520      4.212722
  N      -2.237612     -5.452616      5.383202
  C      -1.614080     -6.738968      5.073028
  C      -2.523210     -7.501191      4.156847
  H      -1.444742     -7.323445      5.992261
  H      -0.616346     -6.577013      4.629033
  H      -3.364493     -7.904401      4.733641
  H      -2.010603     -8.327201      3.638749
  H      -6.359831     -7.252949      2.967374
  H      -5.346893     -7.650679      4.353307
  H      -4.475911     -6.664075      1.578631
  H      -4.053643     -8.237920      2.311749
  H      -1.763697     -4.500304      0.834019
  H      -3.422909     -5.107794      0.803881
  H      -1.127175     -5.949842      2.653725
  H      -1.918916     -6.976537      1.423855
  C      -2.885742     -2.516019      2.049548
  C      -4.102674     -2.195239      1.124400
  C      -4.156207     -0.763962      0.689369
  S      -4.041257     -0.245420     -0.856408
  C      -4.340582      0.281123      1.753721
  O      -4.413812      0.019265      2.942329
  C      -1.540656     -2.175286      1.417396
  C      -1.283498     -2.327436      0.046579
  C      -0.016676     -2.056151     -0.475524
  C       1.023598     -1.634863      0.354264
  C       0.747302     -1.472373      1.706407
  F       1.736878     -1.048842      2.535514
  C      -0.506638     -1.721892      2.248875
  C      -6.766922     -4.963171      4.100727
  C      -7.060368     -3.823587      3.094682
  C      -6.887543     -2.455002      3.707072
  S      -7.925624     -1.190601      3.420590
  C      -5.756289     -2.257758      4.540309
  O      -4.809100     -3.128384      4.613458
  C      -7.893432     -5.979569      4.167979
  C      -8.255518     -6.508449      5.413151
  C      -9.288289     -7.443555      5.515801
  C      -9.976426     -7.869789      4.379712
  C      -9.607380     -7.329037      3.151954
  F     -10.267820     -7.724273      2.035431
  C      -8.588271     -6.394659      3.021583
  C      -1.744034     -4.925469      6.648192
  C      -2.401247     -5.655124      7.884028
  C      -3.844882     -5.331175      7.887852
  S      -4.879226     -6.008819      6.798422
  C      -4.278057     -4.194898      8.758470
  O      -5.358305     -3.636396      8.695377
  C      -0.215406     -4.895456      6.695733
  C       0.474036     -4.314375      5.617060
  C       1.863694     -4.205806      5.633076
  C       2.603153     -4.686131      6.716588
  C       1.907050     -5.277342      7.762100
  F       2.598214     -5.767361      8.818817
  C       0.518805     -5.391772      7.776623
  H      -3.011288     -1.891355      2.937534
  H      -5.002783     -2.394095      1.725385
  H      -4.122277     -2.846968      0.242703
  H      -4.404058      1.321886      1.364040
  H      -2.075934     -2.640909     -0.633320
  H       0.163701     -2.172068     -1.544931
  H       2.019974     -1.420265     -0.031980
  H      -0.690054     -1.506064      3.299341
  H      -6.719361     -4.524700      5.107795
  H      -6.398747     -3.927286      2.217619
  H      -8.086504     -3.890672      2.717037
  H      -5.621049     -1.329437      5.104543
  H      -7.728992     -6.174900      6.308945
  H      -9.567323     -7.839204      6.493131
  H     -10.789177     -8.594070      4.433717
  H      -8.356176     -6.004368      2.029407
  H      -2.086310     -3.886597      6.733329
  H      -2.212386     -6.735581      7.822222
  H      -1.920351     -5.257158      8.790020
  H      -3.510098     -3.874866      9.507235
  H      -0.081444     -3.962378      4.747269
  H       2.380148     -3.738323      4.793433
  H       3.689884     -4.613461      6.753840
  H       0.050168     -5.870212      8.635630
  N      -2.384526     -2.744356      5.042255
  N      -1.817917     -1.740434      5.279174
  H      -1.252640     -1.665355      6.179167
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.853030878282
  N      -2.935297     -3.933972      2.499659
  C      -2.546379     -4.898603      1.467748
  C      -2.068732     -6.161430      2.135643
  N      -3.080613     -6.552341      3.151969
  C      -4.268703     -7.168557      2.511540
  C      -5.419657     -6.991773      3.466027
  N      -5.404323     -5.592504      3.883773
  Mo     -3.687384     -4.636006      4.205036
  N      -2.256835     -5.467239      5.386598
  C      -1.622865     -6.747456      5.068048
  C      -2.530722     -7.507428      4.149084
  H      -1.445552     -7.335221      5.983222
  H      -0.628685     -6.573393      4.621130
  H      -3.374647     -7.906282      4.724763
  H      -2.021274     -8.336492      3.632863
  H      -6.361372     -7.248438      2.967034
  H      -5.340302     -7.660987      4.341692
  H      -4.482714     -6.637410      1.576160
  H      -4.060136     -8.225068      2.280479
  H      -1.732071     -4.498347      0.847612
  H      -3.390834     -5.103425      0.782993
  H      -1.120613     -5.965950      2.653082
  H      -1.915975     -6.984454      1.418944
  C      -2.882984     -2.521744      2.044946
  C      -4.094160     -2.204807      1.112545
  C      -4.143970     -0.776208      0.667349
  S      -4.033206     -0.270409     -0.882920
  C      -4.318515      0.278387      1.723930
  O      -4.382187      0.027368      2.915451
  C      -1.536234     -2.172000      1.421205
  C      -1.268148     -2.325500      0.052626
  C      -0.002975     -2.034882     -0.462857
  C       1.024079     -1.590458      0.371276
  C       0.737109     -1.427531      1.721167
  F       1.713037     -0.979452      2.553124
  C      -0.514967     -1.699075      2.257640
  C      -6.762669     -4.963737      4.098458
  C      -7.049121     -3.837231      3.076159
  C      -6.876300     -2.461634      3.673197
  S      -7.907523     -1.197158      3.361255
  C      -5.752724     -2.257441      4.514758
  O      -4.804051     -3.125941      4.605624
  C      -7.891134     -5.977159      4.179157
  C      -8.248671     -6.496080      5.429963
  C      -9.283343     -7.427504      5.544562
  C      -9.978779     -7.859972      4.415185
  C      -9.614599     -7.329050      3.181847
  F     -10.281893     -7.729878      2.071412
  C      -8.593346     -6.398610      3.039617
  C      -1.757100     -4.940724      6.651746
  C      -2.407542     -5.679451      7.884879
  C      -3.848051     -5.336504      7.909075
  S      -4.905393     -5.993051      6.831164
  C      -4.253416     -4.203337      8.798781
  O      -5.325176     -3.627406      8.754500
  C      -0.228592     -4.903181      6.692408
  C       0.454723     -4.323897      5.608833
  C       1.844319     -4.214038      5.617474
  C       2.590338     -4.689868      6.698391
  C       1.900479     -5.278603      7.749294
  F       2.597460     -5.764401      8.804147
  C       0.512554     -5.395299      7.770805
  H      -3.013734     -1.897917      2.932730
  H      -4.998278     -2.397824      1.709266
  H      -4.110539     -2.861805      0.234633
  H      -4.383217      1.315826      1.325784
  H      -2.051408     -2.654517     -0.630655
  H       0.186031     -2.151968     -1.530650
  H       2.018470     -1.358321     -0.009957
  H      -0.707438     -1.485982      3.306849
  H      -6.717342     -4.509617      5.098881
  H      -6.383189     -3.953325      2.204088
  H      -8.073334     -3.906757      2.693795
  H      -5.625020     -1.324127      5.072565
  H      -7.718328     -6.156205      6.321143
  H      -9.558711     -7.814878      6.526245
  H     -10.793483     -8.581288      4.478625
  H      -8.365595     -6.016378      2.043341
  H      -2.107038     -3.904660      6.739985
  H      -2.234727     -6.761446      7.808629
  H      -1.912250     -5.300062      8.790882
  H      -3.473175     -3.907627      9.544652
  H      -0.105615     -3.973817      4.741309
  H       2.356423     -3.749667      4.773619
  H       3.677164     -4.615614      6.729241
  H       0.050318     -5.873835      8.633117
  N      -2.392842     -2.751936      5.048586
  N      -1.855450     -1.737061      5.305893
  H      -1.325164     -1.648976      6.225602
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.853378835524
  N      -2.929276     -3.945646      2.497475
  C      -2.523806     -4.906493      1.467193
  C      -2.059309     -6.173699      2.136870
  N      -3.077392     -6.556700      3.149628
  C      -4.269053     -7.160112      2.504101
  C      -5.418299     -6.991160      3.461345
  N      -5.399090     -5.597117      3.896965
  Mo     -3.679466     -4.636965      4.202034
  N      -2.269055     -5.482659      5.394936
  C      -1.630228     -6.759845      5.071308
  C      -2.536445     -7.516116      4.147665
  H      -1.450375     -7.350165      5.983987
  H      -0.637620     -6.578937      4.624027
  H      -3.383637     -7.912141      4.720343
  H      -2.028987     -8.347274      3.632930
  H      -6.361710     -7.239449      2.961163
  H      -5.340818     -7.670306      4.329333
  H      -4.482933     -6.613377      1.577443
  H      -4.065414     -8.213982      2.256689
  H      -1.697912     -4.501881      0.865919
  H      -3.356066     -5.105243      0.766044
  H      -1.111127     -5.986577      2.657169
  H      -1.911483     -6.998062      1.420798
  C      -2.881539     -2.531477      2.041737
  C      -4.088615     -2.223667      1.103200
  C      -4.149166     -0.794912      0.657929
  S      -4.049070     -0.289603     -0.892987
  C      -4.336670      0.258305      1.714014
  O      -4.395664      0.007782      2.905882
  C      -1.534310     -2.167793      1.427162
  C      -1.254488     -2.322536      0.060836
  C       0.007082     -2.007649     -0.448807
  C       1.018698     -1.534977      0.388750
  C       0.720382     -1.372272      1.736142
  F       1.679811     -0.895529      2.571147
  C      -0.527797     -1.671089      2.267338
  C      -6.755262     -4.960813      4.093079
  C      -7.030608     -3.848321      3.052364
  C      -6.855718     -2.465014      3.631463
  S      -7.875185     -1.198850      3.286359
  C      -5.742326     -2.254572      4.483933
  O      -4.794702     -3.123467      4.595977
  C      -7.887418     -5.969313      4.185761
  C      -8.245887     -6.474916      5.441888
  C      -9.284245     -7.400695      5.566564
  C      -9.983503     -7.840808      4.442400
  C      -9.618806     -7.323083      3.203793
  F     -10.289579     -7.730634      2.097890
  C      -8.593352     -6.398675      3.051527
  C      -1.762395     -4.955881      6.658548
  C      -2.410924     -5.696652      7.892042
  C      -3.848085     -5.335225      7.926351
  S      -4.922011     -5.982133      6.860472
  C      -4.229016     -4.192040      8.815481
  O      -5.290092     -3.596769      8.774259
  C      -0.234241     -4.916773      6.692139
  C       0.441856     -4.340645      5.602194
  C       1.831497     -4.234156      5.599006
  C       2.585421     -4.708702      6.675029
  C       1.902661     -5.292333      7.733580
  F       2.606916     -5.775871      8.784625
  C       0.514644     -5.406916      7.766158
  H      -3.019558     -1.910005      2.929926
  H      -4.996460     -2.423283      1.692471
  H      -4.094155     -2.879904      0.224519
  H      -4.412171      1.294696      1.315009
  H      -2.027082     -2.670774     -0.625127
  H       0.204920     -2.126050     -1.514861
  H       2.009556     -1.281375      0.011978
  H      -0.727816     -1.461775      3.316317
  H      -6.713432     -4.489151      5.085715
  H      -6.358029     -3.979081      2.187489
  H      -8.052080     -3.918562      2.662977
  H      -5.619594     -1.315981      5.034075
  H      -7.715177     -6.127050      6.329686
  H      -9.560212     -7.777148      6.552345
  H     -10.801547     -8.557581      4.513944
  H      -8.365461     -6.027290      2.051238
  H      -2.115299     -3.921066      6.748166
  H      -2.253352     -6.780148      7.807756
  H      -1.904986     -5.329346      8.796949
  H      -3.440367     -3.911977      9.558473
  H      -0.125034     -3.988679      4.739554
  H       2.337919     -3.774280      4.749074
  H       3.672643     -4.636873      6.696362
  H       0.059394     -5.883955      8.632982
  N      -2.398452     -2.761393      5.058683
  N      -1.890096     -1.736180      5.333027
  H      -1.398684     -1.633236      6.272155
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.853747119806
  N      -2.936712     -3.947728      2.489195
  C      -2.513936     -4.902623      1.459531
  C      -2.058259     -6.174222      2.128641
  N      -3.080187     -6.554137      3.137778
  C      -4.274323     -7.146162      2.487257
  C      -5.421421     -6.989135      3.447416
  N      -5.401490     -5.601443      3.901820
  Mo     -3.678988     -4.633086      4.194800
  N      -2.281538     -5.494811      5.394909
  C      -1.641638     -6.769813      5.064464
  C      -2.545667     -7.519760      4.133134
  H      -1.462969     -7.365078      5.973990
  H      -0.648936     -6.584720      4.619328
  H      -3.395508     -7.917884      4.700458
  H      -2.037926     -8.349407      3.616263
  H      -6.365735     -7.230521      2.945295
  H      -5.345006     -7.679973      4.306268
  H      -4.489412     -6.584350      1.569713
  H      -4.073441     -8.196630      2.223083
  H      -1.677753     -4.491070      0.877654
  H      -3.334257     -5.095402      0.743023
  H      -1.110031     -5.994165      2.651347
  H      -1.913756     -6.998135      1.411415
  C      -2.883493     -2.531446      2.035892
  C      -4.075026     -2.222637      1.081041
  C      -4.116144     -0.798500      0.615972
  S      -4.007267     -0.317999     -0.941801
  C      -4.276254      0.274095      1.657473
  O      -4.330354      0.043611      2.853453
  C      -1.528446     -2.163352      1.440668
  C      -1.227209     -2.322254      0.079013
  C       0.034932     -1.987915     -0.416248
  C       1.025895     -1.488010      0.430553
  C       0.706687     -1.321287      1.772540
  F       1.644064     -0.817946      2.616831
  C      -0.541489     -1.643111      2.290184
  C      -6.755402     -4.966192      4.097293
  C      -7.038451     -3.866856      3.044781
  C      -6.860823     -2.476885      3.606923
  S      -7.878266     -1.213696      3.242383
  C      -5.750188     -2.256910      4.459465
  O      -4.800514     -3.123861      4.585582
  C      -7.884661     -5.975926      4.211568
  C      -8.225358     -6.475405      5.475122
  C      -9.260502     -7.401788      5.618952
  C      -9.975190     -7.848650      4.507114
  C      -9.628573     -7.336811      3.261051
  F     -10.314433     -7.750044      2.166515
  C      -8.606113     -6.412194      3.089858
  C      -1.769626     -4.970484      6.657430
  C      -2.419245     -5.712901      7.891110
  C      -3.854690     -5.339830      7.925452
  S      -4.936487     -5.989292      6.869298
  C      -4.220423     -4.179402      8.799435
  O      -5.270432     -3.566037      8.745673
  C      -0.242142     -4.931897      6.687820
  C       0.429151     -4.349377      5.598029
  C       1.818757     -4.246232      5.587008
  C       2.577801     -4.728975      6.655892
  C       1.899570     -5.315900      7.715724
  F       2.608672     -5.805450      8.760692
  C       0.511408     -5.428500      7.755320
  H      -3.031184     -1.912233      2.924043
  H      -4.993771     -2.405250      1.658805
  H      -4.076044     -2.888146      0.209330
  H      -4.339423      1.304874      1.242115
  H      -1.985109     -2.687282     -0.614618
  H       0.248974     -2.110225     -1.478728
  H       2.016117     -1.216818      0.064515
  H      -0.755761     -1.434111      3.336893
  H      -6.708496     -4.480026      5.082776
  H      -6.369097     -4.006498      2.178699
  H      -8.061610     -3.941886      2.660842
  H      -5.630695     -1.314724      5.003816
  H      -7.684463     -6.121031      6.354089
  H      -9.522235     -7.773354      6.610484
  H     -10.791441     -8.565767      4.594068
  H      -8.392922     -6.045920      2.084481
  H      -2.123305     -3.936316      6.750557
  H      -2.271204     -6.797093      7.801478
  H      -1.908331     -5.351991      8.795724
  H      -3.427535     -3.903236      9.539498
  H      -0.142361     -3.987677      4.742350
  H       2.321225     -3.783455      4.736114
  H       3.665325     -4.660146      6.670995
  H       0.060392     -5.910249      8.621888
  N      -2.421617     -2.766326      5.070526
  N      -1.945720     -1.729901      5.360528
  H      -1.506376     -1.608743      6.322356
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.854272502368
  N      -2.941090     -3.957623      2.488859
  C      -2.504140     -4.910083      1.462762
  C      -2.053070     -6.182935      2.135319
  N      -3.078005     -6.557498      3.142210
  C      -4.274179     -7.138036      2.485744
  C      -5.423515     -6.985418      3.440374
  N      -5.399205     -5.603835      3.910471
  Mo     -3.668865     -4.631766      4.202192
  N      -2.278303     -5.509881      5.406596
  C      -1.648356     -6.788769      5.075326
  C      -2.552078     -7.529491      4.135946
  H      -1.479743     -7.387693      5.984463
  H      -0.652009     -6.610916      4.635221
  H      -3.406077     -7.928911      4.696162
  H      -2.044328     -8.357824      3.616961
  H      -6.365860     -7.215218      2.928759
  H      -5.359192     -7.687849      4.290966
  H      -4.484740     -6.566177      1.573287
  H      -4.077396     -8.186868      2.211442
  H      -1.660298     -4.493705      0.895782
  H      -3.315273     -5.101170      0.735772
  H      -1.104301     -6.007589      2.658827
  H      -1.911630     -7.008157      1.418886
  C      -2.890515     -2.539707      2.036968
  C      -4.072276     -2.241024      1.069269
  C      -4.120444     -0.817401      0.599995
  S      -4.013417     -0.342599     -0.959113
  C      -4.292989      0.257725      1.637612
  O      -4.350038      0.031603      2.834109
  C      -1.532667     -2.158533      1.456984
  C      -1.214759     -2.318186      0.098610
  C       0.044767     -1.961384     -0.386979
  C       1.017556     -1.435747      0.465768
  C       0.681935     -1.268899      1.803495
  F       1.599649     -0.744011      2.656431
  C      -0.563535     -1.614967      2.311546
  C      -6.748617     -4.963989      4.098606
  C      -7.027504     -3.876518      3.032022
  C      -6.844937     -2.480544      3.577034
  S      -7.852146     -1.216317      3.184743
  C      -5.741136     -2.254433      4.435109
  O      -4.794439     -3.123841      4.580626
  C      -7.881079     -5.970147      4.221270
  C      -8.224317     -6.459360      5.488122
  C      -9.262139     -7.381658      5.638163
  C      -9.978224     -7.834439      4.529558
  C      -9.630125     -7.331967      3.280266
  F     -10.317373     -7.749787      2.188234
  C      -8.604512     -6.411824      3.103034
  C      -1.759804     -4.984185      6.664274
  C      -2.415431     -5.715571      7.903077
  C      -3.849520     -5.332543      7.921943
  S      -4.933694     -6.005301      6.881795
  C      -4.205826     -4.137878      8.752572
  O      -5.242182     -3.505861      8.662896
  C      -0.233384     -4.952724      6.688388
  C       0.427530     -4.357555      5.598661
  C       1.816581     -4.258142      5.571638
  C       2.585807     -4.756882      6.626291
  C       1.917289     -5.353210      7.687776
  F       2.636948     -5.855663      8.719326
  C       0.528903     -5.462945      7.742250
  H      -3.051428     -1.923573      2.924802
  H      -4.999039     -2.429316      1.632963
  H      -4.056865     -2.906672      0.197785
  H      -4.360536      1.286316      1.217353
  H      -1.959688     -2.699666     -0.600202
  H       0.270975     -2.085435     -1.446736
  H       2.005229     -1.146047      0.107120
  H      -0.785680     -1.408675      3.358278
  H      -6.703698     -4.464926      5.077531
  H      -6.355749     -4.027723      2.169453
  H      -8.050067     -3.951541      2.646588
  H      -5.621059     -1.307987      4.971796
  H      -7.684170     -6.099354      6.365009
  H      -9.525115     -7.745455      6.632279
  H     -10.796694     -8.548370      4.621761
  H      -8.390635     -6.053033      2.095121
  H      -2.106269     -3.947658      6.757159
  H      -2.274411     -6.801057      7.820295
  H      -1.905275     -5.349022      8.805946
  H      -3.414525     -3.850892      9.490541
  H      -0.153409     -3.980318      4.755990
  H       2.309502     -3.786305      4.719250
  H       3.673697     -4.692335      6.629899
  H       0.085356     -5.953032      8.608296
  N      -2.430891     -2.782503      5.086911
  N      -1.983819     -1.735219      5.384796
  H      -1.599839     -1.596411      6.366785
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.854907974182
  N      -2.950270     -3.956033      2.481275
  C      -2.503663     -4.907753      1.459849
  C      -2.050231     -6.177948      2.136960
  N      -3.076304     -6.552562      3.141630
  C      -4.272658     -7.129290      2.482376
  C      -5.424177     -6.979459      3.433758
  N      -5.397960     -5.601514      3.911557
  Mo     -3.661822     -4.624934      4.205063
  N      -2.269675     -5.514933      5.408766
  C      -1.653396     -6.799072      5.079239
  C      -2.557266     -7.530039      4.133342
  H      -1.498573     -7.401740      5.988730
  H      -0.651486     -6.633499      4.646197
  H      -3.415501     -7.930643      4.686266
  H      -2.049043     -8.356489      3.611767
  H      -6.363850     -7.201811      2.913706
  H      -5.369762     -7.689796      4.278596
  H      -4.481055     -6.555933      1.570599
  H      -4.075649     -8.177642      2.205768
  H      -1.656573     -4.488468      0.899553
  H      -3.309213     -5.102582      0.728103
  H      -1.102308     -6.001187      2.661813
  H      -1.906432     -7.003767      1.421434
  C      -2.900350     -2.538372      2.033035
  C      -4.068477     -2.247690      1.046578
  C      -4.123981     -0.823033      0.579256
  S      -4.009690     -0.346084     -0.978362
  C      -4.321503      0.248635      1.616362
  O      -4.393330      0.020305      2.811495
  C      -1.535426     -2.149555      1.473733
  C      -1.194807     -2.312477      0.120796
  C       0.067903     -1.944960     -0.347818
  C       1.023090     -1.404846      0.516195
  C       0.665587     -1.235271      1.847700
  F       1.565669     -0.702631      2.714654
  C      -0.583884     -1.591581      2.338624
  C      -6.744630     -4.962726      4.105228
  C      -7.031267     -3.884975      3.029312
  C      -6.844077     -2.483592      3.557550
  S      -7.850297     -1.221683      3.152489
  C      -5.740175     -2.248743      4.411853
  O      -4.795673     -3.118990      4.571291
  C      -7.876582     -5.969712      4.238578
  C      -8.215564     -6.450752      5.509549
  C      -9.251935     -7.373208      5.669197
  C      -9.971119     -7.834478      4.566141
  C      -9.627651     -7.339723      3.312546
  F     -10.317997     -7.765228      2.225306
  C      -8.603710     -6.419569      3.126025
  C      -1.745294     -4.988665      6.661568
  C      -2.409182     -5.702420      7.905583
  C      -3.843140     -5.316850      7.900373
  S      -4.923957     -6.025608      6.879823
  C      -4.200417     -4.088715      8.679133
  O      -5.224388     -3.444728      8.543090
  C      -0.219567     -4.973446      6.683896
  C       0.442659     -4.372763      5.597663
  C       1.832400     -4.287104      5.565012
  C       2.599877     -4.806012      6.611674
  C       1.929341     -5.406929      7.669321
  F       2.648477     -5.928243      8.691921
  C       0.539923     -5.503262      7.728916
  H      -3.079815     -1.924619      2.918875
  H      -5.004625     -2.446941      1.591198
  H      -4.030944     -2.910109      0.173346
  H      -4.394203      1.276777      1.195627
  H      -1.925436     -2.703657     -0.587638
  H       0.311058     -2.072636     -1.403389
  H       2.013084     -1.107699      0.170313
  H      -0.819711     -1.383907      3.382879
  H      -6.697816     -4.456589      5.079891
  H      -6.364949     -4.044217      2.163788
  H      -8.056458     -3.962293      2.651502
  H      -5.617848     -1.297520      4.939613
  H      -7.672656     -6.084964      6.382207
  H      -9.510949     -7.730893      6.666584
  H     -10.788254     -8.548899      4.666067
  H      -8.394403     -6.066823      2.115006
  H      -2.077318     -3.947282      6.751669
  H      -2.269894     -6.789121      7.838119
  H      -1.905507     -5.322035      8.806723
  H      -3.417433     -3.782251      9.418565
  H      -0.138001     -3.981076      4.761552
  H       2.325565     -3.810546      4.715113
  H       3.688440     -4.753678      6.612250
  H       0.092640     -5.997062      8.591342
  N      -2.450878     -2.795205      5.092000
  N      -2.034112     -1.735168      5.392478
  H      -1.715387     -1.578841      6.394160
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.855768331973
  N      -2.955492     -3.952390      2.476631
  C      -2.507895     -4.907147      1.461126
  C      -2.048790     -6.171148      2.144407
  N      -3.075124     -6.547523      3.147468
  C      -4.270957     -7.124500      2.486499
  C      -5.424556     -6.972251      3.435089
  N      -5.394689     -5.595529      3.914997
  Mo     -3.652530     -4.619453      4.213188
  N      -2.255990     -5.516817      5.413182
  C      -1.654305     -6.806401      5.085777
  C      -2.561530     -7.529020      4.137799
  H      -1.511915     -7.412348      5.995715
  H      -0.647133     -6.655784      4.658471
  H      -3.423269     -7.927974      4.686241
  H      -2.054876     -8.355128      3.614058
  H      -6.361528     -7.187530      2.906999
  H      -5.380074     -7.687518      4.276115
  H      -4.477122     -6.555960      1.571662
  H      -4.072303     -8.173740      2.214129
  H      -1.661849     -4.490247      0.896836
  H      -3.312947     -5.110166      0.731362
  H      -1.102636     -5.988971      2.670899
  H      -1.899496     -6.997740      1.430532
  C      -2.912577     -2.536187      2.031282
  C      -4.071608     -2.258749      1.028458
  C      -4.134600     -0.836186      0.555613
  S      -4.009167     -0.365416     -1.003074
  C      -4.348251      0.238742      1.585899
  O      -4.431597      0.015612      2.781165
  C      -1.546420     -2.137180      1.485809
  C      -1.190467     -2.296303      0.136237
  C       0.076217     -1.924044     -0.317333
  C       1.020932     -1.384421      0.558522
  C       0.647322     -1.218877      1.886044
  F       1.536741     -0.690792      2.766700
  C      -0.607815     -1.577338      2.360949
  C      -6.740751     -4.958261      4.113455
  C      -7.032470     -3.887610      3.030364
  C      -6.843411     -2.482982      3.546888
  S      -7.851564     -1.223040      3.138691
  C      -5.737823     -2.241833      4.396392
  O      -4.796757     -3.113156      4.565728
  C      -7.873694     -5.966149      4.248240
  C      -8.219383     -6.437586      5.520789
  C      -9.256493     -7.359249      5.682315
  C      -9.969534     -7.829500      4.579217
  C      -9.619661     -7.343863      3.323790
  F     -10.304124     -7.777963      2.236067
  C      -8.595543     -6.424470      3.135689
  C      -1.725529     -4.990555      6.662186
  C      -2.393683     -5.687750      7.908812
  C      -3.827116     -5.303862      7.882745
  S      -4.905756     -6.047630      6.886456
  C      -4.188513     -4.051465      8.618000
  O      -5.201564     -3.400039      8.440330
  C      -0.200145     -4.990237      6.681380
  C       0.462338     -4.371964      5.605333
  C       1.852602     -4.296719      5.568811
  C       2.618248     -4.844583      6.602539
  C       1.946430     -5.462053      7.649635
  F       2.665440     -6.011509      8.657752
  C       0.556303     -5.547708      7.713066
  H      -3.110995     -1.922886      2.913357
  H      -5.013406     -2.468583      1.559912
  H      -4.014657     -2.922581      0.157516
  H      -4.422160      1.264354      1.159118
  H      -1.911627     -2.687264     -0.581919
  H       0.331477     -2.048992     -1.370373
  H       2.014195     -1.085244      0.224063
  H      -0.854500     -1.371473      3.403368
  H      -6.695866     -4.450411      5.086482
  H      -6.370704     -4.052642      2.162385
  H      -8.059681     -3.966878      2.658462
  H      -5.613259     -1.286511      4.916423
  H      -7.680006     -6.066150      6.393115
  H      -9.520385     -7.709366      6.681089
  H     -10.786605     -8.543774      4.680504
  H      -8.382662     -6.078314      2.123118
  H      -2.040390     -3.943657      6.749701
  H      -2.253131     -6.775214      7.857870
  H      -1.897421     -5.293299      8.808360
  H      -3.417584     -3.727917      9.363142
  H      -0.118348     -3.958977      4.779457
  H       2.345518     -3.804626      4.727541
  H       3.707243     -4.801830      6.601893
  H       0.104500     -6.053137      8.566563
  N      -2.464367     -2.822724      5.090403
  N      -2.075239     -1.750450      5.390611
  H      -1.825311     -1.583324      6.409186
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.856928284408
  N      -2.956477     -3.941658      2.462518
  C      -2.509873     -4.900332      1.454208
  C      -2.044965     -6.155771      2.144956
  N      -3.072235     -6.535990      3.146200
  C      -4.265942     -7.118806      2.484670
  C      -5.420969     -6.963095      3.434472
  N      -5.389785     -5.584905      3.911546
  Mo     -3.645119     -4.609943      4.210805
  N      -2.244312     -5.508322      5.408154
  C      -1.650692     -6.800696      5.082149
  C      -2.561127     -7.519033      4.135940
  H      -1.515125     -7.409536      5.991776
  H      -0.639962     -6.660265      4.658933
  H      -3.424687     -7.915006      4.683245
  H      -2.056424     -8.345717      3.611125
  H      -6.356099     -7.176198      2.902369
  H      -5.380442     -7.679491      4.274219
  H      -4.472223     -6.559240      1.564848
  H      -4.062650     -8.169095      2.220139
  H      -1.666751     -4.487905      0.881062
  H      -3.314878     -5.114619      0.727490
  H      -1.102170     -5.964866      2.674577
  H      -1.886996     -6.983392      1.433792
  C      -2.922055     -2.528660      2.021130
  C      -4.076625     -2.261039      1.006117
  C      -4.147300     -0.840053      0.531715
  S      -4.018346     -0.371162     -1.027818
  C      -4.377263      0.235344      1.557093
  O      -4.468178      0.014833      2.752351
  C      -1.554773     -2.123430      1.488384
  C      -1.181136     -2.280244      0.143741
  C       0.093222     -1.909863     -0.289494
  C       1.027167     -1.377497      0.602212
  C       0.634990     -1.216079      1.925045
  F       1.514923     -0.697665      2.820589
  C      -0.629562     -1.570181      2.378954
  C      -6.738541     -4.952906      4.117884
  C      -7.041323     -3.890585      3.027954
  C      -6.853976     -2.481869      3.531832
  S      -7.870634     -1.226840      3.129075
  C      -5.743526     -2.232510      4.372471
  O      -4.804790     -3.102824      4.546836
  C      -7.870003     -5.963223      4.260876
  C      -8.212604     -6.424703      5.537684
  C      -9.248532     -7.346367      5.709175
  C      -9.962770     -7.826637      4.611399
  C      -9.615679     -7.350759      3.351312
  F     -10.301464     -7.795243      2.268479
  C      -8.593728     -6.431378      3.153593
  C      -1.708517     -4.986161      6.657284
  C      -2.378468     -5.674184      7.901467
  C      -3.812033     -5.295588      7.865079
  S      -4.889565     -6.063089      6.889452
  C      -4.179567     -4.033046      8.578371
  O      -5.185758     -3.378349      8.374346
  C      -0.182478     -5.001728      6.677807
  C       0.491215     -4.375072      5.614343
  C       1.883144     -4.317557      5.585950
  C       2.635752     -4.892146      6.614887
  C       1.951809     -5.518152      7.647994
  F       2.659491     -6.094500      8.649465
  C       0.560681     -5.585977      7.704024
  H      -3.136860     -1.915633      2.899498
  H      -5.019720     -2.483233      1.530555
  H      -4.005075     -2.925290      0.136761
  H      -4.456876      1.259114      1.126934
  H      -1.891807     -2.667408     -0.586766
  H       0.363635     -2.031745     -1.339122
  H       2.026275     -1.081514      0.282765
  H      -0.892918     -1.366569      3.417404
  H      -6.692453     -4.444044      5.089595
  H      -6.387157     -4.060877      2.155441
  H      -8.071602     -3.976066      2.665770
  H      -5.619019     -1.272444      4.884441
  H      -7.669972     -6.046992      6.405343
  H      -9.509883     -7.688415      6.711368
  H     -10.778452     -8.541370      4.720080
  H      -8.384968     -6.092105      2.137800
  H      -2.006296     -3.934385      6.742683
  H      -2.235459     -6.761867      7.861984
  H      -1.887897     -5.272235      8.801149
  H      -3.422684     -3.700352      9.333800
  H      -0.080304     -3.943394      4.791632
  H       2.386261     -3.817106      4.756535
  H       3.725224     -4.863636      6.621741
  H       0.094691     -6.096895      8.546517
  N      -2.488066     -2.856245      5.071243
  N      -2.130012     -1.770329      5.372420
  H      -1.957728     -1.598026      6.405648
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.858401592197
  N      -2.956315     -3.930003      2.444023
  C      -2.513931     -4.893370      1.442859
  C      -2.043712     -6.139608      2.141537
  N      -3.071437     -6.521389      3.143726
  C      -4.263380     -7.110802      2.481880
  C      -5.418595     -6.948352      3.434933
  N      -5.384635     -5.567499      3.908671
  Mo     -3.638301     -4.598078      4.204051
  N      -2.234403     -5.491174      5.399182
  C      -1.641635     -6.784506      5.072135
  C      -2.557584     -7.503668      4.132693
  H      -1.503753     -7.394884      5.980615
  H      -0.630712     -6.647197      4.648474
  H      -3.419181     -7.896032      4.685094
  H      -2.056680     -8.331891      3.606659
  H      -6.354220     -7.160095      2.903148
  H      -5.377764     -7.663815      4.274788
  H      -4.469945     -6.560054      1.557126
  H      -4.056497     -8.162038      2.225328
  H      -1.676308     -4.486494      0.856533
  H      -3.319993     -5.120192      0.720149
  H      -1.103823     -5.938876      2.672632
  H      -1.878896     -6.970080      1.435146
  C      -2.931465     -2.521105      2.004948
  C      -4.088136     -2.259028      0.985589
  C      -4.157495     -0.841529      0.505701
  S      -4.026727     -0.380419     -1.057128
  C      -4.379252      0.241286      1.523374
  O      -4.466859      0.029631      2.720741
  C      -1.566008     -2.113333      1.478256
  C      -1.180445     -2.262844      0.137311
  C       0.102288     -1.897485     -0.275712
  C       1.028364     -1.380856      0.633010
  C       0.622023     -1.228397      1.953095
  F       1.496949     -0.723093      2.860358
  C      -0.651991     -1.576231      2.386984
  C      -6.739545     -4.943408      4.118237
  C      -7.052694     -3.889535      3.021825
  C      -6.872255     -2.477262      3.517310
  S      -7.900113     -1.227892      3.126427
  C      -5.756350     -2.222388      4.349968
  O      -4.819359     -3.091367      4.520736
  C      -7.866236     -5.958594      4.270350
  C      -8.204862     -6.408225      5.552401
  C      -9.237245     -7.331945      5.735646
  C      -9.950993     -7.826239      4.644010
  C      -9.607134     -7.362567      3.378326
  F     -10.292533     -7.822101      2.301439
  C      -8.589571     -6.441297      3.169042
  C      -1.692911     -4.978298      6.653593
  C      -2.362308     -5.670076      7.890344
  C      -3.796918     -5.298727      7.859572
  S      -4.875337     -6.071879      6.895093
  C      -4.168496     -4.038531      8.575298
  O      -5.171805     -3.381832      8.362675
  C      -0.165222     -5.005783      6.678068
  C       0.523877     -4.366315      5.633907
  C       1.917500     -4.325551      5.622385
  C       2.652575     -4.929224      6.646843
  C       1.952482     -5.568081      7.659893
  F       2.643626     -6.173292      8.656278
  C       0.560841     -5.619495      7.700417
  H      -3.154181     -1.906352      2.879993
  H      -5.027459     -2.485894      1.514351
  H      -4.013800     -2.927857      0.120053
  H      -4.456420      1.262635      1.087396
  H      -1.884039     -2.639557     -0.605492
  H       0.385575     -2.010959     -1.322904
  H       2.033322     -1.089556      0.328011
  H      -0.932680     -1.380761      3.421390
  H      -6.693483     -4.433227      5.088895
  H      -6.403789     -4.063540      2.146529
  H      -8.084804     -3.984737      2.666911
  H      -5.635777     -1.259626      4.858841
  H      -7.660781     -6.019838      6.414533
  H      -9.495886     -7.663826      6.741899
  H     -10.763773     -8.542895      4.761103
  H      -8.384676     -6.111544      2.149364
  H      -1.978060     -3.923691      6.739896
  H      -2.216299     -6.757467      7.852041
  H      -1.873545     -5.271217      8.792516
  H      -3.425525     -3.707747      9.344575
  H      -0.034778     -3.911157      4.814796
  H       2.436000     -3.813357      4.811216
  H       3.742183     -4.912880      6.666494
  H       0.077470     -6.139761      8.526693
  N      -2.518344     -2.908535      5.036418
  N      -2.187991     -1.810377      5.342256
  H      -2.092840     -1.642908      6.385704
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.859785421236
  N      -2.959434     -3.921180      2.419848
  C      -2.519368     -4.886411      1.422486
  C      -2.042221     -6.125213      2.128322
  N      -3.068982     -6.504618      3.134316
  C      -4.260365     -7.098084      2.473127
  C      -5.415398     -6.931209      3.427892
  N      -5.380654     -5.548737      3.902168
  Mo     -3.631835     -4.582661      4.190767
  N      -2.225969     -5.471155      5.386317
  C      -1.629688     -6.764384      5.055589
  C      -2.549768     -7.485735      4.121541
  H      -1.486085     -7.375180      5.962605
  H      -0.620463     -6.623753      4.629911
  H      -3.407458     -7.877238      4.680570
  H      -2.052134     -8.314304      3.593137
  H      -6.351663     -7.142708      2.897624
  H      -5.372866     -7.646580      4.267627
  H      -4.466977     -6.551730      1.545810
  H      -4.051562     -8.149639      2.220946
  H      -1.687662     -4.480153      0.826640
  H      -3.326047     -5.123092      0.702454
  H      -1.103662     -5.915020      2.657931
  H      -1.874257     -6.960541      1.428645
  C      -2.938092     -2.516178      1.980817
  C      -4.091354     -2.256529      0.953962
  C      -4.158430     -0.840080      0.475441
  S      -4.018638     -0.378038     -1.087251
  C      -4.385397      0.243372      1.490092
  O      -4.480249      0.032711      2.687397
  C      -1.568199     -2.108774      1.467070
  C      -1.164932     -2.252216      0.131854
  C       0.126942     -1.890266     -0.256296
  C       1.039594     -1.384895      0.671922
  C       0.614651     -1.239741      1.987471
  F       1.479770     -0.741232      2.907165
  C      -0.668153     -1.585190      2.398060
  C      -6.741316     -4.934313      4.116744
  C      -7.069710     -3.890889      3.013476
  C      -6.896091     -2.473324      3.497329
  S      -7.936856     -1.231730      3.117166
  C      -5.774524     -2.212346      4.321846
  O      -4.838259     -3.080295      4.485704
  C      -7.861030     -5.953686      4.288068
  C      -8.185214     -6.391595      5.578025
  C      -9.212218     -7.317135      5.781208
  C      -9.935293     -7.824426      4.701794
  C      -9.606221     -7.371897      3.428139
  F     -10.301038     -7.844930      2.363110
  C      -8.594332     -6.449180      3.199084
  C      -1.680410     -4.969782      6.648353
  C      -2.354094     -5.672220      7.876167
  C      -3.790385     -5.305446      7.851280
  S      -4.867369     -6.077346      6.887341
  C      -4.164504     -4.050460      8.577075
  O      -5.163256     -3.388913      8.357875
  C      -0.151813     -5.007766      6.680049
  C       0.553532     -4.348321      5.661141
  C       1.948277     -4.324054      5.668117
  C       2.665652     -4.962126      6.683273
  C       1.948844     -5.619927      7.671666
  F       2.622288     -6.258234      8.659574
  C       0.557149     -5.656368      7.694585
  H      -3.167431     -1.899211      2.852474
  H      -5.029698     -2.489253      1.481031
  H      -4.009386     -2.925870      0.089437
  H      -4.459524      1.264808      1.054204
  H      -1.858549     -2.620494     -0.624541
  H       0.427754     -1.996458     -1.299382
  H       2.050419     -1.095672      0.384807
  H      -0.971201     -1.399514      3.426752
  H      -6.690446     -4.417698      5.083756
  H      -6.427160     -4.069470      2.134801
  H      -8.104159     -3.998489      2.668430
  H      -5.659811     -1.248572      4.831270
  H      -7.633011     -5.992535      6.430136
  H      -9.459356     -7.639627      6.793368
  H     -10.744366     -8.542656      4.833843
  H      -8.402012     -6.128082      2.174213
  H      -1.958910     -3.914533      6.740063
  H      -2.206496     -6.759138      7.831768
  H      -1.866872     -5.281410      8.782709
  H      -3.434733     -3.729634      9.362202
  H       0.008133     -3.862536      4.850491
  H       2.483660     -3.795975      4.879552
  H       3.755106     -4.956928      6.715436
  H       0.057800     -6.192434      8.500433
  N      -2.561189     -2.963444      4.994436
  N      -2.256990     -1.855433      5.309927
  H      -2.242196     -1.696686      6.357690
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.860834291445
  N      -2.977164     -3.914503      2.401113
  C      -2.541960     -4.878819      1.400821
  C      -2.050736     -6.111837      2.110140
  N      -3.069335     -6.486322      3.126777
  C      -4.263587     -7.082332      2.471973
  C      -5.416552     -6.915471      3.426484
  N      -5.383527     -5.533666      3.905591
  Mo     -3.630134     -4.561981      4.183427
  N      -2.217249     -5.449586      5.377815
  C      -1.613954     -6.739725      5.037565
  C      -2.538696     -7.464891      4.110115
  H      -1.458167     -7.349571      5.942561
  H      -0.609990     -6.588878      4.603902
  H      -3.389090     -7.859813      4.678381
  H      -2.043722     -8.291836      3.576951
  H      -6.353839     -7.127125      2.897857
  H      -5.372310     -7.632554      4.265266
  H      -4.472614     -6.536743      1.544636
  H      -4.054230     -8.133903      2.220652
  H      -1.718450     -4.467021      0.797670
  H      -3.352620     -5.121622      0.686878
  H      -1.109672     -5.891571      2.630985
  H      -1.884932     -6.953331      1.417733
  C      -2.946403     -2.510958      1.961431
  C      -4.088483     -2.246344      0.924774
  C      -4.142046     -0.829874      0.445481
  S      -3.980589     -0.369235     -1.115635
  C      -4.372557      0.256354      1.456633
  O      -4.485458      0.047284      2.652816
  C      -1.565186     -2.110439      1.465439
  C      -1.142915     -2.254342      0.136798
  C       0.158084     -1.900051     -0.229127
  C       1.057475     -1.400797      0.715026
  C       0.613727     -1.253586      2.024539
  F       1.467539     -0.754970      2.954359
  C      -0.676445     -1.593959      2.414860
  C      -6.748543     -4.930636      4.120818
  C      -7.089980     -3.898916      3.008782
  C      -6.926567     -2.475396      3.480916
  S      -7.982082     -1.245366      3.105303
  C      -5.803618     -2.205460      4.302289
  O      -4.864848     -3.070467      4.460062
  C      -7.858261     -5.957294      4.308084
  C      -8.178694     -6.379991      5.604400
  C      -9.198027     -7.310654      5.821037
  C      -9.918289     -7.838291      4.749320
  C      -9.594075     -7.400467      3.469472
  F     -10.286318     -7.893167      2.411597
  C      -8.589372     -6.472970      3.226954
  C      -1.666283     -4.957036      6.644290
  C      -2.347378     -5.665808      7.869261
  C      -3.785736     -5.301185      7.845331
  S      -4.858970     -6.075706      6.878943
  C      -4.160832     -4.045245      8.572329
  O      -5.149718     -3.374500      8.337385
  C      -0.138599     -5.009164      6.680620
  C       0.579009     -4.321720      5.689823
  C       1.974093     -4.316625      5.705056
  C       2.679380     -4.999112      6.698753
  C       1.950180     -5.682545      7.660988
  F       2.610661     -6.361852      8.629808
  C       0.558477     -5.702187      7.675215
  H      -3.178405     -1.891459      2.830576
  H      -5.032269     -2.474845      1.444100
  H      -4.000036     -2.916480      0.061410
  H      -4.432082      1.278387      1.020049
  H      -1.827826     -2.617046     -0.630300
  H       0.476174     -2.006112     -1.267156
  H       2.074184     -1.115846      0.444501
  H      -1.001228     -1.411129      3.436590
  H      -6.697141     -4.402604      5.081635
  H      -6.447835     -4.080556      2.130384
  H      -8.124531     -4.019712      2.668185
  H      -5.698762     -1.243162      4.817452
  H      -7.630085     -5.963701      6.450412
  H      -9.442097     -7.620889      6.837853
  H     -10.721914     -8.560762      4.891641
  H      -8.400571     -6.164232      2.197628
  H      -1.940011     -3.901772      6.743149
  H      -2.199319     -6.752253      7.819497
  H      -1.860829     -5.278845      8.777859
  H      -3.441795     -3.735534      9.371221
  H       0.043202     -3.794920      4.898601
  H       2.522434     -3.767539      4.940159
  H       3.768738     -5.007026      6.734909
  H       0.049407     -6.261287      8.458909
  N      -2.610878     -2.996614      4.964526
  N      -2.326335     -1.881757      5.291857
  H      -2.385836     -1.726555      6.336292
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.862002745326
  N      -2.998235     -3.914655      2.387479
  C      -2.568061     -4.873847      1.376555
  C      -2.061807     -6.105712      2.082455
  N      -3.067742     -6.475449      3.112353
  C      -4.266164     -7.074661      2.468809
  C      -5.415986     -6.916374      3.423357
  N      -5.392832     -5.536076      3.908617
  Mo     -3.638085     -4.547502      4.172506
  N      -2.219106     -5.433789      5.369462
  C      -1.598203     -6.714119      5.015700
  C      -2.522160     -7.448117      4.093114
  H      -1.422853     -7.320866      5.918384
  H      -0.603499     -6.541565      4.569788
  H      -3.364088     -7.850273      4.669906
  H      -2.025610     -8.271997      3.556880
  H      -6.353397     -7.135067      2.898068
  H      -5.365054     -7.634185      4.262274
  H      -4.481852     -6.525770      1.544656
  H      -4.055159     -8.125270      2.213875
  H      -1.751491     -4.451022      0.773018
  H      -3.384188     -5.115126      0.669024
  H      -1.115631     -5.878274      2.590636
  H      -1.902223     -6.951953      1.394844
  C      -2.941550     -2.507277      1.949898
  C      -4.066957     -2.223678      0.906098
  C      -4.102733     -0.801044      0.440744
  S      -3.908884     -0.323431     -1.110690
  C      -4.348607      0.274073      1.461894
  O      -4.493759      0.049094      2.651669
  C      -1.544855     -2.122367      1.471226
  C      -1.110771     -2.275467      0.147218
  C       0.197726     -1.937501     -0.208757
  C       1.092464     -1.441619      0.741239
  C       0.638111     -1.280285      2.045593
  F       1.486277     -0.776604      2.978078
  C      -0.657016     -1.607431      2.427496
  C      -6.759469     -4.941794      4.122729
  C      -7.111391     -3.920953      3.002010
  C      -6.957720     -2.491066      3.461319
  S      -8.025977     -1.274633      3.080211
  C      -5.838132     -2.209434      4.285195
  O      -4.893882     -3.069114      4.441547
  C      -7.861349     -5.971560      4.328751
  C      -8.173422     -6.383100      5.631048
  C      -9.187245     -7.315870      5.861887
  C      -9.912452     -7.856317      4.799507
  C      -9.598592     -7.428340      3.514005
  F     -10.295628     -7.932524      2.464668
  C      -8.598498     -6.499010      3.257260
  C      -1.669298     -4.942924      6.638478
  C      -2.357803     -5.658046      7.863826
  C      -3.798038     -5.292789      7.840912
  S      -4.867115     -6.062017      6.862845
  C      -4.171801     -4.038086      8.574337
  O      -5.149221     -3.354880      8.328793
  C      -0.143933     -5.000464      6.679103
  C       0.576959     -4.270533      5.720847
  C       1.971489     -4.273159      5.734025
  C       2.676211     -5.003490      6.693210
  C       1.944357     -5.725639      7.626525
  F       2.602387     -6.447480      8.565166
  C       0.552437     -5.739840      7.640916
  H      -3.168718     -1.887736      2.820443
  H      -5.020730     -2.444987      1.410932
  H      -3.973810     -2.885409      0.036577
  H      -4.387841      1.302675      1.038400
  H      -1.794318     -2.634186     -0.623187
  H       0.524926     -2.052716     -1.243041
  H       2.114445     -1.166962      0.479457
  H      -0.993999     -1.416073      3.443280
  H      -6.705736     -4.398173      5.074968
  H      -6.465546     -4.104611      2.126392
  H      -8.144825     -4.052854      2.662054
  H      -5.745328     -1.249923      4.808101
  H      -7.622998     -5.955907      6.470343
  H      -9.423880     -7.618150      6.882997
  H     -10.712447     -8.580629      4.953288
  H      -8.417372     -6.198149      2.224117
  H      -1.947677     -3.889833      6.744270
  H      -2.209983     -6.743927      7.805350
  H      -1.870668     -5.274710      8.773643
  H      -3.457435     -3.747294      9.384472
  H       0.043241     -3.697508      4.960868
  H       2.523272     -3.692383      4.994345
  H       3.765682     -5.016190      6.725196
  H       0.045262     -6.333591      8.400322
  N      -2.648867     -2.984894      4.955431
  N      -2.362343     -1.872333      5.295670
  H      -2.447020     -1.705312      6.334194
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.862965852303
  N      -3.017863     -3.919111      2.387448
  C      -2.598385     -4.875224      1.365676
  C      -2.078714     -6.106901      2.065883
  N      -3.069270     -6.470670      3.110092
  C      -4.274829     -7.072517      2.482964
  C      -5.418107     -6.922452      3.440498
  N      -5.402259     -5.543333      3.925028
  Mo     -3.644323     -4.534901      4.175977
  N      -2.218338     -5.428048      5.370490
  C      -1.587973     -6.699151      5.005189
  C      -2.513982     -7.438332      4.089838
  H      -1.396073     -7.302921      5.906359
  H      -0.602205     -6.512776      4.544647
  H      -3.351256     -7.842941      4.672410
  H      -2.017746     -8.261822      3.552739
  H      -6.355728     -7.147932      2.917802
  H      -5.362526     -7.639403      4.280600
  H      -4.500524     -6.523049      1.561638
  H      -4.063084     -8.122935      2.225889
  H      -1.787737     -4.445431      0.760786
  H      -3.423174     -5.113344      0.669324
  H      -1.125258     -5.876245      2.558812
  H      -1.929017     -6.956675      1.380504
  C      -2.935474     -2.506251      1.954831
  C      -4.039995     -2.216864      0.896934
  C      -4.067608     -0.789987      0.437832
  S      -3.834260     -0.302504     -1.103589
  C      -4.343604      0.276308      1.462397
  O      -4.527618      0.039666      2.644140
  C      -1.528812     -2.124320      1.496524
  C      -1.082858     -2.282510      0.176027
  C       0.228964     -1.951486     -0.173710
  C       1.118302     -1.453176      0.779708
  C       0.652518     -1.279899      2.078265
  F       1.491241     -0.768436      3.015833
  C      -0.644648     -1.601262      2.453857
  C      -6.766983     -4.952217      4.129784
  C      -7.118621     -3.945942      2.994131
  C      -6.975468     -2.510260      3.437839
  S      -8.046150     -1.305314      3.029039
  C      -5.862439     -2.210178      4.265084
  O      -4.914270     -3.062735      4.438643
  C      -7.865344     -5.984216      4.343204
  C      -8.188586     -6.378815      5.648031
  C      -9.199767     -7.313303      5.882131
  C      -9.912092     -7.873423      4.821037
  C      -9.587861     -7.462467      3.532820
  F     -10.271534     -7.984985      2.483572
  C      -8.589950     -6.531319      3.272911
  C      -1.667209     -4.932418      6.634770
  C      -2.359338     -5.637189      7.865797
  C      -3.797987     -5.263147      7.835217
  S      -4.873033     -6.042243      6.868464
  C      -4.163431     -3.994316      8.548340
  O      -5.118500     -3.291329      8.273126
  C      -0.145918     -5.000249      6.672942
  C       0.572075     -4.229885      5.742953
  C       1.965596     -4.245191      5.736145
  C       2.675188     -5.028497      6.649784
  C       1.946447     -5.786966      7.557974
  F       2.608750     -6.557283      8.453772
  C       0.554089     -5.790078      7.589097
  H      -3.169281     -1.887956      2.824434
  H      -5.006551     -2.435506      1.380064
  H      -3.932493     -2.872399      0.024460
  H      -4.367017      1.308794      1.046830
  H      -1.763591     -2.639662     -0.597608
  H       0.562783     -2.074024     -1.204974
  H       2.143306     -1.182848      0.525273
  H      -0.990431     -1.398458      3.467080
  H      -6.719915     -4.392544      5.072634
  H      -6.461371     -4.133685      2.127244
  H      -8.148175     -4.085229      2.646022
  H      -5.778568     -1.246377      4.781168
  H      -7.649654     -5.937050      6.486984
  H      -9.444652     -7.602468      6.905128
  H     -10.709592     -8.599816      4.977963
  H      -8.400473     -6.244426      2.237278
  H      -1.942343     -3.878692      6.741406
  H      -2.218785     -6.724148      7.809372
  H      -1.868858     -5.249889      8.772470
  H      -3.453812     -3.713853      9.366881
  H       0.036231     -3.611748      5.020799
  H       2.513393     -3.634733      5.016319
  H       3.764738     -5.052496      6.665545
  H       0.052610     -6.416186      8.327028
  N      -2.672791     -2.958222      4.965929
  N      -2.390448     -1.851297      5.319311
  H      -2.515522     -1.674313      6.350184
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.863631687790
  N      -3.026702     -3.923914      2.379772
  C      -2.627297     -4.878727      1.347328
  C      -2.093865     -6.108290      2.041552
  N      -3.067346     -6.465666      3.103732
  C      -4.277941     -7.078635      2.496081
  C      -5.412705     -6.932084      3.461830
  N      -5.410306     -5.547040      3.931672
  Mo     -3.654464     -4.523894      4.169339
  N      -2.220541     -5.407667      5.362639
  C      -1.567321     -6.664136      4.984886
  C      -2.494125     -7.420500      4.085284
  H      -1.345643     -7.260972      5.883320
  H      -0.596073     -6.454035      4.504210
  H      -3.322002     -7.826112      4.680883
  H      -1.997060     -8.245219      3.550863
  H      -6.351436     -7.177408      2.950824
  H      -5.339443     -7.637020      4.311027
  H      -4.517063     -6.534558      1.574924
  H      -4.062076     -8.129224      2.242448
  H      -1.828772     -4.445935      0.729348
  H      -3.465788     -5.117582      0.668864
  H      -1.132933     -5.872134      2.516829
  H      -1.955114     -6.962703      1.359999
  C      -2.919067     -2.504271      1.954779
  C      -4.017360     -2.197163      0.897769
  C      -4.034309     -0.763975      0.456245
  S      -3.769423     -0.254354     -1.072278
  C      -4.332241      0.286172      1.491787
  O      -4.547764      0.029182      2.663828
  C      -1.510300     -2.132935      1.502416
  C      -1.067486     -2.290819      0.180652
  C       0.247779     -1.976443     -0.170803
  C       1.143493     -1.494422      0.783881
  C       0.679518     -1.317687      2.082653
  F       1.525115     -0.815610      3.019701
  C      -0.620648     -1.622530      2.459901
  C      -6.778824     -4.961683      4.122820
  C      -7.129436     -3.969238      2.973398
  C      -7.004535     -2.528821      3.405747
  S      -8.082378     -1.337409      2.980785
  C      -5.898512     -2.213151      4.239421
  O      -4.945680     -3.055968      4.421880
  C      -7.874628     -5.993161      4.345848
  C      -8.198936     -6.374242      5.654458
  C      -9.208086     -7.308483      5.897322
  C      -9.917918     -7.881862      4.841605
  C      -9.593344     -7.483922      3.549427
  F     -10.273873     -8.019855      2.504911
  C      -8.597447     -6.553038      3.280802
  C      -1.673549     -4.913638      6.631436
  C      -2.362770     -5.629926      7.856194
  C      -3.799696     -5.252944      7.841050
  S      -4.882628     -6.011701      6.867813
  C      -4.158242     -3.995566      8.578275
  O      -5.100668     -3.274448      8.306658
  C      -0.153750     -4.980411      6.674620
  C       0.567045     -4.171519      5.780045
  C       1.960062     -4.194504      5.768077
  C       2.668396     -5.023457      6.641761
  C       1.937313     -5.817795      7.517374
  F       2.597155     -6.630885      8.376298
  C       0.545017     -5.814449      7.551662
  H      -3.146858     -1.888705      2.827777
  H      -4.986927     -2.412973      1.376472
  H      -3.912222     -2.842647      0.017582
  H      -4.341203      1.325888      1.093965
  H      -1.755090     -2.633614     -0.593428
  H       0.578658     -2.099415     -1.202911
  H       2.172390     -1.236944      0.531788
  H      -0.967696     -1.416191      3.473364
  H      -6.737553     -4.388541      5.057879
  H      -6.458168     -4.157669      2.117395
  H      -8.153393     -4.121613      2.614354
  H      -5.829566     -1.246103      4.751789
  H      -7.661731     -5.922954      6.489563
  H      -9.453187     -7.587639      6.923039
  H     -10.713621     -8.608680      5.005451
  H      -8.407960     -6.276347      2.242338
  H      -1.954000     -3.862097      6.742620
  H      -2.226917     -6.716731      7.784760
  H      -1.865082     -5.256407      8.764734
  H      -3.454041     -3.745773      9.411288
  H       0.034654     -3.515371      5.089462
  H       2.510203     -3.555838      5.075064
  H       3.757815     -5.053314      6.651391
  H       0.044474     -6.470902      8.263644
  N      -2.698343     -2.949299      4.950974
  N      -2.394035     -1.854603      5.322496
  H      -2.517803     -1.665159      6.350750
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.864207440938
  N      -3.038046     -3.924564      2.372397
  C      -2.653987     -4.877072      1.334038
  C      -2.111319     -6.105701      2.020949
  N      -3.070971     -6.464718      3.093642
  C      -4.286732     -7.083214      2.501473
  C      -5.409349     -6.943147      3.484865
  N      -5.412855     -5.555095      3.943790
  Mo     -3.656045     -4.518824      4.167240
  N      -2.217319     -5.408420      5.351549
  C      -1.559923     -6.656887      4.963588
  C      -2.490612     -7.416727      4.073253
  H      -1.324265     -7.256206      5.857115
  H      -0.594803     -6.442352      4.471314
  H      -3.316112     -7.821757      4.672045
  H      -1.993742     -8.241555      3.538520
  H      -6.350342     -7.200009      2.983788
  H      -5.321741     -7.643327      4.335990
  H      -4.541464     -6.541986      1.583155
  H      -4.067419     -8.132694      2.245084
  H      -1.862950     -4.444360      0.705677
  H      -3.502531     -5.117396      0.669607
  H      -1.144205     -5.869445      2.483812
  H      -1.981211     -6.958982      1.336019
  C      -2.913696     -2.502916      1.962799
  C      -4.000359     -2.183875      0.894775
  C      -4.010064     -0.746469      0.464296
  S      -3.721955     -0.223926     -1.055286
  C      -4.328481      0.293035      1.504076
  O      -4.567359      0.023764      2.668561
  C      -1.499319     -2.139972      1.529272
  C      -1.041766     -2.303622      0.212430
  C       0.276429     -1.991262     -0.128001
  C       1.163758     -1.505494      0.833092
  C       0.685942     -1.324050      2.125804
  F       1.522203     -0.822179      3.071877
  C      -0.617963     -1.627163      2.491805
  C      -6.780533     -4.968469      4.126472
  C      -7.128745     -3.994363      2.958974
  C      -7.012806     -2.548446      3.370721
  S      -8.090045     -1.365496      2.920584
  C      -5.914051     -2.214525      4.207065
  O      -4.960408     -3.048632      4.415503
  C      -7.878908     -5.997151      4.358641
  C      -8.205292     -6.362145      5.670968
  C      -9.214686     -7.293779      5.924086
  C      -9.921960     -7.881138      4.874631
  C      -9.594663     -7.499496      3.578106
  F     -10.271849     -8.049953      2.538888
  C      -8.599353     -6.571339      3.299633
  C      -1.672038     -4.910683      6.618859
  C      -2.357978     -5.621984      7.841338
  C      -3.793119     -5.240118      7.823211
  S      -4.888733     -6.008462      6.873718
  C      -4.142903     -3.968441      8.536761
  O      -5.063926     -3.230949      8.236632
  C      -0.152147     -4.974315      6.663646
  C       0.567815     -4.141288      5.790666
  C       1.960934     -4.166175      5.773243
  C       2.668748     -5.022222      6.622036
  C       1.938200     -5.838062      7.476766
  F       2.598871     -6.677511      8.309936
  C       0.545878     -5.832934      7.515453
  H      -3.151500     -1.893721      2.837235
  H      -4.976390     -2.401981      1.359633
  H      -3.887650     -2.821319      0.009947
  H      -4.329938      1.336509      1.115829
  H      -1.721376     -2.644562     -0.569222
  H       0.616156     -2.118225     -1.156671
  H       2.195401     -1.250075      0.590789
  H      -0.972136     -1.413487      3.503599
  H      -6.745054     -4.384314      5.054218
  H      -6.448940     -4.190197      2.111483
  H      -8.149184     -4.155014      2.593793
  H      -5.852789     -1.237380      4.700962
  H      -7.668693     -5.901719      6.501527
  H      -9.461245     -7.560144      6.952782
  H     -10.717106     -8.606577      5.046633
  H      -8.409132     -6.307742      2.257914
  H      -1.948131     -3.857588      6.726359
  H      -2.227868     -6.709815      7.772496
  H      -1.858326     -5.248915      8.749151
  H      -3.451208     -3.721162      9.381429
  H       0.036155     -3.467976      5.116126
  H       2.508958     -3.509274      5.096525
  H       3.758040     -5.056184      6.628190
  H       0.044272     -6.504120      8.213136
  N      -2.714877     -2.951044      4.948684
  N      -2.421742     -1.861117      5.338987
  H      -2.607244     -1.676244      6.358990
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.864787151040
  N      -3.051880     -3.920341      2.374870
  C      -2.703216     -4.874111      1.329101
  C      -2.148432     -6.104368      2.001517
  N      -3.086423     -6.468114      3.091409
  C      -4.308144     -7.098857      2.523098
  C      -5.409884     -6.957448      3.534539
  N      -5.420788     -5.560682      3.964714
  Mo     -3.666471     -4.514759      4.171873
  N      -2.216060     -5.399712      5.338481
  C      -1.547684     -6.635179      4.936605
  C      -2.484429     -7.409675      4.066966
  H      -1.282075     -7.235287      5.821379
  H      -0.595098     -6.410168      4.423942
  H      -3.299281     -7.816699      4.677623
  H      -1.985657     -8.233433      3.531963
  H      -6.358266     -7.237051      3.059143
  H      -5.291513     -7.640333      4.394513
  H      -4.585485     -6.565882      1.606695
  H      -4.085687     -8.147899      2.267549
  H      -1.931100     -4.448433      0.672301
  H      -3.574168     -5.116261      0.694242
  H      -1.171208     -5.870532      2.444107
  H      -2.034236     -6.954223      1.309316
  C      -2.908475     -2.496229      1.980439
  C      -3.998145     -2.152293      0.916722
  C      -3.982909     -0.713291      0.494445
  S      -3.672378     -0.184717     -1.019047
  C      -4.289377      0.322809      1.539305
  O      -4.538844      0.047312      2.700070
  C      -1.494983     -2.154347      1.543870
  C      -1.045043     -2.321645      0.224036
  C       0.273323     -2.021192     -0.123341
  C       1.171147     -1.544477      0.833277
  C       0.701018     -1.361533      2.127918
  F       1.548099     -0.871313      3.070807
  C      -0.604801     -1.652674      2.501386
  C      -6.790577     -4.972231      4.124019
  C      -7.120839     -4.010491      2.941542
  C      -7.022333     -2.562499      3.346515
  S      -8.095738     -1.385447      2.872732
  C      -5.935212     -2.214154      4.193686
  O      -4.979814     -3.036316      4.428650
  C      -7.889882     -6.003319      4.347576
  C      -8.234049     -6.354080      5.658982
  C      -9.240555     -7.290257      5.908533
  C      -9.924599     -7.897638      4.855534
  C      -9.576786     -7.532391      3.559360
  F     -10.230123     -8.104941      2.516844
  C      -8.585029     -6.600096      3.284374
  C      -1.673928     -4.902905      6.608105
  C      -2.348140     -5.624572      7.823244
  C      -3.781486     -5.240763      7.820236
  S      -4.893854     -5.996384      6.883070
  C      -4.121643     -3.973137      8.541838
  O      -5.030678     -3.220760      8.240894
  C      -0.149955     -4.952286      6.654108
  C       0.571218     -4.121034      5.781512
  C       1.965729     -4.143890      5.770498
  C       2.670155     -4.996210      6.626055
  C       1.938254     -5.810481      7.477894
  F       2.596868     -6.648712      8.315027
  C       0.546292     -5.808046      7.510324
  H      -3.140551     -1.893594      2.860403
  H      -4.972755     -2.358367      1.388457
  H      -3.902826     -2.786488      0.027676
  H      -4.271717      1.369282      1.159754
  H      -1.730397     -2.649816     -0.557719
  H       0.604587     -2.148784     -1.154582
  H       2.203772     -1.298326      0.586501
  H      -0.944539     -1.432145      3.516118
  H      -6.771749     -4.384259      5.049490
  H      -6.420805     -4.205925      2.110995
  H      -8.131345     -4.180641      2.554235
  H      -5.886480     -1.227028      4.668770
  H      -7.714317     -5.878836      6.491969
  H      -9.502710     -7.543797      6.936477
  H     -10.716636     -8.627041      5.024377
  H      -8.377659     -6.352363      2.242233
  H      -1.951323     -3.849794      6.711818
  H      -2.222063     -6.712475      7.745156
  H      -1.841657     -5.264265      8.732302
  H      -3.440567     -3.740261      9.399237
  H       0.042627     -3.458406      5.094303
  H       2.514509     -3.488896      5.094540
  H       3.759396     -5.029793      6.638259
  H       0.040946     -6.473485      8.210362
  N      -2.716439     -2.939311      4.949166
  N      -2.396312     -1.865489      5.357371
  H      -2.583555     -1.673650      6.376823
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.865307329937
  N      -3.067480     -3.917219      2.371076
  C      -2.742579     -4.870630      1.318924
  C      -2.172348     -6.100001      1.980110
  N      -3.091264     -6.468860      3.083774
  C      -4.315869     -7.111058      2.534617
  C      -5.403832     -6.970414      3.561979
  N      -5.422707     -5.568644      3.976185
  Mo     -3.669943     -4.512866      4.171349
  N      -2.212715     -5.394331      5.328460
  C      -1.529117     -6.615531      4.910913
  C      -2.466220     -7.402353      4.052064
  H      -1.238581     -7.216436      5.787509
  H      -0.587355     -6.373503      4.386192
  H      -3.268375     -7.819339      4.672533
  H      -1.962707     -8.219771      3.511821
  H      -6.355669     -7.266665      3.104698
  H      -5.263446     -7.642202      4.427017
  H      -4.609694     -6.583548      1.620280
  H      -4.089214     -8.159289      2.279660
  H      -1.986791     -4.447068      0.642818
  H      -3.628252     -5.114622      0.704888
  H      -1.188745     -5.863110      2.406357
  H      -2.066957     -6.947843      1.284042
  C      -2.910831     -2.494252      1.983359
  C      -3.990102     -2.135577      0.913101
  C      -3.952928     -0.696088      0.497636
  S      -3.608390     -0.164482     -1.007750
  C      -4.262429      0.338394      1.542499
  O      -4.532269      0.059483      2.698061
  C      -1.490025     -2.165457      1.557662
  C      -1.031870     -2.330776      0.240225
  C       0.291482     -2.039867     -0.095939
  C       1.186477     -1.573321      0.868645
  C       0.708502     -1.390583      2.160189
  F       1.552970     -0.910746      3.110716
  C      -0.602437     -1.673046      2.523824
  C      -6.793989     -4.979371      4.120528
  C      -7.116790     -4.031688      2.924604
  C      -7.027639     -2.578853      3.314714
  S      -8.101988     -1.409853      2.823272
  C      -5.950176     -2.218140      4.169954
  O      -4.995435     -3.033752      4.426311
  C      -7.896473     -6.005173      4.352407
  C      -8.239044     -6.344451      5.667207
  C      -9.248142     -7.275300      5.926263
  C      -9.937106     -7.887521      4.879333
  C      -9.591648     -7.532478      3.579692
  F     -10.250560     -8.109632      2.543197
  C      -8.596975     -6.606179      3.295213
  C      -1.673376     -4.902825      6.602178
  C      -2.346901     -5.636924      7.809198
  C      -3.781164     -5.250246      7.809753
  S      -4.901977     -6.003929      6.881568
  C      -4.114298     -3.980735      8.531356
  O      -5.006377     -3.213342      8.217026
  C      -0.147676     -4.943707      6.644865
  C       0.566928     -4.088967      5.790769
  C       1.961680     -4.097975      5.783424
  C       2.671914     -4.961884      6.621854
  C       1.946233     -5.802164      7.453729
  F       2.611218     -6.652007      8.274327
  C       0.554359     -5.812496      7.483998
  H      -3.144852     -1.892922      2.863546
  H      -4.968945     -2.334733      1.378424
  H      -3.893759     -2.767625      0.022553
  H      -4.225948      1.386684      1.169612
  H      -1.713744     -2.647282     -0.549410
  H       0.628866     -2.165974     -1.125372
  H       2.222487     -1.333934      0.629704
  H      -0.942372     -1.450528      3.536727
  H      -6.779936     -4.381121      5.039537
  H      -6.407236     -4.232406      2.103365
  H      -8.122438     -4.211465      2.528838
  H      -5.913382     -1.225887      4.635756
  H      -7.714856     -5.865517      6.495257
  H      -9.508480     -7.520360      6.956686
  H     -10.731524     -8.612564      5.055430
  H      -8.392083     -6.366287      2.250740
  H      -1.952047     -3.851000      6.711258
  H      -2.222466     -6.724135      7.720928
  H      -1.841222     -5.287349      8.722914
  H      -3.446309     -3.758871      9.401665
  H       0.033926     -3.415897      5.117407
  H       2.505337     -3.420727      5.124846
  H       3.761414     -4.985224      6.637004
  H       0.052396     -6.495704      8.168824
  N      -2.733020     -2.952370      4.944740
  N      -2.410589     -1.885053      5.371447
  H      -2.637925     -1.700570      6.382810
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.865929419026
  N      -3.090487     -3.906940      2.372055
  C      -2.795963     -4.860857      1.311513
  C      -2.204310     -6.090162      1.955835
  N      -3.097137     -6.468504      3.077465
  C      -4.323697     -7.127923      2.554990
  C      -5.394374     -6.985904      3.599936
  N      -5.423518     -5.577843      3.992233
  Mo     -3.675841     -4.509245      4.172899
  N      -2.208730     -5.383207      5.319363
  C      -1.503884     -6.585606      4.881410
  C      -2.437390     -7.389846      4.033395
  H      -1.181138     -7.185434      5.747517
  H      -0.576759     -6.318154      4.343830
  H      -3.219064     -7.826003      4.667072
  H      -1.924984     -8.195020      3.483375
  H      -6.351424     -7.303938      3.170009
  H      -5.223496     -7.640355      4.472839
  H      -4.638182     -6.609130      1.642359
  H      -4.091516     -8.175646      2.303552
  H      -2.062854     -4.438990      0.610697
  H      -3.700218     -5.105282      0.724644
  H      -1.213059     -5.848356      2.360546
  H      -2.109141     -6.934222      1.253816
  C      -2.920299     -2.487478      1.984509
  C      -3.988762     -2.112751      0.909989
  C      -3.929508     -0.672078      0.506408
  S      -3.549574     -0.133372     -0.988411
  C      -4.247083      0.357605      1.553188
  O      -4.536811      0.071953      2.702640
  C      -1.489765     -2.176559      1.565340
  C      -1.024412     -2.346331      0.251362
  C       0.304511     -2.068832     -0.074811
  C       1.197697     -1.610301      0.895286
  C       0.713553     -1.422848      2.183755
  F       1.556034     -0.950776      3.139403
  C      -0.602498     -1.693207      2.539083
  C      -6.796352     -4.986591      4.113961
  C      -7.105019     -4.052086      2.904908
  C      -7.024634     -2.593815      3.279483
  S      -8.096343     -1.433749      2.761740
  C      -5.960072     -2.219455      4.145879
  O      -5.007471     -3.028458      4.430802
  C      -7.901960     -6.006325      4.351802
  C      -8.246635     -6.334476      5.669044
  C      -9.258069     -7.260842      5.934036
  C      -9.948176     -7.878380      4.890765
  C      -9.601203     -7.533605      3.588923
  F     -10.261725     -8.116076      2.556462
  C      -8.603020     -6.612611      3.298183
  C      -1.670718     -4.902454      6.599398
  C      -2.345603     -5.655632      7.796063
  C      -3.781425     -5.263840      7.801655
  S      -4.909381     -6.013310      6.877900
  C      -4.105541     -3.995344      8.530471
  O      -4.980927     -3.212062      8.207509
  C      -0.143967     -4.935752      6.639663
  C       0.567505     -4.074655      5.790625
  C       1.962531     -4.076961      5.787821
  C       2.675209     -4.938423      6.625163
  C       1.952199     -5.786572      7.452486
  F       2.619859     -6.635925      8.271320
  C       0.560655     -5.804520      7.478502
  H      -3.150156     -1.883903      2.864520
  H      -4.971439     -2.306011      1.369048
  H      -3.890486     -2.741276      0.017028
  H      -4.195813      1.408563      1.190146
  H      -1.703453     -2.654975     -0.543930
  H       0.647766     -2.198511     -1.101903
  H       2.237084     -1.380144      0.661870
  H      -0.938659     -1.466279      3.549887
  H      -6.788625     -4.376239      5.025504
  H      -6.383678     -4.259069      2.095282
  H      -8.104216     -4.240857      2.496999
  H      -5.936201     -1.221245      4.599991
  H      -7.721262     -5.851057      6.493708
  H      -9.519632     -7.497906      6.966027
  H     -10.744964     -8.599758      5.071249
  H      -8.395473     -6.381711      2.252206
  H      -1.953593     -3.853591      6.721169
  H      -2.222513     -6.741225      7.690857
  H      -1.841829     -5.321361      8.716520
  H      -3.448649     -3.788249      9.412316
  H       0.032376     -3.401311      5.119623
  H       2.504726     -3.394434      5.132562
  H       3.764813     -4.955668      6.643787
  H       0.059026     -6.494464      8.156602
  N      -2.749335     -2.952945      4.946906
  N      -2.420037     -1.891870      5.388353
  H      -2.677233     -1.711073      6.391490
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.866519370251
  N      -3.116899     -3.894503      2.380458
  C      -2.857263     -4.849846      1.310192
  C      -2.241501     -6.079086      1.933865
  N      -3.104505     -6.468231      3.075163
  C      -4.332949     -7.144689      2.580881
  C      -5.386618     -6.999032      3.641063
  N      -5.424967     -5.584917      4.011852
  Mo     -3.682897     -4.505924      4.179808
  N      -2.204987     -5.371454      5.314812
  C      -1.477922     -6.553427      4.853198
  C      -2.406534     -7.376240      4.015532
  H      -1.121368     -7.149846      5.708021
  H      -0.568158     -6.256867      4.301916
  H      -3.163955     -7.835445      4.662966
  H      -1.884691     -8.166546      3.453098
  H      -6.349466     -7.336784      3.240736
  H      -5.185112     -7.634413      4.521938
  H      -4.667310     -6.636267      1.669001
  H      -4.096087     -8.192671      2.335374
  H      -2.150109     -4.428733      0.583263
  H      -3.781417     -5.093633      0.754746
  H      -1.242235     -5.831186      2.314365
  H      -2.157523     -6.918782      1.225368
  C      -2.931852     -2.478700      1.988518
  C      -3.993101     -2.086900      0.914772
  C      -3.910502     -0.645776      0.519211
  S      -3.504809     -0.105362     -0.968522
  C      -4.226477      0.383298      1.567023
  O      -4.526315      0.096049      2.713746
  C      -1.494397     -2.188666      1.568092
  C      -1.028403     -2.365605      0.256107
  C       0.305565     -2.106408     -0.066233
  C       1.201983     -1.658647      0.905391
  C       0.717166     -1.463926      2.192744
  F       1.562015     -1.000566      3.150289
  C      -0.603115     -1.717218      2.544749
  C      -6.798434     -4.990920      4.107717
  C      -7.088250     -4.067231      2.887035
  C      -7.013582     -2.605005      3.248076
  S      -8.078049     -1.452576      2.699372
  C      -5.963612     -2.219280      4.127764
  O      -5.014952     -3.022491      4.444697
  C      -7.906169     -6.006458      4.345179
  C      -8.260732     -6.325020      5.662428
  C      -9.273328     -7.250081      5.925990
  C      -9.954983     -7.875622      4.881546
  C      -9.597881     -7.540872      3.580058
  F     -10.249644     -8.131869      2.546979
  C      -8.597219     -6.621616      3.290256
  C      -1.667366     -4.903164      6.601560
  C      -2.344630     -5.675136      7.787460
  C      -3.781418     -5.278983      7.800052
  S      -4.914821     -6.022395      6.877767
  C      -4.096625     -4.014044      8.540175
  O      -4.958717     -3.217024      8.214294
  C      -0.141215     -4.929430      6.641135
  C       0.564825     -4.066174      5.790545
  C       1.959620     -4.059658      5.788875
  C       2.677962     -4.912495      6.628923
  C       1.959955     -5.763819      7.459535
  F       2.633156     -6.605254      8.281416
  C       0.568659     -5.791239      7.484136
  H      -3.148718     -1.870376      2.868984
  H      -4.978461     -2.268862      1.372554
  H      -3.899925     -2.714003      0.020235
  H      -4.163291      1.435327      1.209400
  H      -1.709377     -2.665709     -0.540846
  H       0.650095     -2.241671     -1.092246
  H       2.244544     -1.441682      0.673122
  H      -0.931243     -1.485936      3.556336
  H      -6.798901     -4.369189      5.011963
  H      -6.354799     -4.280737      2.089903
  H      -8.080533     -4.261240      2.465025
  H      -5.950626     -1.215249      4.569109
  H      -7.741651     -5.835204      6.487357
  H      -9.542770     -7.480093      6.957603
  H     -10.752876     -8.596202      5.060681
  H      -8.378497     -6.400429      2.244480
  H      -1.957180     -3.858014      6.739309
  H      -2.222249     -6.758676      7.664098
  H      -1.843050     -5.355643      8.714297
  H      -3.446682     -3.823610      9.430462
  H       0.024718     -3.397262      5.119370
  H       2.497819     -3.376134      5.130369
  H       3.767672     -4.921976      6.648377
  H       0.070412     -6.485234      8.160586
  N      -2.759863     -2.948553      4.957868
  N      -2.417018     -1.895109      5.409201
  H      -2.689208     -1.713760      6.407399
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.867042037784
  N      -3.143834     -3.882356      2.387042
  C      -2.920184     -4.838473      1.307028
  C      -2.280471     -6.066534      1.908812
  N      -3.110788     -6.465872      3.070877
  C      -4.341149     -7.160499      2.607381
  C      -5.376885     -7.010914      3.684409
  N      -5.425905     -5.590611      4.032055
  Mo     -3.690683     -4.501264      4.185356
  N      -2.201599     -5.359242      5.308356
  C      -1.453367     -6.519716      4.822398
  C      -2.376507     -7.360071      3.995679
  H      -1.064990     -7.111457      5.666020
  H      -0.562781     -6.194018      4.256592
  H      -3.110633     -7.840470      4.655016
  H      -1.846102     -8.136294      3.421750
  H      -6.344391     -7.368306      3.313915
  H      -5.145158     -7.625745      4.572656
  H      -4.697215     -6.666763      1.695332
  H      -4.098713     -8.209220      2.370593
  H      -2.239662     -4.416942      0.555544
  H      -3.862995     -5.082573      0.784717
  H      -1.273230     -5.812197      2.263362
  H      -2.209078     -6.902534      1.194686
  C      -2.940581     -2.469227      1.994099
  C      -3.996217     -2.058941      0.922758
  C      -3.895174     -0.615965      0.537486
  S      -3.471549     -0.069789     -0.943077
  C      -4.206284      0.409272      1.590567
  O      -4.508561      0.117545      2.735552
  C      -1.498597     -2.200392      1.572708
  C      -1.033065     -2.384694      0.262189
  C       0.305628     -2.145804     -0.057574
  C       1.206399     -1.710877      0.915426
  C       0.721385     -1.507676      2.201654
  F       1.569788     -1.054496      3.160931
  C      -0.603178     -1.741493      2.550665
  C      -6.800191     -4.995252      4.102520
  C      -7.071768     -4.085467      2.867705
  C      -7.001323     -2.619047      3.210791
  S      -8.055076     -1.475031      2.624594
  C      -5.967288     -2.219435      4.103193
  O      -5.024100     -3.014678      4.456997
  C      -7.909526     -6.007958      4.339060
  C      -8.275360     -6.316238      5.655827
  C      -9.288556     -7.240916      5.917483
  C      -9.959535     -7.876329      4.871829
  C      -9.590762     -7.552432      3.570975
  F     -10.231543     -8.153501      2.536951
  C      -8.588584     -6.633928      3.282793
  C      -1.664241     -4.901403      6.600764
  C      -2.341713     -5.688849      7.775780
  C      -3.778369     -5.289414      7.799105
  S      -4.919916     -6.025089      6.881701
  C      -4.084347     -4.029549      8.551952
  O      -4.935352     -3.219866      8.227950
  C      -0.139477     -4.920781      6.643767
  C       0.564698     -4.059776      5.789293
  C       1.959444     -4.049524      5.788109
  C       2.680096     -4.894075      6.634214
  C       1.963834     -5.742017      7.470669
  F       2.639348     -6.574980      8.298695
  C       0.572724     -5.774505      7.493271
  H      -3.143615     -1.858022      2.876214
  H      -4.984109     -2.230730      1.379252
  H      -3.909922     -2.681560      0.024476
  H      -4.135258      1.463069      1.239727
  H      -1.717035     -2.674342     -0.535998
  H       0.650300     -2.286781     -1.082797
  H       2.252400     -1.509399      0.684474
  H      -0.926010     -1.505561      3.563785
  H      -6.810167     -4.361445      4.998283
  H      -6.327226     -4.307877      2.083512
  H      -8.057617     -4.283893      2.432850
  H      -5.963931     -1.207602      4.526369
  H      -7.764167     -5.818872      6.481254
  H      -9.567165     -7.463188      6.948398
  H     -10.757928     -8.596815      5.049360
  H      -8.358048     -6.422597      2.237536
  H      -1.961879     -3.860061      6.751856
  H      -2.221155     -6.770635      7.636100
  H      -1.839886     -5.382840      8.707075
  H      -3.437770     -3.856835      9.448205
  H       0.022401     -3.396783      5.114175
  H       2.496051     -3.370518      5.123787
  H       3.769808     -4.900122      6.654331
  H       0.076054     -6.467872      8.171688
  N      -2.772044     -2.942743      4.967772
  N      -2.418061     -1.897239      5.428684
  H      -2.706635     -1.714123      6.422151
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.867573552785
  N      -3.172732     -3.869078      2.395316
  C      -2.985897     -4.825494      1.305912
  C      -2.321594     -6.051500      1.884334
  N      -3.116927     -6.460640      3.067272
  C      -4.348636     -7.173858      2.635398
  C      -5.366115     -7.019286      3.728939
  N      -5.426466     -5.593009      4.053377
  Mo     -3.699349     -4.494920      4.193134
  N      -2.198327     -5.346241      5.303395
  C      -1.430945     -6.485282      4.792857
  C      -2.348636     -7.341372      3.976276
  H      -1.015029     -7.071857      5.626249
  H      -0.560421     -6.131211      4.213122
  H      -3.061272     -7.841199      4.644996
  H      -1.810585     -8.104177      3.391459
  H      -6.337370     -7.394896      3.387317
  H      -5.105785     -7.613059      4.623519
  H      -4.727292     -6.699584      1.721778
  H      -4.100013     -8.223856      2.410701
  H      -2.333655     -4.402101      0.530864
  H      -3.946580     -5.071294      0.819397
  H      -1.306596     -5.790793      2.211717
  H      -2.263973     -6.884343      1.165383
  C      -2.949315     -2.457859      2.002790
  C      -3.999465     -2.029161      0.934452
  C      -3.880263     -0.584960      0.555218
  S      -3.447386     -0.037393     -0.921729
  C      -4.181640      0.439742      1.612069
  O      -4.478686      0.147885      2.758223
  C      -1.505170     -2.211287      1.579513
  C      -1.042491     -2.403444      0.269542
  C       0.300440     -2.187594     -0.049723
  C       1.207552     -1.767993      0.923907
  C       0.724394     -1.555362      2.209575
  F       1.578476     -1.113964      3.169603
  C      -0.604219     -1.766600      2.556826
  C      -6.801858     -4.998320      4.097237
  C      -7.054209     -4.104858      2.846649
  C      -6.985318     -2.634460      3.169556
  S      -8.023468     -1.498577      2.539585
  C      -5.970804     -2.220408      4.076978
  O      -5.034664     -3.005674      4.472786
  C      -7.911306     -6.010624      4.330953
  C      -8.291047     -6.308166      5.646303
  C      -9.303660     -7.234316      5.904463
  C      -9.959795     -7.882227      4.856919
  C      -9.576345     -7.570019      3.557473
  F     -10.202035     -8.183509      2.521637
  C      -8.574017     -6.650479      3.272645
  C      -1.660615     -4.898353      6.600522
  C      -2.337583     -5.698295      7.765434
  C      -3.773030     -5.296461      7.802717
  S      -4.924789     -6.022352      6.892086
  C      -4.069700     -4.043244      8.570234
  O      -4.913971     -3.223482      8.254711
  C      -0.137710     -4.913691      6.647697
  C       0.565452     -4.055192      5.789021
  C       1.959942     -4.042190      5.786404
  C       2.682741     -4.880856      6.637126
  C       1.967929     -5.724684      7.479075
  F       2.645425     -6.550754      8.311935
  C       0.576798     -5.760603      7.501450
  H      -3.137671     -1.844494      2.886834
  H      -4.990525     -2.187254      1.389549
  H      -3.922692     -2.647997      0.032767
  H      -4.106661      1.493834      1.262701
  H      -1.731458     -2.680732     -0.528632
  H       0.643389     -2.334433     -1.074692
  H       2.257022     -1.584631      0.693522
  H      -0.923862     -1.526787      3.571475
  H      -6.823740     -4.352071      4.983621
  H      -6.299437     -4.338989      2.075834
  H      -8.034126     -4.305798      2.399651
  H      -5.976768     -1.200098      4.479141
  H      -7.790934     -5.801384      6.472927
  H      -9.593843     -7.448298      6.933963
  H     -10.757636     -8.604028      5.031722
  H      -8.329562     -6.449339      2.228581
  H      -1.965167     -3.860330      6.763255
  H      -2.219718     -6.778566      7.611207
  H      -1.833547     -5.404634      8.699620
  H      -3.421583     -3.888639      9.468879
  H       0.021127     -3.397006      5.110930
  H       2.494840     -3.367670      5.116521
  H       3.772447     -4.885013      6.656407
  H       0.082699     -6.452946      8.182890
  N      -2.784913     -2.936121      4.981143
  N      -2.421164     -1.897667      5.448778
  H      -2.722730     -1.710113      6.438298
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.868094740960
  N      -3.200577     -3.856914      2.401841
  C      -3.048851     -4.812529      1.304552
  C      -2.361388     -6.036039      1.859797
  N      -3.122429     -6.453884      3.061690
  C      -4.354856     -7.185129      2.661160
  C      -5.352485     -7.025509      3.773172
  N      -5.425797     -5.593555      4.073176
  Mo     -3.707867     -4.488140      4.200315
  N      -2.194902     -5.334528      5.297323
  C      -1.411663     -6.453598      4.763486
  C      -2.324765     -7.322596      3.956126
  H      -0.972992     -7.036369      5.587299
  H      -0.560364     -6.075159      4.170887
  H      -3.019793     -7.837989      4.631352
  H      -1.780460     -8.073891      3.362095
  H      -6.326069     -7.420209      3.460705
  H      -5.062695     -7.596648      4.672805
  H      -4.756988     -6.732936      1.746117
  H      -4.099565     -8.236350      2.449534
  H      -2.425423     -4.386606      0.507667
  H      -4.025893     -5.061878      0.855095
  H      -1.339322     -5.770141      2.160855
  H      -2.318181     -6.866168      1.136756
  C      -2.956940     -2.446874      2.012322
  C      -3.999855     -2.001868      0.944682
  C      -3.867964     -0.555635      0.573218
  S      -3.426869     -0.002787     -0.898738
  C      -4.162462      0.465249      1.636191
  O      -4.452461      0.169774      2.782945
  C      -1.511381     -2.221001      1.590043
  C      -1.051054     -2.419667      0.280177
  C       0.295504     -2.226522     -0.038063
  C       1.208617     -1.822999      0.936943
  C       0.727328     -1.601815      2.221921
  F       1.587176     -1.172996      3.182893
  C      -0.605065     -1.790706      2.566990
  C      -6.802805     -5.001617      4.090268
  C      -7.036080     -4.127636      2.822229
  C      -6.965126     -2.652787      3.121497
  S      -7.983321     -1.524613      2.443751
  C      -5.973315     -2.222970      4.045112
  O      -5.046806     -2.996152      4.488250
  C      -7.912415     -6.013715      4.322431
  C      -8.303978     -6.299614      5.636812
  C      -9.316345     -7.226358      5.893902
  C      -9.960145     -7.886423      4.846334
  C      -9.564244     -7.586409      3.547645
  F     -10.177827     -8.211554      2.511655
  C      -8.561623     -6.666989      3.263926
  C      -1.657430     -4.894931      6.598421
  C      -2.332965     -5.704829      7.754393
  C      -3.766168     -5.299807      7.807822
  S      -4.931484     -6.013778      6.906919
  C      -4.052372     -4.053460      8.590346
  O      -4.892299     -3.224911      8.287814
  C      -0.135733     -4.907008      6.650052
  C       0.567300     -4.048428      5.790135
  C       1.961481     -4.033104      5.785991
  C       2.685679     -4.869845      6.638636
  C       1.971901     -5.711586      7.482554
  F       2.650477     -6.534692      8.317445
  C       0.580609     -5.750059      7.504955
  H      -3.135599     -1.833227      2.898236
  H      -4.995195     -2.149821      1.394130
  H      -3.928447     -2.614496      0.038361
  H      -4.086982      1.520419      1.289786
  H      -1.744683     -2.682941     -0.518599
  H       0.636751     -2.377945     -1.062887
  H       2.261348     -1.657619      0.707951
  H      -0.925085     -1.548352      3.581951
  H      -6.837637     -4.342507      4.966332
  H      -6.273076     -4.377612      2.064606
  H      -8.011287     -4.329809      2.365433
  H      -5.988764     -1.193667      4.423589
  H      -7.813049     -5.783649      6.463415
  H      -9.616421     -7.431372      6.922381
  H     -10.757802     -8.608587      5.020401
  H      -8.306160     -6.475781      2.220683
  H      -1.966841     -3.859266      6.769217
  H      -2.219452     -6.783907      7.587697
  H      -1.824416     -5.423383      8.690055
  H      -3.399465     -3.916318      9.488740
  H       0.021669     -3.392283      5.111090
  H       2.494898     -3.360495      5.113587
  H       3.775368     -4.872977      6.657089
  H       0.089325     -6.442677      8.188194
  N      -2.798902     -2.930922      4.994706
  N      -2.428905     -1.898073      5.467810
  H      -2.743230     -1.704873      6.452891
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.868566963495
  N      -3.228926     -3.844060      2.406661
  C      -3.108580     -4.797770      1.303447
  C      -2.401379     -6.019263      1.837708
  N      -3.131269     -6.443709      3.055714
  C      -4.364480     -7.189950      2.683945
  C      -5.340863     -7.025209      3.815100
  N      -5.426889     -5.588782      4.092450
  Mo     -3.717492     -4.477752      4.207650
  N      -2.192743     -5.322204      5.291237
  C      -1.397587     -6.423326      4.735202
  C      -2.308265     -7.302460      3.936287
  H      -0.939133     -7.004396      5.549143
  H      -0.564076     -6.024993      4.130767
  H      -2.988224     -7.830592      4.616506
  H      -1.759555     -8.043694      3.333608
  H      -6.316080     -7.438127      3.531988
  H      -5.020907     -7.573900      4.717480
  H      -4.788218     -6.757771      1.768926
  H      -4.103902     -8.242180      2.483403
  H      -2.512090     -4.369165      0.488007
  H      -4.099724     -5.050871      0.888631
  H      -1.373411     -5.749688      2.115282
  H      -2.372177     -6.847344      1.111615
  C      -2.963666     -2.435584      2.021177
  C      -3.994824     -1.975099      0.950151
  C      -3.848840     -0.527673      0.585006
  S      -3.398219      0.028233     -0.882354
  C      -4.141264      0.490977      1.651320
  O      -4.428153      0.193400      2.798050
  C      -1.515241     -2.231739      1.603857
  C      -1.054974     -2.437976      0.294743
  C       0.295357     -2.268479     -0.019883
  C       1.212785     -1.880849      0.957957
  C       0.731947     -1.650156      2.241304
  F       1.596707     -1.234891      3.204098
  C      -0.604422     -1.815695      2.582189
  C      -6.806704     -5.003963      4.084103
  C      -7.025027     -4.148967      2.800607
  C      -6.949834     -2.670094      3.078117
  S      -7.947927     -1.548809      2.356357
  C      -5.979982     -2.224783      4.015830
  O      -5.063589     -2.985020      4.504533
  C      -7.913124     -6.019821      4.314410
  C      -8.315070     -6.295257      5.627791
  C      -9.323946     -7.225975      5.884592
  C      -9.953498     -7.900478      4.837687
  C      -9.546665     -7.611324      3.539768
  F     -10.146411     -8.250511      2.504314
  C      -8.547071     -6.688735      3.256438
  C      -1.654778     -4.890323      6.595338
  C      -2.328433     -5.707979      7.744934
  C      -3.758046     -5.295953      7.816105
  S      -4.940471     -5.995524      6.927425
  C      -4.029998     -4.054618      8.612334
  O      -4.865791     -3.217214      8.324990
  C      -0.133290     -4.901489      6.648410
  C       0.569461     -4.035648      5.794479
  C       1.963277     -4.018259      5.788647
  C       2.688892     -4.861449      6.634962
  C       1.976445     -5.708810      7.472933
  F       2.655760     -6.537517      8.302012
  C       0.584911     -5.749005      7.496274
  H      -3.137499     -1.822231      2.908220
  H      -4.996211     -2.112946      1.389241
  H      -3.925130     -2.582006      0.039857
  H      -4.065980      1.546572      1.305780
  H      -1.751557     -2.687350     -0.505848
  H       0.636719     -2.425375     -1.043803
  H       2.269005     -1.734298      0.732391
  H      -0.929502     -1.570802      3.594825
  H      -6.856435     -4.333879      4.950699
  H      -6.257713     -4.415341      2.053070
  H      -7.997711     -4.351532      2.338405
  H      -6.005358     -1.187908      4.372773
  H      -7.835043     -5.768292      6.453963
  H      -9.632748     -7.422838      6.912055
  H     -10.748364     -8.625698      5.011638
  H      -8.282104     -6.506851      2.213964
  H      -1.965020     -3.855763      6.771884
  H      -2.222327     -6.786123      7.567035
  H      -1.812153     -5.439700      8.680420
  H      -3.369335     -3.933388      9.507735
  H       0.022801     -3.374208      5.121344
  H       2.495201     -3.340344      5.120793
  H       3.778587     -4.863845      6.652080
  H       0.096823     -6.447505      8.175800
  N      -2.816938     -2.926618      5.007866
  N      -2.445028     -1.896178      5.484332
  H      -2.773116     -1.695325      6.463185
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.868983923525
  N      -3.252989     -3.835034      2.406005
  C      -3.153289     -4.785410      1.298565
  C      -2.433606     -6.006494      1.816728
  N      -3.140204     -6.436099      3.045486
  C      -4.374131     -7.193304      2.697045
  C      -5.329938     -7.025711      3.847096
  N      -5.429400     -5.586188      4.106227
  Mo     -3.727413     -4.469720      4.209817
  N      -2.194170     -5.314979      5.283000
  C      -1.388084     -6.398092      4.706916
  C      -2.295630     -7.286325      3.913746
  H      -0.910272     -6.979254      5.509636
  H      -0.570271     -5.982038      4.093268
  H      -2.961612     -7.826977      4.597411
  H      -1.742009     -8.017228      3.302928
  H      -6.304954     -7.456631      3.592160
  H      -4.979789     -7.554232      4.749348
  H      -4.815354     -6.773271      1.784797
  H      -4.110075     -8.245706      2.501428
  H      -2.575767     -4.354314      0.471504
  H      -4.153270     -5.041172      0.906958
  H      -1.401589     -5.735479      2.077513
  H      -2.415397     -6.832166      1.087456
  C      -2.966953     -2.427994      2.026638
  C      -3.982910     -1.950226      0.950057
  C      -3.822537     -0.500870      0.598127
  S      -3.355317      0.064198     -0.860244
  C      -4.116123      0.510385      1.671656
  O      -4.406428      0.204467      2.815237
  C      -1.513563     -2.244662      1.618458
  C      -1.049258     -2.458223      0.311401
  C       0.304876     -2.309107      0.004293
  C       1.223014     -1.934285      0.986959
  C       0.739239     -1.694647      2.267301
  F       1.605470     -1.292021      3.234213
  C      -0.601181     -1.839725      2.600796
  C      -6.812846     -5.009534      4.078374
  C      -7.025037     -4.171682      2.783001
  C      -6.939281     -2.688772      3.037184
  S      -7.917554     -1.572980      2.276816
  C      -5.987468     -2.228845      3.984546
  O      -5.082415     -2.977160      4.515013
  C      -7.916182     -6.028022      4.311684
  C      -8.319279     -6.296203      5.626129
  C      -9.324676     -7.229519      5.887546
  C      -9.949776     -7.913171      4.844015
  C      -9.542005     -7.630619      3.544817
  F     -10.138243     -8.278266      2.512609
  C      -8.545441     -6.706295      3.257026
  C      -1.657137     -4.888844      6.589616
  C      -2.328330     -5.713702      7.734602
  C      -3.753303     -5.289186      7.822250
  S      -4.955170     -5.973293      6.947979
  C      -4.006029     -4.048838      8.627745
  O      -4.835068     -3.201091      8.352997
  C      -0.134683     -4.895369      6.641342
  C       0.564194     -4.014609      5.799301
  C       1.957629     -3.989327      5.793717
  C       2.687451     -4.840941      6.628570
  C       1.979451     -5.702835      7.454351
  F       2.662178     -6.539981      8.272670
  C       0.587855     -5.750233      7.477692
  H      -3.140986     -1.816784      2.915098
  H      -4.991158     -2.082043      1.374786
  H      -3.910080     -2.548404      0.034230
  H      -4.036987      1.568177      1.333573
  H      -1.745146     -2.696494     -0.493157
  H       0.649471     -2.471652     -1.017645
  H       2.282605     -1.803986      0.767422
  H      -0.934437     -1.591835      3.608896
  H      -6.873820     -4.330151      4.936952
  H      -6.262256     -4.456270      2.038270
  H      -8.000233     -4.372869      2.325145
  H      -6.020226     -1.185136      4.320773
  H      -7.842946     -5.762017      6.449861
  H      -9.634402     -7.421033      6.915717
  H     -10.742147     -8.640186      5.021648
  H      -8.279492     -6.530308      2.213806
  H      -1.966949     -3.854762      6.769612
  H      -2.232812     -6.790894      7.545575
  H      -1.802489     -5.460653      8.669129
  H      -3.337481     -3.940435      9.519160
  H       0.014606     -3.345662      5.136005
  H       2.485571     -3.298260      5.136179
  H       3.777159     -4.837780      6.645638
  H       0.104602     -6.460037      8.148882
  N      -2.835738     -2.923909      5.017966
  N      -2.467408     -1.893468      5.497641
  H      -2.810591     -1.685334      6.468786
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.869351850527
  N      -3.279400     -3.824080      2.403322
  C      -3.196325     -4.771127      1.292789
  C      -2.466295     -5.992480      1.797320
  N      -3.152528     -6.426583      3.034990
  C      -4.387321     -7.191626      2.706812
  C      -5.324351     -7.022089      3.872762
  N      -5.436049     -5.581160      4.119139
  Mo     -3.739701     -4.458426      4.210781
  N      -2.197480     -5.305909      5.273503
  C      -1.381655     -6.370394      4.677835
  C      -2.285822     -7.268213      3.889728
  H      -0.881573     -6.951525      5.467090
  H      -0.579490     -5.936868      4.055794
  H      -2.934679     -7.823657      4.577776
  H      -1.727200     -7.986925      3.269083
  H      -6.298688     -7.468313      3.643266
  H      -4.946619     -7.534344      4.772832
  H      -4.841613     -6.776038      1.799137
  H      -4.122005     -8.243719      2.511242
  H      -2.634606     -4.338324      0.456361
  H      -4.202631     -5.028801      0.918179
  H      -1.431226     -5.719769      2.043564
  H      -2.457235     -6.815703      1.065029
  C      -2.971433     -2.419364      2.029816
  C      -3.967589     -1.921532      0.945067
  C      -3.783978     -0.472053      0.607178
  S      -3.288814      0.098053     -0.840043
  C      -4.082299      0.534598      1.684064
  O      -4.389520      0.223032      2.821790
  C      -1.510773     -2.257671      1.633771
  C      -1.038755     -2.479877      0.330723
  C       0.319995     -2.351577      0.035549
  C       1.235624     -1.989073      1.025359
  C       0.745462     -1.739339      2.301153
  F       1.610146     -1.350412      3.274833
  C      -0.599634     -1.862703      2.623204
  C      -6.823687     -5.015498      4.075287
  C      -7.036250     -4.192525      2.771654
  C      -6.937964     -2.706063      3.003032
  S      -7.895905     -1.595652      2.206425
  C      -6.001612     -2.231946      3.957468
  O      -5.107337     -2.969210      4.523564
  C      -7.919467     -6.040842      4.313366
  C      -8.323211     -6.301292      5.629244
  C      -9.320685     -7.241365      5.896626
  C      -9.937050     -7.939510      4.857464
  C      -9.528708     -7.664373      3.556875
  F     -10.116811     -8.326445      2.529114
  C      -8.539576     -6.733838      3.263157
  C      -1.659781     -4.885902      6.582122
  C      -2.329109     -5.717119      7.724563
  C      -3.748480     -5.274935      7.827594
  S      -4.970801     -5.944619      6.969950
  C      -3.976471     -4.029898      8.635157
  O      -4.794185     -3.169652      8.365987
  C      -0.135927     -4.889712      6.630613
  C       0.560912     -3.992866      5.804752
  C       1.954384     -3.964637      5.800634
  C       2.685677     -4.829209      6.620395
  C       1.979541     -5.707687      7.429897
  F       2.663122     -6.558664      8.233540
  C       0.588001     -5.758289      7.452048
  H      -3.146982     -1.809622      2.918914
  H      -4.983587     -2.044443      1.353458
  H      -3.890068     -2.512507      0.024914
  H      -3.990350      1.593837      1.353986
  H      -1.730847     -2.708860     -0.479844
  H       0.671064     -2.521177     -0.983054
  H       2.298974     -1.875629      0.814813
  H      -0.943670     -1.609845      3.625014
  H      -6.895806     -4.328466      4.927156
  H      -6.283492     -4.494746      2.024096
  H      -8.017113     -4.391951      2.324936
  H      -6.040688     -1.182318      4.274398
  H      -7.854363     -5.755482      6.449661
  H      -9.631000     -7.426756      6.925732
  H     -10.723217     -8.672083      5.039688
  H      -8.272083     -6.565585      2.219081
  H      -1.966362     -3.851608      6.765490
  H      -2.247480     -6.793101      7.523604
  H      -1.791820     -5.481190      8.657121
  H      -3.301098     -3.930216      9.522348
  H       0.010825     -3.312578      5.153738
  H       2.480821     -3.259594      5.156559
  H       3.775391     -4.823394      6.638116
  H       0.106117     -6.480918      8.110433
  N      -2.860581     -2.919684      5.025191
  N      -2.500145     -1.886109      5.506527
  H      -2.860820     -1.670270      6.468062
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.869636630136
  N      -3.301952     -3.816099      2.402122
  C      -3.237624     -4.760314      1.288608
  C      -2.496588     -5.982852      1.777515
  N      -3.161317     -6.423334      3.024042
  C      -4.395791     -7.196784      2.716690
  C      -5.315475     -7.026328      3.896823
  N      -5.441336     -5.584223      4.130022
  Mo     -3.750393     -4.453825      4.210661
  N      -2.200459     -5.300856      5.263144
  C      -1.372598     -6.343308      4.647915
  C      -2.270182     -7.253764      3.864143
  H      -0.845466     -6.921535      5.421651
  H      -0.587792     -5.889700      4.017911
  H      -2.897783     -7.827055      4.557520
  H      -1.704897     -7.957779      3.232778
  H      -6.287228     -7.488929      3.692236
  H      -4.911544     -7.522287      4.794865
  H      -4.863053     -6.781878      1.815213
  H      -4.128850     -8.247848      2.518399
  H      -2.693318     -4.326836      0.441374
  H      -4.250354     -5.018441      0.931272
  H      -1.458552     -5.707781      2.007864
  H      -2.496778     -6.802235      1.040815
  C      -2.975151     -2.413892      2.032993
  C      -3.953596     -1.895108      0.942080
  C      -3.745737     -0.445597      0.622963
  S      -3.215603      0.132527     -0.808988
  C      -4.050003      0.553286      1.705129
  O      -4.381027      0.232734      2.833862
  C      -1.508237     -2.271962      1.646816
  C      -1.028591     -2.504282      0.348587
  C       0.334090     -2.392951      0.064495
  C       1.246302     -2.038196      1.060081
  C       0.749425     -1.779111      2.331355
  F       1.611043     -1.400333      3.311826
  C      -0.599613     -1.884311      2.642751
  C      -6.831505     -5.025419      4.071987
  C      -7.042497     -4.216304      2.761258
  C      -6.928250     -2.726864      2.966922
  S      -7.859742     -1.622250      2.130067
  C      -6.008943     -2.239527      3.930751
  O      -5.128915     -2.967628      4.531383
  C      -7.924530     -6.051819      4.316363
  C      -8.326078     -6.306154      5.634200
  C      -9.320828     -7.247163      5.907845
  C      -9.937288     -7.951528      4.872776
  C      -9.531995     -7.681361      3.570327
  F     -10.121258     -8.349017      2.546813
  C      -8.544904     -6.750372      3.270300
  C      -1.664705     -4.886892      6.574827
  C      -2.333123     -5.727222      7.712278
  C      -3.747357     -5.267698      7.828476
  S      -4.987748     -5.924335      6.986288
  C      -3.949931     -4.017866      8.636452
  O      -4.753451     -3.143797      8.368231
  C      -0.139774     -4.882354      6.620946
  C       0.549828     -3.967658      5.810400
  C       1.943174     -3.929379      5.807819
  C       2.680439     -4.801167      6.613354
  C       1.980638     -5.699071      7.408125
  F       2.670248     -6.558385      8.197666
  C       0.589568     -5.760066      7.428953
  H      -3.149658     -1.805062      2.922943
  H      -4.975605     -2.010658      1.337006
  H      -3.871434     -2.478061      0.017236
  H      -3.939041      1.614895      1.389215
  H      -1.715686     -2.728707     -0.467437
  H       0.691378     -2.570270     -0.950652
  H       2.312547     -1.938343      0.857436
  H      -0.949184     -1.626053      3.640659
  H      -6.910633     -4.330305      4.917137
  H      -6.301227     -4.537520      2.010080
  H      -8.029851     -4.412422      2.326952
  H      -6.051508     -1.183797      4.226616
  H      -7.858037     -5.754792      6.451388
  H      -9.628981     -7.428098      6.938378
  H     -10.721661     -8.684827      5.059706
  H      -8.279330     -6.586740      2.224970
  H      -1.971669     -3.853215      6.762707
  H      -2.264938     -6.801027      7.496435
  H      -1.787011     -5.510467      8.644240
  H      -3.271330     -3.926532      9.521724
  H      -0.004620     -3.280883      5.170374
  H       2.463639     -3.208708      5.175573
  H       3.770075     -4.787171      6.632193
  H       0.111421     -6.496597      8.074422
  N      -2.879312     -2.914273      5.032633
  N      -2.523548     -1.880144      5.516257
  H      -2.895663     -1.657777      6.470941
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.869852493221
  N      -3.327344     -3.801024      2.395156
  C      -3.275281     -4.742955      1.279624
  C      -2.527163     -5.966645      1.756641
  N      -3.174272     -6.411620      3.010124
  C      -4.409809     -7.188910      2.720135
  C      -5.313791     -7.016622      3.910963
  N      -5.451452     -5.574786      4.137524
  Mo     -3.764957     -4.439243      4.206787
  N      -2.206802     -5.289150      5.250159
  C      -1.370909     -6.312435      4.616881
  C      -2.263373     -7.232624      3.836997
  H      -0.819475     -6.887309      5.375947
  H      -0.602939     -5.841708      3.978259
  H      -2.871446     -7.822416      4.534348
  H      -1.692948     -7.923168      3.195434
  H      -6.284309     -7.490842      3.727420
  H      -4.888424     -7.500679      4.805828
  H      -4.885942     -6.772624      1.823821
  H      -4.144426     -8.239807      2.519575
  H      -2.743172     -4.308292      0.425398
  H      -4.291638     -5.001023      0.932745
  H      -1.486801     -5.690167      1.974651
  H      -2.534960     -6.783210      1.016804
  C      -2.976224     -2.401775      2.029893
  C      -3.930649     -1.861696      0.928316
  C      -3.696672     -0.412327      0.629942
  S      -3.126076      0.173634     -0.783405
  C      -4.013992      0.579042      1.715035
  O      -4.378709      0.250682      2.831214
  C      -1.503333     -2.280348      1.658015
  C      -1.012506     -2.527542      0.367224
  C       0.354955     -2.435785      0.098709
  C       1.260027     -2.087207      1.102506
  C       0.752258     -1.814363      2.366702
  F       1.607866     -1.443541      3.355594
  C      -0.601495     -1.898204      2.662265
  C      -6.846846     -5.031714      4.073902
  C      -7.072706     -4.236406      2.759589
  C      -6.933691     -2.745649      2.936313
  S      -7.834217     -1.647821      2.055196
  C      -6.025966     -2.243197      3.902292
  O      -5.157043     -2.958823      4.536151
  C      -7.924721     -6.071704      4.327685
  C      -8.321965     -6.321489      5.647840
  C      -9.302715     -7.274530      5.929591
  C      -9.909382     -7.995899      4.900273
  C      -9.508757     -7.730051      3.595661
  F     -10.089329     -8.413862      2.577796
  C      -8.535120     -6.787300      3.287524
  C      -1.670056     -4.882382      6.564520
  C      -2.341135     -5.725270      7.699833
  C      -3.746073     -5.242543      7.832048
  S      -5.007624     -5.882061      7.008803
  C      -3.915486     -3.985254      8.637199
  O      -4.705047     -3.097325      8.372484
  C      -0.144894     -4.881105      6.613235
  C       0.548229     -3.953685      5.821950
  C       1.942144     -3.921721      5.821605
  C       2.674954     -4.810556      6.611379
  C       1.970777     -5.720941      7.388812
  F       2.656242     -6.597245      8.162889
  C       0.579708     -5.777173      7.406182
  H      -3.151177     -1.792208      2.919250
  H      -4.960992     -1.968231      1.303379
  H      -3.839129     -2.435900     -0.001000
  H      -3.880659      1.642462      1.414487
  H      -1.692100     -2.750884     -0.455241
  H       0.721965     -2.624427     -0.910941
  H       2.329859     -2.003203      0.911820
  H      -0.964951     -1.633723      3.653931
  H      -6.934159     -4.330944      4.913749
  H      -6.360118     -4.581498      1.991475
  H      -8.075159     -4.423216      2.355962
  H      -6.070115     -1.180804      4.173771
  H      -7.863338     -5.755832      6.460599
  H      -9.607683     -7.451499      6.961765
  H     -10.682984     -8.738995      5.093361
  H      -8.272261     -6.628427      2.240775
  H      -1.971902     -3.847191      6.754380
  H      -2.293209     -6.797046      7.469840
  H      -1.782426     -5.529282      8.628827
  H      -3.226925     -3.901130      9.515159
  H      -0.002497     -3.252725      5.194643
  H       2.465267     -3.191630      5.202532
  H       3.764611     -4.800750      6.631958
  H       0.096840     -6.524188      8.035958
  N      -2.906617     -2.901713      5.035355
  N      -2.564149     -1.859855      5.512058
  H      -2.944910     -1.624804      6.459636
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.870129768224
  N      -3.349485     -3.792475      2.394644
  C      -3.317353     -4.732081      1.276245
  C      -2.558828     -5.956421      1.736416
  N      -3.181806     -6.407342      2.999892
  C      -4.417262     -7.192958      2.732508
  C      -5.305825     -7.018263      3.935465
  N      -5.456415     -5.575168      4.149211
  Mo     -3.773014     -4.435864      4.206366
  N      -2.205664     -5.281399      5.238396
  C      -1.362238     -6.286336      4.586419
  C      -2.250254     -7.217388      3.813531
  H      -0.787726     -6.855379      5.332430
  H      -0.612849     -5.799123      3.937760
  H      -2.840625     -7.819417      4.515781
  H      -1.676573     -7.897309      3.163419
  H      -6.273335     -7.505773      3.772451
  H      -4.861499     -7.487379      4.829119
  H      -4.907820     -6.783261      1.840878
  H      -4.149715     -8.243612      2.533443
  H      -2.802746     -4.295839      0.412239
  H      -4.339840     -4.990099      0.948354
  H      -1.515427     -5.677811      1.936686
  H      -2.577292     -6.770075      0.993495
  C      -2.982288     -2.396189      2.034002
  C      -3.925678     -1.840448      0.930365
  C      -3.674063     -0.391426      0.644777
  S      -3.080568      0.198643     -0.757441
  C      -3.991999      0.595089      1.733790
  O      -4.372243      0.262394      2.843516
  C      -1.507003     -2.290747      1.670826
  C      -1.008642     -2.548305      0.385061
  C       0.362348     -2.475632      0.128479
  C       1.263112     -2.137030      1.139515
  C       0.747727     -1.853751      2.398366
  F       1.599668     -1.491822      3.394040
  C      -0.609758     -1.917337      2.681745
  C      -6.854021     -5.038675      4.072564
  C      -7.075740     -4.258393      2.749258
  C      -6.917097     -2.766630      2.899359
  S      -7.781609     -1.676370      1.972615
  C      -6.028542     -2.252594      3.876638
  O      -5.175411     -2.960037      4.540919
  C      -7.929827     -6.080501      4.329347
  C      -8.335913     -6.319311      5.648815
  C      -9.315287     -7.273251      5.932381
  C      -9.911923     -8.006386      4.905470
  C      -9.503039     -7.750997      3.601362
  F     -10.073837     -8.446201      2.585684
  C      -8.530517     -6.807622      3.291478
  C      -1.667572     -4.879920      6.554935
  C      -2.337610     -5.727724      7.686464
  C      -3.735943     -5.231718      7.834104
  S      -5.013304     -5.858749      7.027142
  C      -3.882106     -3.972543      8.640757
  O      -4.654101     -3.069307      8.375716
  C      -0.142828     -4.875417      6.605787
  C       0.547422     -3.929335      5.834798
  C       1.941280     -3.890402      5.838242
  C       2.676467     -4.791947      6.611050
  C       1.974871     -5.720946      7.369002
  F       2.663298     -6.608788      8.126963
  C       0.584141     -5.783575      7.382832
  H      -3.154087     -1.787869      2.924820
  H      -4.959377     -1.939484      1.298753
  H      -3.834056     -2.408595     -0.002484
  H      -3.842039      1.659221      1.443723
  H      -1.683158     -2.765674     -0.443073
  H       0.735706     -2.671885     -0.877395
  H       2.335663     -2.068210      0.958200
  H      -0.978870     -1.647455      3.670710
  H      -6.949496     -4.329526      4.904479
  H      -6.376637     -4.625478      1.978791
  H      -8.084633     -4.436907      2.357323
  H      -6.073846     -1.185281      4.128026
  H      -7.886143     -5.743786      6.459593
  H      -9.627133     -7.441624      6.963952
  H     -10.684186     -8.750559      5.099863
  H      -8.260527     -6.657489      2.245242
  H      -1.970342     -3.845527      6.748734
  H      -2.302584     -6.797365      7.444362
  H      -1.770225     -5.546843      8.613208
  H      -3.188434     -3.898946      9.515601
  H      -0.005691     -3.217651      5.221845
  H       2.461195     -3.144365      5.235945
  H       3.766025     -4.777502      6.634629
  H       0.102846     -6.544309      7.997300
  N      -2.924059     -2.893601      5.034881
  N      -2.589426     -1.847771      5.507598
  H      -2.960579     -1.620883      6.460972
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.870405794542
  N      -3.366259     -3.777132      2.387821
  C      -3.351840     -4.714123      1.265882
  C      -2.585264     -5.939926      1.709184
  N      -3.187718     -6.398566      2.979978
  C      -4.421798     -7.191996      2.730525
  C      -5.298132     -7.018524      3.943158
  N      -5.463141     -5.574954      4.146861
  Mo     -3.781865     -4.431024      4.195507
  N      -2.207854     -5.268962      5.218552
  C      -1.357922     -6.258712      4.551505
  C      -2.240574     -7.198969      3.783900
  H      -0.764657     -6.820663      5.287775
  H      -0.624949     -5.757441      3.894517
  H      -2.818270     -7.809968      4.489280
  H      -1.663757     -7.870892      3.128120
  H      -6.261544     -7.519260      3.796157
  H      -4.839443     -7.475113      4.836245
  H      -4.926112     -6.788214      1.843847
  H      -4.150461     -8.241746      2.531591
  H      -2.851857     -4.275678      0.394259
  H      -4.379287     -4.970466      0.953868
  H      -1.539495     -5.659528      1.894512
  H      -2.612411     -6.749800      0.962364
  C      -2.981185     -2.385110      2.032519
  C      -3.912158     -1.814056      0.925492
  C      -3.634703     -0.368426      0.645991
  S      -3.017606      0.215370     -0.748737
  C      -3.943346      0.620129      1.735291
  O      -4.340521      0.291646      2.840353
  C      -1.503050     -2.296100      1.682319
  C      -0.992333     -2.565411      0.404039
  C       0.382578     -2.508601      0.163944
  C       1.274263     -2.174240      1.184512
  C       0.745952     -1.879048      2.435296
  F       1.589384     -1.518417      3.439030
  C      -0.615724     -1.927328      2.702339
  C      -6.864218     -5.048671      4.076391
  C      -7.101600     -4.282627      2.748430
  C      -6.923264     -2.790906      2.869792
  S      -7.762929     -1.711773      1.907400
  C      -6.041610     -2.264038      3.846994
  O      -5.195800     -2.961701      4.531076
  C      -7.931052     -6.096154      4.347348
  C      -8.328287     -6.329490      5.670336
  C      -9.300016     -7.287956      5.964975
  C      -9.897365     -8.031399      4.945901
  C      -9.496996     -7.781729      3.637997
  F     -10.068018     -8.487304      2.629636
  C      -8.532359     -6.833980      3.317211
  C      -1.669622     -4.872553      6.537764
  C      -2.344789     -5.721043      7.665432
  C      -3.738359     -5.215971      7.820333
  S      -5.024176     -5.836017      7.023584
  C      -3.868995     -3.955150      8.626065
  O      -4.631749     -3.043726      8.361580
  C      -0.146387     -4.873165      6.597721
  C       0.550063     -3.911237      5.852472
  C       1.944157     -3.873996      5.865647
  C       2.672892     -4.794574      6.621823
  C       1.965102     -5.739467      7.354372
  F       2.648387     -6.644852      8.095686
  C       0.574502     -5.799676      7.358697
  H      -3.150027     -1.776574      2.923619
  H      -4.948212     -1.898841      1.291173
  H      -3.824783     -2.380836     -0.008404
  H      -3.773649      1.682525      1.449635
  H      -1.658417     -2.779161     -0.431832
  H       0.765988     -2.713209     -0.836465
  H       2.349570     -2.117010      1.015875
  H      -0.990482     -1.650651      3.688288
  H      -6.958873     -4.332984      4.902641
  H      -6.428262     -4.670233      1.965108
  H      -8.122092     -4.453139      2.382675
  H      -6.086701     -1.192211      4.078515
  H      -7.877708     -5.746133      6.475153
  H      -9.605064     -7.452149      6.999264
  H     -10.663503     -8.779610      5.148958
  H      -8.268679     -6.688172      2.268706
  H      -1.971780     -3.837776      6.732616
  H      -2.319618     -6.789192      7.415314
  H      -1.774545     -5.549780      8.592173
  H      -3.195444     -3.902406      9.517999
  H       0.000694     -3.184601      5.253903
  H       2.468036     -3.114512      5.284639
  H       3.762303     -4.782847      6.653071
  H       0.087403     -6.572409      7.953514
  N      -2.944994     -2.880293      5.024694
  N      -2.619921     -1.829882      5.493636
  H      -2.981512     -1.617543      6.454548
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.870618444181
  N      -3.378854     -3.759898      2.383897
  C      -3.383182     -4.694753      1.258545
  C      -2.610608     -5.922332      1.685099
  N      -3.195276     -6.388192      2.961376
  C      -4.428228     -7.187207      2.726558
  C      -5.293373     -7.015929      3.947685
  N      -5.471685     -5.572426      4.144293
  Mo     -3.791018     -4.425123      4.185536
  N      -2.212567     -5.254953      5.200138
  C      -1.357886     -6.232613      4.519841
  C      -2.236222     -7.180582      3.757777
  H      -0.748934     -6.787052      5.248413
  H      -0.640549     -5.719506      3.854592
  H      -2.805098     -7.797473      4.465478
  H      -1.657234     -7.847075      3.098307
  H      -6.253086     -7.528340      3.814155
  H      -4.823141     -7.462047      4.840043
  H      -4.945156     -6.788439      1.844894
  H      -4.153892     -8.236141      2.527087
  H      -2.897550     -4.254741      0.379388
  H      -4.415647     -4.948413      0.963253
  H      -1.562559     -5.641236      1.856928
  H      -2.646355     -6.728348      0.934462
  C      -2.976544     -2.372961      2.032791
  C      -3.897327     -1.787528      0.924202
  C      -3.599013     -0.344087      0.654830
  S      -2.961571      0.239468     -0.730875
  C      -3.907776      0.642520      1.745463
  O      -4.319921      0.313938      2.845048
  C      -1.495890     -2.299622      1.694538
  C      -0.973895     -2.582206      0.423967
  C       0.404058     -2.537048      0.198274
  C       1.286868     -2.200144      1.225981
  C       0.746545     -1.891640      2.468362
  F       1.581546     -1.525702      3.477473
  C      -0.618421     -1.930533      2.721552
  C      -6.875926     -5.058126      4.081622
  C      -7.131396     -4.308666      2.748668
  C      -6.929216     -2.817733      2.834695
  S      -7.738503     -1.754361      1.829187
  C      -6.052938     -2.274974      3.808561
  O      -5.216185     -2.960881      4.515787
  C      -7.930197     -6.114256      4.367267
  C      -8.321438     -6.340016      5.693152
  C      -9.282776     -7.305639      5.998641
  C      -9.874772     -8.064515      4.987917
  C      -9.479701     -7.823078      3.676744
  F     -10.044945     -8.544059      2.676089
  C      -8.525818     -6.868305      3.345317
  C      -1.672453     -4.861368      6.520498
  C      -2.355810     -5.705225      7.646967
  C      -3.745532     -5.192422      7.805093
  S      -5.037752     -5.808571      7.018051
  C      -3.865052     -3.931014      8.610603
  O      -4.576891     -2.988660      8.313840
  C      -0.151477     -4.873679      6.590679
  C       0.556553     -3.900839      5.870750
  C       1.951092     -3.874179      5.892078
  C       2.668165     -4.817430      6.631253
  C       1.949143     -5.773001      7.338731
  F       2.622425     -6.699801      8.062167
  C       0.558531     -5.822304      7.334514
  H      -3.141966     -1.763437      2.923586
  H      -4.934594     -1.861795      1.288944
  H      -3.813410     -2.350153     -0.012365
  H      -3.717842      1.703976      1.468936
  H      -1.632320     -2.795999     -0.418030
  H       0.796539     -2.751337     -0.796556
  H       2.364210     -2.150693      1.068194
  H      -0.996241     -1.646346      3.704655
  H      -6.970350     -4.335566      4.901588
  H      -6.489782     -4.721745      1.951879
  H      -8.164601     -4.468258      2.413365
  H      -6.094432     -1.197266      4.013356
  H      -7.874746     -5.744852      6.491516
  H      -9.583689     -7.463763      7.035095
  H     -10.632533     -8.818897      5.199464
  H      -8.265862     -6.728518      2.295041
  H      -1.971305     -3.824454      6.711862
  H      -2.339637     -6.772772      7.393256
  H      -1.784776     -5.539029      8.574138
  H      -3.182487     -3.881504      9.495917
  H       0.014254     -3.157310      5.286685
  H       2.483388     -3.106097      5.331213
  H       3.757438     -4.815568      6.669075
  H       0.061634     -6.603721      7.909855
  N      -2.967855     -2.867022      5.017724
  N      -2.652577     -1.812070      5.484265
  H      -3.009968     -1.614364      6.450593
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.870954807472
  N      -3.393882     -3.748546      2.388386
  C      -3.418744     -4.681594      1.261091
  C      -2.638680     -5.909505      1.671759
  N      -3.203901     -6.379789      2.954171
  C      -4.436080     -7.184286      2.736419
  C      -5.286420     -7.011670      3.967987
  N      -5.476722     -5.568379      4.157185
  Mo     -3.798804     -4.417875      4.188310
  N      -2.213848     -5.243993      5.191769
  C      -1.354008     -6.205986      4.494489
  C      -2.228943     -7.163020      3.739414
  H      -0.726148     -6.754067      5.211289
  H      -0.655476     -5.678684      3.820268
  H      -2.784141     -7.788543      4.450282
  H      -1.648018     -7.821335      3.073488
  H      -6.242767     -7.535325      3.852589
  H      -4.799345     -7.444781      4.857309
  H      -4.964778     -6.790415      1.859571
  H      -4.160761     -8.233096      2.537378
  H      -2.951196     -4.240895      0.372718
  H      -4.456716     -4.935006      0.986514
  H      -1.588416     -5.627582      1.828801
  H      -2.684455     -6.712816      0.918731
  C      -2.977159     -2.365620      2.039539
  C      -3.887509     -1.766042      0.930180
  C      -3.580026     -0.321158      0.681617
  S      -2.917450      0.276056     -0.686355
  C      -3.909604      0.653916      1.776704
  O      -4.348892      0.314183      2.862396
  C      -1.494220     -2.306571      1.707962
  C      -0.968463     -2.601616      0.441961
  C       0.410656     -2.565463      0.222101
  C       1.290774     -2.224011      1.250807
  C       0.746719     -1.903251      2.488301
  F       1.579219     -1.532475      3.497650
  C      -0.619388     -1.935480      2.736447
  C      -6.883604     -5.064389      4.081829
  C      -7.137469     -4.336381      2.737985
  C      -6.903141     -2.847411      2.783020
  S      -7.659281     -1.803922      1.715277
  C      -6.047553     -2.284940      3.763116
  O      -5.235873     -2.956832      4.512681
  C      -7.930798     -6.126215      4.373297
  C      -8.337424     -6.333840      5.697458
  C      -9.293837     -7.303283      6.006412
  C      -9.865454     -8.084229      5.000894
  C      -9.455801     -7.860321      3.691037
  F     -10.001618     -8.602554      2.695166
  C      -8.506657     -6.902071      3.356284
  C      -1.668568     -4.851690      6.511302
  C      -2.356556     -5.688751      7.640926
  C      -3.740356     -5.162251      7.806176
  S      -5.046409     -5.771491      7.037237
  C      -3.839160     -3.891667      8.600047
  O      -4.531485     -2.938424      8.291976
  C      -0.148514     -4.874557      6.582819
  C       0.566887     -3.893063      5.882438
  C       1.961812     -3.878597      5.902333
  C       2.671312     -4.842591      6.621629
  C       1.945166     -5.806214      7.310595
  F       2.611569     -6.753324      8.013892
  C       0.554425     -5.843871      7.306874
  H      -3.140836     -1.756211      2.930627
  H      -4.927646     -1.839115      1.287048
  H      -3.798876     -2.317502     -0.012514
  H      -3.711727      1.718018      1.516258
  H      -1.624432     -2.817637     -0.401393
  H       0.806289     -2.789580     -0.769296
  H       2.368947     -2.180669      1.097042
  H      -0.999512     -1.645356      3.716309
  H      -6.988127     -4.331288      4.891100
  H      -6.521896     -4.784093      1.939385
  H      -8.179731     -4.479091      2.422107
  H      -6.082010     -1.200203      3.931853
  H      -7.908334     -5.720358      6.491404
  H      -9.607235     -7.446889      7.041276
  H     -10.619040     -8.842041      5.215027
  H      -8.234706     -6.776157      2.307347
  H      -1.959892     -3.811617      6.697525
  H      -2.353436     -6.756020      7.385852
  H      -1.779505     -5.529013      8.565607
  H      -3.182839     -3.859622      9.505804
  H       0.029068     -3.133847      5.314603
  H       2.499869     -3.104263      5.355870
  H       3.760603     -4.850891      6.658380
  H       0.051465     -6.632430      7.867143
  N      -2.990051     -2.860644      5.027624
  N      -2.684686     -1.802153      5.494661
  H      -3.041567     -1.613762      6.462895
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.871340761231
  N      -3.414172     -3.729408      2.388711
  C      -3.453641     -4.657229      1.256674
  C      -2.666362     -5.885462      1.651880
  N      -3.215262     -6.363072      2.937878
  C      -4.441569     -7.179166      2.733140
  C      -5.277520     -7.011809      3.975307
  N      -5.484689     -5.570241      4.161774
  Mo     -3.816301     -4.406830      4.185063
  N      -2.222084     -5.226228      5.176056
  C      -1.354621     -6.170642      4.462095
  C      -2.224021     -7.136629      3.711794
  H      -0.711140     -6.714048      5.167872
  H      -0.673252     -5.627406      3.782883
  H      -2.765753     -7.771482      4.424346
  H      -1.639989     -7.785285      3.039231
  H      -6.227547     -7.549996      3.877046
  H      -4.770429     -7.431851      4.859189
  H      -4.983513     -6.792236      1.861393
  H      -4.159431     -8.226025      2.532987
  H      -3.001406     -4.212232      0.362874
  H      -4.495433     -4.910939      0.998313
  H      -1.614951     -5.602016      1.798075
  H      -2.718742     -6.684966      0.895169
  C      -2.973917     -2.351384      2.048131
  C      -3.855519     -1.729666      0.928497
  C      -3.515371     -0.290124      0.694707
  S      -2.802995      0.300169     -0.651018
  C      -3.852608      0.685070      1.787789
  O      -4.327460      0.347938      2.859215
  C      -1.485445     -2.314565      1.734750
  C      -0.950874     -2.624103      0.476060
  C       0.430054     -2.598789      0.267721
  C       1.303775     -2.251719      1.300130
  C       0.751751     -1.916710      2.530133
  F       1.577618     -1.539708      3.542141
  C      -0.616310     -1.941939      2.768259
  C      -6.897743     -5.083440      4.086132
  C      -7.165500     -4.379491      2.734540
  C      -6.907120     -2.893272      2.736763
  S      -7.632573     -1.876944      1.620632
  C      -6.066093     -2.304859      3.713100
  O      -5.271690     -2.954959      4.501171
  C      -7.933528     -6.152008      4.394196
  C      -8.340911     -6.343091      5.720531
  C      -9.288951     -7.316561      6.042617
  C      -9.852022     -8.117350      5.048129
  C      -9.443717     -7.908050      3.735365
  F      -9.982019     -8.669517      2.749993
  C      -8.503074     -6.946143      3.387710
  C      -1.672033     -4.838749      6.496601
  C      -2.363298     -5.671588      7.628388
  C      -3.743301     -5.135227      7.796272
  S      -5.060401     -5.741620      7.042902
  C      -3.826359     -3.852195      8.571829
  O      -4.483930     -2.884346      8.234169
  C      -0.152563     -4.872426      6.566351
  C       0.569067     -3.878945      5.889878
  C       1.964124     -3.877190      5.905492
  C       2.667141     -4.865651      6.597327
  C       1.935049     -5.840102      7.264353
  F       2.595089     -6.810818      7.941316
  C       0.544123     -5.865547      7.264454
  H      -3.140493     -1.742082      2.939165
  H      -4.902463     -1.783629      1.268163
  H      -3.761881     -2.275931     -0.016751
  H      -3.623920      1.746037      1.540173
  H      -1.601772     -2.842806     -0.370376
  H       0.832560     -2.835121     -0.718052
  H       2.383284     -2.215178      1.154394
  H      -1.002455     -1.643139      3.742293
  H      -7.007385     -4.339248      4.884725
  H      -6.579377     -4.858140      1.931855
  H      -8.217727     -4.510786      2.445990
  H      -6.096487     -1.214458      3.843410
  H      -7.920060     -5.713079      6.505651
  H      -9.602749     -7.447572      7.079020
  H     -10.598920     -8.878764      5.272557
  H      -8.232325     -6.831086      2.337250
  H      -1.953666     -3.796586      6.681477
  H      -2.368673     -6.738899      7.374000
  H      -1.782389     -5.515167      8.551412
  H      -3.214473     -3.836902      9.508563
  H       0.034647     -3.100791      5.344433
  H       2.508180     -3.094270      5.376968
  H       3.756446     -4.884374      6.630107
  H       0.036270     -6.663463      7.806750
  N      -3.029021     -2.852331      5.037377
  N      -2.735605     -1.792286      5.509908
  H      -3.104006     -1.609161      6.474531
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.871778113783
  N      -3.425075     -3.711889      2.387364
  C      -3.479825     -4.633960      1.250323
  C      -2.689706     -5.864807      1.632180
  N      -3.226391     -6.347084      2.921693
  C      -4.445925     -7.175946      2.728835
  C      -5.270264     -7.011419      3.979668
  N      -5.490751     -5.571183      4.162270
  Mo     -3.831532     -4.395258      4.179347
  N      -2.229502     -5.207834      5.160003
  C      -1.356250     -6.138956      4.432375
  C      -2.222017     -7.112057      3.687476
  H      -0.703153     -6.680138      5.130097
  H      -0.687655     -5.583500      3.750472
  H      -2.754047     -7.751459      4.402814
  H      -1.636692     -7.754919      3.010587
  H      -6.214630     -7.561689      3.896697
  H      -4.745740     -7.418552      4.858921
  H      -5.000052     -6.799721      1.860166
  H      -4.155827     -8.221054      2.530552
  H      -3.041591     -4.184781      0.352089
  H      -4.525496     -4.885536      1.007635
  H      -1.636681     -5.583063      1.768917
  H      -2.749732     -6.661196      0.872692
  C      -2.967400     -2.337559      2.055859
  C      -3.823261     -1.697839      0.927200
  C      -3.463636     -0.260382      0.713412
  S      -2.708575      0.333575     -0.607142
  C      -3.821775      0.708580      1.805926
  O      -4.339571      0.367537      2.855959
  C      -1.473651     -2.316276      1.761187
  C      -0.930622     -2.639769      0.509497
  C       0.451342     -2.619563      0.310171
  C       1.318968     -2.262150      1.344157
  C       0.759832     -1.914860      2.567306
  F       1.579217     -1.528149      3.580336
  C      -0.609701     -1.938717      2.798211
  C      -6.909010     -5.100379      4.086666
  C      -7.191475     -4.422621      2.726484
  C      -6.911669     -2.940717      2.683073
  S      -7.608660     -1.957361      1.518702
  C      -6.080867     -2.324254      3.649842
  O      -5.303564     -2.949772      4.476253
  C      -7.933896     -6.173194      4.415451
  C      -8.336327     -6.347068      5.745539
  C      -9.276309     -7.322538      6.085069
  C      -9.836006     -8.142426      5.104535
  C      -9.433259     -7.949749      3.787402
  F      -9.968146     -8.730894      2.815660
  C      -8.501119     -6.986126      3.422553
  C      -1.674983     -4.828312      6.483533
  C      -2.372341     -5.655128      7.616851
  C      -3.748201     -5.106916      7.781990
  S      -5.075818     -5.709534      7.042513
  C      -3.816186     -3.811345      8.537646
  O      -4.406839     -2.818764      8.150454
  C      -0.156375     -4.877803      6.552996
  C       0.575050     -3.873125      5.904548
  C       1.969825     -3.887620      5.917223
  C       2.662666     -4.903369      6.579323
  C       1.921067     -5.887402      7.221332
  F       2.570756     -6.883834      7.870849
  C       0.529898     -5.897069      7.223866
  H      -3.140020     -1.729827      2.947346
  H      -4.876860     -1.742381      1.248046
  H      -3.719063     -2.235545     -0.021814
  H      -3.584755      1.770434      1.570179
  H      -1.577110     -2.866184     -0.337955
  H       0.859922     -2.867852     -0.670158
  H       2.399329     -2.227762      1.204488
  H      -0.999719     -1.631400      3.767627
  H      -7.021321     -4.343921      4.873370
  H      -6.631536     -4.930863      1.923726
  H      -8.251965     -4.544403      2.463233
  H      -6.103533     -1.229154      3.737295
  H      -7.918218     -5.702137      6.519882
  H      -9.586083     -7.440469      7.124243
  H     -10.576081     -8.906273      5.342797
  H      -8.234957     -6.883319      2.369657
  H      -1.942326     -3.783484      6.669223
  H      -2.386198     -6.723203      7.366434
  H      -1.789496     -5.500048      8.539157
  H      -3.262432     -3.812911      9.509905
  H       0.046676     -3.073456      5.384697
  H       2.523151     -3.096980      5.409544
  H       3.751783     -4.935235      6.608864
  H       0.014180     -6.703530      7.745756
  N      -3.067742     -2.842237      5.042938
  N      -2.784851     -1.782870      5.523624
  H      -3.167445     -1.606129      6.483765
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.872180834156
  N      -3.431993     -3.697538      2.383393
  C      -3.502617     -4.612707      1.240868
  C      -2.713878     -5.848998      1.610502
  N      -3.240965     -6.334042      2.903949
  C      -4.453225     -7.176325      2.722499
  C      -5.268069     -7.013140      3.980800
  N      -5.497306     -5.573803      4.160002
  Mo     -3.847190     -4.385536      4.170848
  N      -2.237275     -5.191090      5.141404
  C      -1.360129     -6.111901      4.401581
  C      -2.224455     -7.090911      3.663118
  H      -0.701096     -6.653427      5.092462
  H      -0.701059     -5.547129      3.718525
  H      -2.747807     -7.731589      4.383434
  H      -1.639924     -7.730599      2.982610
  H      -6.208200     -7.572000      3.911320
  H      -4.728195     -7.409433      4.855423
  H      -5.018718     -6.812634      1.855721
  H      -4.154704     -8.219668      2.527319
  H      -3.076987     -4.158778      0.339423
  H      -4.552368     -4.859543      1.012558
  H      -1.658613     -5.572347      1.738421
  H      -2.783264     -6.642517      0.848823
  C      -2.960700     -2.325223      2.063122
  C      -3.789990     -1.669089      0.924605
  C      -3.413880     -0.233271      0.730989
  S      -2.621947      0.365585     -0.565527
  C      -3.796289      0.729777      1.821030
  O      -4.323274      0.380306      2.863587
  C      -1.461882     -2.314446      1.789169
  C      -0.910321     -2.650167      0.544001
  C       0.472282     -2.632833      0.352428
  C       1.333944     -2.265544      1.387606
  C       0.768019     -1.908771      2.604679
  F       1.581179     -1.514350      3.619245
  C      -0.602902     -1.932055      2.829492
  C      -6.919610     -5.116574      4.083326
  C      -7.216117     -4.465887      2.713829
  C      -6.918032     -2.989959      2.624631
  S      -7.591559     -2.042508      1.416357
  C      -6.094900     -2.345413      3.578655
  O      -5.334412     -2.945242      4.441548
  C      -7.935109     -6.190534      4.435643
  C      -8.328635     -6.345824      5.770593
  C      -9.261573     -7.320664      6.130987
  C      -9.822342     -8.158873      5.166829
  C      -9.427892     -7.985303      3.844449
  F      -9.963193     -8.786038      2.888980
  C      -8.503372     -7.022540      3.458987
  C      -1.678856     -4.820257      6.468883
  C      -2.379449     -5.644243      7.602867
  C      -3.751675     -5.086531      7.766674
  S      -5.090189     -5.683229      7.040807
  C      -3.808009     -3.788000      8.517494
  O      -4.312880     -2.765652      8.086551
  C      -0.160882     -4.881356      6.538112
  C       0.576672     -3.864332      5.917271
  C       1.970897     -3.888762      5.928723
  C       2.657020     -4.926411      6.563649
  C       1.909147     -5.921236      7.181647
  F       2.551573     -6.937522      7.807599
  C       0.517731     -5.921588      7.184610
  H      -3.142056     -1.720661      2.955565
  H      -4.850905     -1.706270      1.223374
  H      -3.672346     -2.198401     -0.027471
  H      -3.522350      1.788159      1.610989
  H      -1.552738     -2.885819     -0.303611
  H       0.886530     -2.891440     -0.622871
  H       2.415020     -2.231780      1.253428
  H      -0.994930     -1.617253      3.796133
  H      -7.032299     -4.347116      4.857292
  H      -6.677294     -5.001113      1.914624
  H      -8.282989     -4.580384      2.472722
  H      -6.107884     -1.247519      3.622901
  H      -7.909023     -5.687073      6.532515
  H      -9.564350     -7.424261      7.173744
  H     -10.556283     -8.923284      5.421670
  H      -8.243912     -6.934078      2.403105
  H      -1.932935     -3.773118      6.658574
  H      -2.399919     -6.712939      7.355793
  H      -1.793954     -5.490914      8.524087
  H      -3.321614     -3.813961      9.524553
  H       0.051592     -3.046685      5.422636
  H       2.531042     -3.089506      5.441778
  H       3.745950     -4.965997      6.591343
  H      -0.003521     -6.736947      7.686872
  N      -3.106557     -2.832835      5.043983
  N      -2.831086     -1.777864      5.536041
  H      -3.227570     -1.610764      6.492571
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.872737152592
  N      -3.439758     -3.687769      2.379479
  C      -3.531595     -4.596447      1.232974
  C      -2.743477     -5.838784      1.586494
  N      -3.254805     -6.326902      2.885901
  C      -4.461929     -7.179951      2.720516
  C      -5.265877     -7.015921      3.987190
  N      -5.503168     -5.576881      4.161021
  Mo     -3.859281     -4.380640      4.163162
  N      -2.241095     -5.179469      5.122353
  C      -1.360571     -6.085468      4.366621
  C      -2.222343     -7.072804      3.635352
  H      -0.688717     -6.624431      5.046635
  H      -0.715974     -5.509227      3.679804
  H      -2.731347     -7.717849      4.362306
  H      -1.638526     -7.706748      2.948818
  H      -6.202390     -7.582190      3.932929
  H      -4.711310     -7.401831      4.857417
  H      -5.039362     -6.826061      1.857126
  H      -4.157764     -8.221981      2.527213
  H      -3.121396     -4.138725      0.326469
  H      -4.586257     -4.837820      1.021943
  H      -1.685395     -5.567381      1.700779
  H      -2.826033     -6.628803      0.822624
  C      -2.956534     -2.317025      2.068727
  C      -3.764768     -1.646262      0.923136
  C      -3.369856     -0.213446      0.743386
  S      -2.543213      0.381853     -0.533019
  C      -3.760173      0.748725      1.831412
  O      -4.327248      0.403453      2.854079
  C      -1.455296     -2.314852      1.810216
  C      -0.897142     -2.661447      0.570655
  C       0.486173     -2.648354      0.385661
  C       1.342898     -2.274735      1.422333
  C       0.770996     -1.909546      2.634043
  F       1.579521     -1.510751      3.650752
  C      -0.601294     -1.928634      2.852890
  C      -6.927608     -5.127383      4.077956
  C      -7.229622     -4.502254      2.697886
  C      -6.906093     -3.035324      2.565546
  S      -7.543630     -2.121883      1.311499
  C      -6.096388     -2.367073      3.514026
  O      -5.360511     -2.945947      4.413274
  C      -7.938459     -6.198991      4.449977
  C      -8.329016     -6.334154      5.787979
  C      -9.258843     -7.305390      6.165757
  C      -9.819095     -8.160459      5.216172
  C      -9.427109     -8.007542      3.890536
  F      -9.961600     -8.825654      2.949402
  C      -8.505922     -7.048646      3.487913
  C      -1.681060     -4.816244      6.453290
  C      -2.380577     -5.645976      7.584041
  C      -3.748231     -5.082251      7.760910
  S      -5.099969     -5.664450      7.049581
  C      -3.793536     -3.801785      8.542084
  O      -4.215319     -2.743910      8.105347
  C      -0.163540     -4.879932      6.526016
  C       0.575042     -3.847624      5.933404
  C       1.969116     -3.871286      5.950128
  C       2.653456     -4.923078      6.563399
  C       1.903808     -5.932670      7.155466
  F       2.544455     -6.961353      7.762531
  C       0.512331     -5.934530      7.151880
  H      -3.142288     -1.715394      2.962165
  H      -4.831176     -1.674331      1.204447
  H      -3.638749     -2.170361     -0.030616
  H      -3.486044      1.807543      1.623637
  H      -1.535882     -2.903544     -0.277807
  H       0.904976     -2.914854     -0.585586
  H       2.424697     -2.243034      1.293414
  H      -0.993832     -1.608621      3.818824
  H      -7.041298     -4.344838      4.838443
  H      -6.713183     -5.066562      1.903820
  H      -8.302127     -4.602640      2.475450
  H      -6.097705     -1.268289      3.520301
  H      -7.910117     -5.662040      6.538681
  H      -9.559433     -7.393034      7.210619
  H     -10.550361     -8.922788      5.484657
  H      -8.248393     -6.976300      2.430317
  H      -1.929984     -3.767786      6.649118
  H      -2.408779     -6.712649      7.328708
  H      -1.788658     -5.504398      8.503109
  H      -3.360317     -3.871079      9.570731
  H       0.049788     -3.017941      5.459576
  H       2.531102     -3.060444      5.485338
  H       3.742298     -4.961911      6.594931
  H      -0.011380     -6.761000      7.633101
  N      -3.137596     -2.825751      5.043952
  N      -2.867997     -1.775478      5.544850
  H      -3.271155     -1.621610      6.501889
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.873366087798
  N      -3.441891     -3.682537      2.377481
  C      -3.555193     -4.586113      1.229158
  C      -2.770154     -5.835071      1.567192
  N      -3.265476     -6.324767      2.872413
  C      -4.469767     -7.183765      2.722973
  C      -5.264915     -7.016762      3.996055
  N      -5.508017     -5.577845      4.163818
  Mo     -3.866534     -4.378925      4.157675
  N      -2.242230     -5.171561      5.108125
  C      -1.360109     -6.063090      4.338221
  C      -2.219134     -7.059217      3.614054
  H      -0.673274     -6.596662      5.007894
  H      -0.730799     -5.477062      3.645611
  H      -2.714069     -7.707750      4.348079
  H      -1.635929     -7.688555      2.922724
  H      -6.199601     -7.587201      3.954007
  H      -4.700888     -7.395386      4.863867
  H      -5.056625     -6.836155      1.862900
  H      -4.163083     -8.225348      2.531295
  H      -3.157264     -4.126918      0.317681
  H      -4.614614     -4.820422      1.033089
  H      -1.708919     -5.570345      1.667151
  H      -2.867730     -6.621697      0.801822
  C      -2.952284     -2.312364      2.073558
  C      -3.751717     -1.632027      0.926316
  C      -3.347462     -0.200075      0.757417
  S      -2.505751      0.396923     -0.508514
  C      -3.742050      0.759445      1.845499
  O      -4.330781      0.415284      2.856256
  C      -1.451030     -2.313055      1.823021
  C      -0.888969     -2.669648      0.588056
  C       0.494871     -2.657666      0.406524
  C       1.347983     -2.276074      1.443336
  C       0.771461     -1.903627      2.650642
  F       1.577029     -1.499276      3.668113
  C      -0.601740     -1.920166      2.865617
  C      -6.933119     -5.132435      4.071421
  C      -7.233886     -4.532225      2.680234
  C      -6.882050     -3.076096      2.508536
  S      -7.473252     -2.197484      1.207111
  C      -6.087189     -2.387074      3.454274
  O      -5.378605     -2.947328      4.387492
  C      -7.941955     -6.200682      4.458709
  C      -8.335085     -6.316024      5.797893
  C      -9.263619     -7.283163      6.188984
  C      -9.820343     -8.154060      5.251616
  C      -9.426165     -8.020837      3.924619
  F      -9.957339     -8.854271      2.995103
  C      -8.506092     -7.066384      3.508914
  C      -1.680907     -4.811872      6.439250
  C      -2.377060     -5.646433      7.568693
  C      -3.741311     -5.083372      7.764519
  S      -5.101951     -5.651086      7.063611
  C      -3.781396     -3.824471      8.579675
  O      -4.122273     -2.734254      8.150598
  C      -0.163615     -4.877483      6.515913
  C       0.576813     -3.834353      5.945562
  C       1.971136     -3.857454      5.969348
  C       2.652914     -4.919437      6.567436
  C       1.900787     -5.940248      7.137089
  F       2.539657     -6.978229      7.729395
  C       0.509563     -5.943340      7.125220
  H      -3.138610     -1.714009      2.968534
  H      -4.821056     -1.657503      1.198236
  H      -3.621356     -2.150675     -0.029784
  H      -3.468015      1.818930      1.640764
  H      -1.525274     -2.919610     -0.260176
  H       0.916687     -2.930551     -0.561631
  H       2.430227     -2.244535      1.318042
  H      -0.992878     -1.597638      3.832272
  H      -7.049317     -4.337190      4.817751
  H      -6.739105     -5.126059      1.893326
  H      -8.310910     -4.615457      2.472167
  H      -6.073408     -1.288515      3.424659
  H      -7.920073     -5.630939      6.539008
  H      -9.566223     -7.354986      7.234483
  H     -10.550719     -8.913602      5.530319
  H      -8.246995     -7.009883      2.450746
  H      -1.928569     -3.762430      6.637896
  H      -2.410715     -6.710914      7.303686
  H      -1.778229     -5.515712      8.484690
  H      -3.420940     -3.942255      9.631340
  H       0.052771     -2.996248      5.485644
  H       2.534609     -3.038243      5.522568
  H       3.741568     -4.957843      6.604327
  H      -0.017397     -6.778478      7.587589
  N      -3.161393     -2.820250      5.045579
  N      -2.896198     -1.774309      5.554218
  H      -3.301305     -1.635550      6.514880
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.874033561434
  N      -3.439560     -3.681083      2.373658
  C      -3.572724     -4.579307      1.224322
  C      -2.794980     -5.836694      1.547941
  N      -3.276053     -6.327505      2.857817
  C      -4.480434     -7.186517      2.722150
  C      -5.268301     -7.016003      4.000067
  N      -5.513268     -5.577323      4.163940
  Mo     -3.871231     -4.380903      4.150511
  N      -2.242384     -5.169956      5.094222
  C      -1.361742     -6.048368      4.311343
  C      -2.219111     -7.052224      3.593115
  H      -0.658152     -6.575248      4.969786
  H      -0.747608     -5.455090      3.610975
  H      -2.700850     -7.703802      4.333717
  H      -1.636713     -7.677888      2.897729
  H      -6.203819     -7.586078      3.965975
  H      -4.700064     -7.393213      4.866383
  H      -5.073437     -6.839252      1.865743
  H      -4.175352     -8.228565      2.530223
  H      -3.180794     -4.120425      0.309579
  H      -4.636419     -4.804056      1.037132
  H      -1.730157     -5.581517      1.634720
  H      -2.909463     -6.619092      0.780851
  C      -2.945465     -2.310637      2.077351
  C      -3.741063     -1.622824      0.930522
  C      -3.335407     -0.189603      0.773733
  S      -2.488206      0.415910     -0.484906
  C      -3.736870      0.763683      1.863451
  O      -4.338945      0.416136      2.865432
  C      -1.445036     -2.310845      1.832171
  C      -0.878990     -2.673888      0.601026
  C       0.505647     -2.662654      0.423645
  C       1.354662     -2.276612      1.462566
  C       0.772786     -1.900035      2.665982
  F       1.575416     -1.494250      3.686091
  C      -0.601398     -1.912936      2.875658
  C      -6.938045     -5.133531      4.063871
  C      -7.235300     -4.555212      2.663001
  C      -6.858207     -3.109638      2.460361
  S      -7.403006     -2.263188      1.117459
  C      -6.075047     -2.404299      3.403701
  O      -5.390057     -2.948162      4.364532
  C      -7.945216     -6.198585      4.465521
  C      -8.337192     -6.296876      5.806621
  C      -9.263275     -7.260353      6.211848
  C      -9.819476     -8.144925      5.286760
  C      -9.427087     -8.028499      3.957880
  F      -9.958433     -8.874057      3.039484
  C      -8.508966     -7.078050      3.528276
  C      -1.680501     -4.808062      6.422177
  C      -2.370659     -5.643515      7.554414
  C      -3.733314     -5.087761      7.769599
  S      -5.096357     -5.646939      7.074751
  C      -3.779302     -3.846811      8.611688
  O      -4.038904     -2.730399      8.192707
  C      -0.162615     -4.872630      6.503463
  C       0.579319     -3.822866      5.947459
  C       1.974207     -3.842911      5.982232
  C       2.653923     -4.908471      6.575579
  C       1.899868     -5.936802      7.128939
  F       2.537947     -6.977860      7.715836
  C       0.509233     -5.943164      7.105778
  H      -3.131532     -1.717009      2.974809
  H      -4.812897     -1.651559      1.193487
  H      -3.604951     -2.134471     -0.028579
  H      -3.460443      1.824205      1.667194
  H      -1.512151     -2.929370     -0.248328
  H       0.930928     -2.938869     -0.542001
  H       2.437489     -2.245668      1.342307
  H      -0.991941     -1.592918      3.843796
  H      -7.056436     -4.327219      4.797129
  H      -6.758343     -5.173487      1.883250
  H      -8.315621     -4.622668      2.465592
  H      -6.045323     -1.306820      3.343448
  H      -7.923956     -5.600579      6.538205
  H      -9.564796     -7.318290      7.258528
  H     -10.548506     -8.901806      5.576092
  H      -8.251850     -7.036181      2.469022
  H      -1.931253     -3.758126      6.618911
  H      -2.406466     -6.706701      7.282453
  H      -1.765386     -5.518822      8.466778
  H      -3.517211     -4.007370      9.686352
  H       0.057743     -2.981052      5.491704
  H       2.537981     -3.017630      5.548485
  H       3.742293     -4.944244      6.621215
  H      -0.020640     -6.783795      7.554547
  N      -3.178819     -2.821703      5.050386
  N      -2.914572     -1.782561      5.570633
  H      -3.317219     -1.663085      6.537494
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.874708035079
  N      -3.436696     -3.677783      2.367834
  C      -3.582757     -4.571293      1.217340
  C      -2.811950     -5.835032      1.531675
  N      -3.283764     -6.326044      2.844618
  C      -4.486543     -7.187276      2.719439
  C      -5.268553     -7.013893      4.000882
  N      -5.517915     -5.575681      4.161143
  Mo     -3.878167     -4.378474      4.142156
  N      -2.244475     -5.163378      5.081538
  C      -1.363878     -6.030175      4.288063
  C      -2.218605     -7.041604      3.575773
  H      -0.646439     -6.550657      4.936941
  H      -0.763113     -5.430543      3.581171
  H      -2.690217     -7.695118      4.321241
  H      -1.635568     -7.664451      2.878399
  H      -6.203144     -7.585956      3.973591
  H      -4.695684     -7.387834      4.865723
  H      -5.084453     -6.842449      1.865366
  H      -4.181133     -8.229549      2.528840
  H      -3.193514     -4.112808      0.301013
  H      -4.648959     -4.788578      1.034789
  H      -1.744502     -5.588078      1.609529
  H      -2.939149     -6.614259      0.763477
  C      -2.938668     -2.307338      2.078161
  C      -3.721067     -1.616445      0.923856
  C      -3.317627     -0.181444      0.780484
  S      -2.452910      0.432974     -0.462235
  C      -3.741632      0.765661      1.866310
  O      -4.362174      0.412706      2.855353
  C      -1.436584     -2.306516      1.846558
  C      -0.860787     -2.676370      0.622002
  C       0.525023     -2.662602      0.454093
  C       1.365336     -2.267357      1.496885
  C       0.773455     -1.885861      2.693682
  F       1.568255     -1.473412      3.717602
  C      -0.602261     -1.900243      2.893892
  C      -6.944337     -5.137187      4.057613
  C      -7.244819     -4.580201      2.649580
  C      -6.847462     -3.144589      2.416584
  S      -7.362214     -2.329030      1.042256
  C      -6.072272     -2.421801      3.352884
  O      -5.406159     -2.946053      4.338551
  C      -7.947935     -6.199470      4.476479
  C      -8.333939     -6.281590      5.820567
  C      -9.256436     -7.241216      6.242435
  C      -9.815953     -8.138049      5.331097
  C      -9.430653     -8.036945      3.999043
  F      -9.965811     -8.893582      3.093223
  C      -8.515779     -7.090680      3.553079
  C      -1.681165     -4.803805      6.407916
  C      -2.367611     -5.640550      7.541752
  C      -3.727164     -5.086003      7.771930
  S      -5.095876     -5.635828      7.084658
  C      -3.775538     -3.856374      8.630625
  O      -3.943342     -2.720143      8.217338
  C      -0.162896     -4.872696      6.489569
  C       0.582367     -3.815353      5.953059
  C       1.977492     -3.838616      5.991791
  C       2.653588     -4.915057      6.568898
  C       1.896151     -5.951530      7.102158
  F       2.531293     -7.003267      7.672812
  C       0.505879     -5.954750      7.074786
  H      -3.132375     -1.716006      2.975518
  H      -4.797464     -1.650456      1.167642
  H      -3.568529     -2.122490     -0.035792
  H      -3.456969      1.826564      1.684458
  H      -1.487117     -2.940021     -0.229998
  H       0.957970     -2.943417     -0.506773
  H       2.448968     -2.233967      1.384994
  H      -0.997797     -1.582286      3.860581
  H      -7.064224     -4.320471      4.778665
  H      -6.786829     -5.220115      1.876004
  H      -8.328625     -4.634264      2.465767
  H      -6.030194     -1.326372      3.263181
  H      -7.919226     -5.575263      6.541527
  H      -9.552815     -7.286325      7.291214
  H     -10.542586     -8.892250      5.633173
  H      -8.265160     -7.061951      2.491867
  H      -1.929712     -3.754207      6.606529
  H      -2.409222     -6.702223      7.263622
  H      -1.755675     -5.523359      8.450677
  H      -3.623164     -4.048015      9.721119
  H       0.064745     -2.964145      5.510621
  H       2.543335     -3.006551      5.574017
  H       3.741743     -4.953266      6.617417
  H      -0.027625     -6.801891      7.506595
  N      -3.203917     -2.820490      5.054644
  N      -2.944230     -1.787438      5.587901
  H      -3.347718     -1.687828      6.558429
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.875353874151
  N      -3.423174     -3.678786      2.356752
  C      -3.570642     -4.570519      1.206790
  C      -2.812092     -5.841055      1.521717
  N      -3.284637     -6.329746      2.834836
  C      -4.491490     -7.183614      2.712512
  C      -5.273331     -7.004594      3.991759
  N      -5.521224     -5.566446      4.150403
  Mo     -3.879154     -4.378026      4.129745
  N      -2.244533     -5.162959      5.074477
  C      -1.367321     -6.025954      4.277739
  C      -2.221320     -7.041878      3.568778
  H      -0.637921     -6.538734      4.919434
  H      -0.775202     -5.427179      3.561859
  H      -2.691093     -7.695317      4.315147
  H      -1.635474     -7.665653      2.874565
  H      -6.210442     -7.572926      3.961545
  H      -4.706537     -7.383083      4.858592
  H      -5.085953     -6.833262      1.858812
  H      -4.192617     -8.228253      2.523528
  H      -3.168691     -4.117649      0.292702
  H      -4.636599     -4.778791      1.013465
  H      -1.742102     -5.604815      1.598266
  H      -2.949326     -6.617835      0.752695
  C      -2.928572     -2.307155      2.069532
  C      -3.702787     -1.626479      0.904534
  C      -3.321601     -0.185569      0.769267
  S      -2.452599      0.445859     -0.462572
  C      -3.781066      0.752695      1.847464
  O      -4.402831      0.386882      2.831664
  C      -1.423995     -2.297962      1.850458
  C      -0.833595     -2.668482      0.633372
  C       0.554095     -2.648428      0.481014
  C       1.380998     -2.246249      1.532480
  C       0.774329     -1.864995      2.721652
  F       1.556860     -1.447673      3.753106
  C      -0.603355     -1.884248      2.906094
  C      -6.949378     -5.131308      4.052263
  C      -7.259237     -4.582920      2.644026
  C      -6.856062     -3.149704      2.401358
  S      -7.368701     -2.341510      1.021125
  C      -6.076033     -2.422871      3.330574
  O      -5.409261     -2.937296      4.321524
  C      -7.947155     -6.194273      4.484896
  C      -8.317855     -6.270992      5.833939
  C      -9.232986     -7.230433      6.271337
  C      -9.801796     -8.132518      5.370765
  C      -9.433218     -8.035443      4.033897
  F      -9.978217     -8.895096      3.136922
  C      -8.525057     -7.089525      3.572638
  C      -1.681562     -4.801157      6.397222
  C      -2.362613     -5.634265      7.537732
  C      -3.721342     -5.085537      7.782170
  S      -5.089086     -5.632955      7.094083
  C      -3.797589     -3.864310      8.652595
  O      -3.900910     -2.716274      8.250947
  C      -0.162148     -4.874654      6.476411
  C       0.588253     -3.817884      5.945780
  C       1.983821     -3.847199      5.985346
  C       2.655474     -4.929284      6.556034
  C       1.893711     -5.966046      7.082168
  F       2.524941     -7.024647      7.644869
  C       0.503955     -5.962471      7.054938
  H      -3.134354     -1.716544      2.965554
  H      -4.783061     -1.679171      1.126303
  H      -3.524806     -2.129560     -0.052449
  H      -3.486317      1.814160      1.687057
  H      -1.448402     -2.938526     -0.224972
  H       0.999062     -2.929817     -0.474115
  H       2.465725     -2.208511      1.433842
  H      -1.011903     -1.577929      3.869542
  H      -7.069364     -4.310668      4.768546
  H      -6.813893     -5.229082      1.869428
  H      -8.345959     -4.631468      2.473418
  H      -6.029271     -1.328251      3.229720
  H      -7.896860     -5.560355      6.546780
  H      -9.516631     -7.271140      7.323802
  H     -10.523453     -8.886655      5.684586
  H      -8.289337     -7.066522      2.507923
  H      -1.930865     -3.754239      6.595582
  H      -2.409668     -6.695021      7.256188
  H      -1.743464     -5.521006      8.442305
  H      -3.777411     -4.077885      9.749404
  H       0.079060     -2.960600      5.505468
  H       2.551447     -3.013353      5.572292
  H       3.743459     -4.972177      6.605215
  H      -0.033192     -6.810260      7.480852
  N      -3.217659     -2.826825      5.059449
  N      -2.958323     -1.802247      5.611277
  H      -3.355339     -1.726928      6.588726
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.875973229598
  N      -3.426989     -3.670310      2.353537
  C      -3.584357     -4.555570      1.199521
  C      -2.828530     -5.830092      1.505548
  N      -3.293022     -6.321606      2.820697
  C      -4.496108     -7.182631      2.707023
  C      -5.269465     -7.004083      3.991951
  N      -5.525983     -5.566862      4.147944
  Mo     -3.890695     -4.373467      4.122359
  N      -2.250353     -5.152773      5.062040
  C      -1.371376     -6.006485      4.253980
  C      -2.222396     -7.027705      3.549840
  H      -0.632799     -6.515512      4.886513
  H      -0.791968     -5.400206      3.534084
  H      -2.687076     -7.683699      4.296775
  H      -1.634481     -7.648225      2.854405
  H      -6.202170     -7.580141      3.970578
  H      -4.692986     -7.374249      4.855543
  H      -5.098483     -6.838965      1.856316
  H      -4.193622     -8.226576      2.519641
  H      -3.186805     -4.100545      0.284841
  H      -4.652099     -4.758932      1.012993
  H      -1.757058     -5.599059      1.574785
  H      -2.974605     -6.603520      0.734640
  C      -2.926762     -2.299362      2.073875
  C      -3.683087     -1.606893      0.905193
  C      -3.286203     -0.169696      0.778240
  S      -2.397543      0.455372     -0.442745
  C      -3.743066      0.770348      1.856755
  O      -4.378900      0.409237      2.833506
  C      -1.419462     -2.297276      1.867999
  C      -0.821595     -2.673969      0.656482
  C       0.566654     -2.655094      0.512850
  C       1.387352     -2.246668      1.566660
  C       0.774263     -1.860358      2.750780
  F       1.550401     -1.437578      3.784075
  C      -0.604473     -1.880936      2.928115
  C      -6.956944     -5.141572      4.051112
  C      -7.274228     -4.613507      2.637971
  C      -6.853714     -3.190051      2.363886
  S      -7.339610     -2.414742      0.954256
  C      -6.082387     -2.443875      3.284433
  O      -5.434126     -2.936347      4.299535
  C      -7.947756     -6.204120      4.499906
  C      -8.313821     -6.266737      5.850928
  C      -9.223565     -7.224819      6.302391
  C      -9.791279     -8.139742      5.414285
  C      -9.427346     -8.056503      4.075116
  F      -9.970898     -8.929281      3.190043
  C      -8.524835     -7.112056      3.600002
  C      -1.682557     -4.794828      6.386034
  C      -2.362736     -5.624996      7.530748
  C      -3.720499     -5.074453      7.776647
  S      -5.094177     -5.623906      7.098428
  C      -3.809324     -3.846246      8.636122
  O      -3.821448     -2.696212      8.225057
  C      -0.163763     -4.874464      6.463858
  C       0.590714     -3.812091      5.951294
  C       1.985952     -3.848077      5.988518
  C       2.653643     -4.942621      6.539877
  C       1.888141     -5.984459      7.050467
  F       2.514558     -7.055363      7.595906
  C       0.498361     -5.973983      7.025611
  H      -3.138041     -1.711648      2.971449
  H      -4.766348     -1.649764      1.115661
  H      -3.499475     -2.107046     -0.052214
  H      -3.434944      1.828753      1.701846
  H      -1.431694     -2.949005     -0.203306
  H       1.017380     -2.942463     -0.437816
  H       2.472588     -2.208880      1.473867
  H      -1.018410     -1.576406      3.889948
  H      -7.078636     -4.312219      4.757242
  H      -6.848147     -5.280026      1.870660
  H      -8.363796     -4.649557      2.480389
  H      -6.026170     -1.353086      3.154343
  H      -7.893869     -5.545867      6.554064
  H      -9.503684     -7.254637      7.356165
  H     -10.508334     -8.893470      5.739355
  H      -8.293154     -7.100051      2.534204
  H      -1.924980     -3.747445      6.586230
  H      -2.415085     -6.686243      7.252795
  H      -1.739341     -5.511068      8.432407
  H      -3.894354     -4.054480      9.730575
  H       0.085041     -2.944475      5.527146
  H       2.557173     -3.009660      5.588894
  H       3.741536     -4.991016      6.586935
  H      -0.041421     -6.825982      7.439912
  N      -3.247969     -2.829439      5.067420
  N      -2.992770     -1.813404      5.636917
  H      -3.389428     -1.762313      6.616612
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.876466652035
  N      -3.414979     -3.668970      2.348196
  C      -3.573901     -4.551607      1.191036
  C      -2.827749     -5.832561      1.498931
  N      -3.296154     -6.320752      2.815347
  C      -4.497066     -7.186278      2.702655
  C      -5.271850     -7.004615      3.987064
  N      -5.526740     -5.566345      4.139275
  Mo     -3.894005     -4.372444      4.112334
  N      -2.255596     -5.146693      5.057580
  C      -1.374657     -6.002097      4.249110
  C      -2.225939     -7.025094      3.549481
  H      -0.638331     -6.512306      4.882409
  H      -0.796318     -5.395557      3.529280
  H      -2.695029     -7.675490      4.298574
  H      -1.637452     -7.650249      2.858618
  H      -6.204166     -7.580973      3.965756
  H      -4.695011     -7.371597      4.851822
  H      -5.101213     -6.849871      1.849966
  H      -4.192044     -8.230233      2.519907
  H      -3.170958     -4.096110      0.279117
  H      -4.642810     -4.747407      1.002088
  H      -1.754629     -5.610336      1.567441
  H      -2.979343     -6.605768      0.728912
  C      -2.920960     -2.295134      2.071560
  C      -3.672752     -1.598538      0.902945
  C      -3.272843     -0.161572      0.777268
  S      -2.386952      0.462312     -0.446067
  C      -3.720909      0.779234      1.859599
  O      -4.360277      0.420971      2.834573
  C      -1.413026     -2.290454      1.869265
  C      -0.814371     -2.668579      0.658437
  C       0.573329     -2.645303      0.513768
  C       1.393252     -2.230613      1.565253
  C       0.780079     -1.843848      2.749381
  F       1.554824     -1.415882      3.781014
  C      -0.598654     -1.869899      2.928246
  C      -6.957659     -5.143103      4.043743
  C      -7.279778     -4.633311      2.625078
  C      -6.850828     -3.218154      2.325036
  S      -7.324409     -2.469604      0.896709
  C      -6.081690     -2.457831      3.235352
  O      -5.442516     -2.933674      4.265121
  C      -7.948120     -6.198726      4.507898
  C      -8.307148     -6.248015      5.861291
  C      -9.217288     -7.199444      6.326054
  C      -9.792045     -8.120798      5.449277
  C      -9.434752     -8.050946      4.107443
  F      -9.984852     -8.931017      3.233695
  C      -8.532305     -7.113300      3.619194
  C      -1.687882     -4.793316      6.386123
  C      -2.362493     -5.632440      7.528747
  C      -3.721366     -5.089344      7.787364
  S      -5.100714     -5.628581      7.109213
  C      -3.834134     -3.896677      8.692576
  O      -3.755523     -2.729383      8.338110
  C      -0.169434     -4.870689      6.460616
  C       0.580172     -3.799623      5.960158
  C       1.974999     -3.831429      5.992673
  C       2.648038     -4.930947      6.528111
  C       1.887117     -5.981504      7.028239
  F       2.517205     -7.057538      7.559638
  C       0.496838     -5.975172      7.007629
  H      -3.134918     -1.709911      2.970410
  H      -4.757207     -1.639873      1.110474
  H      -3.486751     -2.096292     -0.055206
  H      -3.414871      1.837652      1.700386
  H      -1.425365     -2.949874     -0.198537
  H       1.024450     -2.934759     -0.436147
  H       2.478247     -2.188879      1.470903
  H      -1.012512     -1.567254      3.892096
  H      -7.074991     -4.305179      4.740528
  H      -6.859702     -5.313914      1.866768
  H      -8.370173     -4.665198      2.472840
  H      -6.018881     -1.370595      3.083807
  H      -7.881026     -5.522086      6.555701
  H      -9.491941     -7.219245      7.381519
  H     -10.509114     -8.869748      5.785201
  H      -8.306041     -7.111067      2.552130
  H      -1.928931     -3.746783      6.595616
  H      -2.415043     -6.691928      7.244542
  H      -1.733915     -5.524936      8.427338
  H      -4.018330     -4.148639      9.764760
  H       0.069910     -2.927936      5.550014
  H       2.543296     -2.986642      5.602217
  H       3.736243     -4.976301      6.571042
  H      -0.038470     -6.834150      7.413374
  N      -3.260601     -2.830037      5.062186
  N      -3.002030     -1.826603      5.648712
  H      -3.391388     -1.804633      6.633565
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.877157859848
  N      -3.401325     -3.671151      2.348412
  C      -3.562880     -4.551593      1.189646
  C      -2.824319     -5.837700      1.496270
  N      -3.293949     -6.325549      2.812357
  C      -4.497712     -7.186542      2.698204
  C      -5.274659     -7.003215      3.980576
  N      -5.526686     -5.564303      4.133441
  Mo     -3.890693     -4.378593      4.107633
  N      -2.255171     -5.152932      5.058442
  C      -1.374900     -6.007376      4.248689
  C      -2.226010     -7.030840      3.549216
  H      -0.633524     -6.514462      4.879055
  H      -0.801773     -5.399569      3.525918
  H      -2.697674     -7.681187      4.296990
  H      -1.635649     -7.656965      2.860738
  H      -6.208332     -7.577399      3.955187
  H      -4.702814     -7.373460      4.847699
  H      -5.099352     -6.845777      1.845424
  H      -4.196712     -8.231533      2.514975
  H      -3.152709     -4.097850      0.279803
  H      -4.632562     -4.740167      0.995869
  H      -1.749567     -5.622739      1.563182
  H      -2.982564     -6.608491      0.725298
  C      -2.913364     -2.296355      2.071681
  C      -3.667770     -1.606325      0.901308
  C      -3.285044     -0.164368      0.780910
  S      -2.407410      0.474404     -0.440722
  C      -3.747947      0.767497      1.864464
  O      -4.395704      0.399878      2.830390
  C      -1.405552     -2.286847      1.868942
  C      -0.804164     -2.660225      0.658224
  C       0.583847     -2.631391      0.516061
  C       1.400365     -2.215281      1.569472
  C       0.783867     -1.832640      2.753409
  F       1.555300     -1.403630      3.786964
  C      -0.595068     -1.864685      2.929575
  C      -6.957314     -5.138510      4.044508
  C      -7.284401     -4.630332      2.626391
  C      -6.845290     -3.219660      2.318942
  S      -7.309681     -2.476060      0.884966
  C      -6.074773     -2.459153      3.228178
  O      -5.439709     -2.933688      4.260623
  C      -7.947315     -6.192766      4.513247
  C      -8.303097     -6.240244      5.867640
  C      -9.212741     -7.190546      6.335637
  C      -9.790639     -8.112319      5.461262
  C      -9.437318     -8.043544      4.118367
  F      -9.991063     -8.923071      3.246443
  C      -8.535394     -7.106945      3.626902
  C      -1.685154     -4.793773      6.383789
  C      -2.355543     -5.623958      7.535948
  C      -3.718311     -5.093590      7.797691
  S      -5.093064     -5.645900      7.121561
  C      -3.870326     -3.886008      8.676469
  O      -3.737308     -2.725565      8.313396
  C      -0.166825     -4.872390      6.455968
  C       0.583749     -3.802912      5.953769
  C       1.978843     -3.836399      5.984524
  C       2.651342     -4.936360      6.519227
  C       1.889528     -5.985770      7.020495
  F       2.518803     -7.063069      7.550090
  C       0.499371     -5.977445      7.002142
  H      -3.129581     -1.711814      2.970224
  H      -4.752058     -1.662301      1.104396
  H      -3.470727     -2.099990     -0.056819
  H      -3.456867      1.830637      1.708409
  H      -1.412754     -2.941637     -0.200703
  H       1.037617     -2.917448     -0.433641
  H       2.485353     -2.169264      1.476840
  H      -1.011977     -1.571412      3.895067
  H      -7.071050     -4.299664      4.740481
  H      -6.877032     -5.316770      1.866065
  H      -8.376255     -4.652029      2.482506
  H      -6.008977     -1.372087      3.073658
  H      -7.875320     -5.513357      6.559910
  H      -9.484893     -7.208953      7.391790
  H     -10.507585     -8.860214      5.799801
  H      -8.312647     -7.105710      2.559142
  H      -1.926509     -3.746054      6.588549
  H      -2.404221     -6.686213      7.261254
  H      -1.724616     -5.504724      8.430673
  H      -4.154735     -4.116402      9.730626
  H       0.075483     -2.930446      5.542982
  H       2.546896     -2.992269      5.593130
  H       3.739513     -4.983541      6.560756
  H      -0.035860     -6.835659      7.409674
  N      -3.259929     -2.842349      5.071782
  N      -2.996089     -1.852279      5.679481
  H      -3.367196     -1.868745      6.673567
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.877721729395
  N      -3.401497     -3.663129      2.347571
  C      -3.566539     -4.544698      1.187962
  C      -2.826025     -5.831123      1.494678
  N      -3.291887     -6.319128      2.812365
  C      -4.495078     -7.182028      2.699400
  C      -5.270056     -6.998967      3.981996
  N      -5.527151     -5.559763      4.132900
  Mo     -3.893312     -4.376997      4.101170
  N      -2.257308     -5.145509      5.058750
  C      -1.374697     -5.998693      4.247164
  C      -2.223075     -7.024033      3.548755
  H      -0.627969     -6.501329      4.874069
  H      -0.809914     -5.386237      3.522048
  H      -2.696600     -7.677457      4.292582
  H      -1.629211     -7.648322      2.861562
  H      -6.200274     -7.578811      3.958289
  H      -4.695753     -7.364002      4.849869
  H      -5.098084     -6.840926      1.847939
  H      -4.193700     -8.226790      2.516025
  H      -3.154483     -4.093043      0.278281
  H      -4.636752     -4.731101      0.995340
  H      -1.750911     -5.616179      1.557212
  H      -2.987581     -6.601903      0.724396
  C      -2.908916     -2.291826      2.068563
  C      -3.658953     -1.600195      0.897271
  C      -3.276438     -0.158017      0.781805
  S      -2.401696      0.484830     -0.439389
  C      -3.740943      0.770354      1.868517
  O      -4.391995      0.398939      2.830596
  C      -1.399264     -2.292664      1.865511
  C      -0.794470     -2.663934      0.656048
  C       0.594539     -2.637596      0.520866
  C       1.407849     -2.223636      1.577273
  C       0.788344     -1.840642      2.759851
  F       1.555459     -1.410005      3.795217
  C      -0.591039     -1.874703      2.929769
  C      -6.959860     -5.138431      4.053429
  C      -7.295312     -4.628313      2.638258
  C      -6.848662     -3.220379      2.325055
  S      -7.303007     -2.481681      0.885012
  C      -6.081466     -2.457176      3.235292
  O      -5.447649     -2.929112      4.268604
  C      -7.943875     -6.198070      4.522778
  C      -8.302419     -6.247537      5.876237
  C      -9.208091     -7.203072      6.341600
  C      -9.778397     -8.128096      5.465831
  C      -9.422178     -8.057346      4.123682
  F      -9.968886     -8.939913      3.250510
  C      -8.524625     -7.115348      3.634762
  C      -1.680291     -4.782063      6.381782
  C      -2.349152     -5.599236      7.544557
  C      -3.717801     -5.085297      7.809206
  S      -5.091356     -5.662235      7.146381
  C      -3.939217     -3.866588      8.656184
  O      -3.779993     -2.711361      8.280839
  C      -0.163043     -4.869487      6.449089
  C       0.593425     -3.807488      5.940299
  C       1.988357     -3.853005      5.960522
  C       2.655442     -4.957185      6.493049
  C       1.888062     -5.998112      7.003519
  F       2.510781     -7.080185      7.531329
  C       0.497860     -5.977972      6.995351
  H      -3.122776     -1.706098      2.967254
  H      -4.742866     -1.657767      1.100120
  H      -3.458048     -2.091575     -0.061030
  H      -3.447040      1.833522      1.717821
  H      -1.399732     -2.939646     -0.206956
  H       1.051720     -2.923316     -0.427345
  H       2.493093     -2.178359      1.487112
  H      -1.016751     -1.586114      3.891627
  H      -7.073817     -4.301684      4.751768
  H      -6.903736     -5.318878      1.873283
  H      -8.388800     -4.638831      2.504395
  H      -6.017414     -1.369980      3.078763
  H      -7.880810     -5.517701      6.569047
  H      -9.483096     -7.223207      7.396995
  H     -10.491782     -8.880029      5.802908
  H      -8.298962     -7.111524      2.567701
  H      -1.914083     -3.732893      6.582679
  H      -2.393743     -6.664744      7.283342
  H      -1.715487     -5.465005      8.434466
  H      -4.331920     -4.077542      9.677096
  H       0.090034     -2.932047      5.529918
  H       2.560739     -3.015410      5.561813
  H       3.743403     -5.014553      6.526524
  H      -0.039539     -6.830573      7.411972
  N      -3.265314     -2.846650      5.076730
  N      -2.993367     -1.871724      5.707526
  H      -3.348995     -1.913753      6.710561
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.878106241432
  N      -3.394502     -3.661922      2.344399
  C      -3.565305     -4.540488      1.183737
  C      -2.832240     -5.831411      1.486477
  N      -3.297352     -6.318852      2.804666
  C      -4.500114     -7.181113      2.692695
  C      -5.275404     -6.999833      3.975747
  N      -5.529339     -5.560931      4.130406
  Mo     -3.895320     -4.379058      4.093910
  N      -2.256627     -5.145523      5.051325
  C      -1.376967     -5.997204      4.235999
  C      -2.226861     -7.022572      3.539300
  H      -0.627368     -6.500387      4.859542
  H      -0.814747     -5.383751      3.509603
  H      -2.696466     -7.675035      4.286594
  H      -1.636089     -7.647197      2.849849
  H      -6.207873     -7.575943      3.950674
  H      -4.702214     -7.369916      4.842708
  H      -5.103176     -6.837173      1.842198
  H      -4.198853     -8.225448      2.506601
  H      -3.151870     -4.088476      0.274599
  H      -4.636742     -4.720560      0.991336
  H      -1.755716     -5.622884      1.546611
  H      -3.000499     -6.600006      0.715675
  C      -2.901738     -2.290031      2.069365
  C      -3.649006     -1.600505      0.893855
  C      -3.275322     -0.155409      0.785416
  S      -2.395869      0.496995     -0.427553
  C      -3.756216      0.766977      1.869487
  O      -4.415432      0.389349      2.823849
  C      -1.391851     -2.285174      1.871514
  C      -0.782627     -2.654088      0.663425
  C       0.606851     -2.623622      0.531800
  C       1.415911     -2.208800      1.591333
  C       0.791667     -1.829555      2.772566
  F       1.555108     -1.400215      3.811714
  C      -0.588146     -1.866339      2.938101
  C      -6.962442     -5.139667      4.052110
  C      -7.302460     -4.637408      2.635253
  C      -6.843743     -3.237066      2.307498
  S      -7.283671     -2.514844      0.854582
  C      -6.078485     -2.466519      3.213128
  O      -5.451837     -2.928792      4.255527
  C      -7.945043     -6.196816      4.530988
  C      -8.300673     -6.236402      5.885587
  C      -9.205474     -7.188099      6.360248
  C      -9.778185     -8.119368      5.492629
  C      -9.425116     -8.058722      4.149267
  F      -9.974912     -8.946934      3.283821
  C      -8.528293     -7.120787      3.651230
  C      -1.675672     -4.779345      6.370058
  C      -2.340483     -5.589773      7.538692
  C      -3.710071     -5.090356      7.812643
  S      -5.083947     -5.675591      7.161983
  C      -3.961686     -3.875541      8.655602
  O      -3.723235     -2.721626      8.315497
  C      -0.157732     -4.870927      6.439082
  C       0.602160     -3.811632      5.929653
  C       1.997328     -3.859762      5.955569
  C       2.660484     -4.963052      6.494437
  C       1.889288     -6.000886      7.005293
  F       2.508821     -7.080874      7.540366
  C       0.499315     -5.978850      6.990751
  H      -3.119506     -1.706621      2.968343
  H      -4.734946     -1.666978      1.085047
  H      -3.436901     -2.088093     -0.063919
  H      -3.460000      1.830893      1.728844
  H      -1.384406     -2.931874     -0.201551
  H       1.067575     -2.906857     -0.415398
  H       2.501292     -2.160485      1.504573
  H      -1.016455     -1.580357      3.899584
  H      -7.074075     -4.298907      4.745404
  H      -6.924307     -5.337841      1.872309
  H      -8.397360     -4.637519      2.511328
  H      -6.004917     -1.381822      3.041607
  H      -7.877725     -5.501458      6.572130
  H      -9.478130     -7.200102      7.416377
  H     -10.491294     -8.868332      5.836854
  H      -8.305601     -7.124648      2.583630
  H      -1.904885     -3.728822      6.567794
  H      -2.379778     -6.657357      7.283442
  H      -1.704249     -5.447258      8.425656
  H      -4.466129     -4.080039      9.626453
  H       0.101516     -2.936243      5.515969
  H       2.572764     -3.024411      5.556849
  H       3.748170     -5.021808      6.532637
  H      -0.041517     -6.828984      7.407665
  N      -3.276661     -2.848928      5.077441
  N      -3.003396     -1.888281      5.726589
  H      -3.350821     -1.961160      6.734793
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.878385819326
  N      -3.387370     -3.656325      2.343529
  C      -3.552588     -4.536813      1.181624
  C      -2.820363     -5.827586      1.487510
  N      -3.292306     -6.315739      2.804244
  C      -4.492984     -7.180779      2.684294
  C      -5.273780     -7.007445      3.965728
  N      -5.525146     -5.569057      4.127597
  Mo     -3.891847     -4.383754      4.086341
  N      -2.255623     -5.148015      5.052177
  C      -1.373263     -6.002623      4.241119
  C      -2.222982     -7.023377      3.538805
  H      -0.632401     -6.512317      4.870176
  H      -0.802200     -5.388479      3.522450
  H      -2.692923     -7.676295      4.285757
  H      -1.635256     -7.647041      2.846072
  H      -6.207071     -7.581278      3.935939
  H      -4.701662     -7.382631      4.831759
  H      -5.093805     -6.832794      1.833412
  H      -4.187846     -8.222741      2.491894
  H      -3.137791     -4.081951      0.274347
  H      -4.623475     -4.717154      0.986755
  H      -1.744684     -5.616941      1.553193
  H      -2.983036     -6.597229      0.716677
  C      -2.896651     -2.283991      2.066981
  C      -3.655000     -1.593169      0.897737
  C      -3.283221     -0.146939      0.791524
  S      -2.411444      0.509919     -0.424477
  C      -3.753923      0.771441      1.883410
  O      -4.411348      0.391654      2.838016
  C      -1.388925     -2.276254      1.857437
  C      -0.787499     -2.637421      0.643156
  C       0.601370     -2.603807      0.502767
  C       1.416942     -2.195439      1.559871
  C       0.800022     -1.825306      2.748047
  F       1.569356     -1.403723      3.786507
  C      -0.578586     -1.864784      2.920752
  C      -6.957743     -5.144635      4.055124
  C      -7.306006     -4.639586      2.641280
  C      -6.838113     -3.244834      2.307503
  S      -7.268807     -2.528878      0.849372
  C      -6.074943     -2.472394      3.213872
  O      -5.449028     -2.935225      4.256422
  C      -7.941143     -6.198404      4.538881
  C      -8.292413     -6.234469      5.894432
  C      -9.199632     -7.181732      6.373544
  C      -9.778888     -8.111776      5.509122
  C      -9.429925     -8.055315      4.164423
  F      -9.986863     -8.943070      3.303109
  C      -8.530887     -7.122171      3.662128
  C      -1.675273     -4.779040      6.370344
  C      -2.343659     -5.577886      7.543355
  C      -3.719326     -5.103746      7.819285
  S      -5.090906     -5.713475      7.185916
  C      -4.022093     -3.879257      8.627764
  O      -3.736054     -2.731976      8.292023
  C      -0.157329     -4.878153      6.443533
  C       0.605506     -3.823169      5.929915
  C       2.000279     -3.873049      5.962066
  C       2.659607     -4.973739      6.511074
  C       1.884633     -6.007337      7.025421
  F       2.500963     -7.083021      7.571887
  C       0.494481     -5.984470      7.003732
  H      -3.106708     -1.701970      2.968209
  H      -4.740027     -1.663258      1.096244
  H      -3.448631     -2.077590     -0.062728
  H      -3.456992      1.835372      1.744190
  H      -1.394197     -2.912097     -0.219568
  H       1.056497     -2.880260     -0.449118
  H       2.501613     -2.145439      1.465249
  H      -1.005822     -1.575732      3.882488
  H      -7.061921     -4.304208      4.749962
  H      -6.943141     -5.344483      1.874544
  H      -8.402180     -4.628964      2.529425
  H      -5.999874     -1.388225      3.040490
  H      -7.863294     -5.500729      6.578710
  H      -9.468768     -7.191145      7.430599
  H     -10.494079     -8.857106      5.856988
  H      -8.310736     -7.126724      2.594011
  H      -1.894059     -3.724768      6.563358
  H      -2.366071     -6.649653      7.303373
  H      -1.712593     -5.415355      8.430869
  H      -4.606035     -4.061666      9.555450
  H       0.104261     -2.950351      5.512015
  H       2.579490     -3.041287      5.561138
  H       3.747008     -5.033426      6.554259
  H      -0.049192     -6.831725      7.422237
  N      -3.273445     -2.850003      5.070507
  N      -2.992855     -1.906302      5.736856
  H      -3.321203     -2.005950      6.753057
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.878501174762
  N      -3.409689     -3.634203      2.338577
  C      -3.589254     -4.512878      1.177607
  C      -2.844016     -5.798180      1.470024
  N      -3.296885     -6.292767      2.790737
  C      -4.491130     -7.168321      2.683807
  C      -5.257426     -7.002100      3.975583
  N      -5.526976     -5.566931      4.136857
  Mo     -3.902186     -4.368171      4.080472
  N      -2.258959     -5.126673      5.038585
  C      -1.370751     -5.961823      4.214404
  C      -2.211776     -6.990045      3.510588
  H      -0.618186     -6.465299      4.834310
  H      -0.812619     -5.334909      3.495976
  H      -2.663208     -7.655305      4.257924
  H      -1.622952     -7.600389      2.807169
  H      -6.182965     -7.589153      3.962665
  H      -4.667272     -7.365744      4.834104
  H      -5.103694     -6.823498      1.840352
  H      -4.178678     -8.207244      2.486141
  H      -3.195194     -4.054844      0.262797
  H      -4.661970     -4.699096      1.001834
  H      -1.769407     -5.578373      1.525287
  H      -3.008167     -6.566691      0.698226
  C      -2.892433     -2.272577      2.065223
  C      -3.632682     -1.565727      0.893919
  C      -3.246680     -0.122564      0.810268
  S      -2.341902      0.540639     -0.378231
  C      -3.742470      0.787707      1.897279
  O      -4.429196      0.402464      2.829178
  C      -1.384503     -2.293989      1.863969
  C      -0.782197     -2.672412      0.655540
  C       0.607908     -2.662150      0.523425
  C       1.423923     -2.260701      1.583212
  C       0.806118     -1.874474      2.765479
  F       1.576466     -1.459158      3.806021
  C      -0.573699     -1.891861      2.930487
  C      -6.963678     -5.154344      4.063879
  C      -7.318978     -4.657472      2.650367
  C      -6.827809     -3.274941      2.295909
  S      -7.217931     -2.591053      0.810245
  C      -6.078127     -2.486467      3.200014
  O      -5.473556     -2.933462      4.262359
  C      -7.936428     -6.215776      4.552660
  C      -8.293815     -6.244206      5.906681
  C      -9.192514     -7.197464      6.390067
  C      -9.757125     -8.141273      5.531024
  C      -9.403138     -8.091885      4.187306
  F      -9.946229     -8.993046      3.331123
  C      -8.512539     -7.152940      3.681035
  C      -1.679994     -4.761706      6.357320
  C      -2.356848     -5.557462      7.526919
  C      -3.731585     -5.087418      7.812769
  S      -5.111260     -5.704113      7.202832
  C      -4.030644     -3.857783      8.614341
  O      -3.731375     -2.714015      8.275599
  C      -0.162649     -4.872315      6.435773
  C       0.608107     -3.811185      5.946687
  C       2.002571     -3.870239      5.982278
  C       2.652822     -4.986250      6.510391
  C       1.870180     -6.025673      7.001012
  F       2.479562     -7.115869      7.526038
  C       0.480522     -5.993940      6.975395
  H      -3.097242     -1.688320      2.966600
  H      -4.720219     -1.628283      1.079010
  H      -3.420072     -2.042522     -0.069046
  H      -3.432745      1.850537      1.779375
  H      -1.386959     -2.941731     -0.210027
  H       1.064139     -2.950823     -0.424248
  H       2.509718     -2.228408      1.494441
  H      -1.003723     -1.584514      3.884868
  H      -7.075607     -4.311798      4.754940
  H      -6.990376     -5.378959      1.884302
  H      -8.417104     -4.622410      2.557997
  H      -5.995458     -1.405865      3.006533
  H      -7.876919     -5.499599      6.586603
  H      -9.466241     -7.200840      7.445965
  H     -10.465341     -8.891849      5.881854
  H      -8.287751     -7.162752      2.613896
  H      -1.888892     -3.706087      6.548688
  H      -2.379286     -6.628239      7.282586
  H      -1.726737     -5.399604      8.416596
  H      -4.643397     -4.027284      9.525189
  H       0.111570     -2.927656      5.545795
  H       2.588008     -3.033621      5.600326
  H       3.739707     -5.053521      6.555875
  H      -0.070403     -6.846401      7.373373
  N      -3.296042     -2.832110      5.067305
  N      -3.021496     -1.885477      5.733354
  H      -3.349789     -1.992164      6.749505
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.878622992548
  N      -3.403914     -3.626076      2.345745
  C      -3.575731     -4.507032      1.184540
  C      -2.835259     -5.793074      1.484399
  N      -3.301805     -6.286921      2.802074
  C      -4.497290     -7.159864      2.682025
  C      -5.265609     -7.004648      3.974141
  N      -5.525662     -5.570913      4.153067
  Mo     -3.900643     -4.366129      4.086392
  N      -2.260933     -5.130580      5.048160
  C      -1.377352     -5.981058      4.234505
  C      -2.226541     -6.997839      3.524748
  H      -0.644136     -6.498325      4.865758
  H      -0.796590     -5.366290      3.523694
  H      -2.687935     -7.657201      4.270889
  H      -1.644365     -7.614360      2.821499
  H      -6.196422     -7.583277      3.949716
  H      -4.681128     -7.385840      4.828383
  H      -5.107297     -6.808761      1.839471
  H      -4.183479     -8.196840      2.476080
  H      -3.175433     -4.049761      0.272255
  H      -4.647656     -4.692761      1.001252
  H      -1.761040     -5.574464      1.551447
  H      -2.992237     -6.563359      0.712816
  C      -2.886557     -2.265332      2.066876
  C      -3.638682     -1.560351      0.902622
  C      -3.251831     -0.118255      0.808140
  S      -2.363486      0.539851     -0.395706
  C      -3.728905      0.796728      1.899651
  O      -4.398909      0.416062      2.845381
  C      -1.379266     -2.288881      1.850566
  C      -0.790155     -2.666470      0.635216
  C       0.598126     -2.655281      0.487182
  C       1.426612     -2.253689      1.537773
  C       0.822798     -1.868923      2.727458
  F       1.604602     -1.453183      3.758593
  C      -0.554556     -1.888434      2.908608
  C      -6.961808     -5.158661      4.075131
  C      -7.314078     -4.653082      2.663960
  C      -6.841266     -3.261086      2.323655
  S      -7.253914     -2.559755      0.852676
  C      -6.085504     -2.479010      3.227710
  O      -5.463309     -2.931396      4.278132
  C      -7.935952     -6.225486      4.548878
  C      -8.312781     -6.255668      5.897658
  C      -9.212905     -7.213762      6.368898
  C      -9.759747     -8.160839      5.502167
  C      -9.387446     -8.109002      4.163419
  F      -9.913322     -9.013250      3.299767
  C      -8.495540     -7.164902      3.669406
  C      -1.682676     -4.759095      6.364903
  C      -2.355799     -5.545708      7.540261
  C      -3.737320     -5.092702      7.822095
  S      -5.111259     -5.738077      7.225398
  C      -4.041553     -3.852403      8.604303
  O      -3.703018     -2.717323      8.272025
  C      -0.164306     -4.873165      6.441043
  C       0.608697     -3.823807      5.928939
  C       2.002801     -3.886604      5.963467
  C       2.650404     -4.993451      6.514096
  C       1.866113     -6.020313      7.026900
  F       2.473595     -7.101845      7.572522
  C       0.476517     -5.985050      7.002703
  H      -3.082654     -1.679349      2.969770
  H      -4.724033     -1.620986      1.098645
  H      -3.438097     -2.041525     -0.061086
  H      -3.422107      1.859153      1.771221
  H      -1.404378     -2.935593     -0.223411
  H       1.043556     -2.941822     -0.466253
  H       2.511193     -2.219953      1.436047
  H      -0.978032     -1.569002      3.860600
  H      -7.078945     -4.321943      4.772565
  H      -6.967884     -5.362802      1.895316
  H      -8.412084     -4.633683      2.566455
  H      -6.009359     -1.396960      3.043547
  H      -7.910839     -5.508083      6.582986
  H      -9.501821     -7.218060      7.420724
  H     -10.468603     -8.915482      5.842802
  H      -8.255611     -7.173572      2.605502
  H      -1.886834     -3.702312      6.552521
  H      -2.359162     -6.620241      7.312172
  H      -1.731719     -5.367683      8.431124
  H      -4.694042     -4.002652      9.490981
  H       0.113243     -2.948174      5.508932
  H       2.591306     -3.060728      5.563243
  H       3.737243     -5.062308      6.559000
  H      -0.076786     -6.828107      7.417432
  N      -3.282393     -2.832611      5.069839
  N      -2.994940     -1.890387      5.737704
  H      -3.317997     -1.968195      6.757565
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.878818091528
  N      -3.401488     -3.621087      2.339676
  C      -3.570745     -4.502697      1.177749
  C      -2.826946     -5.787602      1.478489
  N      -3.293796     -6.283261      2.796174
  C      -4.488359     -7.159112      2.675133
  C      -5.254178     -7.006962      3.968848
  N      -5.519313     -5.574183      4.149280
  Mo     -3.897545     -4.365800      4.079263
  N      -2.262568     -5.131495      5.047395
  C      -1.373272     -5.977630      4.235264
  C      -2.218147     -6.994440      3.519605
  H      -0.642228     -6.495363      4.868302
  H      -0.790224     -5.360973      3.528254
  H      -2.681410     -7.657948      4.260762
  H      -1.631318     -7.607141      2.816922
  H      -6.181840     -7.590400      3.944689
  H      -4.667375     -7.386384      4.821988
  H      -5.100525     -6.809375      1.833718
  H      -4.172360     -8.195229      2.468252
  H      -3.171181     -4.045538      0.265363
  H      -4.642225     -4.691263      0.993406
  H      -1.753316     -5.566862      1.547496
  H      -2.980773     -6.558457      0.706778
  C      -2.885090     -2.260534      2.060221
  C      -3.639745     -1.553248      0.900756
  C      -3.258721     -0.109383      0.811112
  S      -2.370207      0.555555     -0.388703
  C      -3.732630      0.798970      1.910057
  O      -4.398835      0.412209      2.855710
  C      -1.379210     -2.287349      1.839231
  C      -0.794007     -2.666538      0.622597
  C       0.593786     -2.663795      0.473130
  C       1.425737     -2.268420      1.522896
  C       0.825894     -1.879675      2.713408
  F       1.611182     -1.465746      3.741862
  C      -0.551312     -1.891181      2.896726
  C      -6.955430     -5.161378      4.074489
  C      -7.312669     -4.655701      2.663910
  C      -6.838356     -3.264790      2.321083
  S      -7.252674     -2.560575      0.851625
  C      -6.083656     -2.484115      3.226564
  O      -5.464908     -2.939513      4.278059
  C      -7.931444     -6.224968      4.551647
  C      -8.301014     -6.255003      5.902499
  C      -9.203004     -7.209478      6.377634
  C      -9.759360     -8.152732      5.512769
  C      -9.394413     -8.100546      4.171962
  F      -9.929945     -9.000424      3.309606
  C      -8.500652     -7.160117      3.674190
  C      -1.692712     -4.760326      6.370085
  C      -2.366142     -5.550965      7.542673
  C      -3.751418     -5.102116      7.824706
  S      -5.121701     -5.758025      7.228369
  C      -4.051900     -3.862199      8.610529
  O      -3.693617     -2.729858      8.293281
  C      -0.174520     -4.870331      6.451059
  C       0.598430     -3.821382      5.938092
  C       1.992354     -3.883102      5.973265
  C       2.640443     -4.988493      6.526369
  C       1.856740     -6.015122      7.040226
  F       2.463993     -7.096683      7.586864
  C       0.467128     -5.980383      7.015758
  H      -3.078044     -1.675228      2.964643
  H      -4.724155     -1.619163      1.099065
  H      -3.438123     -2.029632     -0.065168
  H      -3.429728      1.863003      1.785744
  H      -1.411069     -2.931445     -0.235242
  H       1.036419     -2.952256     -0.481077
  H       2.510404     -2.241018      1.420038
  H      -0.974148     -1.566018      3.848173
  H      -7.069813     -4.324291      4.772418
  H      -6.972314     -5.366268      1.893852
  H      -8.411076     -4.633423      2.571833
  H      -6.012233     -1.401114      3.048306
  H      -7.891296     -5.510440      6.586683
  H      -9.485701     -7.213993      7.431142
  H     -10.469711     -8.904659      5.856269
  H      -8.267509     -7.168791      2.608730
  H      -1.901632     -3.704974      6.560330
  H      -2.365793     -6.624926      7.312703
  H      -1.744064     -5.374417      8.434957
  H      -4.711510     -4.013367      9.492544
  H       0.103845     -2.947456      5.513578
  H       2.580357     -3.058128      5.570880
  H       3.727356     -5.056443      6.571905
  H      -0.085691     -6.823139      7.432096
  N      -3.277513     -2.834168      5.062189
  N      -2.988790     -1.890127      5.728476
  H      -3.299554     -1.981492      6.747280
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.878960667343
  N      -3.399299     -3.614628      2.336002
  C      -3.574076     -4.496236      1.174722
  C      -2.826668     -5.780090      1.471701
  N      -3.289722     -6.277244      2.790301
  C      -4.483958     -7.154502      2.670642
  C      -5.246842     -7.005644      3.966147
  N      -5.515128     -5.574032      4.150469
  Mo     -3.894770     -4.363141      4.074748
  N      -2.265012     -5.133881      5.046320
  C      -1.371318     -5.973204      4.233630
  C      -2.212055     -6.988667      3.511080
  H      -0.640109     -6.491574      4.866792
  H      -0.787924     -5.352709      3.530475
  H      -2.673978     -7.658426      4.247457
  H      -1.621870     -7.595184      2.805930
  H      -6.172834     -7.591864      3.942568
  H      -4.658301     -7.385559      4.817991
  H      -5.098636     -6.804091      1.831244
  H      -4.166909     -8.189756      2.461249
  H      -3.180482     -4.039389      0.259512
  H      -4.646142     -4.686370      0.995793
  H      -1.753234     -5.557758      1.538612
  H      -2.980991     -6.550684      0.699977
  C      -2.879477     -2.255522      2.056026
  C      -3.636325     -1.548744      0.897946
  C      -3.267567     -0.101185      0.817189
  S      -2.373481      0.576525     -0.371120
  C      -3.762399      0.798609      1.914113
  O      -4.433881      0.401400      2.851695
  C      -1.374403     -2.285710      1.833837
  C      -0.789979     -2.670202      0.618557
  C       0.598183     -2.680639      0.472271
  C       1.431005     -2.293348      1.523985
  C       0.831773     -1.896052      2.712217
  F       1.618673     -1.486138      3.741156
  C      -0.546017     -1.893567      2.892364
  C      -6.950826     -5.161631      4.078542
  C      -7.312842     -4.653881      2.669340
  C      -6.834012     -3.265537      2.324305
  S      -7.241316     -2.562127      0.852390
  C      -6.079404     -2.486244      3.230787
  O      -5.463019     -2.943379      4.283636
  C      -7.926236     -6.225865      4.556465
  C      -8.291671     -6.257910      5.908428
  C      -9.193642     -7.211825      6.384603
  C      -9.754222     -8.152833      5.519827
  C      -9.392581     -8.099364      4.178270
  F      -9.932126     -8.996659      3.315596
  C      -8.498422     -7.159726      3.679482
  C      -1.700242     -4.763565      6.371329
  C      -2.377588     -5.554279      7.540793
  C      -3.765228     -5.106884      7.821857
  S      -5.132082     -5.776976      7.235719
  C      -4.053962     -3.858481      8.598955
  O      -3.669743     -2.735549      8.283040
  C      -0.182191     -4.872545      6.455337
  C       0.590431     -3.823193      5.942920
  C       1.984414     -3.882163      5.980911
  C       2.633376     -4.986648      6.534782
  C       1.850224     -6.014774      7.046568
  F       2.457980     -7.095256      7.594645
  C       0.460586     -5.981892      7.020157
  H      -3.069594     -1.670322      2.960712
  H      -4.720884     -1.625690      1.093576
  H      -3.427448     -2.018676     -0.069507
  H      -3.468858      1.866171      1.797510
  H      -1.407502     -2.930478     -0.240683
  H       1.040447     -2.974350     -0.480515
  H       2.516226     -2.276903      1.424458
  H      -0.969105     -1.557949      3.840250
  H      -7.064127     -4.325940      4.778065
  H      -6.982068     -5.365787      1.896038
  H      -8.411722     -4.625442      2.584561
  H      -6.003869     -1.403394      3.051854
  H      -7.877774     -5.515876      6.593059
  H      -9.472761     -7.217899      7.439053
  H     -10.464617     -8.904430      5.863986
  H      -8.269023     -7.167787      2.613227
  H      -1.911478     -3.708547      6.561163
  H      -2.376454     -6.628521      7.311269
  H      -1.758283     -5.378144      8.434819
  H      -4.727855     -3.995763      9.472608
  H       0.096295     -2.949703      5.517207
  H       2.571277     -3.055611      5.580246
  H       3.720302     -5.052630      6.582733
  H      -0.091653     -6.824879      7.436301
  N      -3.272154     -2.830069      5.053969
  N      -2.981752     -1.881106      5.712081
  H      -3.282889     -1.971914      6.731149
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.879161484667
  N      -3.397820     -3.601690      2.333190
  C      -3.586080     -4.481714      1.172521
  C      -2.834946     -5.765654      1.460794
  N      -3.289007     -6.265283      2.781602
  C      -4.483158     -7.144281      2.667349
  C      -5.237558     -7.001191      3.967866
  N      -5.510816     -5.571429      4.160496
  Mo     -3.894087     -4.357160      4.069989
  N      -2.272089     -5.135703      5.045328
  C      -1.373006     -5.964290      4.228751
  C      -2.207684     -6.977524      3.496683
  H      -0.638322     -6.482383      4.858760
  H      -0.793523     -5.336441      3.529019
  H      -2.667975     -7.657917      4.224128
  H      -1.611660     -7.573599      2.787617
  H      -6.160806     -7.592225      3.946136
  H      -4.644873     -7.382448      4.816295
  H      -5.104212     -6.792415      1.833230
  H      -4.165699     -8.178353      2.453048
  H      -3.201702     -4.025960      0.252620
  H      -4.659694     -4.671475      1.004334
  H      -1.760982     -5.543762      1.520526
  H      -2.995339     -6.534541      0.688750
  C      -2.871473     -2.245363      2.051383
  C      -3.629143     -1.538634      0.894430
  C      -3.266977     -0.089257      0.819320
  S      -2.363514      0.593947     -0.358339
  C      -3.774813      0.805773      1.914549
  O      -4.445885      0.401537      2.849418
  C      -1.366619     -2.284023      1.827501
  C      -0.782074     -2.684025      0.617566
  C       0.606749     -2.711616      0.477501
  C       1.439249     -2.325274      1.529469
  C       0.839769     -1.908191      2.711200
  F       1.627249     -1.493133      3.737668
  C      -0.538680     -1.889301      2.885610
  C      -6.947116     -5.163531      4.091819
  C      -7.313815     -4.656010      2.683501
  C      -6.827673     -3.272073      2.331515
  S      -7.218135     -2.577036      0.850827
  C      -6.074669     -2.490780      3.237484
  O      -5.463679     -2.945423      4.295685
  C      -7.919920     -6.231867      4.567917
  C      -8.291148     -6.263258      5.918346
  C      -9.192065     -7.219336      6.391925
  C      -9.746308     -8.163525      5.526304
  C      -9.378935     -8.110777      4.186438
  F      -9.911810     -9.010549      3.322053
  C      -8.485235     -7.169122      3.690176
  C      -1.711174     -4.766837      6.372931
  C      -2.390179     -5.558387      7.539238
  C      -3.782121     -5.117158      7.824242
  S      -5.142979     -5.816410      7.262879
  C      -4.067199     -3.857572      8.584990
  O      -3.614029     -2.754909      8.296341
  C      -0.193587     -4.873670      6.457552
  C       0.577881     -3.823742      5.945216
  C       1.972016     -3.879658      5.982737
  C       2.623480     -4.983509      6.535007
  C       1.841859     -6.013192      7.046162
  F       2.450683     -7.093561      7.593236
  C       0.452106     -5.982219      7.020871
  H      -3.055825     -1.659464      2.956521
  H      -4.713730     -1.622926      1.089273
  H      -3.414261     -2.004045     -0.073761
  H      -3.486294      1.875255      1.803173
  H      -1.399246     -2.944390     -0.242210
  H       1.049685     -3.019238     -0.470580
  H       2.525105     -2.322600      1.435381
  H      -0.964732     -1.536188      3.825329
  H      -7.063444     -4.329466      4.792385
  H      -6.995030     -5.371645      1.908392
  H      -8.413205     -4.619031      2.606467
  H      -5.990590     -1.409334      3.051690
  H      -7.881849     -5.519449      6.603799
  H      -9.475340     -7.224874      7.445281
  H     -10.455665     -8.917043      5.868382
  H      -8.252886     -7.179169      2.624608
  H      -1.926986     -3.713250      6.563728
  H      -2.389275     -6.633150      7.311573
  H      -1.771522     -5.381817      8.433280
  H      -4.809004     -3.966592      9.406046
  H       0.084772     -2.949665      5.519688
  H       2.556267     -3.050818      5.582932
  H       3.710512     -5.047767      6.582806
  H      -0.097883     -6.825705      7.438569
  N      -3.266129     -2.825500      5.046728
  N      -2.967455     -1.871370      5.694351
  H      -3.250861     -1.951683      6.715938
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.879398409404
  N      -3.399718     -3.592040      2.329769
  C      -3.597283     -4.469332      1.168693
  C      -2.843464     -5.753369      1.447917
  N      -3.290164     -6.256172      2.769554
  C      -4.484344     -7.136063      2.660267
  C      -5.230515     -7.000773      3.966375
  N      -5.505944     -5.572508      4.170521
  Mo     -3.893402     -4.353327      4.066456
  N      -2.278925     -5.141458      5.040991
  C      -1.375646     -5.960956      4.219902
  C      -2.205402     -6.970270      3.478094
  H      -0.638947     -6.480532      4.846520
  H      -0.799287     -5.325437      3.524453
  H      -2.663365     -7.661194      4.196919
  H      -1.604961     -7.555296      2.763629
  H      -6.152166     -7.594403      3.946031
  H      -4.633269     -7.385563      4.809956
  H      -5.111683     -6.781675      1.831715
  H      -4.167135     -8.168742      2.439329
  H      -3.221085     -4.012105      0.245932
  H      -4.671966     -4.659514      1.009557
  H      -1.769146     -5.531867      1.501737
  H      -3.009178     -6.519700      0.674509
  C      -2.867566     -2.237309      2.048698
  C      -3.622002     -1.529092      0.889973
  C      -3.259801     -0.079392      0.819826
  S      -2.341204      0.603897     -0.345646
  C      -3.781069      0.814491      1.909711
  O      -4.453600      0.406614      2.841989
  C      -1.362488     -2.282174      1.828087
  C      -0.775486     -2.703137      0.626730
  C       0.614070     -2.743154      0.494167
  C       1.443862     -2.348729      1.545084
  C       0.841645     -1.908737      2.717420
  F       1.627373     -1.483024      3.741107
  C      -0.537456     -1.876913      2.884280
  C      -6.943138     -5.167698      4.106571
  C      -7.314777     -4.657979      2.700038
  C      -6.826095     -3.276329      2.344030
  S      -7.215264     -2.583469      0.862269
  C      -6.069964     -2.494602      3.247298
  O      -5.460841     -2.948982      4.307682
  C      -7.915185     -6.238211      4.581027
  C      -8.290956     -6.269068      5.930117
  C      -9.192813     -7.225366      6.401145
  C      -9.744059     -8.170453      5.534490
  C      -9.372418     -8.118211      4.195928
  F      -9.902021     -9.018525      3.329978
  C      -8.477547     -7.176288      3.702026
  C      -1.721306     -4.777469      6.372390
  C      -2.401274     -5.576525      7.530214
  C      -3.795509     -5.136404      7.817924
  S      -5.151434     -5.860918      7.282310
  C      -4.060227     -3.858538      8.555280
  O      -3.543924     -2.783360      8.274751
  C      -0.204249     -4.876116      6.459547
  C       0.563428     -3.824510      5.945537
  C       1.957876     -3.873013      5.986503
  C       2.614044     -4.971403      6.544351
  C       1.835869     -6.002740      7.057620
  F       2.447854     -7.077862      7.611033
  C       0.445942     -5.979236      7.028129
  H      -3.049173     -1.651174      2.953801
  H      -4.707369     -1.615641      1.081263
  H      -3.400689     -1.991500     -0.078083
  H      -3.497357      1.885346      1.799481
  H      -1.391075     -2.971509     -0.231919
  H       1.059419     -3.068151     -0.446948
  H       2.530282     -2.356521      1.457754
  H      -0.967050     -1.503618      3.814463
  H      -7.059912     -4.335498      4.809176
  H      -7.001122     -5.374068      1.923017
  H      -8.414408     -4.618208      2.627096
  H      -5.978929     -1.414196      3.057488
  H      -7.883466     -5.525214      6.616506
  H      -9.479343     -7.230475      7.453639
  H     -10.454183     -8.924072      5.874747
  H      -8.243430     -7.187714      2.636866
  H      -1.945926     -3.726366      6.567424
  H      -2.402601     -6.650938      7.301020
  H      -1.783298     -5.402869      8.425492
  H      -4.843219     -3.929786      9.341993
  H       0.068661     -2.953176      5.516016
  H       2.538311     -3.042326      5.585229
  H       3.701216     -5.030199      6.595091
  H      -0.100376     -6.823704      7.448615
  N      -3.256752     -2.820490      5.035616
  N      -2.949332     -1.855013      5.662317
  H      -3.215998     -1.910723      6.685867
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.879694094039
  N      -3.402722     -3.587245      2.328192
  C      -3.606214     -4.461261      1.165756
  C      -2.854183     -5.747634      1.437761
  N      -3.295534     -6.252511      2.759664
  C      -4.490543     -7.131309      2.655963
  C      -5.229669     -7.000943      3.967033
  N      -5.503650     -5.572952      4.179561
  Mo     -3.894553     -4.351319      4.065480
  N      -2.285940     -5.145839      5.035624
  C      -1.380649     -5.959376      4.209406
  C      -2.207451     -6.967211      3.463055
  H      -0.640136     -6.478171      4.831982
  H      -0.810379     -5.316690      3.515389
  H      -2.661838     -7.665498      4.176940
  H      -1.604554     -7.544187      2.744137
  H      -6.151611     -7.594196      3.949212
  H      -4.628165     -7.388722      4.806069
  H      -5.122665     -6.774157      1.832043
  H      -4.175794     -8.163585      2.429743
  H      -3.233795     -4.001789      0.242574
  H      -4.681950     -4.649469      1.011878
  H      -1.779005     -5.529276      1.486061
  H      -3.026902     -6.510679      0.662559
  C      -2.865683     -2.233637      2.049468
  C      -3.609141     -1.523839      0.883526
  C      -3.242341     -0.074813      0.819070
  S      -2.300871      0.604745     -0.330022
  C      -3.780472      0.820301      1.899472
  O      -4.464170      0.412224      2.823578
  C      -1.358644     -2.282914      1.839079
  C      -0.765013     -2.727324      0.649618
  C       0.625569     -2.770480      0.526460
  C       1.449138     -2.356594      1.574938
  C       0.840186     -1.894088      2.735144
  F       1.619881     -1.451421      3.756484
  C      -0.539836     -1.858349      2.892173
  C      -6.941883     -5.170038      4.119720
  C      -7.316891     -4.660873      2.713979
  C      -6.824347     -3.282440      2.350953
  S      -7.212963     -2.596554      0.866248
  C      -6.063581     -2.497701      3.248262
  O      -5.458860     -2.947975      4.313350
  C      -7.912859     -6.241111      4.595165
  C      -8.294070     -6.267876      5.942653
  C      -9.196575     -7.223770      6.413084
  C      -9.743017     -8.172644      5.547622
  C      -9.365959     -8.124605      4.210438
  F      -9.890620     -9.028848      3.345584
  C      -8.470673     -7.182893      3.716940
  C      -1.728896     -4.788786      6.369797
  C      -2.407769     -5.599548      7.517709
  C      -3.801916     -5.159192      7.812139
  S      -5.158376     -5.897456      7.299535
  C      -4.056073     -3.866886      8.526889
  O      -3.471269     -2.821665      8.268645
  C      -0.212115     -4.877707      6.453671
  C       0.547851     -3.817771      5.945556
  C       1.942648     -3.856356      5.986473
  C       2.607082     -4.953124      6.538002
  C       1.835886     -5.992925      7.045236
  F       2.455145     -7.066461      7.593228
  C       0.445667     -5.979824      7.015181
  H      -3.050608     -1.646326      2.952897
  H      -4.696308     -1.608978      1.064371
  H      -3.376858     -1.984977     -0.082527
  H      -3.498562      1.891637      1.789706
  H      -1.376347     -3.012600     -0.206606
  H       1.076398     -3.114071     -0.405377
  H       2.536113     -2.367486      1.495074
  H      -0.974826     -1.468964      3.813076
  H      -7.057673     -4.337673      4.822429
  H      -7.005812     -5.379277      1.937969
  H      -8.416480     -4.618977      2.642007
  H      -5.963884     -1.419662      3.049619
  H      -7.889885     -5.521319      6.627911
  H      -9.487567     -7.225617      7.464382
  H     -10.453621     -8.925790      5.887904
  H      -8.232996     -7.197941      2.652607
  H      -1.962917     -3.741080      6.572600
  H      -2.412733     -6.672509      7.282982
  H      -1.788867     -5.431759      8.413834
  H      -4.889616     -3.898687      9.262632
  H       0.047150     -2.946490      5.522321
  H       2.516884     -3.018761      5.590448
  H       3.694591     -5.004770      6.588462
  H      -0.094009     -6.831270      7.430259
  N      -3.251223     -2.817932      5.029885
  N      -2.934177     -1.843146      5.637879
  H      -3.188257     -1.870371      6.663598
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.880032974505
  N      -3.412903     -3.589831      2.327855
  C      -3.617570     -4.459055      1.162728
  C      -2.869675     -5.749089      1.427834
  N      -3.305356     -6.256779      2.749378
  C      -4.501391     -7.132383      2.652866
  C      -5.232654     -7.005112      3.969516
  N      -5.502531     -5.576262      4.186618
  Mo     -3.897344     -4.352700      4.068401
  N      -2.288771     -5.147990      5.024926
  C      -1.385942     -5.959754      4.191617
  C      -2.212871     -6.969537      3.447732
  H      -0.639045     -6.474665      4.808738
  H      -0.825359     -5.311272      3.494863
  H      -2.659675     -7.671637      4.162548
  H      -1.611218     -7.541959      2.724134
  H      -6.156662     -7.594913      3.957368
  H      -4.625163     -7.395183      4.802653
  H      -5.137636     -6.771923      1.833548
  H      -4.191251     -8.165149      2.421852
  H      -3.245848     -3.994627      0.242115
  H      -4.694108     -4.644947      1.010115
  H      -1.793414     -5.534979      1.470602
  H      -3.050460     -6.507442      0.649610
  C      -2.872302     -2.236410      2.056282
  C      -3.595739     -1.522063      0.879075
  C      -3.213633     -0.076200      0.820858
  S      -2.238133      0.590859     -0.307169
  C      -3.759510      0.824142      1.892264
  O      -4.459372      0.422617      2.807222
  C      -1.361813     -2.284927      1.864951
  C      -0.756131     -2.755126      0.691345
  C       0.635524     -2.788438      0.578657
  C       1.448479     -2.340262      1.622003
  C       0.827675     -1.856628      2.766711
  F       1.596055     -1.388066      3.784956
  C      -0.553535     -1.828540      2.912342
  C      -6.942750     -5.174107      4.129542
  C      -7.319408     -4.668121      2.723644
  C      -6.823709     -3.292318      2.353296
  S      -7.214963     -2.615824      0.865452
  C      -6.058410     -2.502172      3.242606
  O      -5.459956     -2.944805      4.314048
  C      -7.912718     -6.243309      4.609085
  C      -8.298231     -6.262466      5.955275
  C      -9.200885     -7.216924      6.428484
  C      -9.743145     -8.171376      5.566914
  C      -9.362596     -8.130323      4.230302
  F      -9.883715     -9.040436      3.369676
  C      -8.467720     -7.189941      3.734048
  C      -1.728271     -4.797227      6.359853
  C      -2.405212     -5.617847      7.500402
  C      -3.797688     -5.176553      7.797618
  S      -5.156736     -5.925687      7.303865
  C      -4.056744     -3.868177      8.480155
  O      -3.414813     -2.849854      8.243746
  C      -0.211655     -4.877518      6.439490
  C       0.542970     -3.810053      5.938424
  C       1.938100     -3.844189      5.978875
  C       2.607034     -4.941683      6.523568
  C       1.840209     -5.987758      7.024462
  F       2.464708     -7.061814      7.565462
  C       0.449991     -5.980735      6.994005
  H      -3.069043     -1.648209      2.956882
  H      -4.685721     -1.597546      1.042935
  H      -3.351085     -1.984553     -0.083373
  H      -3.467311      1.892808      1.783996
  H      -1.359439     -3.069640     -0.159977
  H       1.095674     -3.151203     -0.341254
  H       2.535987     -2.343808      1.549464
  H      -0.994990     -1.428126      3.825770
  H      -7.055795     -4.339320      4.830247
  H      -7.005608     -5.389195      1.951590
  H      -8.418683     -4.627325      2.648505
  H      -5.950439     -1.427726      3.031662
  H      -7.897213     -5.511077      6.636867
  H      -9.495457     -7.213065      7.478784
  H     -10.453932     -8.923033      5.910064
  H      -8.226987     -7.209660      2.670436
  H      -1.971108     -3.753634      6.569621
  H      -2.410457     -6.689505      7.262095
  H      -1.787608     -5.451589      8.398576
  H      -4.942083     -3.859998      9.153028
  H       0.036944     -2.938334      5.521970
  H       2.509565     -3.002366      5.587694
  H       3.694718     -4.989867      6.573179
  H      -0.085994     -6.838534      7.401339
  N      -3.252610     -2.819139      5.032303
  N      -2.928175     -1.833724      5.621013
  H      -3.173376     -1.835213      6.648640
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.880304667414
  N      -3.417261     -3.589084      2.326587
  C      -3.624757     -4.455404      1.160074
  C      -2.877827     -5.747345      1.420190
  N      -3.309708     -6.257951      2.741709
  C      -4.506367     -7.131916      2.647602
  C      -5.231306     -7.009359      3.968194
  N      -5.498780     -5.580870      4.191554
  Mo     -3.896267     -4.353767      4.069007
  N      -2.289919     -5.151319      5.016863
  C      -1.387511     -5.961429      4.181291
  C      -2.214715     -6.970921      3.436340
  H      -0.639958     -6.475753      4.798066
  H      -0.828224     -5.310924      3.485516
  H      -2.657271     -7.676000      4.150794
  H      -1.614175     -7.540300      2.709509
  H      -6.156554     -7.597069      3.958447
  H      -4.620200     -7.403751      4.796215
  H      -5.145874     -6.768392      1.832268
  H      -4.198350     -8.164289      2.411416
  H      -3.255759     -3.988125      0.240035
  H      -4.701849     -4.640632      1.009037
  H      -1.801072     -5.535110      1.460553
  H      -3.062296     -6.503069      0.640259
  C      -2.872076     -2.236883      2.059786
  C      -3.583851     -1.519011      0.877565
  C      -3.198462     -0.073480      0.827650
  S      -2.204583      0.593439     -0.284472
  C      -3.759175      0.826571      1.891327
  O      -4.468704      0.424736      2.798658
  C      -1.360059     -2.286613      1.880982
  C      -0.746175     -2.778166      0.720145
  C       0.645847     -2.810363      0.616029
  C       1.451936     -2.340310      1.655337
  C       0.823322     -1.836724      2.786808
  F       1.584262     -1.349708      3.801574
  C      -0.558881     -1.807976      2.923536
  C      -6.939470     -5.177053      4.137671
  C      -7.320110     -4.671073      2.732545
  C      -6.822911     -3.296788      2.358761
  S      -7.215439     -2.622525      0.870299
  C      -6.055005     -2.506102      3.245082
  O      -5.459688     -2.947589      4.318607
  C      -7.910004     -6.244242      4.619536
  C      -8.295988     -6.259270      5.965639
  C      -9.199760     -7.211526      6.441417
  C      -9.742806     -8.167572      5.582229
  C      -9.362208     -8.130312      4.245413
  F      -9.884694     -9.041771      3.387097
  C      -8.466308     -7.192277      3.746826
  C      -1.731433     -4.802360      6.353317
  C      -2.407039     -5.627225      7.491442
  C      -3.803644     -5.196341      7.787368
  S      -5.156684     -5.970141      7.308104
  C      -4.069716     -3.873795      8.438829
  O      -3.374527     -2.881602      8.244735
  C      -0.214632     -4.876568      6.430533
  C       0.535485     -3.806127      5.928235
  C       1.930712     -3.836149      5.966711
  C       2.603691     -4.931770      6.510110
  C       1.841401     -5.980767      7.011548
  F       2.471123     -7.053115      7.550369
  C       0.451214     -5.977990      6.983612
  H      -3.075997     -1.647821      2.958369
  H      -4.675336     -1.594068      1.030127
  H      -3.329080     -1.979026     -0.083556
  H      -3.468454      1.895841      1.784987
  H      -1.343658     -3.112254     -0.127746
  H       1.112125     -3.189550     -0.294136
  H       2.539836     -2.343276      1.589058
  H      -1.005584     -1.392132      3.827715
  H      -7.048607     -4.341962      4.838640
  H      -7.008362     -5.392829      1.960465
  H      -8.419414     -4.629824      2.660331
  H      -5.943361     -1.432917      3.030224
  H      -7.893858     -5.506674      6.645228
  H      -9.494352     -7.204675      7.491679
  H     -10.454363     -8.917554      5.927443
  H      -8.225736     -7.214344      2.683199
  H      -1.980927     -3.761377      6.565484
  H      -2.401703     -6.699086      7.255027
  H      -1.795154     -5.454892      8.392682
  H      -5.003190     -3.830218      9.041346
  H       0.024917     -2.937008      5.512016
  H       2.499448     -2.992550      5.575206
  H       3.691619     -4.976365      6.558198
  H      -0.081938     -6.837752      7.390514
  N      -3.250256     -2.818821      5.030692
  N      -2.918771     -1.823086      5.599363
  H      -3.154629     -1.796501      6.626429
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.880611978701
  N      -3.426986     -3.596444      2.329996
  C      -3.637436     -4.459481      1.162818
  C      -2.890400     -5.752495      1.418358
  N      -3.317124     -6.265771      2.740147
  C      -4.514373     -7.137479      2.649379
  C      -5.232461     -7.014278      3.973320
  N      -5.497541     -5.585321      4.195448
  Mo     -3.894558     -4.355575      4.078417
  N      -2.283926     -5.150634      5.005926
  C      -1.386114     -5.962735      4.168446
  C      -2.218343     -6.975699      3.431041
  H      -0.637347     -6.474366      4.786196
  H      -0.827592     -5.314928      3.469896
  H      -2.653865     -7.677926      4.152600
  H      -1.623533     -7.548765      2.702414
  H      -6.159320     -7.599289      3.970456
  H      -4.616157     -7.409683      4.796308
  H      -5.156328     -6.773360      1.836572
  H      -4.209066     -8.170557      2.411669
  H      -3.272855     -3.988858      0.242961
  H      -4.714983     -4.645007      1.013095
  H      -1.813376     -5.541204      1.456527
  H      -3.077380     -6.506232      0.637114
  C      -2.877809     -2.245514      2.069978
  C      -3.571997     -1.524826      0.879635
  C      -3.181121     -0.080470      0.836736
  S      -2.163667      0.582940     -0.256491
  C      -3.751352      0.821129      1.893621
  O      -4.471832      0.422719      2.793734
  C      -1.363916     -2.292075      1.911427
  C      -0.737564     -2.808963      0.767552
  C       0.654308     -2.831750      0.671537
  C       1.450927     -2.327202      1.702392
  C       0.811101     -1.801502      2.816624
  F       1.561012     -1.286724      3.825219
  C      -0.572626     -1.779565      2.945396
  C      -6.938426     -5.177740      4.140624
  C      -7.319438     -4.672058      2.735130
  C      -6.822605     -3.297503      2.361516
  S      -7.213464     -2.624624      0.871612
  C      -6.054533     -2.506788      3.247126
  O      -5.462891     -2.947091      4.322174
  C      -7.910316     -6.242603      4.622787
  C      -8.295543     -6.255703      5.969253
  C      -9.200010     -7.206648      6.447005
  C      -9.744466     -8.162640      5.588744
  C      -9.365126     -8.126811      4.251333
  F      -9.889814     -9.038131      3.394301
  C      -8.468482     -7.190494      3.751301
  C      -1.726520     -4.801711      6.342284
  C      -2.401890     -5.626176      7.482736
  C      -3.803301     -5.205002      7.765174
  S      -5.148207     -6.005540      7.288838
  C      -4.077411     -3.869707      8.385391
  O      -3.346154     -2.895691      8.237066
  C      -0.209358     -4.874780      6.414577
  C       0.537102     -3.801473      5.911686
  C       1.932154     -3.830904      5.943653
  C       2.607478     -4.928442      6.479808
  C       1.849553     -5.980590      6.980834
  F       2.484916     -7.054553      7.510853
  C       0.459478     -5.977893      6.961069
  H      -3.097394     -1.653355      2.963203
  H      -4.665421     -1.596921      1.017492
  H      -3.306322     -1.984668     -0.078880
  H      -3.456830      1.889686      1.790087
  H      -1.326132     -3.172731     -0.074230
  H       1.129019     -3.230167     -0.226009
  H       2.539090     -2.322980      1.641280
  H      -1.021635     -1.348796      3.842060
  H      -7.043890     -4.342647      4.841756
  H      -7.007569     -5.393703      1.963283
  H      -8.418688     -4.632113      2.664597
  H      -5.941874     -1.434465      3.028763
  H      -7.891348     -5.503412      6.647988
  H      -9.493355     -7.198851      7.497561
  H     -10.456209     -8.911863      5.935241
  H      -8.227841     -7.212016      2.687640
  H      -1.979201     -3.761864      6.553523
  H      -2.377904     -6.698458      7.250382
  H      -1.801342     -5.442571      8.389473
  H      -5.045898     -3.799697      8.927120
  H       0.020737     -2.934161      5.499663
  H       2.499502     -2.985492      5.553347
  H       3.695752     -4.971799      6.522855
  H      -0.073061     -6.838413      7.366867
  N      -3.254886     -2.818167      5.041331
  N      -2.922692     -1.806672      5.583351
  H      -3.157554     -1.754548      6.608387
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.880827737164
  N      -3.427694     -3.594805      2.330892
  C      -3.644972     -4.455188      1.163278
  C      -2.896444     -5.748372      1.412812
  N      -3.319458     -6.264009      2.734993
  C      -4.516884     -7.135958      2.644965
  C      -5.230124     -7.016005      3.971355
  N      -5.494932     -5.587821      4.199225
  Mo     -3.891251     -4.355920      4.079928
  N      -2.278876     -5.151797      4.997205
  C      -1.383740     -5.965369      4.159148
  C      -2.219680     -6.975544      3.422326
  H      -0.636992     -6.479616      4.777485
  H      -0.822623     -5.319592      3.461102
  H      -2.655081     -7.677522      4.144224
  H      -1.627544     -7.549703      2.692339
  H      -6.156635     -7.601669      3.970423
  H      -4.610918     -7.414322      4.790624
  H      -5.161612     -6.771083      1.834648
  H      -4.211459     -8.168289      2.404443
  H      -3.285976     -3.983008      0.241820
  H      -4.723087     -4.640676      1.018486
  H      -1.819333     -5.537493      1.448250
  H      -3.085967     -6.500903      0.631145
  C      -2.875635     -2.244412      2.074300
  C      -3.564183     -1.523562      0.880775
  C      -3.179742     -0.077479      0.843053
  S      -2.154288      0.591627     -0.238998
  C      -3.764193      0.820963      1.895095
  O      -4.486950      0.418101      2.791369
  C      -1.361633     -2.291500      1.924472
  C      -0.729541     -2.827405      0.792401
  C       0.662486     -2.852693      0.703350
  C       1.454354     -2.331796      1.729667
  C       0.808984     -1.786958      2.831464
  F       1.553697     -1.255926      3.835391
  C      -0.575779     -1.761626      2.953572
  C      -6.935512     -5.178692      4.148436
  C      -7.321051     -4.670435      2.744331
  C      -6.823512     -3.296857      2.369152
  S      -7.212800     -2.623365      0.879099
  C      -6.054754     -2.506930      3.255181
  O      -5.462987     -2.948547      4.329103
  C      -7.908044     -6.243518      4.630510
  C      -8.290300     -6.258123      5.977844
  C      -9.195630     -7.208065      6.456034
  C      -9.744010     -8.161540      5.597351
  C      -9.367324     -8.124551      4.259289
  F      -9.895805     -9.033248      3.401719
  C      -8.469629     -7.189431      3.758916
  C      -1.722249     -4.800400      6.333854
  C      -2.398481     -5.619109      7.477022
  C      -3.808331     -5.214969      7.744357
  S      -5.134636     -6.055511      7.280385
  C      -4.103637     -3.871308      8.333444
  O      -3.339390     -2.915937      8.251318
  C      -0.205579     -4.875207      6.408618
  C       0.542179     -3.808278      5.894147
  C       1.937144     -3.839321      5.924222
  C       2.611193     -4.932448      6.470944
  C       1.852500     -5.978012      6.984136
  F       2.486932     -7.047286      7.524571
  C       0.462429     -5.973276      6.966138
  H      -3.100696     -1.651504      2.965493
  H      -4.658456     -1.601515      1.012361
  H      -3.290104     -1.979890     -0.077049
  H      -3.475837      1.891448      1.793887
  H      -1.314159     -3.205919     -0.045953
  H       1.141465     -3.266851     -0.184765
  H       2.542807     -2.330015      1.674014
  H      -1.028613     -1.315904      3.841001
  H      -7.038165     -4.345495      4.851704
  H      -7.016595     -5.392229      1.969630
  H      -8.420724     -4.627173      2.681124
  H      -5.940755     -1.434595      3.035800
  H      -7.881572     -5.508977      6.657353
  H      -9.486233     -7.201622      7.507348
  H     -10.456337     -8.910166      5.943979
  H      -8.231275     -7.209510      2.694754
  H      -1.974762     -3.759776      6.541468
  H      -2.356967     -6.693562      7.256838
  H      -1.807560     -5.418120      8.386158
  H      -5.116524     -3.776911      8.782594
  H       0.025872     -2.945439      5.472774
  H       2.505544     -2.999129      5.524697
  H       3.699484     -4.976791      6.513100
  H      -0.071677     -6.827306      7.383210
  N      -3.255217     -2.816541      5.042774
  N      -2.918480     -1.797565      5.567719
  H      -3.145298     -1.727276      6.592308
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.881008521936
  N      -3.429289     -3.596523      2.338997
  C      -3.652425     -4.455101      1.171487
  C      -2.901652     -5.747176      1.417010
  N      -3.323721     -6.263429      2.739409
  C      -4.521097     -7.136466      2.648041
  C      -5.233158     -7.016782      3.974543
  N      -5.498066     -5.589020      4.206033
  Mo     -3.890624     -4.355991      4.088980
  N      -2.271486     -5.148393      4.992269
  C      -1.381306     -5.968296      4.156373
  C      -2.224050     -6.976489      3.425113
  H      -0.637918     -6.485585      4.776829
  H      -0.815814     -5.328639      3.456487
  H      -2.661507     -7.673628      4.150561
  H      -1.636343     -7.556727      2.696184
  H      -6.158904     -7.603877      3.974939
  H      -4.612305     -7.416223      4.791944
  H      -5.166180     -6.772998      1.837260
  H      -4.214335     -8.168393      2.408209
  H      -3.299284     -3.981866      0.248148
  H      -4.730897     -4.641516      1.032090
  H      -1.824874     -5.535193      1.451215
  H      -3.091207     -6.500138      0.635862
  C      -2.875553     -2.245812      2.085389
  C      -3.557251     -1.526394      0.886815
  C      -3.176518     -0.079598      0.848992
  S      -2.144203      0.589687     -0.226044
  C      -3.770864      0.820435      1.894623
  O      -4.492718      0.417031      2.791308
  C      -1.361333     -2.292446      1.946055
  C      -0.723039     -2.849787      0.827758
  C       0.669180     -2.875948      0.745409
  C       1.455781     -2.334347      1.764935
  C       0.804362     -1.768317      2.852447
  F       1.543268     -1.217301      3.850080
  C      -0.581463     -1.741687      2.968686
  C      -6.937645     -5.178741      4.154301
  C      -7.322801     -4.666614      2.750656
  C      -6.826947     -3.292402      2.377087
  S      -7.211323     -2.616777      0.887106
  C      -6.060690     -2.503017      3.266922
  O      -5.468441     -2.947596      4.337947
  C      -7.911580     -6.245384      4.631135
  C      -8.294228     -6.265446      5.978339
  C      -9.200568     -7.216735      6.451855
  C      -9.749334     -8.166212      5.588869
  C      -9.371472     -8.124427      4.251402
  F      -9.899679     -9.029522      3.389735
  C      -8.472617     -7.188013      3.755510
  C      -1.710974     -4.792095      6.326878
  C      -2.387540     -5.600465      7.475404
  C      -3.807025     -5.212617      7.715936
  S      -5.108260     -6.099235      7.264858
  C      -4.121164     -3.862468      8.275836
  O      -3.339624     -2.919122      8.253069
  C      -0.194800     -4.874612      6.396634
  C       0.553830     -3.817344      5.863982
  C       1.948596     -3.852106      5.884789
  C       2.622245     -4.941340      6.440049
  C       1.863322     -5.977970      6.970802
  F       2.497016     -7.042899      7.520122
  C       0.473005     -5.968620      6.962162
  H      -3.108007     -1.651203      2.973346
  H      -4.652377     -1.607528      1.013885
  H      -3.276566     -1.982366     -0.069201
  H      -3.488312      1.892164      1.790402
  H      -1.303837     -3.245754     -0.005506
  H       1.152790     -3.307880     -0.131668
  H       2.544470     -2.333474      1.714507
  H      -1.036912     -1.280223      3.846735
  H      -7.041128     -4.348462      4.860543
  H      -7.022497     -5.387175      1.973257
  H      -8.422857     -4.621682      2.691463
  H      -5.948750     -1.429811      3.049452
  H      -7.883100     -5.521339      6.661836
  H      -9.491363     -7.214686      7.503130
  H     -10.462296     -8.916055      5.931586
  H      -8.232789     -7.204076      2.691655
  H      -1.956147     -3.747937      6.528644
  H      -2.326143     -6.677646      7.273597
  H      -1.808385     -5.375649      8.386234
  H      -5.161926     -3.754750      8.654186
  H       0.036705     -2.958785      5.434760
  H       2.517475     -3.018603      5.472241
  H       3.710660     -4.988891      6.475288
  H      -0.061881     -6.814277      7.394615
  N      -3.262665     -2.812747      5.051165
  N      -2.925248     -1.785069      5.557669
  H      -3.149248     -1.701416      6.581830
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.881127273293
  N      -3.425792     -3.596456      2.343974
  C      -3.652912     -4.452469      1.175295
  C      -2.902310     -5.745174      1.417383
  N      -3.326744     -6.262251      2.738829
  C      -4.524157     -7.135798      2.643661
  C      -5.237542     -7.018611      3.969759
  N      -5.502939     -5.591464      4.206516
  Mo     -3.892819     -4.358281      4.090799
  N      -2.268044     -5.146751      4.987489
  C      -1.381368     -5.971064      4.152669
  C      -2.228173     -6.977596      3.424153
  H      -0.639411     -6.491038      4.772579
  H      -0.813717     -5.334722      3.451255
  H      -2.667708     -7.671862      4.151179
  H      -1.642955     -7.561205      2.695795
  H      -6.162237     -7.607411      3.969521
  H      -4.615738     -7.419541      4.785771
  H      -5.167396     -6.770530      1.832079
  H      -4.216412     -8.167049      2.402787
  H      -3.302923     -3.977674      0.251554
  H      -4.731810     -4.638383      1.039763
  H      -1.825603     -5.533385      1.452155
  H      -3.091904     -6.497418      0.635576
  C      -2.872815     -2.244128      2.092658
  C      -3.550532     -1.525587      0.890762
  C      -3.173203     -0.078147      0.855266
  S      -2.132182      0.592362     -0.210323
  C      -3.774878      0.820080      1.898451
  O      -4.496419      0.413157      2.793857
  C      -1.357417     -2.288580      1.958553
  C      -0.715246     -2.856850      0.848121
  C       0.677440     -2.879807      0.769035
  C       1.460135     -2.323628      1.783733
  C       0.804703     -1.746588      2.863028
  F       1.539764     -1.181810      3.856255
  C      -0.581381     -1.723768      2.976701
  C      -6.941376     -5.180690      4.155931
  C      -7.328081     -4.669487      2.752417
  C      -6.825868     -3.299477      2.372131
  S      -7.197688     -2.631771      0.876132
  C      -6.063678     -2.505408      3.263303
  O      -5.477372     -2.947685      4.337130
  C      -7.914616     -6.247200      4.635867
  C      -8.286122     -6.271943      5.986114
  C      -9.190934     -7.222996      6.462727
  C      -9.748765     -8.167874      5.600459
  C      -9.380781     -8.122238      4.260471
  F      -9.916991     -9.023487      3.399644
  C      -8.483671     -7.185883      3.761133
  C      -1.703831     -4.786676      6.320698
  C      -2.383665     -5.584147      7.472432
  C      -3.810515     -5.208400      7.691384
  S      -5.092416     -6.128879      7.257693
  C      -4.143342     -3.854145      8.227413
  O      -3.355136     -2.916085      8.244672
  C      -0.187998     -4.878293      6.388771
  C       0.564232     -3.829956      5.844194
  C       1.958814     -3.869644      5.861966
  C       2.629380     -4.955710      6.427438
  C       1.866882     -5.983090      6.971206
  F       2.496430     -7.044258      7.531813
  C       0.476360     -5.968843      6.964694
  H      -3.109822     -1.649986      2.979583
  H      -4.646051     -1.609950      1.013402
  H      -3.263369     -1.979958     -0.064017
  H      -3.494894      1.892603      1.796055
  H      -1.293679     -3.263472      0.018327
  H       1.164378     -3.320729     -0.101689
  H       2.548920     -2.320011      1.735764
  H      -1.041329     -1.254417      3.847816
  H      -7.044525     -4.349982      4.861818
  H      -7.038996     -5.394604      1.975084
  H      -8.428396     -4.616287      2.699629
  H      -5.950917     -1.432941      3.042041
  H      -7.865991     -5.533103      6.669770
  H      -9.473307     -7.224516      7.516316
  H     -10.460826     -8.917481      5.945566
  H      -8.251505     -7.199225      2.695574
  H      -1.938115     -3.738545      6.516784
  H      -2.310677     -6.663660      7.288199
  H      -1.813608     -5.339494      8.383953
  H      -5.201729     -3.739440      8.551599
  H       0.049646     -2.973625      5.407365
  H       2.530009     -3.042447      5.439899
  H       3.717635     -5.007471      6.460812
  H      -0.060692     -6.807516      7.407794
  N      -3.275160     -2.815048      5.058557
  N      -2.937729     -1.786687      5.562741
  H      -3.161697     -1.698347      6.588255
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.881251859082
  N      -3.423255     -3.593545      2.350696
  C      -3.650643     -4.446658      1.179392
  C      -2.905058     -5.742353      1.420617
  N      -3.335869     -6.258874      2.740356
  C      -4.534565     -7.130459      2.639407
  C      -5.250047     -7.018071      3.964862
  N      -5.513168     -5.591640      4.211199
  Mo     -3.900339     -4.358986      4.092433
  N      -2.269427     -5.141735      4.983888
  C      -1.388577     -5.974179      4.151265
  C      -2.240912     -6.978755      3.427428
  H      -0.648253     -6.496653      4.770821
  H      -0.819196     -5.342881      3.446257
  H      -2.684464     -7.667999      4.156785
  H      -1.659195     -7.567439      2.700327
  H      -6.175478     -7.605878      3.960783
  H      -4.629404     -7.424678      4.778956
  H      -5.174662     -6.760274      1.827421
  H      -4.227572     -8.161159      2.395527
  H      -3.298444     -3.970320      0.257404
  H      -4.729975     -4.629761      1.043543
  H      -1.827888     -5.533808      1.458304
  H      -3.095229     -6.493306      0.637724
  C      -2.868005     -2.241075      2.104138
  C      -3.536814     -1.519971      0.898104
  C      -3.155732     -0.073314      0.867108
  S      -2.099872      0.593782     -0.185756
  C      -3.766335      0.825929      1.904130
  O      -4.492885      0.418500      2.795305
  C      -1.351481     -2.287722      1.978070
  C      -0.704982     -2.870515      0.877944
  C       0.688350     -2.895278      0.806155
  C       1.466081     -2.326746      1.817856
  C       0.805990     -1.735177      2.886385
  F       1.537035     -1.159803      3.876875
  C      -0.580252     -1.710280      2.992907
  C      -6.950955     -5.184011      4.159680
  C      -7.338376     -4.676286      2.755917
  C      -6.831853     -3.310922      2.366416
  S      -7.188825     -2.657801      0.861848
  C      -6.073268     -2.508034      3.255747
  O      -5.490424     -2.942174      4.333116
  C      -7.920695     -6.253750      4.640599
  C      -8.285419     -6.283942      5.992535
  C      -9.186038     -7.238495      6.469736
  C      -9.746229     -8.181497      5.606962
  C      -9.384603     -8.130427      4.265506
  F      -9.922304     -9.030329      3.404170
  C      -8.491984     -7.190188      3.765115
  C      -1.696733     -4.776856      6.313358
  C      -2.375537     -5.563679      7.469420
  C      -3.809002     -5.200072      7.672395
  S      -5.073583     -6.154706      7.270557
  C      -4.152977     -3.836517      8.174675
  O      -3.355433     -2.906350      8.217958
  C      -0.180843     -4.876011      6.372502
  C       0.571667     -3.835998      5.812594
  C       1.966154     -3.879130      5.822355
  C       2.637310     -4.960669      6.396418
  C       1.874275     -5.979107      6.956160
  F       2.503019     -7.035537      7.526138
  C       0.483464     -5.961852      6.956691
  H      -3.108536     -1.648435      2.991075
  H      -4.633129     -1.602751      1.012871
  H      -3.241667     -1.973373     -0.054664
  H      -3.488440      1.898837      1.800741
  H      -1.280763     -3.286466      0.051076
  H       1.179424     -3.347695     -0.056283
  H       2.555129     -2.324625      1.776092
  H      -1.046779     -1.230064      3.854817
  H      -7.058309     -4.352718      4.864422
  H      -7.057076     -5.406260      1.980399
  H      -8.438851     -4.616807      2.707071
  H      -5.958836     -1.437843      3.024935
  H      -7.862314     -5.547611      6.676811
  H      -9.463650     -7.244159      7.524611
  H     -10.455468     -8.933501      5.952636
  H      -8.264733     -7.200486      2.698479
  H      -1.919231     -3.724925      6.504182
  H      -2.293240     -6.645515      7.305409
  H      -1.812714     -5.296965      8.379555
  H      -5.222136     -3.711709      8.457760
  H       0.057618     -2.982215      5.369868
  H       2.536930     -3.057881      5.388082
  H       3.725515     -5.015740      6.424009
  H      -0.052089     -6.795337      7.411263
  N      -3.292823     -2.815489      5.064948
  N      -2.954687     -1.788072      5.570034
  H      -3.175254     -1.706804      6.598083
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7212.467963903228
  N      -3.417767     -3.590770      2.350527
  C      -3.646142     -4.438436      1.175495
  C      -2.906382     -5.738051      1.413578
  N      -3.340603     -6.255431      2.731616
  C      -4.539988     -7.125641      2.627224
  C      -5.255153     -7.019739      3.953916
  N      -5.518507     -5.594258      4.207958
  Mo     -3.906403     -4.361672      4.086761
  N      -2.270552     -5.139012      4.974999
  C      -1.392303     -5.970922      4.139813
  C      -2.246095     -6.976572      3.418449
  H      -0.648231     -6.492800      4.755060
  H      -0.826829     -5.338756      3.431910
  H      -2.688746     -7.664860      4.149113
  H      -1.665934     -7.565593      2.690423
  H      -6.180218     -7.607958      3.948038
  H      -4.633285     -7.430069      4.765208
  H      -5.178288     -6.748612      1.817034
  H      -4.234522     -8.155635      2.378091
  H      -3.291964     -3.959491      0.255816
  H      -4.726063     -4.617879      1.038826
  H      -1.828326     -5.534452      1.452519
  H      -3.099723     -6.485601      0.628251
  C      -2.862504     -2.237356      2.109435
  C      -3.519744     -1.515409      0.897251
  C      -3.141136     -0.067791      0.876443
  S      -2.062856      0.602179     -0.151681
  C      -3.776799      0.828034      1.900834
  O      -4.516850      0.415538      2.778611
  C      -1.344090     -2.281696      1.993054
  C      -0.690541     -2.874360      0.902508
  C       0.703353     -2.893302      0.837308
  C       1.473711     -2.309059      1.845671
  C       0.806684     -1.707969      2.904372
  F       1.531781     -1.120011      3.891929
  C      -0.579709     -1.688633      3.004445
  C      -6.956149     -5.187509      4.158698
  C      -7.347802     -4.690707      2.753104
  C      -6.825419     -3.337232      2.343314
  S      -7.159032     -2.709581      0.823734
  C      -6.073524     -2.520532      3.228645
  O      -5.507696     -2.940243      4.318614
  C      -7.922924     -6.253976      4.653814
  C      -8.268255     -6.281685      6.010884
  C      -9.164052     -7.233582      6.501969
  C      -9.738886     -8.176244      5.648495
  C      -9.396563     -8.127195      4.301943
  F      -9.948207     -9.027001      3.449418
  C      -8.509177     -7.189328      3.787510
  C      -1.694727     -4.776898      6.304579
  C      -2.377416     -5.559554      7.458885
  C      -3.815710     -5.204550      7.651156
  S      -5.070117     -6.185306      7.284806
  C      -4.166970     -3.832288      8.123181
  O      -3.361436     -2.908668      8.186316
  C      -0.178846     -4.882857      6.363097
  C       0.577118     -3.841938      5.809817
  C       1.971403     -3.888476      5.820994
  C       2.639476     -4.973990      6.391444
  C       1.872621     -5.992347      6.946198
  F       2.497795     -7.052427      7.513589
  C       0.481673     -5.972178      6.944689
  H      -3.110283     -1.646731      2.995867
  H      -4.616790     -1.601634      0.996207
  H      -3.208627     -1.965363     -0.052112
  H      -3.502607      1.902347      1.802755
  H      -1.261278     -3.301287      0.077976
  H       1.200401     -3.353289     -0.017660
  H       2.562948     -2.302325      1.809413
  H      -1.055826     -1.202467      3.857429
  H      -7.062581     -4.350194      4.856692
  H      -7.084145     -5.432670      1.983098
  H      -8.447972     -4.615782      2.712478
  H      -5.954186     -1.454269      2.982161
  H      -7.833340     -5.545660      6.687881
  H      -9.426665     -7.237320      7.560710
  H     -10.445006     -8.925983      6.005243
  H      -8.297648     -7.202577      2.717740
  H      -1.906741     -3.723101      6.494490
  H      -2.290391     -6.642414      7.306150
  H      -1.823067     -5.280788      8.371045
  H      -5.243994     -3.695735      8.367141
  H       0.066668     -2.983706      5.371843
  H       2.543965     -3.065782      5.391355
  H       3.727442     -5.032326      6.420556
  H      -0.055196     -6.807649      7.394114
  N      -3.316182     -2.822685      5.073647
  N      -2.979792     -1.799521      5.587776
  H      -3.201381     -1.722787      6.617775
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.881362673528
  N      -3.411759     -3.587457      2.350256
  C      -3.641711     -4.428624      1.170866
  C      -2.908383     -5.732933      1.404632
  N      -3.346062     -6.251764      2.720770
  C      -4.546289     -7.120292      2.612495
  C      -5.260716     -7.022156      3.940868
  N      -5.523984     -5.597832      4.204085
  Mo     -3.912590     -4.365456      4.079886
  N      -2.271237     -5.136826      4.964004
  C      -1.396215     -5.968165      4.125646
  C      -2.251973     -6.974730      3.406969
  H      -0.647881     -6.489605      4.735759
  H      -0.835197     -5.335001      3.414487
  H      -2.693555     -7.662000      4.139076
  H      -1.673860     -7.564076      2.677631
  H      -6.185448     -7.610703      3.933015
  H      -4.637301     -7.437040      4.748659
  H      -5.182705     -6.735142      1.804711
  H      -4.242714     -8.149379      2.356932
  H      -3.285690     -3.946381      0.253851
  H      -4.722332     -4.603943      1.033667
  H      -1.829326     -5.535018      1.444607
  H      -3.105654     -6.476310      0.616377
  C      -2.856570     -2.232909      2.115577
  C      -3.501045     -1.509420      0.897117
  C      -3.125287     -0.060787      0.888291
  S      -2.022558      0.612734     -0.111301
  C      -3.788467      0.830770      1.898332
  O      -4.543160      0.412276      2.760838
  C      -1.335967     -2.275074      2.009731
  C      -0.674829     -2.878855      0.930035
  C       0.719641     -2.891603      0.872036
  C       1.481974     -2.290082      1.876344
  C       0.807502     -1.678242      2.923933
  F       1.526184     -1.076520      3.907991
  C      -0.578959     -1.664789      3.016918
  C      -6.961360     -5.191639      4.157798
  C      -7.357904     -4.706826      2.750420
  C      -6.817309     -3.367491      2.318135
  S      -7.124427     -2.769081      0.782523
  C      -6.072756     -2.535295      3.198597
  O      -5.526451     -2.938692      4.302217
  C      -7.924892     -6.253994      4.669115
  C      -8.247547     -6.279080      6.031804
  C      -9.137925     -7.227590      6.538711
  C      -9.730098     -8.169279      5.696073
  C      -9.410324     -8.122331      4.343955
  F      -9.978504     -9.021456      3.501691
  C      -8.528832     -7.187525      3.813528
  C      -1.692410     -4.777277      6.293757
  C      -2.380002     -5.554689      7.446221
  C      -3.824076     -5.210191      7.625648
  S      -5.065857     -6.220021      7.300803
  C      -4.184378     -3.828697      8.061816
  O      -3.372029     -2.911279      8.148860
  C      -0.176529     -4.890539      6.352479
  C       0.583293     -3.849353      5.805339
  C       1.977347     -3.899048      5.819550
  C       2.641887     -4.987493      6.388886
  C       1.870738     -6.004975      6.939355
  F       2.491841     -7.067456      7.506943
  C       0.479705     -5.982411      6.933624
  H      -3.112103     -1.644844      3.001674
  H      -4.598614     -1.599422      0.978494
  H      -3.172308     -1.955067     -0.048385
  H      -3.518462      1.906638      1.806437
  H      -1.240084     -3.317835      0.108330
  H       1.223167     -3.360089      0.025527
  H       2.571364     -2.278457      1.846097
  H      -1.066050     -1.171967      3.859525
  H      -7.066373     -4.347634      4.848223
  H      -7.114687     -5.461907      1.986824
  H      -8.457339     -4.613844      2.718895
  H      -5.947552     -1.473766      2.934653
  H      -7.798662     -5.543863      6.700315
  H      -9.382988     -7.229294      7.601685
  H     -10.432741     -8.916134      6.065452
  H      -8.335679     -7.203944      2.740401
  H      -1.892731     -3.721423      6.481998
  H      -2.287230     -6.638628      7.307171
  H      -1.835961     -5.261390      8.360529
  H      -5.268972     -3.680538      8.259497
  H       0.076905     -2.987193      5.370725
  H       2.551938     -3.075290      5.394133
  H       3.729565     -5.048811      6.421088
  H      -0.058638     -6.819438      7.378432
  N      -3.341833     -2.832028      5.083068
  N      -3.007170     -1.814055      5.607721
  H      -3.229663     -1.742767      6.640024
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.881232170916
  N      -3.419966     -3.583576      2.347866
  C      -3.650964     -4.431842      1.173154
  C      -2.915829     -5.733561      1.411712
  N      -3.347047     -6.249475      2.731979
  C      -4.546409     -7.119826      2.631592
  C      -5.256105     -7.014002      3.960407
  N      -5.515846     -5.588756      4.215929
  Mo     -3.904519     -4.354045      4.086309
  N      -2.271499     -5.132658      4.969628
  C      -1.394567     -5.967789      4.135998
  C      -2.251940     -6.971502      3.417505
  H      -0.654439     -6.490506      4.755891
  H      -0.825650     -5.338861      3.428654
  H      -2.695314     -7.656372      4.151042
  H      -1.675755     -7.564590      2.689645
  H      -6.183671     -7.598769      3.955183
  H      -4.634721     -7.428452      4.770021
  H      -5.190375     -6.744952      1.824778
  H      -4.240996     -8.149411      2.380786
  H      -3.294157     -3.954940      0.253270
  H      -4.731314     -4.606728      1.033698
  H      -1.836945     -5.534316      1.447998
  H      -3.113171     -6.481769      0.628090
  C      -2.856555     -2.234319      2.110220
  C      -3.509671     -1.505639      0.899626
  C      -3.128519     -0.058523      0.883264
  S      -2.043754      0.611846     -0.137697
  C      -3.760568      0.835546      1.911555
  O      -4.506880      0.424410      2.784418
  C      -1.339742     -2.287680      1.999873
  C      -0.685175     -2.894991      0.917671
  C       0.708239     -2.926206      0.858991
  C       1.478731     -2.340635      1.866494
  C       0.811095     -1.725523      2.916927
  F       1.535005     -1.134353      3.902708
  C      -0.576209     -1.692139      3.009744
  C      -6.955256     -5.186936      4.171396
  C      -7.355065     -4.689836      2.767656
  C      -6.846358     -3.332201      2.357793
  S      -7.192819     -2.705683      0.840321
  C      -6.086143     -2.515649      3.235262
  O      -5.501758     -2.929907      4.318321
  C      -7.916926     -6.260377      4.660545
  C      -8.276882     -6.286383      6.013851
  C      -9.170124     -7.244015      6.498781
  C      -9.728093     -8.194061      5.642207
  C      -9.372240     -8.146440      4.299094
  F      -9.908845     -9.052310      3.443353
  C      -8.486825     -7.203307      3.791285
  C      -1.696273     -4.764845      6.296663
  C      -2.375548     -5.541998      7.458490
  C      -3.818450     -5.207044      7.646685
  S      -5.057246     -6.217794      7.293710
  C      -4.197812     -3.834913      8.092250
  O      -3.396816     -2.914330      8.220798
  C      -0.180935     -4.871103      6.353149
  C       0.575494     -3.834758      5.790708
  C       1.969754     -3.884303      5.798296
  C       2.636709     -4.969539      6.370190
  C       1.870154     -5.985231      6.929775
  F       2.495928     -7.045696      7.496216
  C       0.479401     -5.960782      6.934627
  H      -3.102838     -1.642266      2.996375
  H      -4.607457     -1.590138      0.998303
  H      -3.199674     -1.953433     -0.051144
  H      -3.482301      1.909318      1.818117
  H      -1.255002     -3.326399      0.094443
  H       1.205499     -3.397761      0.010433
  H       2.568119     -2.343890      1.834981
  H      -1.049424     -1.191620      3.857494
  H      -7.062892     -4.353598      4.872734
  H      -7.086976     -5.427570      1.994674
  H      -8.455788     -4.624355      2.732835
  H      -5.966659     -1.451017      2.980900
  H      -7.855154     -5.544635      6.692841
  H      -9.443570     -7.246709      7.554741
  H     -10.431540     -8.948690      5.993964
  H      -8.264388     -7.216428      2.723653
  H      -1.913370     -3.710826      6.481643
  H      -2.269368     -6.624780      7.315848
  H      -1.829433     -5.248682      8.370700
  H      -5.288775     -3.697263      8.262426
  H       0.063390     -2.979581      5.347939
  H       2.544179     -3.065675      5.364194
  H       3.724717     -5.029939      6.395551
  H      -0.059219     -6.792141      7.389289
  N      -3.310280     -2.810191      5.068897
  N      -2.966255     -1.786020      5.574956
  H      -3.173187     -1.721397      6.608334
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.881702051463
  N      -3.411744     -3.580669      2.340305
  C      -3.639712     -4.421161      1.159210
  C      -2.914910     -5.729820      1.395418
  N      -3.350224     -6.246771      2.713869
  C      -4.550425     -7.115541      2.610407
  C      -5.260091     -7.017259      3.940760
  N      -5.519660     -5.592671      4.201690
  Mo     -3.911029     -4.361365      4.070245
  N      -2.272876     -5.132666      4.954083
  C      -1.397405     -5.962943      4.114840
  C      -2.254813     -6.969471      3.399055
  H      -0.649629     -6.482993      4.727315
  H      -0.837233     -5.329662      3.403806
  H      -2.695975     -7.654096      4.133937
  H      -1.679972     -7.561637      2.669486
  H      -6.187585     -7.601778      3.932519
  H      -4.638502     -7.435214      4.748755
  H      -5.192727     -6.731207      1.806846
  H      -4.247688     -8.144349      2.352460
  H      -3.274641     -3.940941      0.244462
  H      -4.720355     -4.589327      1.012848
  H      -1.834407     -5.539705      1.433009
  H      -3.117930     -6.472803      0.608391
  C      -2.849828     -2.229581      2.113518
  C      -3.486073     -1.499815      0.894385
  C      -3.114301     -0.049778      0.895519
  S      -2.000819      0.631346     -0.086814
  C      -3.789387      0.835073      1.903514
  O      -4.557922      0.412590      2.751427
  C      -1.330772     -2.276717      2.018546
  C      -0.664953     -2.884803      0.943657
  C       0.729075     -2.909230      0.896249
  C       1.488248     -2.316194      1.907532
  C       0.810087     -1.699760      2.950264
  F       1.525211     -1.104422      3.939798
  C      -0.577593     -1.672499      3.031706
  C      -6.958847     -5.189626      4.164139
  C      -7.366854     -4.710446      2.757186
  C      -6.837718     -3.369783      2.318045
  S      -7.157117     -2.778064      0.782220
  C      -6.084431     -2.535134      3.188263
  O      -5.523931     -2.927953      4.288324
  C      -7.917074     -6.254296      4.679973
  C      -8.245749     -6.270175      6.041385
  C      -9.132539     -7.219881      6.552629
  C      -9.715545     -8.171855      5.714993
  C      -9.390898     -8.133669      4.363738
  F      -9.952094     -9.041310      3.525950
  C      -8.512323     -7.198296      3.829629
  C      -1.695572     -4.771683      6.282805
  C      -2.380166     -5.546626      7.440929
  C      -3.827264     -5.218509      7.619675
  S      -5.058145     -6.256198      7.323275
  C      -4.214900     -3.838218      8.031975
  O      -3.416064     -2.911383      8.145556
  C      -0.180017     -4.882687      6.342727
  C       0.580433     -3.843290      5.791790
  C       1.974504     -3.894715      5.805710
  C       2.637861     -4.983607      6.375071
  C       1.866801     -6.000776      6.925687
  F       2.488698     -7.064493      7.491142
  C       0.475848     -5.975834      6.922250
  H      -3.108457     -1.642701      2.999830
  H      -4.584302     -1.592342      0.967837
  H      -3.150554     -1.941088     -0.050854
  H      -3.518678      1.911732      1.821849
  H      -1.226470     -3.319698      0.116787
  H       1.235290     -3.381236      0.053255
  H       2.577907     -2.314407      1.885806
  H      -1.063292     -1.173678      3.872120
  H      -7.060610     -4.345744      4.853880
  H      -7.119062     -5.463976      1.993098
  H      -8.466797     -4.626136      2.731787
  H      -5.959890     -1.475889      2.913020
  H      -7.804497     -5.526203      6.705245
  H      -9.381535     -7.214811      7.614633
  H     -10.414844     -8.920133      6.087869
  H      -8.315703     -7.220589      2.757216
  H      -1.902595     -3.716366      6.468571
  H      -2.271903     -6.630214      7.308261
  H      -1.844816     -5.243583      8.356857
  H      -5.305172     -3.701691      8.203278
  H       0.073089     -2.983266      5.353841
  H       2.550651     -3.073038      5.379180
  H       3.725571     -5.045873      6.406505
  H      -0.063756     -6.810981      7.368830
  N      -3.342204     -2.825119      5.076059
  N      -3.002988     -1.812809      5.606215
  H      -3.218545     -1.763849      6.642411
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.882020479945
  N      -3.408281     -3.572355      2.329274
  C      -3.637999     -4.405978      1.144178
  C      -2.920834     -5.719085      1.375130
  N      -3.352469     -6.237751      2.693955
  C      -4.552335     -7.107395      2.594690
  C      -5.255834     -7.015735      3.929438
  N      -5.515973     -5.592313      4.196091
  Mo     -3.913415     -4.361714      4.056235
  N      -2.275399     -5.133453      4.939135
  C      -1.397528     -5.952194      4.091469
  C      -2.252418     -6.959731      3.373260
  H      -0.642874     -6.470442      4.696849
  H      -0.845847     -5.310451      3.381121
  H      -2.688230     -7.649601      4.106215
  H      -1.677697     -7.545708      2.638747
  H      -6.183106     -7.600561      3.921221
  H      -4.632017     -7.436752      4.734296
  H      -5.199470     -6.717778      1.797662
  H      -4.251012     -8.134858      2.329414
  H      -3.269136     -3.924033      0.231868
  H      -4.719206     -4.567919      0.994672
  H      -1.838787     -5.536870      1.408728
  H      -3.132193     -6.457651      0.586167
  C      -2.845286     -2.221028      2.109606
  C      -3.469763     -1.490861      0.884432
  C      -3.100708     -0.040039      0.893943
  S      -1.962139      0.641875     -0.058596
  C      -3.801612      0.842671      1.885722
  O      -4.586145      0.417100      2.717297
  C      -1.326007     -2.267253      2.026208
  C      -0.652610     -2.883047      0.960465
  C       0.741581     -2.909176      0.924014
  C       1.492959     -2.310240      1.937448
  C       0.807391     -1.685835      2.970534
  F       1.516280     -1.086212      3.961721
  C      -0.580865     -1.656431      3.041076
  C      -6.956086     -5.190138      4.167429
  C      -7.374127     -4.726357      2.758334
  C      -6.832599     -3.398751      2.294537
  S      -7.134709     -2.835526      0.745219
  C      -6.081296     -2.550207      3.154944
  O      -5.536760     -2.923627      4.267658
  C      -7.910202     -6.248812      4.703357
  C      -8.224530     -6.249907      6.068267
  C      -9.106796     -7.192945      6.599032
  C      -9.700120     -8.152804      5.777695
  C      -9.390375     -8.128635      4.422673
  F      -9.961981     -9.043592      3.600065
  C      -8.516236     -7.200078      3.869286
  C      -1.701919     -4.784601      6.272807
  C      -2.390661     -5.567973      7.421249
  C      -3.841388     -5.249755      7.595420
  S      -5.058232     -6.320487      7.360098
  C      -4.233688     -3.861886      7.976106
  O      -3.432906     -2.936651      8.099204
  C      -0.186397     -4.893720      6.340035
  C       0.575386     -3.844372      5.810744
  C       1.969397     -3.891610      5.836331
  C       2.631376     -4.985839      6.396893
  C       1.858796     -6.012582      6.927082
  F       2.479392     -7.081167      7.485009
  C       0.468101     -5.992691      6.910022
  H      -3.111302     -1.636294      2.995539
  H      -4.568073     -1.586381      0.943011
  H      -3.119193     -1.930599     -0.056103
  H      -3.531763      1.920029      1.810975
  H      -1.208246     -3.322429      0.132074
  H       1.253832     -3.387270      0.088129
  H       2.582779     -2.309865      1.925434
  H      -1.074644     -1.151604      3.872996
  H      -7.052510     -4.338706      4.848522
  H      -7.139749     -5.491451      2.001944
  H      -8.473466     -4.631353      2.741353
  H      -5.949717     -1.497074      2.859442
  H      -7.774723     -5.499692      6.719061
  H      -9.343966     -7.176690      7.663628
  H     -10.396108     -8.896154      6.166245
  H      -8.332992     -7.234378      2.794821
  H      -1.909872     -3.731213      6.465173
  H      -2.277484     -6.650823      7.288604
  H      -1.865490     -5.264135      8.343265
  H      -5.326628     -3.719416      8.122763
  H       0.069991     -2.978885      5.382044
  H       2.545763     -3.061263      5.426699
  H       3.718912     -5.044963      6.438395
  H      -0.071694     -6.835848      7.340946
  N      -3.359915     -2.830543      5.077453
  N      -3.019709     -1.825270      5.618725
  H      -3.232313     -1.784244      6.657149
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.882422140031
  N      -3.402429     -3.567187      2.310423
  C      -3.631460     -4.394713      1.122015
  C      -2.923461     -5.712657      1.350343
  N      -3.350210     -6.231663      2.671011
  C      -4.549085     -7.103262      2.579126
  C      -5.247423     -7.011302      3.917012
  N      -5.505853     -5.587810      4.181194
  Mo     -3.909434     -4.363453      4.037255
  N      -2.274748     -5.138303      4.921107
  C      -1.392492     -5.944210      4.064908
  C      -2.244916     -6.952223      3.344222
  H      -0.632530     -6.461054      4.664806
  H      -0.848623     -5.293367      3.357016
  H      -2.675996     -7.646498      4.075815
  H      -1.670956     -7.533554      2.605531
  H      -6.175593     -7.594730      3.909349
  H      -4.624065     -7.432788      4.722739
  H      -5.202895     -6.712943      1.787910
  H      -4.248640     -8.130102      2.310687
  H      -3.254469     -3.913129      0.212540
  H      -4.712750     -4.548111      0.964609
  H      -1.839563     -5.540428      1.378414
  H      -3.144614     -6.448041      0.561112
  C      -2.841814     -2.213785      2.100125
  C      -3.456880     -1.485228      0.868905
  C      -3.096908     -0.032330      0.884180
  S      -1.945819      0.656697     -0.047673
  C      -3.826492      0.847054      1.858317
  O      -4.624611      0.416996      2.674341
  C      -1.322434     -2.254775      2.032480
  C      -0.638656     -2.867480      0.971374
  C       0.755517     -2.895522      0.947953
  C       1.497506     -2.301457      1.970969
  C       0.802403     -1.679877      2.999359
  F       1.502511     -1.085219      3.999581
  C      -0.586998     -1.648937      3.057373
  C      -6.946850     -5.183744      4.167801
  C      -7.380379     -4.736766      2.756808
  C      -6.831810     -3.420843      2.267289
  S      -7.131970     -2.879965      0.709559
  C      -6.075751     -2.562297      3.113823
  O      -5.541892     -2.916813      4.235763
  C      -7.896613     -6.233205      4.728602
  C      -8.196279     -6.212690      6.096720
  C      -9.074813     -7.145157      6.651612
  C      -9.679419     -8.115874      5.851404
  C      -9.384767     -8.112959      4.492859
  F      -9.968041     -9.038202      3.690237
  C      -8.514146     -7.195395      3.915858
  C      -1.709438     -4.803711      6.261254
  C      -2.403254     -5.599115      7.398295
  C      -3.857581     -5.293988      7.566887
  S      -5.057125     -6.400641      7.402393
  C      -4.266428     -3.905891      7.926624
  O      -3.477853     -2.969765      8.056612
  C      -0.194412     -4.907866      6.340474
  C       0.566352     -3.844594      5.839387
  C       1.960099     -3.884121      5.878577
  C       2.622291     -4.984686      6.425852
  C       1.850777     -6.025634      6.929290
  F       2.472049     -7.099786      7.474895
  C       0.460945     -6.013700      6.896350
  H      -3.119472     -1.632238      2.985020
  H      -4.554877     -1.587706      0.915565
  H      -3.092884     -1.923561     -0.067141
  H      -3.563197      1.926350      1.787840
  H      -1.186404     -3.303230      0.135773
  H       1.275094     -3.371440      0.115351
  H       2.587390     -2.302640      1.970167
  H      -1.083569     -1.146330      3.888455
  H      -7.031412     -4.324423      4.839907
  H      -7.156297     -5.512606      2.008508
  H      -8.479254     -4.636416      2.750387
  H      -5.938361     -1.515293      2.798352
  H      -7.736426     -5.454395      6.730769
  H      -9.299561     -7.112558      7.718503
  H     -10.372469     -8.851551      6.259325
  H      -8.344799     -7.245837      2.839698
  H      -1.923788     -3.753233      6.462172
  H      -2.280833     -6.680302      7.261450
  H      -1.889874     -5.298100      8.328117
  H      -5.360995     -3.773995      8.069528
  H       0.059950     -2.973916      5.423184
  H       2.535314     -3.042453      5.490505
  H       3.709640     -5.037848      6.478841
  H      -0.078266     -6.866721      7.307885
  N      -3.373939     -2.837213      5.075240
  N      -3.034245     -1.845387      5.637453
  H      -3.251100     -1.824189      6.678965
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.882893521975
  N      -3.397599     -3.562017      2.291173
  C      -3.627393     -4.385852      1.101835
  C      -2.926974     -5.707098      1.328608
  N      -3.348504     -6.225397      2.651542
  C      -4.546583     -7.098390      2.568926
  C      -5.239224     -7.002772      3.909946
  N      -5.495390     -5.578950      4.170147
  Mo     -3.904644     -4.360723      4.021417
  N      -2.275622     -5.141979      4.905303
  C      -1.388507     -5.936594      4.042727
  C      -2.238202     -6.944469      3.318579
  H      -0.625362     -6.452745      4.639257
  H      -0.849864     -5.277850      3.338468
  H      -2.664325     -7.643756      4.048420
  H      -1.664617     -7.520979      2.575915
  H      -6.168571     -7.584414      3.904928
  H      -4.615878     -7.423778      4.716654
  H      -5.207343     -6.709784      1.782585
  H      -4.247154     -8.125214      2.299891
  H      -3.244668     -3.906473      0.193322
  H      -4.708938     -4.531931      0.938984
  H      -1.841648     -5.542829      1.351091
  H      -3.156745     -6.440867      0.540289
  C      -2.838811     -2.206543      2.087171
  C      -3.445911     -1.480523      0.850136
  C      -3.092099     -0.026510      0.867700
  S      -1.928364      0.665195     -0.045994
  C      -3.838609      0.851162      1.830896
  O      -4.647154      0.419258      2.635500
  C      -1.319543     -2.243653      2.034894
  C      -0.625655     -2.856148      0.980143
  C       0.768484     -2.885256      0.969242
  C       1.501129     -2.292093      1.999725
  C       0.796155     -1.671223      3.021664
  F       1.486630     -1.077089      4.028967
  C      -0.594286     -1.639888      3.067718
  C      -6.937732     -5.175045      4.170764
  C      -7.386175     -4.742871      2.758939
  C      -6.834060     -3.436688      2.246427
  S      -7.136570     -2.916084      0.681752
  C      -6.070742     -2.569763      3.077194
  O      -5.542621     -2.906113      4.206464
  C      -7.881691     -6.217725      4.752522
  C      -8.170218     -6.177783      6.122657
  C      -9.044542     -7.101591      6.698141
  C      -9.656383     -8.082959      5.916647
  C      -9.373341     -8.099333      4.555754
  F      -9.964422     -9.034821      3.770981
  C      -8.506860     -7.190742      3.958611
  C      -1.720184     -4.823482      6.252337
  C      -2.417371     -5.637352      7.373319
  C      -3.874788     -5.347249      7.540631
  S      -5.055027     -6.485210      7.441100
  C      -4.297213     -3.960198      7.885986
  O      -3.516674     -3.022407      8.054742
  C      -0.205713     -4.920446      6.341955
  C       0.551787     -3.842711      5.868395
  C       1.945351     -3.872996      5.920051
  C       2.609656     -4.978937      6.453101
  C       1.841537     -6.035009      6.929938
  F       2.465504     -7.113624      7.462264
  C       0.452770     -6.032396      6.882220
  H      -3.127185     -1.626149      2.969781
  H      -4.543533     -1.588365      0.888519
  H      -3.072208     -1.919039     -0.081913
  H      -3.577222      1.931190      1.764784
  H      -1.165656     -3.291783      0.139428
  H       1.295406     -3.361014      0.141196
  H       2.590960     -2.293684      2.009401
  H      -1.092434     -1.136693      3.897652
  H      -7.012495     -4.309733      4.835554
  H      -7.171150     -5.528685      2.018472
  H      -8.484642     -4.639849      2.763244
  H      -5.925362     -1.530113      2.740858
  H      -7.703749     -5.411620      6.742086
  H      -9.259777     -7.054098      7.766409
  H     -10.346225     -8.812341      6.340995
  H      -8.348514     -7.255294      2.881443
  H      -1.944579     -3.777506      6.465387
  H      -2.284343     -6.715788      7.225992
  H      -1.913804     -5.344873      8.311530
  H      -5.395596     -3.831925      7.999360
  H       0.042237     -2.967918      5.464996
  H       2.518007     -3.020118      5.553078
  H       3.696820     -5.024831      6.516269
  H      -0.084981     -6.895602      7.273947
  N      -3.383602     -2.837865      5.071204
  N      -3.042625     -1.856713      5.648772
  H      -3.262060     -1.847918      6.692366
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.883469774809
  N      -3.392366     -3.557527      2.274798
  C      -3.623930     -4.381319      1.086009
  C      -2.930970     -5.707582      1.313243
  N      -3.349841     -6.224389      2.639061
  C      -4.548864     -7.095973      2.564802
  C      -5.238889     -6.990082      3.906671
  N      -5.489469     -5.564708      4.158661
  Mo     -3.898323     -4.356835      4.007725
  N      -2.274331     -5.141682      4.888090
  C      -1.386464     -5.936528      4.024955
  C      -2.237702     -6.944324      3.303047
  H      -0.623651     -6.451996      4.622563
  H      -0.849129     -5.277243      3.320750
  H      -2.661924     -7.643166      4.034872
  H      -1.667086     -7.523007      2.559755
  H      -6.170872     -7.567862      3.905874
  H      -4.617262     -7.409884      4.716211
  H      -5.213914     -6.711538      1.779799
  H      -4.251794     -8.124320      2.300294
  H      -3.235727     -3.905704      0.177538
  H      -4.705881     -4.520021      0.918893
  H      -1.844669     -5.549532      1.331292
  H      -3.167339     -6.441751      0.527151
  C      -2.832936     -2.200767      2.078080
  C      -3.431393     -1.473190      0.837187
  C      -3.080099     -0.019105      0.858739
  S      -1.907073      0.674665     -0.041144
  C      -3.835055      0.857147      1.817351
  O      -4.654107      0.424994      2.611010
  C      -1.313030     -2.238316      2.043745
  C      -0.607852     -2.851275      0.996781
  C       0.786410     -2.879741      0.999641
  C       1.508762     -2.285008      2.037307
  C       0.792294     -1.665784      3.051978
  F       1.470216     -1.068533      4.066287
  C      -0.599012     -1.636550      3.084710
  C      -6.933259     -5.164425      4.175167
  C      -7.399666     -4.742675      2.765882
  C      -6.851320     -3.442910      2.233878
  S      -7.167475     -2.939612      0.665484
  C      -6.075902     -2.568937      3.045140
  O      -5.538844     -2.888120      4.175163
  C      -7.866265     -6.206695      4.773036
  C      -8.142909     -6.156010      6.145305
  C      -9.009229     -7.077462      6.736457
  C      -9.624581     -8.067282      5.968736
  C      -9.353471     -8.094929      4.605531
  F      -9.949051     -9.038871      3.834544
  C      -8.495361     -7.188811      3.993010
  C      -1.726952     -4.829341      6.239096
  C      -2.427751     -5.652436      7.348816
  C      -3.889720     -5.383118      7.508509
  S      -5.041848     -6.554891      7.478168
  C      -4.346222     -4.001168      7.827996
  O      -3.591761     -3.050862      8.044050
  C      -0.213478     -4.924540      6.335339
  C       0.544333     -3.841456      5.874217
  C       1.937990     -3.869763      5.932345
  C       2.600686     -4.979218      6.459264
  C       1.832847     -6.041415      6.923485
  F       2.456334     -7.122465      7.449713
  C       0.444738     -6.040331      6.868548
  H      -3.132093     -1.621027      2.957794
  H      -4.529034     -1.584468      0.871011
  H      -3.052122     -1.910355     -0.093113
  H      -3.574139      1.937511      1.754891
  H      -1.139167     -3.288796      0.151400
  H       1.321892     -3.355559      0.177162
  H       2.598445     -2.285163      2.056873
  H      -1.096982     -1.133354      3.915614
  H      -7.000416     -4.296784      4.836580
  H      -7.198034     -5.537124      2.030421
  H      -8.497654     -4.638388      2.787158
  H      -5.923969     -1.537822      2.685773
  H      -7.673686     -5.383329      6.754289
  H      -9.215083     -7.021414      7.806128
  H     -10.308453     -8.795040      6.405415
  H      -8.346997     -7.260004      2.914752
  H      -1.958147     -3.785204      6.457867
  H      -2.276773     -6.728473      7.200283
  H      -1.936722     -5.359168      8.293651
  H      -5.450129     -3.889777      7.895535
  H       0.032990     -2.965182      5.475432
  H       2.511787     -3.014280      5.574462
  H       3.687722     -5.023428      6.526928
  H      -0.095082     -6.906592      7.251004
  N      -3.392277     -2.835475      5.065899
  N      -3.051614     -1.865877      5.661759
  H      -3.278673     -1.879282      6.705895
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.884082359371
  N      -3.387808     -3.555211      2.265220
  C      -3.621473     -4.378655      1.076903
  C      -2.934033     -5.708030      1.304047
  N      -3.352116     -6.222719      2.631215
  C      -4.552826     -7.092493      2.561831
  C      -5.242662     -6.980200      3.904107
  N      -5.488920     -5.553897      4.153801
  Mo     -3.895915     -4.351147      4.000233
  N      -2.274778     -5.139691      4.874721
  C      -1.386244     -5.934829      4.012486
  C      -2.238380     -6.943241      3.292363
  H      -0.623305     -6.449780      4.610399
  H      -0.850098     -5.274992      3.308022
  H      -2.660107     -7.643132      4.024849
  H      -1.669068     -7.521699      2.547860
  H      -6.176189     -7.555591      3.906668
  H      -4.620740     -7.400105      4.713974
  H      -5.218422     -6.710745      1.775707
  H      -4.258161     -8.122447      2.301701
  H      -3.231071     -3.904903      0.168236
  H      -4.703963     -4.513181      0.909658
  H      -1.847384     -5.552974      1.320025
  H      -3.174143     -6.442637      0.519540
  C      -2.826818     -2.198095      2.073392
  C      -3.412766     -1.470609      0.826151
  C      -3.060100     -0.017064      0.851001
  S      -1.873891      0.673887     -0.033502
  C      -3.824594      0.861180      1.800491
  O      -4.652238      0.430280      2.585845
  C      -1.306241     -2.235911      2.056032
  C      -0.590356     -2.856189      1.020825
  C       0.803965     -2.881903      1.037296
  C       1.515655     -2.277363      2.077141
  C       0.788120     -1.652760      3.080328
  F       1.453824     -1.045515      4.097131
  C      -0.603412     -1.626239      3.099709
  C      -6.933206     -5.155783      4.183065
  C      -7.412759     -4.739790      2.776907
  C      -6.865947     -3.446750      2.229013
  S      -7.193931     -2.958514      0.658077
  C      -6.080619     -2.566683      3.024297
  O      -5.540207     -2.874154      4.156111
  C      -7.858605     -6.197527      4.792840
  C      -8.124654     -6.141075      6.166925
  C      -8.985240     -7.060932      6.768855
  C      -9.604972     -8.054982      6.010520
  C      -9.344327     -8.088758      4.645350
  F      -9.944730     -9.037371      3.884021
  C      -8.492593     -7.184127      4.022066
  C      -1.732815     -4.835353      6.230025
  C      -2.433914     -5.675363      7.323121
  C      -3.900578     -5.427054      7.476407
  S      -5.022671     -6.626126      7.504410
  C      -4.384511     -4.047030      7.761959
  O      -3.649970     -3.095646      8.035700
  C      -0.219062     -4.923875      6.327176
  C       0.535649     -3.836075      5.870923
  C       1.929664     -3.859766      5.930992
  C       2.595434     -4.968844      6.454654
  C       1.830983     -6.036033      6.913285
  F       2.457407     -7.116763      7.436074
  C       0.442632     -6.039835      6.855963
  H      -3.136427     -1.617947      2.949279
  H      -4.510516     -1.582600      0.851603
  H      -3.025209     -1.907470     -0.100905
  H      -3.563597      1.941482      1.737919
  H      -1.113562     -3.302268      0.174851
  H       1.348271     -3.363239      0.223895
  H       2.605105     -2.274982      2.106298
  H      -1.107063     -1.117997      3.924820
  H      -6.995003     -4.285985      4.842035
  H      -7.226584     -5.541879      2.045477
  H      -8.509973     -4.630518      2.812980
  H      -5.922332     -1.542632      2.648056
  H      -7.652733     -5.364999      6.769236
  H      -9.182953     -7.000118      7.839799
  H     -10.284726     -8.781533      6.455581
  H      -8.352480     -7.259113      2.942984
  H      -1.970250     -3.794061      6.457897
  H      -2.268455     -6.748578      7.169612
  H      -1.953847     -5.385667      8.275153
  H      -5.491160     -3.942682      7.763718
  H       0.020918     -2.960430      5.474216
  H       2.501920     -3.002105      5.576775
  H       3.682613     -5.009242      6.523006
  H      -0.095093     -6.909838      7.233138
  N      -3.401017     -2.831672      5.062279
  N      -3.060428     -1.867749      5.667096
  H      -3.291047     -1.893401      6.710529
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.884804648633
  N      -3.378209     -3.557486      2.261646
  C      -3.616608     -4.382097      1.074454
  C      -2.933434     -5.715896      1.301503
  N      -3.353865     -6.227168      2.629488
  C      -4.558835     -7.091710      2.559971
  C      -5.255069     -6.970529      3.899301
  N      -5.495160     -5.543315      4.147172
  Mo     -3.891514     -4.344324      3.995587
  N      -2.274574     -5.137336      4.863248
  C      -1.387280     -5.940490      4.008723
  C      -2.242363     -6.950079      3.292348
  H      -0.626852     -6.455195      4.610091
  H      -0.848647     -5.285607      3.301461
  H      -2.665404     -7.648210      4.025979
  H      -1.673133     -7.531326      2.549825
  H      -6.190406     -7.543049      3.904018
  H      -4.633686     -7.391282      4.710058
  H      -5.217816     -6.713847      1.766120
  H      -4.268387     -8.125227      2.309921
  H      -3.226673     -3.909164      0.165057
  H      -4.700097     -4.514525      0.912345
  H      -1.846930     -5.561084      1.317303
  H      -3.174813     -6.451717      0.518732
  C      -2.816680     -2.200184      2.072682
  C      -3.392285     -1.471022      0.821651
  C      -3.035068     -0.018429      0.850378
  S      -1.840222      0.668192     -0.025882
  C      -3.799234      0.861697      1.798512
  O      -4.630365      0.431655      2.580654
  C      -1.294374     -2.238181      2.067820
  C      -0.569816     -2.864073      1.042464
  C       0.824835     -2.880746      1.068064
  C       1.527656     -2.262375      2.106169
  C       0.790990     -1.634816      3.100618
  F       1.445729     -1.014391      4.116950
  C      -0.600029     -1.617118      3.111156
  C      -6.937559     -5.146284      4.192097
  C      -7.430355     -4.729771      2.792184
  C      -6.887869     -3.441981      2.232240
  S      -7.239249     -2.965471      0.662685
  C      -6.087729     -2.558406      3.009464
  O      -5.537612     -2.859942      4.139760
  C      -7.854882     -6.189417      4.811489
  C      -8.106143     -6.135344      6.188184
  C      -8.960601     -7.056211      6.797391
  C      -9.587616     -8.049363      6.044428
  C      -9.340630     -8.081716      4.676534
  F      -9.948604     -9.030409      3.921406
  C      -8.496249     -7.175709      4.045812
  C      -1.739342     -4.838102      6.224784
  C      -2.440356     -5.698956      7.296127
  C      -3.913058     -5.470455      7.437545
  S      -5.005979     -6.687255      7.511708
  C      -4.430011     -4.092223      7.678564
  O      -3.721031     -3.143741      8.017533
  C      -0.224186     -4.915338      6.319456
  C       0.525197     -3.824411      5.859882
  C       1.919694     -3.841886      5.918625
  C       2.591934     -4.947023      6.443027
  C       1.832969     -6.017141      6.903364
  F       2.464285     -7.095173      7.426189
  C       0.443520     -6.027483      6.848629
  H      -3.134281     -1.619993      2.945517
  H      -4.490256     -1.580973      0.842573
  H      -3.001038     -1.905463     -0.105147
  H      -3.535242      1.941235      1.735998
  H      -1.086886     -3.321507      0.198734
  H       1.377137     -3.366129      0.262486
  H       2.616921     -2.253056      2.139710
  H      -1.111557     -1.106760      3.930219
  H      -6.994224     -4.275580      4.850665
  H      -7.268186     -5.538539      2.062097
  H      -8.526306     -4.611618      2.848069
  H      -5.920895     -1.541588      2.618390
  H      -7.630456     -5.359683      6.788025
  H      -9.147372     -6.996684      7.870389
  H     -10.263111     -8.776701      6.494674
  H      -8.365982     -7.248524      2.965480
  H      -1.982826     -3.799718      6.462388
  H      -2.262342     -6.769422      7.136177
  H      -1.973117     -5.417875      8.257738
  H      -5.534552     -3.995478      7.597573
  H       0.006158     -2.951798      5.461008
  H       2.489496     -2.983744      5.562685
  H       3.679455     -4.982045      6.508736
  H      -0.089134     -6.900642      7.225723
  N      -3.403192     -2.828758      5.055642
  N      -3.066254     -1.869254      5.671602
  H      -3.307704     -1.910069      6.709625
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.885412519279
  N      -3.370482     -3.558090      2.256347
  C      -3.610273     -4.379367      1.067122
  C      -2.934234     -5.716194      1.292529
  N      -3.354790     -6.226526      2.620208
  C      -4.562122     -7.088163      2.552787
  C      -5.259491     -6.964924      3.892125
  N      -5.496790     -5.538250      4.140660
  Mo     -3.889406     -4.341438      3.988654
  N      -2.272909     -5.137503      4.849411
  C      -1.386096     -5.939734      3.995254
  C      -2.242862     -6.950094      3.280771
  H      -0.624216     -6.453637      4.595387
  H      -0.849639     -5.284603      3.286403
  H      -2.664272     -7.648539      4.015000
  H      -1.674900     -7.530878      2.536911
  H      -6.195698     -7.535919      3.897261
  H      -4.637784     -7.387776      4.702383
  H      -5.219283     -6.710429      1.757452
  H      -4.274769     -8.123414      2.305928
  H      -3.216598     -3.906173      0.159435
  H      -4.694183     -4.507336      0.904439
  H      -1.847144     -5.565232      1.307875
  H      -3.179004     -6.450039      0.509135
  C      -2.808571     -2.200687      2.072088
  C      -3.371546     -1.473769      0.814073
  C      -3.014221     -0.020813      0.844362
  S      -1.807343      0.662761     -0.017651
  C      -3.791769      0.862107      1.778707
  O      -4.631734      0.433373      2.552069
  C      -1.286957     -2.235226      2.080491
  C      -0.553155     -2.865229      1.064404
  C       0.841267     -2.874914      1.099601
  C       1.534210     -2.246016      2.137815
  C       0.788140     -1.616105      3.123743
  F       1.433246     -0.987620      4.141217
  C      -0.602750     -1.605012      3.124977
  C      -6.937168     -5.137895      4.199943
  C      -7.441434     -4.727742      2.802181
  C      -6.895109     -3.449772      2.225291
  S      -7.252330     -2.990368      0.652233
  C      -6.087590     -2.560772      2.989602
  O      -5.542816     -2.851992      4.124301
  C      -7.851407     -6.174667      4.834826
  C      -8.091610     -6.109190      6.212793
  C      -8.943478     -7.023041      6.836080
  C      -9.579009     -8.020396      6.096161
  C      -9.343556     -8.063687      4.726435
  F      -9.960627     -9.016443      3.983928
  C      -8.502264     -7.164670      4.081868
  C      -1.742841     -4.849960      6.216091
  C      -2.442086     -5.733770      7.265745
  C      -3.920635     -5.534638      7.395134
  S      -4.976414     -6.777115      7.526761
  C      -4.472335     -4.161809      7.594367
  O      -3.796649     -3.205788      7.977101
  C      -0.227086     -4.914084      6.314615
  C       0.514831     -3.813215      5.866147
  C       1.909089     -3.819754      5.929254
  C       2.589427     -4.923422      6.446935
  C       1.837776     -6.003187      6.895876
  F       2.476202     -7.080927      7.411496
  C       0.448103     -6.024519      6.837549
  H      -3.135733     -1.620657      2.941565
  H      -4.469263     -1.583420      0.824266
  H      -2.970850     -1.908926     -0.108429
  H      -3.527602      1.941546      1.715479
  H      -1.063140     -3.331033      0.220919
  H       1.401428     -3.363203      0.301213
  H       2.623182     -2.231482      2.178089
  H      -1.123445     -1.093965      3.937749
  H      -6.985861     -4.262478      4.853112
  H      -7.298135     -5.544093      2.076874
  H      -8.535803     -4.598747      2.871135
  H      -5.912860     -1.550725      2.584591
  H      -7.610427     -5.329910      6.803241
  H      -9.121198     -6.954637      7.910092
  H     -10.252828     -8.742497      6.557204
  H      -8.381697     -7.245717      3.001039
  H      -1.994267     -3.816326      6.464617
  H      -2.247329     -6.800168      7.098254
  H      -1.992253     -5.459531      8.238135
  H      -5.572388     -4.083187      7.455066
  H      -0.009453     -2.941695      5.471944
  H       2.473461     -2.954364      5.582097
  H       3.676998     -4.949874      6.515454
  H      -0.077509     -6.905733      7.205673
  N      -3.411929     -2.831319      5.054936
  N      -3.078767     -1.879230      5.684820
  H      -3.329009     -1.934428      6.720246
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.885552956318
  N      -3.359735     -3.578950      2.275517
  C      -3.605677     -4.395294      1.084122
  C      -2.930065     -5.732225      1.305593
  N      -3.350798     -6.240356      2.630745
  C      -4.563524     -7.092856      2.558642
  C      -5.269646     -6.967803      3.892870
  N      -5.507425     -5.544694      4.143200
  Mo     -3.880061     -4.337352      4.002769
  N      -2.263167     -5.140795      4.851746
  C      -1.382485     -5.948712      4.004986
  C      -2.244442     -6.962671      3.296176
  H      -0.618590     -6.459807      4.604842
  H      -0.845724     -5.302370      3.287396
  H      -2.668868     -7.655958      4.032899
  H      -1.674931     -7.545967      2.555324
  H      -6.204656     -7.539840      3.893831
  H      -4.647420     -7.393753      4.702396
  H      -5.206293     -6.716104      1.752173
  H      -4.283181     -8.133851      2.324116
  H      -3.215277     -3.916917      0.178309
  H      -4.690631     -4.526641      0.932164
  H      -1.842770     -5.579984      1.322724
  H      -3.173980     -6.461585      0.518294
  C      -2.803558     -2.221798      2.085849
  C      -3.361414     -1.503753      0.822179
  C      -3.004750     -0.048227      0.843987
  S      -1.802520      0.630124     -0.029082
  C      -3.785946      0.840018      1.768365
  O      -4.621766      0.413347      2.547451
  C      -1.283124     -2.243366      2.089600
  C      -0.549853     -2.867499      1.069707
  C       0.844444     -2.851427      1.090741
  C       1.536759     -2.203808      2.115591
  C       0.792287     -1.582394      3.108877
  F       1.441804     -0.943559      4.115910
  C      -0.597430     -1.596210      3.125491
  C      -6.939542     -5.128130      4.209262
  C      -7.437032     -4.711120      2.809877
  C      -6.879498     -3.438273      2.234772
  S      -7.241781     -2.978198      0.664234
  C      -6.065790     -2.555955      3.001192
  O      -5.537758     -2.855936      4.140676
  C      -7.870324     -6.152463      4.844545
  C      -8.119171     -6.080923      6.219886
  C      -8.986056     -6.982721      6.840210
  C      -9.628607     -7.974788      6.099503
  C      -9.385510     -8.022982      4.731039
  F     -10.009970     -8.969664      3.986498
  C      -8.529897     -7.135407      4.089819
  C      -1.736614     -4.874989      6.227002
  C      -2.423209     -5.808089      7.235752
  C      -3.908501     -5.625307      7.348550
  S      -4.963352     -6.862174      7.467730
  C      -4.464933     -4.242340      7.517483
  O      -3.776571     -3.305099      7.913922
  C      -0.218240     -4.902372      6.322127
  C       0.497551     -3.780328      5.884303
  C       1.890202     -3.756168      5.944941
  C       2.599914     -4.849180      6.449141
  C       1.872617     -5.948373      6.886889
  F       2.535800     -7.020655      7.387823
  C       0.482286     -6.000669      6.835242
  H      -3.133081     -1.640412      2.953067
  H      -4.458633     -1.607378      0.823619
  H      -2.957625     -1.941822     -0.097794
  H      -3.521033      1.918822      1.697876
  H      -1.061202     -3.346022      0.234114
  H       1.405182     -3.334160      0.289203
  H       2.625715     -2.170089      2.142532
  H      -1.131564     -1.101901      3.937480
  H      -6.983405     -4.247494      4.858103
  H      -7.313311     -5.526705      2.081439
  H      -8.530255     -4.563037      2.879044
  H      -5.877836     -1.545554      2.603503
  H      -7.638511     -5.303995      6.813287
  H      -9.169335     -6.909123      7.912958
  H     -10.313964     -8.688328      6.556762
  H      -8.404880     -7.221704      3.010019
  H      -2.005686     -3.853949      6.500342
  H      -2.223396     -6.867883      7.033583
  H      -1.993679     -5.576068      8.228541
  H      -5.560658     -4.154983      7.354516
  H      -0.041143     -2.915157      5.498107
  H       2.434145     -2.873014      5.607309
  H       3.687765     -4.851294      6.514852
  H      -0.017495     -6.899206      7.196622
  N      -3.393054     -2.840193      5.063166
  N      -3.078023     -1.889079      5.710714
  H      -3.362465     -1.954961      6.730585
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.886234512469
  N      -3.349637     -3.569815      2.256082
  C      -3.600244     -4.382065      1.062210
  C      -2.940281     -5.728619      1.283040
  N      -3.361825     -6.237221      2.610081
  C      -4.575299     -7.087765      2.545333
  C      -5.273356     -6.960281      3.883979
  N      -5.503529     -5.536389      4.131473
  Mo     -3.883880     -4.339656      3.981354
  N      -2.269958     -5.142803      4.834449
  C      -1.390980     -5.949326      3.980942
  C      -2.254623     -6.962367      3.273710
  H      -0.623879     -6.459579      4.577608
  H      -0.858260     -5.300955      3.262642
  H      -2.678654     -7.653648      4.012865
  H      -1.688880     -7.548779      2.532432
  H      -6.212153     -7.526728      3.884455
  H      -4.655922     -7.390148      4.695355
  H      -5.226598     -6.705936      1.747783
  H      -4.298658     -8.127919      2.304412
  H      -3.200248     -3.908972      0.157723
  H      -4.685887     -4.498179      0.901266
  H      -1.850869     -5.592578      1.296064
  H      -3.196080     -6.453759      0.495218
  C      -2.792315     -2.210439      2.074391
  C      -3.341456     -1.488349      0.808287
  C      -2.993405     -0.031773      0.840032
  S      -1.778357      0.656169     -0.007034
  C      -3.793873      0.847904      1.756619
  O      -4.641539      0.414242      2.518728
  C      -1.270944     -2.231401      2.095504
  C      -0.525254     -2.857410      1.085559
  C       0.868753     -2.843571      1.122760
  C       1.548889     -2.194780      2.155815
  C       0.792204     -1.570963      3.138231
  F       1.429393     -0.931332      4.152480
  C      -0.598580     -1.583935      3.138582
  C      -6.936723     -5.122585      4.206686
  C      -7.448910     -4.727458      2.805357
  C      -6.881862     -3.470813      2.200129
  S      -7.228281     -3.043528      0.616827
  C      -6.067601     -2.574161      2.950014
  O      -5.545871     -2.844081      4.097987
  C      -7.855561     -6.143004      4.863409
  C      -8.076299     -6.064088      6.243533
  C      -8.931480     -6.960899      6.886368
  C      -9.589096     -7.957011      6.164067
  C      -9.371790     -8.014752      4.791856
  F     -10.010153     -8.965789      4.064883
  C      -8.527984     -7.131895      4.128401
  C      -1.748747     -4.885305      6.212214
  C      -2.433991     -5.817585      7.223694
  C      -3.920508     -5.645604      7.334634
  S      -4.957285     -6.897932      7.511900
  C      -4.484372     -4.266789      7.495760
  O      -3.821800     -3.326946      7.935496
  C      -0.231710     -4.914533      6.313918
  C       0.482904     -3.785395      5.895144
  C       1.875153     -3.756562      5.965990
  C       2.583822     -4.853058      6.462028
  C       1.857904     -5.960674      6.882379
  F       2.521727     -7.034576      7.376725
  C       0.469610     -6.017073      6.818222
  H      -3.130687     -1.631547      2.940636
  H      -4.438420     -1.599090      0.798095
  H      -2.924450     -1.923015     -0.107099
  H      -3.534891      1.928763      1.696306
  H      -1.026072     -3.336600      0.244044
  H       1.438309     -3.328293      0.328725
  H       2.637411     -2.161593      2.197469
  H      -1.137167     -1.087789      3.947402
  H      -6.974327     -4.236379      4.845921
  H      -7.332268     -5.555821      2.089737
  H      -8.540067     -4.573289      2.882186
  H      -5.872595     -1.576622      2.522881
  H      -7.580313     -5.285323      6.822130
  H      -9.092646     -6.881401      7.962172
  H     -10.265096     -8.667339      6.639898
  H      -8.425515     -7.225570      3.046690
  H      -2.024032     -3.866264      6.489530
  H      -2.223504     -6.875679      7.024020
  H      -2.010704     -5.579361      8.217364
  H      -5.574479     -4.181615      7.301029
  H      -0.057533     -2.917025      5.518683
  H       2.416599     -2.866421      5.643268
  H       3.671136     -4.852007      6.536881
  H      -0.030903     -6.919884      7.167734
  N      -3.414035     -2.844872      5.059360
  N      -3.098634     -1.910645      5.727970
  H      -3.385852     -1.994127      6.750385
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.886473264227
  N      -3.335175     -3.571887      2.247004
  C      -3.580004     -4.382997      1.051798
  C      -2.935844     -5.733259      1.280774
  N      -3.367166     -6.235748      2.606441
  C      -4.584094     -7.080126      2.539597
  C      -5.286244     -6.949027      3.875721
  N      -5.508540     -5.524587      4.125710
  Mo     -3.888266     -4.332383      3.973054
  N      -2.274001     -5.135682      4.827500
  C      -1.398081     -5.946958      3.975497
  C      -2.264369     -6.961556      3.274831
  H      -0.629332     -6.454341      4.572884
  H      -0.866451     -5.301798      3.253384
  H      -2.691056     -7.645651      4.019318
  H      -1.701459     -7.555605      2.537428
  H      -6.229374     -7.508619      3.869450
  H      -4.677546     -7.386328      4.689643
  H      -5.232568     -6.692888      1.742078
  H      -4.312734     -8.121362      2.298116
  H      -3.163492     -3.916384      0.151198
  H      -4.664469     -4.487227      0.876304
  H      -1.845249     -5.608650      1.298091
  H      -3.194926     -6.457240      0.492832
  C      -2.776693     -2.212183      2.067742
  C      -3.313770     -1.493851      0.793751
  C      -2.972921     -0.035804      0.828039
  S      -1.749679      0.656967     -0.002861
  C      -3.789073      0.840289      1.734232
  O      -4.646637      0.403284      2.483327
  C      -1.256502     -2.229167      2.104955
  C      -0.497443     -2.859075      1.107684
  C       0.896106     -2.835403      1.157681
  C       1.561454     -2.173097      2.192085
  C       0.790935     -1.547761      3.162756
  F       1.414013     -0.898677      4.179893
  C      -0.599866     -1.569966      3.149458
  C      -6.941861     -5.110618      4.210522
  C      -7.465926     -4.727328      2.810363
  C      -6.894060     -3.482420      2.184864
  S      -7.238615     -3.077062      0.596027
  C      -6.076126     -2.575929      2.920694
  O      -5.554244     -2.825187      4.071322
  C      -7.854480     -6.126495      4.882339
  C      -8.055531     -6.043102      6.265288
  C      -8.906273     -6.933221      6.922683
  C      -9.578844     -7.928110      6.212442
  C      -9.380684     -7.991206      4.837711
  F     -10.033308     -8.941412      4.122384
  C      -8.541760     -7.114558      4.159899
  C      -1.753648     -4.898232      6.206559
  C      -2.427619     -5.856027      7.199191
  C      -3.914978     -5.708224      7.308386
  S      -4.930200     -6.975254      7.513769
  C      -4.511572     -4.343060      7.457128
  O      -3.882149     -3.392253      7.925943
  C      -0.236324     -4.915029      6.304642
  C       0.465359     -3.773141      5.898899
  C       1.857618     -3.729917      5.968345
  C       2.578233     -4.824761      6.449675
  C       1.864972     -5.945898      6.856670
  F       2.541482     -7.017763      7.336850
  C       0.477867     -6.016976      6.792101
  H      -3.125058     -1.631762      2.929312
  H      -4.410243     -1.608864      0.769638
  H      -2.883434     -1.929225     -0.115103
  H      -3.534265      1.922365      1.678089
  H      -0.986432     -3.349905      0.265734
  H       1.476495     -3.323199      0.373504
  H       2.649251     -2.132012      2.244594
  H      -1.149971     -1.075800      3.952478
  H      -6.974207     -4.220046      4.843026
  H      -7.360460     -5.564121      2.102442
  H      -8.554894     -4.565036      2.896175
  H      -5.879487     -1.586946      2.474172
  H      -7.548152     -5.264756      6.834793
  H      -9.051684     -6.849915      8.000408
  H     -10.251581     -8.633523      6.700090
  H      -8.455906     -7.211786      3.077069
  H      -2.039992     -3.887443      6.503257
  H      -2.200088     -6.906850      6.979294
  H      -2.012998     -5.633151      8.199809
  H      -5.596863     -4.276059      7.234217
  H      -0.085653     -2.905839      5.534713
  H       2.387943     -2.829689      5.655969
  H       3.665560     -4.812928      6.523685
  H      -0.012356     -6.929363      7.131324
  N      -3.433107     -2.840684      5.062789
  N      -3.127669     -1.921594      5.754348
  H      -3.427383     -2.033971      6.773552
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.886654764847
  N      -3.323000     -3.565536      2.246243
  C      -3.575863     -4.371174      1.046999
  C      -2.946646     -5.731921      1.270833
  N      -3.379418     -6.234842      2.596937
  C      -4.599158     -7.073822      2.530577
  C      -5.295607     -6.948845      3.870423
  N      -5.511660     -5.524914      4.132297
  Mo     -3.891808     -4.331459      3.964660
  N      -2.277767     -5.132285      4.817858
  C      -1.408462     -5.946595      3.961180
  C      -2.278545     -6.963008      3.267150
  H      -0.633260     -6.449830      4.553393
  H      -0.884198     -5.302430      3.232669
  H      -2.707180     -7.641099      4.015933
  H      -1.718903     -7.562797      2.531893
  H      -6.241381     -7.504123      3.860230
  H      -4.689685     -7.396592      4.680135
  H      -5.249942     -6.676735      1.739744
  H      -4.333860     -8.114482      2.279879
  H      -3.152792     -3.905602      0.148847
  H      -4.660908     -4.462267      0.868281
  H      -1.854516     -5.621809      1.283164
  H      -3.217632     -6.449576      0.480971
  C      -2.758428     -2.208539      2.069963
  C      -3.285167     -1.486152      0.794037
  C      -2.952294     -0.026652      0.841752
  S      -1.714832      0.676233      0.041128
  C      -3.790642      0.839247      1.737235
  O      -4.662807      0.393249      2.463915
  C      -1.237253     -2.231661      2.113932
  C      -0.473217     -2.873633      1.128641
  C       0.920301     -2.845305      1.184218
  C       1.579304     -2.166014      2.212037
  C       0.803551     -1.530345      3.171914
  F       1.421080     -0.866455      4.182411
  C      -0.586681     -1.557978      3.152373
  C      -6.945808     -5.111014      4.220170
  C      -7.476758     -4.740559      2.819317
  C      -6.888882     -3.516001      2.168073
  S      -7.211123     -3.148452      0.566404
  C      -6.072013     -2.594519      2.890126
  O      -5.561595     -2.817032      4.049555
  C      -7.856684     -6.123863      4.900444
  C      -8.054393     -6.035636      6.283667
  C      -8.905105     -6.921130      6.946854
  C      -9.582176     -7.916999      6.242180
  C      -9.388422     -7.984745      4.867248
  F     -10.045034     -8.935608      4.156396
  C      -8.549579     -7.112171      4.183883
  C      -1.757765     -4.902321      6.198211
  C      -2.422080     -5.870102      7.188396
  C      -3.912050     -5.732226      7.295873
  S      -4.921509     -7.000096      7.530402
  C      -4.515599     -4.369124      7.424811
  O      -3.897445     -3.416041      7.906800
  C      -0.240127     -4.908090      6.293739
  C       0.454078     -3.759108      5.895015
  C       1.846541     -3.707272      5.965495
  C       2.574028     -4.800054      6.440321
  C       1.868063     -5.928232      6.840490
  F       2.552038     -6.998255      7.314287
  C       0.481823     -6.008108      6.774477
  H      -3.107603     -1.627339      2.930950
  H      -4.380583     -1.605838      0.754874
  H      -2.840458     -1.915159     -0.111004
  H      -3.540591      1.923036      1.694202
  H      -0.956793     -3.378346      0.291662
  H       1.505251     -3.342563      0.409475
  H       2.666721     -2.120300      2.268908
  H      -1.149142     -1.060495      3.944889
  H      -6.977932     -4.214979      4.845251
  H      -7.391051     -5.588325      2.122181
  H      -8.561924     -4.557822      2.911902
  H      -5.869241     -1.617314      2.420318
  H      -7.546005     -5.255221      6.848902
  H      -9.047068     -6.833560      8.024684
  H     -10.254947     -8.619046      6.734609
  H      -8.468847     -7.214008      3.101156
  H      -2.054525     -3.896663      6.503022
  H      -2.185944     -6.918113      6.963161
  H      -2.011896     -5.650623      8.191329
  H      -5.594446     -4.302235      7.176430
  H      -0.102213     -2.892901      5.535931
  H       2.370155     -2.801724      5.658262
  H       3.661243     -4.781936      6.515134
  H      -0.001880     -6.925680      7.109464
  N      -3.444168     -2.847797      5.069048
  N      -3.147680     -1.942286      5.783297
  H      -3.457401     -2.080290      6.796945
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.886572763981
  N      -3.315331     -3.567877      2.243107
  C      -3.562982     -4.380049      1.047449
  C      -2.941014     -5.742505      1.281340
  N      -3.387646     -6.241406      2.606267
  C      -4.612610     -7.070316      2.530618
  C      -5.309921     -6.945287      3.867132
  N      -5.509329     -5.519040      4.144746
  Mo     -3.892489     -4.326012      3.968720
  N      -2.279484     -5.125533      4.826284
  C      -1.419448     -5.961738      3.975096
  C      -2.297218     -6.974281      3.288692
  H      -0.650001     -6.465218      4.574235
  H      -0.888267     -5.327253      3.243845
  H      -2.738468     -7.638074      4.043449
  H      -1.741820     -7.590537      2.563735
  H      -6.262984     -7.488849      3.847672
  H      -4.716877     -7.407382      4.676259
  H      -5.262658     -6.662780      1.743534
  H      -4.354066     -8.109670      2.270416
  H      -3.130265     -3.922329      0.149097
  H      -4.646065     -4.463592      0.857083
  H      -1.848682     -5.639656      1.298331
  H      -3.210609     -6.462363      0.492388
  C      -2.746924     -2.211521      2.063494
  C      -3.276547     -1.487633      0.788770
  C      -2.944244     -0.029396      0.837547
  S      -1.720977      0.680404      0.022454
  C      -3.776322      0.834112      1.743155
  O      -4.646647      0.388077      2.471972
  C      -1.226116     -2.241998      2.112129
  C      -0.457299     -2.890547      1.135469
  C       0.936460     -2.859561      1.196163
  C       1.590043     -2.169960      2.222164
  C       0.808438     -1.530516      3.174286
  F       1.417131     -0.856734      4.184248
  C      -0.581942     -1.561687      3.148361
  C      -6.946856     -5.104999      4.231554
  C      -7.483408     -4.728501      2.833733
  C      -6.891045     -3.507105      2.178488
  S      -7.215221     -3.132470      0.578606
  C      -6.071830     -2.587220      2.899722
  O      -5.553278     -2.811290      4.054774
  C      -7.859404     -6.123193      4.901102
  C      -8.074767     -6.040398      6.282624
  C      -8.931577     -6.929169      6.933005
  C      -9.597921     -7.924273      6.217166
  C      -9.387124     -7.988212      4.844929
  F     -10.031870     -8.938965      4.123299
  C      -8.542448     -7.111652      4.174314
  C      -1.756907     -4.901410      6.202755
  C      -2.406309     -5.885457      7.192206
  C      -3.890035     -5.738767      7.300587
  S      -4.928504     -6.998117      7.472180
  C      -4.502724     -4.389856      7.466734
  O      -3.895257     -3.429034      7.952780
  C      -0.240268     -4.891542      6.288694
  C       0.441872     -3.740866      5.872154
  C       1.836460     -3.678527      5.926254
  C       2.574564     -4.763409      6.399541
  C       1.881804     -5.895105      6.816221
  F       2.579960     -6.956612      7.284562
  C       0.495552     -5.982931      6.770298
  H      -3.093732     -1.625634      2.922239
  H      -4.373358     -1.609129      0.755598
  H      -2.835119     -1.916994     -0.117731
  H      -3.529397      1.918665      1.701183
  H      -0.934403     -3.407919      0.302197
  H       1.525187     -3.363235      0.428692
  H       2.677090     -2.120746      2.283395
  H      -1.146399     -1.063374      3.939792
  H      -6.975025     -4.213737      4.863142
  H      -7.399572     -5.577247      2.136983
  H      -8.566554     -4.542466      2.931011
  H      -5.877323     -1.608615      2.429325
  H      -7.576657     -5.259174      6.856234
  H      -9.087236     -6.844611      8.009138
  H     -10.275209     -8.628472      6.700341
  H      -8.447350     -7.209760      3.092505
  H      -2.078121     -3.905997      6.522566
  H      -2.164747     -6.926593      6.940038
  H      -1.982673     -5.682541      8.191861
  H      -5.582409     -4.326582      7.224014
  H      -0.129287     -2.884324      5.510230
  H       2.350035     -2.773648      5.603950
  H       3.662791     -4.738638      6.459206
  H       0.018380     -6.899889      7.117462
  N      -3.439028     -2.838030      5.078099
  N      -3.151613     -1.938438      5.800625
  H      -3.474375     -2.085119      6.811385
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.886935618716
  N      -3.301748     -3.568080      2.238721
  C      -3.549988     -4.371107      1.037024
  C      -2.941465     -5.738633      1.265447
  N      -3.390716     -6.235244      2.588570
  C      -4.616976     -7.063494      2.512041
  C      -5.313714     -6.947980      3.851096
  N      -5.514839     -5.525087      4.140393
  Mo     -3.896152     -4.323743      3.956994
  N      -2.282888     -5.128065      4.810232
  C      -1.422345     -5.958578      3.957884
  C      -2.300923     -6.969591      3.269481
  H      -0.652850     -6.464941      4.554745
  H      -0.892307     -5.321233      3.227957
  H      -2.743304     -7.634819      4.021750
  H      -1.744903     -7.582914      2.542565
  H      -6.265426     -7.492620      3.830706
  H      -4.715675     -7.414598      4.655257
  H      -5.265086     -6.653916      1.724885
  H      -4.359184     -8.102980      2.249303
  H      -3.111352     -3.909325      0.143881
  H      -4.633549     -4.447529      0.845451
  H      -1.848121     -5.644623      1.282846
  H      -3.217128     -6.453816      0.474936
  C      -2.737468     -2.210848      2.065995
  C      -3.252792     -1.491596      0.783007
  C      -2.932098     -0.030012      0.838346
  S      -1.688865      0.685367      0.059028
  C      -3.794894      0.828629      1.718887
  O      -4.675727      0.375034      2.430113
  C      -1.218749     -2.225418      2.127302
  C      -0.439304     -2.878910      1.162404
  C       0.953258     -2.839015      1.233494
  C       1.594886     -2.137103      2.257203
  C       0.803770     -1.492157      3.197770
  F       1.403871     -0.807153      4.204901
  C      -0.585802     -1.529480      3.162227
  C      -6.948056     -5.106642      4.238856
  C      -7.493264     -4.742392      2.841708
  C      -6.891623     -3.541727      2.161576
  S      -7.211316     -3.203377      0.553359
  C      -6.070005     -2.609389      2.866022
  O      -5.563294     -2.812822      4.030155
  C      -7.861292     -6.113120      4.928524
  C      -8.069691     -6.010814      6.309469
  C      -8.925319     -6.888197      6.976748
  C      -9.597700     -7.892037      6.279179
  C      -9.394412     -7.975014      4.906768
  F     -10.046361     -8.933338      4.201617
  C      -8.551713     -7.109544      4.219526
  C      -1.758560     -4.912402      6.189130
  C      -2.406536     -5.909687      7.163660
  C      -3.893203     -5.778371      7.261788
  S      -4.910276     -7.045029      7.459615
  C      -4.505581     -4.424445      7.407813
  O      -3.900969     -3.478071      7.920715
  C      -0.241294     -4.899774      6.279875
  C       0.441730     -3.742621      5.884233
  C       1.834842     -3.679004      5.950471
  C       2.572728     -4.768820      6.414929
  C       1.878666     -5.905869      6.811276
  F       2.574112     -6.972952      7.273069
  C       0.492633     -5.995458      6.753252
  H      -3.096561     -1.628490      2.921964
  H      -4.346917     -1.620479      0.729720
  H      -2.791949     -1.915084     -0.116724
  H      -3.552978      1.914494      1.682539
  H      -0.908483     -3.406412      0.331126
  H       1.550896     -3.346161      0.475140
  H       2.681166     -2.081787      2.326107
  H      -1.165168     -1.029001      3.939843
  H      -6.968394     -4.206742      4.859815
  H      -7.434052     -5.601624      2.156285
  H      -8.572697     -4.536208      2.949384
  H      -5.862649     -1.643443      2.375440
  H      -7.569284     -5.222404      6.870330
  H      -9.075333     -6.787565      8.052326
  H     -10.274328     -8.587773      6.775289
  H      -8.464352     -7.223974      3.138768
  H      -2.076358     -3.919147      6.514594
  H      -2.160754     -6.949905      6.912177
  H      -1.991376     -5.710792      8.168387
  H      -5.579535     -4.356608      7.141019
  H      -0.125798     -2.880890      5.531214
  H       2.350487     -2.768040      5.647031
  H       3.660218     -4.742331      6.484091
  H       0.016559     -6.918057      7.085408
  N      -3.451627     -2.844649      5.069753
  N      -3.175189     -1.945960      5.800128
  H      -3.505059     -2.104505      6.804137
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.886671132531
  N      -3.289388     -3.570209      2.232868
  C      -3.528934     -4.368996      1.027312
  C      -2.930313     -5.739881      1.257276
  N      -3.390794     -6.236379      2.576190
  C      -4.621360     -7.057425      2.490846
  C      -5.319771     -6.950030      3.829902
  N      -5.513605     -5.530110      4.132630
  Mo     -3.893528     -4.327799      3.948065
  N      -2.284898     -5.139201      4.802610
  C      -1.426089     -5.976273      3.955499
  C      -2.309608     -6.979197      3.261710
  H      -0.665016     -6.490054      4.557044
  H      -0.886335     -5.342072      3.229871
  H      -2.761309     -7.641634      4.010769
  H      -1.754658     -7.596206      2.537049
  H      -6.274187     -7.489200      3.804897
  H      -4.723827     -7.426013      4.631115
  H      -5.264945     -6.638776      1.704843
  H      -4.368261     -8.096366      2.220770
  H      -3.079432     -3.906565      0.139957
  H      -4.611240     -4.439860      0.825437
  H      -1.836475     -5.652600      1.282141
  H      -3.204986     -6.452148      0.463999
  C      -2.729148     -2.210938      2.068308
  C      -3.236933     -1.491157      0.781985
  C      -2.924273     -0.028026      0.843861
  S      -1.673776      0.694560      0.083128
  C      -3.799461      0.824039      1.718633
  O      -4.685583      0.364071      2.418977
  C      -1.211674     -2.217965      2.139900
  C      -0.423716     -2.872039      1.182336
  C       0.968083     -2.826206      1.261981
  C       1.600632     -2.118534      2.287041
  C       0.801368     -1.473015      3.220256
  F       1.392770     -0.784894      4.230606
  C      -0.587821     -1.514950      3.176017
  C      -6.942830     -5.106235      4.245874
  C      -7.500888     -4.743570      2.853730
  C      -6.894704     -3.554320      2.160141
  S      -7.220042     -3.228037      0.550489
  C      -6.063088     -2.622337      2.853351
  O      -5.556818     -2.818262      4.019407
  C      -7.853717     -6.103692      4.951510
  C      -8.059745     -5.979618      6.330916
  C      -8.913785     -6.846631      7.013658
  C      -9.586439     -7.862334      6.333792
  C      -9.385911     -7.966781      4.962354
  F     -10.039349     -8.936090      4.273674
  C      -8.545477     -7.111578      4.259853
  C      -1.764340     -4.922445      6.181622
  C      -2.415506     -5.924143      7.150748
  C      -3.905420     -5.810996      7.224638
  S      -4.910529     -7.088589      7.404560
  C      -4.545325     -4.465018      7.330271
  O      -3.956778     -3.486921      7.799461
  C      -0.247507     -4.901060      6.275035
  C       0.428521     -3.737695      5.885921
  C       1.820621     -3.665490      5.951750
  C       2.566054     -4.753922      6.407929
  C       1.879335     -5.898126      6.796588
  F       2.581820     -6.965291      7.248170
  C       0.493038     -5.995049      6.742241
  H      -3.097445     -1.632117      2.922934
  H      -4.329474     -1.625981      0.719222
  H      -2.765727     -1.909359     -0.114844
  H      -3.561861      1.911012      1.687760
  H      -0.885849     -3.404540      0.350307
  H       1.572572     -3.333713      0.509259
  H       2.686273     -2.059749      2.362692
  H      -1.173462     -1.013551      3.947794
  H      -6.950414     -4.204271      4.863767
  H      -7.458854     -5.607263      2.172856
  H      -8.576809     -4.525265      2.974108
  H      -5.849901     -1.662421      2.353791
  H      -7.559167     -5.181761      6.878908
  H      -9.061876     -6.728675      8.087735
  H     -10.261535     -8.550589      6.842237
  H      -8.461839     -7.242262      3.180621
  H      -2.087601     -3.931409      6.506852
  H      -2.155441     -6.962775      6.907770
  H      -2.014036     -5.716202      8.159215
  H      -5.619056     -4.426933      7.055738
  H      -0.144655     -2.878008      5.537915
  H       2.330892     -2.748871      5.654730
  H       3.653486     -4.721189      6.475336
  H       0.022704     -6.922767      7.067870
  N      -3.449860     -2.855403      5.068843
  N      -3.181306     -1.960354      5.807012
  H      -3.518280     -2.129334      6.807525
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.887138000553
  N      -3.275971     -3.566636      2.226279
  C      -3.516972     -4.357625      1.014527
  C      -2.930760     -5.738421      1.238324
  N      -3.395243     -6.237665      2.555423
  C      -4.629960     -7.051271      2.467025
  C      -5.323702     -6.955556      3.810864
  N      -5.511258     -5.539810      4.126666
  Mo     -3.888660     -4.337237      3.931107
  N      -2.286953     -5.153856      4.787911
  C      -1.431470     -5.993117      3.940932
  C      -2.320207     -6.989815      3.242453
  H      -0.673486     -6.512400      4.541548
  H      -0.888064     -5.359934      3.216631
  H      -2.778396     -7.650651      3.988612
  H      -1.767145     -7.608703      2.517935
  H      -6.280019     -7.490401      3.783794
  H      -4.726708     -7.441441      4.606821
  H      -5.271765     -6.620345      1.686718
  H      -4.383826     -8.089483      2.186067
  H      -3.060495     -3.892560      0.132480
  H      -4.599669     -4.419764      0.808389
  H      -1.835862     -5.662587      1.263312
  H      -3.212872     -6.443486      0.441453
  C      -2.718103     -2.207020      2.070030
  C      -3.216220     -1.484167      0.781399
  C      -2.914777     -0.018825      0.855488
  S      -1.647524      0.713165      0.132005
  C      -3.811233      0.821854      1.718767
  O      -4.709419      0.351410      2.396329
  C      -1.199522     -2.212055      2.148367
  C      -0.405826     -2.873628      1.200800
  C       0.985465     -2.821665      1.285976
  C       1.611570     -2.100988      2.305612
  C       0.806997     -1.447666      3.229070
  F       1.393310     -0.749739      4.235281
  C      -0.581335     -1.495535      3.179033
  C      -6.936654     -5.109396      4.246164
  C      -7.499067     -4.758428      2.853527
  C      -6.875779     -3.591920      2.138726
  S      -7.177606     -3.304390      0.517641
  C      -6.039922     -2.652589      2.819220
  O      -5.549626     -2.826525      3.995509
  C      -7.849796     -6.092872      4.968818
  C      -8.066803     -5.934037      6.342717
  C      -8.924896     -6.784539      7.040925
  C      -9.591076     -7.818471      6.382443
  C      -9.381689     -7.955632      5.015091
  F     -10.030571     -8.941343      4.345427
  C      -8.537542     -7.116790      4.297397
  C      -1.774310     -4.936562      6.171456
  C      -2.421796     -5.946568      7.137912
  C      -3.917926     -5.849855      7.214942
  S      -4.908984     -7.138542      7.392707
  C      -4.566313     -4.508080      7.355080
  O      -3.990479     -3.549942      7.877161
  C      -0.257634     -4.899377      6.265361
  C       0.404962     -3.722309      5.895722
  C       1.795158     -3.634785      5.962304
  C       2.554774     -4.721863      6.399082
  C       1.881377     -5.880224      6.767762
  F       2.596860     -6.948592      7.198582
  C       0.495396     -5.992158      6.715204
  H      -3.092712     -1.631831      2.924795
  H      -4.305875     -1.626246      0.703399
  H      -2.729365     -1.893899     -0.110960
  H      -3.578877      1.910227      1.700025
  H      -0.863177     -3.414597      0.371668
  H       1.594981     -3.334378      0.540729
  H       2.696717     -2.038361      2.385200
  H      -1.177342     -0.988818      3.938814
  H      -6.937554     -4.200530      4.853746
  H      -7.478741     -5.631517      2.184392
  H      -8.570126     -4.517390      2.979023
  H      -5.811343     -1.706237      2.300907
  H      -7.572777     -5.120913      6.874377
  H      -9.080800     -6.639529      8.110577
  H     -10.268604     -8.495011      6.903153
  H      -8.450422     -7.272933      3.221755
  H      -2.104554     -3.949389      6.498171
  H      -2.155244     -6.983328      6.895218
  H      -2.022652     -5.737839      8.147314
  H      -5.648833     -4.482407      7.117437
  H      -0.176663     -2.863348      5.561991
  H       2.294266     -2.706218      5.681742
  H       3.641796     -4.677660      6.466101
  H       0.037274     -6.931126      7.025394
  N      -3.445715     -2.875207      5.062729
  N      -3.184613     -1.986807      5.814024
  H      -3.528849     -2.171325      6.809438
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.887162147057
  N      -3.275961     -3.565015      2.227307
  C      -3.511906     -4.356740      1.014984
  C      -2.935482     -5.739480      1.244755
  N      -3.403422     -6.233893      2.562014
  C      -4.639573     -7.045145      2.475294
  C      -5.332185     -6.950749      3.820217
  N      -5.517315     -5.536387      4.138875
  Mo     -3.895858     -4.333031      3.932474
  N      -2.289854     -5.147787      4.787231
  C      -1.438063     -5.988608      3.939309
  C      -2.329092     -6.986800      3.247732
  H      -0.678017     -6.506444      4.538920
  H      -0.896723     -5.357956      3.211181
  H      -2.785739     -7.644389      3.997545
  H      -1.779517     -7.608765      2.523191
  H      -6.289604     -7.483294      3.791150
  H      -4.737520     -7.440900      4.615620
  H      -5.281821     -6.609694      1.697810
  H      -4.396403     -8.083256      2.191270
  H      -3.044350     -3.896796      0.136042
  H      -4.593118     -4.412317      0.799020
  H      -1.840294     -5.669710      1.272192
  H      -3.219720     -6.444749      0.448807
  C      -2.717980     -2.205232      2.071596
  C      -3.198235     -1.490265      0.771165
  C      -2.899752     -0.024145      0.841108
  S      -1.621943      0.704991      0.133308
  C      -3.819341      0.823216      1.672654
  O      -4.721158      0.355446      2.347247
  C      -1.200740     -2.205600      2.169093
  C      -0.393001     -2.876113      1.239896
  C       0.996883     -2.815479      1.340216
  C       1.607380     -2.077851      2.357187
  C       0.788747     -1.417129      3.262964
  F       1.359963     -0.703521      4.266795
  C      -0.598620     -1.472946      3.197221
  C      -6.944918     -5.107627      4.249956
  C      -7.499917     -4.773490      2.850670
  C      -6.867430     -3.619128      2.124742
  S      -7.148898     -3.358124      0.495711
  C      -6.039258     -2.668891      2.800224
  O      -5.559317     -2.822957      3.983370
  C      -7.864029     -6.085457      4.973213
  C      -8.124119     -5.892761      6.335306
  C      -8.993980     -6.733403      7.030689
  C      -9.629639     -7.791703      6.381019
  C      -9.380105     -7.961193      5.024104
  F     -10.000926     -8.969454      4.361463
  C      -8.524504     -7.131698      4.309077
  C      -1.766294     -4.948395      6.169255
  C      -2.389650     -5.981698      7.122599
  C      -3.880402     -5.882919      7.232078
  S      -4.869516     -7.173074      7.411498
  C      -4.513506     -4.542424      7.439593
  O      -3.906226     -3.593574      7.944201
  C      -0.249143     -4.905477      6.244047
  C       0.402177     -3.716585      5.893049
  C       1.792443     -3.622600      5.945050
  C       2.563211     -4.714656      6.348840
  C       1.900537     -5.884608      6.699576
  F       2.627014     -6.957858      7.098877
  C       0.515006     -6.003999      6.659458
  H      -3.105246     -1.626300      2.918279
  H      -4.286244     -1.634432      0.676584
  H      -2.696226     -1.905236     -0.110289
  H      -3.579708      1.910096      1.659759
  H      -0.837931     -3.430309      0.412731
  H       1.617646     -3.334860      0.609016
  H       2.691201     -2.008515      2.448382
  H      -1.206216     -0.960205      3.944016
  H      -6.952286     -4.192796      4.847837
  H      -7.479569     -5.655112      2.192585
  H      -8.570625     -4.527113      2.968556
  H      -5.801707     -1.733244      2.266847
  H      -7.659232     -5.057584      6.858314
  H      -9.183472     -6.561206      8.090838
  H     -10.315269     -8.461644      6.899630
  H      -8.409270     -7.312042      3.239809
  H      -2.098815     -3.970631      6.519357
  H      -2.128508     -7.012456      6.849577
  H      -1.971308     -5.796892      8.128909
  H      -5.586779     -4.479439      7.173330
  H      -0.188070     -2.853494      5.585589
  H       2.282590     -2.684950      5.679939
  H       3.650598     -4.665567      6.404819
  H       0.065629     -6.951643      6.956048
  N      -3.464264     -2.867438      5.064185
  N      -3.216327     -1.982417      5.823188
  H      -3.575688     -2.174317      6.812583
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.887730801119
  N      -3.257562     -3.560198      2.209967
  C      -3.483216     -4.344403      0.990747
  C      -2.926923     -5.734859      1.221141
  N      -3.410533     -6.229845      2.532711
  C      -4.652636     -7.030731      2.433767
  C      -5.344366     -6.950499      3.780175
  N      -5.519395     -5.540241      4.121988
  Mo     -3.899048     -4.334354      3.906926
  N      -2.298042     -5.154923      4.764883
  C      -1.450497     -6.004033      3.920137
  C      -2.346835     -6.993636      3.223430
  H      -0.697665     -6.528637      4.522715
  H      -0.900415     -5.377618      3.195044
  H      -2.814044     -7.646839      3.970458
  H      -1.799598     -7.620645      2.501417
  H      -6.304819     -7.476677      3.743386
  H      -4.753813     -7.457294      4.567884
  H      -5.291646     -6.578267      1.663093
  H      -4.417340     -8.066363      2.134504
  H      -2.995763     -3.886321      0.121554
  H      -4.561124     -4.385484      0.756537
  H      -1.831293     -5.679569      1.257319
  H      -3.213421     -6.433397      0.420044
  C      -2.697860     -2.199878      2.067046
  C      -3.152670     -1.481987      0.758296
  C      -2.867161     -0.014309      0.843173
  S      -1.571978      0.727018      0.181284
  C      -3.819723      0.822408      1.648076
  O      -4.755333      0.347375      2.269493
  C      -1.182855     -2.197533      2.192480
  C      -0.356786     -2.876429      1.286011
  C       1.030903     -2.807354      1.408875
  C       1.620480     -2.053448      2.426345
  C       0.783605     -1.386118      3.310375
  F       1.334250     -0.657669      4.315010
  C      -0.602016     -1.449772      3.221601
  C      -6.943096     -5.107462      4.262165
  C      -7.527786     -4.784395      2.872734
  C      -6.884888     -3.659003      2.111639
  S      -7.177278     -3.435101      0.479210
  C      -6.040234     -2.700598      2.756932
  O      -5.561429     -2.823162      3.944260
  C      -7.851284     -6.073743      5.014779
  C      -8.093303     -5.856629      6.376715
  C      -8.954134     -6.683404      7.099250
  C      -9.599347     -7.752709      6.477784
  C      -9.368747     -7.946558      5.120850
  F     -10.000510     -8.964843      4.484462
  C      -8.522739     -7.130775      4.379155
  C      -1.778914     -4.964872      6.148966
  C      -2.395490     -6.013550      7.088808
  C      -3.886717     -5.929044      7.181552
  S      -4.869446     -7.227615      7.335189
  C      -4.537926     -4.594930      7.366868
  O      -3.957363     -3.640983      7.892512
  C      -0.262642     -4.908552      6.229931
  C       0.379598     -3.709810      5.895819
  C       1.768937     -3.604017      5.955938
  C       2.547433     -4.693850      6.350602
  C       1.893598     -5.873474      6.684986
  F       2.627865     -6.944698      7.075214
  C       0.509468     -6.004564      6.637429
  H      -3.101705     -1.622777      2.907339
  H      -4.237054     -1.633588      0.636379
  H      -2.625269     -1.889253     -0.111861
  H      -3.606459      1.914593      1.623645
  H      -0.784914     -3.444442      0.459262
  H       1.666484     -3.333318      0.695366
  H       2.702249     -1.977530      2.534931
  H      -1.227121     -0.933473      3.951206
  H      -6.932796     -4.187325      4.851571
  H      -7.543321     -5.676922      2.229502
  H      -8.589323     -4.511749      3.013561
  H      -5.795900     -1.783030      2.195905
  H      -7.623046     -5.011121      6.878303
  H      -9.129051     -6.491494      8.158505
  H     -10.278245     -8.412408      7.017918
  H      -8.426509     -7.328726      3.311135
  H      -2.124703     -3.995064      6.509039
  H      -2.120365     -7.039233      6.809564
  H      -1.987509     -5.831921      8.099790
  H      -5.614749     -4.557882      7.112141
  H      -0.217375     -2.848665      5.594951
  H       2.251917     -2.659221      5.704484
  H       3.634061     -4.635864      6.412351
  H       0.066705     -6.958611      6.923690
  N      -3.477544     -2.878675      5.055685
  N      -3.246880     -2.005008      5.833691
  H      -3.623888     -2.216457      6.811778
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.887887450609
  N      -3.232134     -3.563297      2.185792
  C      -3.448833     -4.338675      0.960671
  C      -2.914951     -5.737510      1.191834
  N      -3.415338     -6.232242      2.498054
  C      -4.668006     -7.016022      2.384847
  C      -5.358159     -6.948977      3.732422
  N      -5.513857     -5.543675      4.100843
  Mo     -3.889117     -4.343892      3.877132
  N      -2.301217     -5.180821      4.740772
  C      -1.459707     -6.043999      3.902688
  C      -2.366566     -7.015148      3.192748
  H      -0.723720     -6.584813      4.511350
  H      -0.889590     -5.425924      3.186346
  H      -2.849242     -7.664756      3.933026
  H      -1.824302     -7.647394      2.471506
  H      -6.324409     -7.463712      3.687817
  H      -4.774202     -7.477479      4.510380
  H      -5.301402     -6.541308      1.622520
  H      -4.446138     -8.049174      2.067848
  H      -2.941039     -3.884310      0.100963
  H      -4.523403     -4.363504      0.709301
  H      -1.819126     -5.699185      1.237289
  H      -3.204954     -6.428738      0.385573
  C      -2.681882     -2.197831      2.057427
  C      -3.126235     -1.475864      0.746454
  C      -2.876810     -0.003933      0.854294
  S      -1.580686      0.774889      0.239001
  C      -3.872458      0.799757      1.640871
  O      -4.790631      0.290079      2.260863
  C      -1.168936     -2.183584      2.204106
  C      -0.327158     -2.864269      1.313652
  C       1.058391     -2.785587      1.453471
  C       1.630310     -2.020965      2.473161
  C       0.778001     -1.352590      3.341489
  F       1.310710     -0.613581      4.348224
  C      -0.606032     -1.424491      3.234927
  C      -6.929057     -5.097952      4.270087
  C      -7.541748     -4.782558      2.890530
  C      -6.879749     -3.692970      2.093681
  S      -7.178046     -3.508229      0.457284
  C      -6.010131     -2.734995      2.706924
  O      -5.538081     -2.826232      3.900622
  C      -7.829261     -6.045815      5.054297
  C      -8.057504     -5.792425      6.412698
  C      -8.909842     -6.599795      7.166547
  C      -9.560114     -7.686131      6.581039
  C      -9.343726     -7.916116      5.227401
  F      -9.982182     -8.950545      4.624844
  C      -8.506846     -7.119847      4.454821
  C      -1.793412     -4.990784      6.127973
  C      -2.409660     -6.050034      7.059370
  C      -3.904035     -5.988939      7.126150
  S      -4.875964     -7.302635      7.227231
  C      -4.586097     -4.668440      7.289930
  O      -4.042412     -3.697901      7.822624
  C      -0.278768     -4.914817      6.224904
  C       0.350241     -3.705283      5.904105
  C       1.737474     -3.580123      5.980277
  C       2.526748     -4.661250      6.377273
  C       1.885872     -5.851733      6.698373
  F       2.630715     -6.914583      7.091141
  C       0.504271     -6.001736      6.636294
  H      -3.103538     -1.628346      2.894552
  H      -4.205058     -1.649321      0.602323
  H      -2.572142     -1.862686     -0.116335
  H      -3.657441      1.891356      1.674882
  H      -0.741730     -3.442128      0.486690
  H       1.706299     -3.313552      0.752682
  H       2.710129     -1.938458      2.595222
  H      -1.242170     -0.904787      3.952858
  H      -6.893717     -4.172875      4.849976
  H      -7.598811     -5.686097      2.265270
  H      -8.591011     -4.476586      3.052294
  H      -5.744292     -1.843134      2.114775
  H      -7.583719     -4.932151      6.886721
  H      -9.073821     -6.379267      8.221965
  H     -10.232309     -8.331795      7.145946
  H      -8.426437     -7.344071      3.390644
  H      -2.156684     -4.026267      6.487674
  H      -2.113132     -7.070976      6.784382
  H      -2.018789     -5.860576      8.075540
  H      -5.667278     -4.673699      7.051341
  H      -0.256343     -2.851362      5.600332
  H       2.210109     -2.627674      5.739338
  H       3.611758     -4.588400      6.450892
  H       0.070926     -6.962260      6.915738
  N      -3.467738     -2.902312      5.044586
  N      -3.250177     -2.038925      5.837748
  H      -3.634565     -2.269289      6.807354
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.888636970652
  N      -3.213232     -3.565257      2.176191
  C      -3.422189     -4.331746      0.945403
  C      -2.911481     -5.738215      1.176930
  N      -3.423896     -6.230515      2.479461
  C      -4.686041     -6.999263      2.357860
  C      -5.373714     -6.944579      3.707777
  N      -5.513394     -5.545544      4.098484
  Mo     -3.883005     -4.351091      3.862588
  N      -2.302830     -5.203891      4.725240
  C      -1.468768     -6.076413      3.890745
  C      -2.386468     -7.031161      3.172187
  H      -0.746393     -6.632280      4.502536
  H      -0.882909     -5.466084      3.180549
  H      -2.879063     -7.679124      3.907124
  H      -1.850933     -7.665818      2.448098
  H      -6.344506     -7.449360      3.657616
  H      -4.794106     -7.492099      4.476846
  H      -5.314537     -6.505400      1.603598
  H      -4.476627     -8.030381      2.025840
  H      -2.894533     -3.881619      0.095274
  H      -4.493837     -4.340783      0.678915
  H      -1.815503     -5.716233      1.229456
  H      -3.206768     -6.422908      0.367198
  C      -2.674028     -2.194855      2.060000
  C      -3.100584     -1.475742      0.740632
  C      -2.880005     -0.000232      0.859947
  S      -1.570276      0.800104      0.303795
  C      -3.914858      0.782510      1.616366
  O      -4.868957      0.258105      2.165777
  C      -1.164720     -2.164594      2.231180
  C      -0.305302     -2.850550      1.361780
  C       1.077199     -2.760805      1.521133
  C       1.628768     -1.980987      2.540124
  C       0.759300     -1.307688      3.387480
  F       1.272465     -0.554576      4.393874
  C      -0.622581     -1.388496      3.260834
  C      -6.922214     -5.087821      4.278649
  C      -7.543869     -4.786533      2.899793
  C      -6.857382     -3.734839      2.074293
  S      -7.139764     -3.598704      0.430297
  C      -5.973855     -2.774405      2.664071
  O      -5.521481     -2.830406      3.868503
  C      -7.826030     -6.015663      5.082899
  C      -8.091259     -5.704277      6.422677
  C      -8.948552     -6.490294      7.193340
  C      -9.567414     -7.613115      6.643964
  C      -9.318306     -7.898488      5.306565
  F      -9.929805     -8.966763      4.736109
  C      -8.477341     -7.123427      4.517023
  C      -1.792854     -5.020557      6.112163
  C      -2.393533     -6.099272      7.032118
  C      -3.888588     -6.059531      7.102607
  S      -4.843353     -7.387831      7.163606
  C      -4.583815     -4.749749      7.300964
  O      -4.040885     -3.773487      7.821412
  C      -0.278579     -4.926964      6.205114
  C       0.333276     -3.703930      5.903090
  C       1.718453     -3.561239      5.978903
  C       2.523697     -4.638150      6.355797
  C       1.899534     -5.842258      6.657409
  F       2.659122     -6.901892      7.031331
  C       0.519829     -6.009996      6.596253
  H      -3.117022     -1.630641      2.890062
  H      -4.172475     -1.666354      0.570714
  H      -2.518656     -1.850557     -0.109009
  H      -3.740591      1.881814      1.630974
  H      -0.705123     -3.440812      0.536299
  H       1.739141     -3.293060      0.836846
  H       2.706125     -1.891243      2.677552
  H      -1.272164     -0.861850      3.961593
  H      -6.873503     -4.155025      4.844449
  H      -7.633600     -5.701453      2.295572
  H      -8.582610     -4.448451      3.066779
  H      -5.676163     -1.913797      2.041875
  H      -7.646848     -4.812509      6.866881
  H      -9.141324     -6.223969      8.233216
  H     -10.242199     -8.244012      7.222274
  H      -8.376847     -7.390197      3.464323
  H      -2.165013     -4.063724      6.481881
  H      -2.084849     -7.113739      6.747275
  H      -2.002116     -5.913689      8.049069
  H      -5.666486     -4.766489      7.072215
  H      -0.284963     -2.853221      5.614487
  H       2.178222     -2.598264      5.754370
  H       3.607698     -4.551511      6.428705
  H       0.100154     -6.980242      6.862274
  N      -3.465325     -2.921693      5.043739
  N      -3.262922     -2.065162      5.848748
  H      -3.653083     -2.313021      6.810518
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.889244429263
  N      -3.214194     -3.550058      2.158122
  C      -3.410484     -4.308845      0.921060
  C      -2.917186     -5.721457      1.154549
  N      -3.437715     -6.214742      2.454587
  C      -4.701559     -6.981037      2.327709
  C      -5.385123     -6.940379      3.680732
  N      -5.523395     -5.547369      4.088287
  Mo     -3.898392     -4.346019      3.838408
  N      -2.318026     -5.200598      4.701333
  C      -1.485129     -6.074573      3.868329
  C      -2.403962     -7.023660      3.144248
  H      -0.768676     -6.636473      4.482413
  H      -0.891331     -5.467802      3.161610
  H      -2.898293     -7.674211      3.875685
  H      -1.870355     -7.655948      2.416834
  H      -6.354065     -7.446397      3.627442
  H      -4.804747     -7.499236      4.442054
  H      -5.331894     -6.476854      1.581659
  H      -4.494240     -8.008453      1.983506
  H      -2.861170     -3.863051      0.081953
  H      -4.477920     -4.304265      0.635396
  H      -1.821322     -5.709920      1.213930
  H      -3.213495     -6.401616      0.341381
  C      -2.669381     -2.179654      2.056746
  C      -3.040443     -1.461886      0.718545
  C      -2.801108      0.010917      0.837692
  S      -1.452822      0.783816      0.337723
  C      -3.857263      0.819472      1.535163
  O      -4.849430      0.318942      2.037061
  C      -1.167274     -2.153197      2.279012
  C      -0.283156     -2.858050      1.450351
  C       1.093909     -2.766715      1.650055
  C       1.615131     -1.966081      2.669218
  C       0.720949     -1.276214      3.476689
  F       1.203825     -0.502227      4.481998
  C      -0.656548     -1.359234      3.310018
  C      -6.931247     -5.092663      4.287097
  C      -7.577156     -4.816987      2.914038
  C      -6.876970     -3.807125      2.049573
  S      -7.155634     -3.732768      0.401146
  C      -5.979181     -2.836763      2.602006
  O      -5.544379     -2.835410      3.815006
  C      -7.824200     -6.005927      5.120472
  C      -8.103672     -5.645831      6.445655
  C      -8.947952     -6.417395      7.244715
  C      -9.542826     -7.572767      6.738237
  C      -9.288273     -7.901597      5.412077
  F      -9.882255     -8.998804      4.879737
  C      -8.460593     -7.141292      4.594365
  C      -1.802956     -5.034718      6.087652
  C      -2.376235     -6.141599      6.989700
  C      -3.869109     -6.123331      7.075348
  S      -4.805191     -7.466528      7.092295
  C      -4.569503     -4.828602      7.341699
  O      -4.017257     -3.854528      7.855767
  C      -0.288474     -4.928600      6.168987
  C       0.310903     -3.694048      5.888748
  C       1.695657     -3.541846      5.959536
  C       2.512175     -4.619825      6.307879
  C       1.900037     -5.835431      6.586107
  F       2.670468     -6.896563      6.932868
  C       0.521904     -6.013369      6.528810
  H      -3.138543     -1.609929      2.868992
  H      -4.107356     -1.637831      0.509207
  H      -2.431876     -1.851757     -0.105331
  H      -3.668448      1.916417      1.539693
  H      -0.660208     -3.464063      0.625522
  H       1.775754     -3.313297      0.997335
  H       2.687935     -1.874183      2.837280
  H      -1.325451     -0.816808      3.980572
  H      -6.874906     -4.149860      4.834886
  H      -7.699413     -5.745645      2.337296
  H      -8.604499     -4.450983      3.091534
  H      -5.662811     -2.013034      1.941942
  H      -7.683606     -4.725400      6.853950
  H      -9.150328     -6.113479      8.272387
  H     -10.206924     -8.194047      7.338881
  H      -8.363825     -7.441083      3.550251
  H      -2.184424     -4.091010      6.478964
  H      -2.054693     -7.144618      6.679818
  H      -1.978823     -5.970957      8.007103
  H      -5.654526     -4.846531      7.129545
  H      -0.315576     -2.842195      5.621803
  H       2.146572     -2.570725      5.754022
  H       3.595780     -4.525415      6.376742
  H       0.112088     -6.992447      6.777368
  N      -3.506384     -2.923862      5.035810
  N      -3.331026     -2.071633      5.852870
  H      -3.742099     -2.328267      6.802013
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.797591115947
  N      -3.193007     -3.547609      2.137838
  C      -3.386800     -4.297457      0.896164
  C      -2.916660     -5.718025      1.128963
  N      -3.446452     -6.208805      2.427237
  C      -4.718499     -6.962137      2.294818
  C      -5.399290     -6.928619      3.649971
  N      -5.521427     -5.540980      4.076613
  Mo     -3.891540     -4.348056      3.814454
  N      -2.321833     -5.218841      4.679364
  C      -1.495056     -6.100590      3.848385
  C      -2.422292     -7.034113      3.114011
  H      -0.791583     -6.676402      4.464830
  H      -0.885937     -5.500988      3.148676
  H      -2.924619     -7.684787      3.839784
  H      -1.894647     -7.666867      2.382823
  H      -6.372586     -7.425096      3.592055
  H      -4.824933     -7.505358      4.403469
  H      -5.345843     -6.443845      1.555711
  H      -4.521782     -7.987655      1.939463
  H      -2.819698     -3.858484      0.065008
  H      -4.451279     -4.275387      0.598221
  H      -1.820951     -5.723216      1.191989
  H      -3.220259     -6.391793      0.313218
  C      -2.657311     -2.173359      2.047912
  C      -3.006629     -1.458192      0.702025
  C      -2.807039      0.018431      0.836634
  S      -1.460147      0.827534      0.393547
  C      -3.911222      0.794238      1.495838
  O      -4.908098      0.263312      1.955378
  C      -1.160382     -2.136718      2.300313
  C      -0.258840     -2.851092      1.498928
  C       1.113915     -2.750799      1.721414
  C       1.613206     -1.932587      2.737781
  C       0.701703     -1.235985      3.519631
  F       1.163015     -0.448771      4.524776
  C      -0.672501     -1.326434      3.328995
  C      -6.921986     -5.074859      4.291240
  C      -7.587160     -4.811919      2.923668
  C      -6.864329     -3.848552      2.024867
  S      -7.134534     -3.830706      0.373610
  C      -5.943818     -2.880449      2.544651
  O      -5.529728     -2.831264      3.764169
  C      -7.808744     -5.968852      5.151467
  C      -8.093120     -5.565401      6.463624
  C      -8.925719     -6.319617      7.290991
  C      -9.504502     -7.500597      6.826652
  C      -9.248798     -7.870818      5.511820
  F      -9.829116     -8.993121      5.018576
  C      -8.433423     -7.128113      4.665809
  C      -1.813026     -5.067034      6.068705
  C      -2.374461     -6.194310      6.954788
  C      -3.867827     -6.200777      7.036038
  S      -4.784458     -7.558123      7.000495
  C      -4.586877     -4.924533      7.337868
  O      -4.046005     -3.942584      7.847466
  C      -0.299730     -4.944301      6.156822
  C       0.283704     -3.695985      5.906196
  C       1.665748     -3.525760      5.989883
  C       2.495346     -4.599334      6.320026
  C       1.898853     -5.829285      6.568069
  F       2.681830     -6.886530      6.898104
  C       0.523910     -6.024920      6.498446
  H      -3.148259     -1.607083      2.850203
  H      -4.063243     -1.655361      0.462916
  H      -2.367026     -1.832274     -0.105537
  H      -3.751085      1.895607      1.516971
  H      -0.620348     -3.472036      0.678201
  H       1.809680     -3.304662      1.089902
  H       2.682386     -1.834524      2.924243
  H      -1.353862     -0.774078      3.979013
  H      -6.848759     -4.125123      4.824334
  H      -7.748781     -5.749488      2.371692
  H      -8.598774     -4.408957      3.109907
  H      -5.597513     -2.097110      1.850936
  H      -7.686878     -4.624074      6.837686
  H      -9.131409     -5.982157      8.307480
  H     -10.158115     -8.110441      7.450081
  H      -8.339920     -7.461419      3.631745
  H      -2.207692     -4.133897      6.471716
  H      -2.035057     -7.187576      6.633266
  H      -1.984123     -6.029244      7.975817
  H      -5.673843     -4.962143      7.137576
  H      -0.353135     -2.847407      5.653958
  H       2.103884     -2.543874      5.809074
  H       3.576998     -4.490851      6.398483
  H       0.126407     -7.014259      6.725320
  N      -3.510987     -2.939645      5.030117
  N      -3.352125     -2.093416      5.857462
  H      -3.768965     -2.361268      6.798625
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.890386653664
  N      -3.173417     -3.547792      2.111847
  C      -3.378924     -4.290303      0.870352
  C      -2.924377     -5.716396      1.102368
  N      -3.454434     -6.201972      2.404610
  C      -4.734940     -6.943595      2.274341
  C      -5.410738     -6.901975      3.631646
  N      -5.514053     -5.515857      4.066024
  Mo     -3.873743     -4.345112      3.794927
  N      -2.318882     -5.237928      4.660977
  C      -1.498746     -6.125582      3.828337
  C      -2.436296     -7.043081      3.084515
  H      -0.807123     -6.716577      4.443803
  H      -0.874586     -5.533679      3.135500
  H      -2.942251     -7.695574      3.806257
  H      -1.917416     -7.674740      2.346537
  H      -6.389796     -7.387919      3.573817
  H      -4.843683     -7.492621      4.381246
  H      -5.362033     -6.420598      1.537957
  H      -4.548625     -7.969976      1.917813
  H      -2.805206     -3.860632      0.038438
  H      -4.444312     -4.254720      0.573326
  H      -1.828557     -5.734322      1.161011
  H      -3.239090     -6.387245      0.288424
  C      -2.648118     -2.170817      2.029955
  C      -2.996361     -1.458317      0.683664
  C      -2.859919      0.021018      0.840356
  S      -1.544534      0.897642      0.432931
  C      -4.017005      0.729356      1.484649
  O      -4.983062      0.136323      1.934317
  C      -1.155183     -2.128060      2.303079
  C      -0.245355     -2.850398      1.517871
  C       1.125008     -2.749581      1.753121
  C       1.613641     -1.923417      2.769016
  C       0.694044     -1.222815      3.537124
  F       1.144318     -0.435411      4.547275
  C      -0.679059     -1.312812      3.331704
  C      -6.906932     -5.036374      4.282382
  C      -7.584062     -4.779778      2.915245
  C      -6.836753     -3.857385      1.991217
  S      -7.094005     -3.884828      0.338278
  C      -5.888589     -2.903916      2.486202
  O      -5.502868     -2.811099      3.711469
  C      -7.785541     -5.917272      5.162227
  C      -8.053422     -5.490017      6.471387
  C      -8.863154     -6.237383      7.327262
  C      -9.434272     -7.434632      6.895475
  C      -9.195694     -7.827567      5.584397
  F      -9.766373     -8.968254      5.124082
  C      -8.403499     -7.092504      4.709565
  C      -1.822334     -5.100322      6.054683
  C      -2.381837     -6.241729      6.929046
  C      -3.876359     -6.275562      7.003166
  S      -4.769848     -7.648895      6.910846
  C      -4.620923     -5.023645      7.335900
  O      -4.102146     -4.028838      7.841835
  C      -0.310279     -4.964917      6.161920
  C       0.256875     -3.704001      5.942423
  C       1.634745     -3.512860      6.053070
  C       2.475513     -4.578738      6.377255
  C       1.895250     -5.823153      6.594008
  F       2.689218     -6.872460      6.920691
  C       0.525418     -6.038070      6.497984
  H      -3.155438     -1.610200      2.826855
  H      -4.043130     -1.685640      0.429530
  H      -2.335603     -1.807229     -0.118207
  H      -3.901227      1.834428      1.555286
  H      -0.601577     -3.479266      0.700825
  H       1.826921     -3.309513      1.134054
  H       2.680711     -1.825788      2.967115
  H      -1.356315     -0.743867      3.973120
  H      -6.818378     -4.082066      4.804449
  H      -7.774981     -5.722775      2.381929
  H      -8.581628     -4.346196      3.103303
  H      -5.506232     -2.162678      1.763235
  H      -7.647879     -4.537981      6.818915
  H      -9.055917     -5.882891      8.340499
  H     -10.067898     -8.041668      7.541909
  H      -8.322324     -7.448186      3.682489
  H      -2.229895     -4.174483      6.462744
  H      -2.020996     -7.224279      6.599515
  H      -2.005834     -6.078769      7.955486
  H      -5.709292     -5.086792      7.137979
  H      -0.389960     -2.861313      5.697389
  H       2.058064     -2.519921      5.897543
  H       3.553788     -4.453934      6.476609
  H       0.140366     -7.037189      6.701790
  N      -3.506444     -2.949341      5.026928
  N      -3.354658     -2.100371      5.852766
  H      -3.765379     -2.362440      6.796261
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.891319092093
  N      -3.157225     -3.544968      2.098653
  C      -3.350235     -4.279825      0.848940
  C      -2.920787     -5.714276      1.078322
  N      -3.466334     -6.199367      2.373998
  C      -4.752128     -6.930422      2.235783
  C      -5.429834     -6.903975      3.594673
  N      -5.523473     -5.526357      4.054961
  Mo     -3.883885     -4.352176      3.769482
  N      -2.330969     -5.247993      4.633830
  C      -1.515047     -6.138370      3.801553
  C      -2.456317     -7.050000      3.054453
  H      -0.827267     -6.733641      4.417372
  H      -0.887225     -5.548259      3.110447
  H      -2.968708     -7.701393      3.772358
  H      -1.938971     -7.682250      2.315812
  H      -6.412417     -7.380653      3.527099
  H      -4.868268     -7.512641      4.335091
  H      -5.374154     -6.394469      1.504744
  H      -4.573162     -7.954282      1.867342
  H      -2.756057     -3.852532      0.030261
  H      -4.409494     -4.229025      0.533089
  H      -1.825854     -5.747842      1.146022
  H      -3.237717     -6.377086      0.258946
  C      -2.631693     -2.167605      2.032287
  C      -2.930743     -1.452959      0.674500
  C      -2.797146      0.027080      0.838297
  S      -1.455278      0.895722      0.508316
  C      -3.980916      0.741771      1.425761
  O      -4.978417      0.155790      1.810966
  C      -1.147942     -2.120842      2.347299
  C      -0.215011     -2.853914      1.600351
  C       1.147977     -2.740045      1.869377
  C       1.605139     -1.890803      2.880712
  C       0.662223     -1.180762      3.611182
  F       1.081992     -0.369066      4.614889
  C      -0.704207     -1.283692      3.372184
  C      -6.909690     -5.040138      4.292831
  C      -7.608664     -4.801417      2.935517
  C      -6.854109     -3.923790      1.977004
  S      -7.116060     -4.006123      0.327531
  C      -5.895489     -2.960426      2.439131
  O      -5.520243     -2.819725      3.662229
  C      -7.779446     -5.899590      5.203487
  C      -8.046501     -5.430094      6.498281
  C      -8.850483     -6.151712      7.381174
  C      -9.417221     -7.365431      6.991920
  C      -9.182298     -7.799517      5.693216
  F      -9.752275     -8.955531      5.271441
  C      -8.396705     -7.090089      4.791617
  C      -1.834530     -5.118962      6.027469
  C      -2.366393     -6.282617      6.888926
  C      -3.858735     -6.351235      6.965386
  S      -4.719351     -7.740739      6.853503
  C      -4.627662     -5.118154      7.315293
  O      -4.120991     -4.114069      7.812335
  C      -0.324097     -4.960521      6.128905
  C       0.224978     -3.687135      5.934851
  C       1.600676     -3.480342      6.042111
  C       2.458274     -4.541614      6.336433
  C       1.896219     -5.798217      6.526773
  F       2.706483     -6.844777      6.822364
  C       0.528381     -6.029315      6.435362
  H      -3.161711     -1.606875      2.814601
  H      -3.966518     -1.679280      0.378637
  H      -2.238537     -1.800678     -0.100848
  H      -3.862124      1.845939      1.503522
  H      -0.547471     -3.500450      0.786962
  H       1.869257     -3.307288      1.279823
  H       2.666207     -1.782030      3.103854
  H      -1.406366     -0.709264      3.979340
  H      -6.808416     -4.077328      4.796829
  H      -7.835295     -5.751315      2.429801
  H      -8.590164     -4.335720      3.133981
  H      -5.500572     -2.256243      1.688086
  H      -7.647544     -4.463334      6.810990
  H      -9.042568     -5.763705      8.382186
  H     -10.046121     -7.953361      7.660198
  H      -8.322514     -7.477999      3.775701
  H      -2.257509     -4.205756      6.448489
  H      -1.985158     -7.254512      6.550629
  H      -1.990469     -6.121091      7.915713
  H      -5.719620     -5.217272      7.160327
  H      -0.433689     -2.847270      5.712284
  H       2.010252     -2.478634      5.908446
  H       3.535336     -4.404429      6.432110
  H       0.159066     -7.038450      6.618275
  N      -3.539323     -2.969068      5.017681
  N      -3.408725     -2.122505      5.852644
  H      -3.840042     -2.389705      6.786762
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.892240640474
  N      -3.137233     -3.549390      2.078666
  C      -3.319554     -4.278864      0.823607
  C      -2.906959     -5.718618      1.050527
  N      -3.467247     -6.204092      2.339708
  C      -4.757081     -6.924762      2.191558
  C      -5.444357     -6.906161      3.546934
  N      -5.526109     -5.536275      4.033780
  Mo     -3.882775     -4.364837      3.742505
  N      -2.337436     -5.266243      4.607238
  C      -1.522071     -6.156763      3.776235
  C      -2.464827     -7.062575      3.022675
  H      -0.839547     -6.756214      4.393950
  H      -0.889137     -5.566351      3.090159
  H      -2.983785     -7.714838      3.735067
  H      -1.946182     -7.693741      2.283884
  H      -6.432428     -7.368072      3.462431
  H      -4.895486     -7.534638      4.280741
  H      -5.370827     -6.382473      1.458576
  H      -4.584163     -7.948414      1.818916
  H      -2.711895     -3.850773      0.015095
  H      -4.373664     -4.220483      0.493174
  H      -1.813058     -5.762369      1.126861
  H      -3.223121     -6.375163      0.226001
  C      -2.620402     -2.168588      2.023828
  C      -2.877170     -1.454763      0.656609
  C      -2.751787      0.026906      0.824323
  S      -1.395057      0.892732      0.555147
  C      -3.959599      0.747614      1.355383
  O      -4.983420      0.169642      1.677803
  C      -1.145622     -2.113098      2.375845
  C      -0.192517     -2.851329      1.660242
  C       1.163778     -2.720124      1.953450
  C       1.593684     -1.850512      2.959356
  C       0.630951     -1.139436      3.662367
  F       1.024565     -0.309517      4.661480
  C      -0.729549     -1.258051      3.398239
  C      -6.903693     -5.039211      4.295262
  C      -7.630978     -4.803811      2.954017
  C      -6.879689     -3.962033      1.963708
  S      -7.167105     -4.073188      0.322275
  C      -5.902302     -2.998189      2.394092
  O      -5.526669     -2.821746      3.609449
  C      -7.763102     -5.875681      5.236968
  C      -7.982967     -5.384445      6.532816
  C      -8.774086     -6.079445      7.448352
  C      -9.376155     -7.285989      7.091384
  C      -9.188090     -7.740634      5.791946
  F      -9.795032     -8.888950      5.401557
  C      -8.414543     -7.059138      4.858870
  C      -1.854740     -5.149569      6.003938
  C      -2.362940     -6.340702      6.844523
  C      -3.852548     -6.443343      6.927729
  S      -4.686274     -7.844231      6.768602
  C      -4.640650     -5.238845      7.331507
  O      -4.137718     -4.222176      7.802711
  C      -0.348165     -4.962352      6.113952
  C       0.176045     -3.671763      5.965593
  C       1.546461     -3.440522      6.087874
  C       2.424718     -4.493085      6.350284
  C       1.888174     -5.766882      6.493499
  F       2.719095     -6.805987      6.756664
  C       0.525433     -6.022925      6.388202
  H      -3.171431     -1.608866      2.792368
  H      -3.900492     -1.685869      0.322589
  H      -2.155446     -1.799134     -0.093005
  H      -3.841929      1.851932      1.430450
  H      -0.504079     -3.515366      0.852411
  H       1.901593     -3.290029      1.387315
  H       2.649345     -1.727903      3.200396
  H      -1.447862     -0.679791      3.981388
  H      -6.782555     -4.072674      4.787999
  H      -7.897423     -5.755002      2.471006
  H      -8.592522     -4.306214      3.173298
  H      -5.507001     -2.322705      1.619488
  H      -7.552192     -4.423198      6.819489
  H      -8.929069     -5.675405      8.449478
  H      -9.996830     -7.852642      7.785195
  H      -8.379356     -7.461141      3.846349
  H      -2.301565     -4.253505      6.438258
  H      -1.961027     -7.298221      6.489144
  H      -1.985715     -6.186858      7.872018
  H      -5.735475     -5.369284      7.227955
  H      -0.498504     -2.837659      5.768394
  H       1.935434     -2.426620      5.991909
  H       3.498173     -4.337047      6.456757
  H       0.177376     -7.045509      6.535630
  N      -3.571460     -2.997683      5.009990
  N      -3.458640     -2.147491      5.845425
  H      -3.898564     -2.410669      6.771642
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.893275569109
  N      -3.119085     -3.561511      2.070096
  C      -3.299556     -4.289385      0.813217
  C      -2.903187     -5.733028      1.039119
  N      -3.473866     -6.215527      2.324650
  C      -4.769451     -6.922881      2.173849
  C      -5.466973     -6.901409      3.525040
  N      -5.530790     -5.536873      4.032917
  Mo     -3.877721     -4.378008      3.734274
  N      -2.336694     -5.285168      4.590772
  C      -1.528305     -6.178554      3.757681
  C      -2.478069     -7.080755      3.009028
  H      -0.845917     -6.779034      4.374417
  H      -0.896451     -5.589595      3.069662
  H      -3.000835     -7.729141      3.722526
  H      -1.963244     -7.715764      2.270631
  H      -6.464815     -7.340929      3.422707
  H      -4.935662     -7.549444      4.254881
  H      -5.374588     -6.378700      1.435382
  H      -4.606882     -7.949475      1.804059
  H      -2.684358     -3.862312      0.009655
  H      -4.350082     -4.224885      0.474172
  H      -1.810186     -5.786964      1.118975
  H      -3.222492     -6.384815      0.212091
  C      -2.610741     -2.178587      2.019747
  C      -2.833509     -1.470769      0.643665
  C      -2.715331      0.012664      0.808203
  S      -1.350808      0.876198      0.575766
  C      -3.938443      0.740699      1.295056
  O      -4.975465      0.170439      1.586698
  C      -1.144939     -2.113270      2.404035
  C      -0.174208     -2.856152      1.717765
  C       1.175929     -2.706372      2.029633
  C       1.581813     -1.814987      3.026316
  C       0.601861     -1.103371      3.704448
  F       0.972580     -0.254236      4.695943
  C      -0.753287     -1.239873      3.421302
  C      -6.902768     -5.028148      4.297838
  C      -7.644025     -4.790422      2.965483
  C      -6.901343     -3.966354      1.956632
  S      -7.205835     -4.084749      0.322567
  C      -5.912389     -3.001655      2.370827
  O      -5.531505     -2.808995      3.576017
  C      -7.760201     -5.849459      5.253070
  C      -7.968292     -5.335462      6.542363
  C      -8.761033     -6.009616      7.472291
  C      -9.375520     -7.215859      7.136318
  C      -9.195295     -7.694045      5.843908
  F      -9.813881     -8.843517      5.475847
  C      -8.418907     -7.035221      4.896972
  C      -1.858474     -5.179995      5.985218
  C      -2.332321     -6.398714      6.807342
  C      -3.814698     -6.536783      6.909825
  S      -4.625287     -7.945675      6.704302
  C      -4.621281     -5.361316      7.358068
  O      -4.128308     -4.330791      7.805376
  C      -0.356124     -4.960809      6.093694
  C       0.137297     -3.653420      5.984883
  C       1.501838     -3.392583      6.112133
  C       2.406027     -4.430971      6.338991
  C       1.901238     -5.721668      6.441656
  F       2.758792     -6.747315      6.668851
  C       0.544559     -6.007683      6.331968
  H      -3.178958     -1.617997      2.775232
  H      -3.845897     -1.708401      0.280682
  H      -2.088637     -1.814240     -0.083749
  H      -3.815716      1.844016      1.375290
  H      -0.466366     -3.539080      0.918183
  H       1.928051     -3.278922      1.485388
  H       2.632491     -1.677067      3.280626
  H      -1.482870     -0.657243      3.985713
  H      -6.770333     -4.060817      4.786198
  H      -7.935953     -5.740316      2.495138
  H      -8.590745     -4.271695      3.200475
  H      -5.521544     -2.342967      1.580329
  H      -7.523285     -4.374461      6.807933
  H      -8.908746     -5.588604      8.467558
  H      -9.998720     -7.765340      7.841548
  H      -8.385226     -7.456900      3.892242
  H      -2.329294     -4.304414      6.436367
  H      -1.909921     -7.338836      6.429476
  H      -1.945329     -6.251540      7.832055
  H      -5.714406     -5.538667      7.338463
  H      -0.557710     -2.829435      5.815479
  H       1.864900     -2.366875      6.048051
  H       3.475650     -4.252434      6.448482
  H       0.223219     -7.043036      6.449205
  N      -3.606747     -3.024154      5.016115
  N      -3.506181     -2.163368      5.843672
  H      -3.946055     -2.414239      6.764503
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.894692627807
  N      -3.100828     -3.569752      2.052455
  C      -3.286658     -4.291443      0.793361
  C      -2.905727     -5.740289      1.013765
  N      -3.481926     -6.221211      2.297363
  C      -4.785548     -6.911020      2.144635
  C      -5.488695     -6.889884      3.493970
  N      -5.529374     -5.531763      4.022250
  Mo     -3.865339     -4.389723      3.717314
  N      -2.335047     -5.305444      4.566231
  C      -1.535491     -6.205455      3.731847
  C      -2.496146     -7.097676      2.984149
  H      -0.857423     -6.812052      4.346848
  H      -0.900315     -5.621118      3.043380
  H      -3.026571     -7.739334      3.698462
  H      -1.987790     -7.739147      2.246603
  H      -6.496624     -7.305475      3.376799
  H      -4.972932     -7.557852      4.217330
  H      -5.381725     -6.358635      1.404859
  H      -4.639132     -7.939833      1.773408
  H      -2.667762     -3.864315     -0.007349
  H      -4.335882     -4.218790      0.451637
  H      -1.813426     -5.807629      1.091725
  H      -3.233476     -6.383831      0.183538
  C      -2.600301     -2.186234      2.008204
  C      -2.802248     -1.481381      0.628126
  C      -2.695310      0.002412      0.792442
  S      -1.329703      0.871174      0.586719
  C      -3.929699      0.725916      1.255811
  O      -4.970511      0.153386      1.528459
  C      -1.141028     -2.115328      2.421328
  C      -0.158372     -2.865992      1.761230
  C       1.186497     -2.709138      2.091771
  C       1.575463     -1.803008      3.081273
  C       0.584195     -1.084445      3.735581
  F       0.939404     -0.221886      4.720832
  C      -0.766370     -1.228186      3.434407
  C      -6.889123     -5.007987      4.302655
  C      -7.653241     -4.768215      2.982285
  C      -6.920531     -3.968465      1.946110
  S      -7.240481     -4.110398      0.321845
  C      -5.916558     -2.998796      2.333689
  O      -5.529895     -2.784488      3.525258
  C      -7.730669     -5.818986      5.278771
  C      -7.915608     -5.288092      6.565196
  C      -8.696810     -5.948529      7.514621
  C      -9.319119     -7.156916      7.201777
  C      -9.155605     -7.654118      5.913964
  F      -9.779957     -8.808390      5.572243
  C      -8.390864     -7.010062      4.947545
  C      -1.872251     -5.207106      5.963533
  C      -2.327642     -6.448516      6.767250
  C      -3.806483     -6.624855      6.869880
  S      -4.590645     -8.041448      6.602414
  C      -4.637250     -5.483841      7.365093
  O      -4.167235     -4.440755      7.804197
  C      -0.375164     -4.959390      6.089142
  C       0.089695     -3.638748      6.017750
  C       1.446085     -3.349543      6.166093
  C       2.372166     -4.371870      6.376346
  C       1.896490     -5.675888      6.441281
  F       2.776298     -6.686522      6.650900
  C       0.547919     -5.990584      6.311218
  H      -3.182972     -1.627520      2.754827
  H      -3.806392     -1.725928      0.247783
  H      -2.041511     -1.820386     -0.085348
  H      -3.810153      1.829426      1.340115
  H      -0.436248     -3.561339      0.967321
  H       1.948014     -3.288007      1.567615
  H       2.621920     -1.658992      3.349243
  H      -1.504730     -0.638062      3.980005
  H      -6.740319     -4.040363      4.785693
  H      -7.977469     -5.715518      2.529039
  H      -8.581486     -4.224287      3.234859
  H      -5.525855     -2.365533      1.519600
  H      -7.458453     -4.326849      6.808962
  H      -8.829351     -5.515266      8.506847
  H      -9.934061     -7.695338      7.922593
  H      -8.363451     -7.449070      3.949838
  H      -2.366445     -4.349157      6.421494
  H      -1.882117     -7.371949      6.375602
  H      -1.945181     -6.305698      7.794447
  H      -5.726483     -5.689889      7.360352
  H      -0.621288     -2.826261      5.860354
  H       1.784976     -2.314058      6.130805
  H       3.436275     -4.171974      6.501417
  H       0.251531     -7.035979      6.402848
  N      -3.640456     -3.050718      5.010564
  N      -3.549263     -2.177521      5.828394
  H      -3.986558     -2.416909      6.744379
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.896290545496
  N      -3.075510     -3.586092      2.042533
  C      -3.266275     -4.303432      0.781833
  C      -2.895672     -5.756774      0.997762
  N      -3.477724     -6.237109      2.278707
  C      -4.789689     -6.907336      2.119974
  C      -5.504626     -6.881937      3.463222
  N      -5.520216     -5.528101      4.005239
  Mo     -3.842621     -4.410775      3.706842
  N      -2.324748     -5.332155      4.550908
  C      -1.533058     -6.243001      3.718288
  C      -2.504212     -7.124949      2.970892
  H      -0.859661     -6.855087      4.332769
  H      -0.893848     -5.665411      3.028605
  H      -3.044260     -7.756536      3.687269
  H      -2.002798     -7.776551      2.237174
  H      -6.519978     -7.272304      3.327652
  H      -5.010104     -7.566852      4.185458
  H      -5.373141     -6.344112      1.377670
  H      -4.660569     -7.938271      1.747794
  H      -2.645850     -3.877413     -0.018265
  H      -4.315046     -4.223472      0.438668
  H      -1.804163     -5.836216      1.074307
  H      -3.230018     -6.392286      0.163539
  C      -2.591012     -2.198484      2.003911
  C      -2.807016     -1.495833      0.626159
  C      -2.729277     -0.012800      0.790901
  S      -1.384284      0.886363      0.574697
  C      -3.976177      0.679411      1.262809
  O      -5.000164      0.080759      1.543967
  C      -1.134451     -2.113199      2.430395
  C      -0.142096     -2.861228      1.782607
  C       1.199426     -2.696859      2.124060
  C       1.574990     -1.784509      3.112426
  C       0.573958     -1.066735      3.753729
  F       0.916588     -0.197672      4.737686
  C      -0.773213     -1.218301      3.441966
  C      -6.866900     -4.981199      4.296793
  C      -7.650535     -4.737210      2.984675
  C      -6.927666     -3.956526      1.923166
  S      -7.258205     -4.117903      0.308824
  C      -5.914939     -2.974259      2.288842
  O      -5.523048     -2.754489      3.466485
  C      -7.702587     -5.777228      5.290560
  C      -7.859980     -5.237950      6.577679
  C      -8.640187     -5.881253      7.539341
  C      -9.285766     -7.080346      7.238666
  C      -9.144380     -7.587827      5.952243
  F      -9.789176     -8.735121      5.626799
  C      -8.382359     -6.960440      4.972932
  C      -1.875778     -5.235260      5.952997
  C      -2.312247     -6.492142      6.747328
  C      -3.785506     -6.701080      6.847829
  S      -4.546016     -8.122722      6.525085
  C      -4.642912     -5.595418      7.380359
  O      -4.206835     -4.532413      7.807040
  C      -0.384393     -4.963838      6.094768
  C       0.054364     -3.633791      6.047521
  C       1.403512     -3.319605      6.211341
  C       2.348328     -4.326500      6.412338
  C       1.898237     -5.640538      6.452505
  F       2.797175     -6.636490      6.651578
  C       0.557636     -5.980002      6.307633
  H      -3.184870     -1.648530      2.749483
  H      -3.809397     -1.757813      0.253629
  H      -2.043715     -1.820680     -0.091497
  H      -3.880900      1.785415      1.350259
  H      -0.408576     -3.561953      0.989822
  H       1.968076     -3.275501      1.610219
  H       2.618082     -1.634441      3.389865
  H      -1.519508     -0.629375      3.978776
  H      -6.696823     -4.014016      4.773518
  H      -8.000779     -5.681196      2.544763
  H      -8.564153     -4.174224      3.249233
  H      -5.526648     -2.357628      1.454773
  H      -7.375483     -4.287702      6.811970
  H      -8.751852     -5.443309      8.532132
  H      -9.900843     -7.605001      7.969491
  H      -8.368612     -7.405940      3.978269
  H      -2.390743     -4.391157      6.412945
  H      -1.846219     -7.400077      6.344452
  H      -1.933451     -6.351406      7.776264
  H      -5.726627     -5.832676      7.385087
  H      -0.670566     -2.833484      5.894697
  H       1.721532     -2.276878      6.193172
  H       3.407525     -4.108232      6.548349
  H       0.282518     -7.032472      6.383268
  N      -3.673058     -3.081023      5.003155
  N      -3.586838     -2.194874      5.809981
  H      -4.017215     -2.429047      6.725917
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.897754321048
  N      -3.057904     -3.596928      2.034109
  C      -3.247821     -4.309588      0.771049
  C      -2.888187     -5.766776      0.983661
  N      -3.476603     -6.247951      2.261060
  C      -4.795823     -6.901666      2.094637
  C      -5.522316     -6.872843      3.432143
  N      -5.514852     -5.524039      3.985819
  Mo     -3.826140     -4.429842      3.696155
  N      -2.319875     -5.357787      4.535836
  C      -1.534467     -6.278423      3.706410
  C      -2.514113     -7.148203      2.954596
  H      -0.868269     -6.898311      4.320972
  H      -0.888326     -5.707169      3.018093
  H      -3.062888     -7.773198      3.670269
  H      -2.019224     -7.806379      2.222190
  H      -6.543171     -7.242155      3.281204
  H      -5.047784     -7.573111      4.153412
  H      -5.367480     -6.327830      1.351090
  H      -4.679893     -7.933341      1.719970
  H      -2.621215     -3.887210     -0.026402
  H      -4.294661     -4.220966      0.422830
  H      -1.797649     -5.857070      1.061865
  H      -3.226038     -6.394577      0.144780
  C      -2.585103     -2.204131      2.002998
  C      -2.796603     -1.500388      0.624941
  C      -2.733293     -0.017896      0.790712
  S      -1.393779      0.894041      0.589909
  C      -3.993255      0.661274      1.243521
  O      -5.017044      0.051931      1.502771
  C      -1.132991     -2.108876      2.444193
  C      -0.133431     -2.857412      1.808670
  C       1.205056     -2.689158      2.160837
  C       1.569741     -1.771374      3.148033
  C       0.560996     -1.052297      3.776532
  F       0.893181     -0.178238      4.759877
  C      -0.782986     -1.207571      3.454030
  C      -6.847983     -4.956765      4.294690
  C      -7.654649     -4.714809      2.994586
  C      -6.943962     -3.959617      1.904740
  S      -7.285768     -4.158268      0.301532
  C      -5.923168     -2.961459      2.237769
  O      -5.521815     -2.724112      3.400264
  C      -7.675011     -5.738807      5.307370
  C      -7.811450     -5.189885      6.592912
  C      -8.584242     -5.821348      7.568244
  C      -9.240322     -7.018747      7.283621
  C      -9.114997     -7.538510      6.000575
  F      -9.766958     -8.686565      5.693445
  C      -8.361889     -6.922465      5.007349
  C      -1.883447     -5.262496      5.942439
  C      -2.303249     -6.531625      6.729511
  C      -3.772094     -6.768672      6.826119
  S      -4.508412     -8.192179      6.451549
  C      -4.650435     -5.694620      7.389847
  O      -4.245361     -4.613161      7.800149
  C      -0.397452     -4.968741      6.095690
  C       0.015352     -3.630301      6.074855
  C       1.357242     -3.293256      6.252632
  C       2.320406     -4.285588      6.439427
  C       1.895289     -5.608556      6.451651
  F       2.812122     -6.591117      6.636797
  C       0.562487     -5.970917      6.293663
  H      -3.191573     -1.659702      2.743002
  H      -3.794749     -1.769596      0.247410
  H      -2.026085     -1.819275     -0.087509
  H      -3.909353      1.767911      1.335713
  H      -0.392132     -3.562089      1.016875
  H       1.979139     -3.269362      1.657040
  H       2.609759     -1.618426      3.435142
  H      -1.536538     -0.619086      3.981808
  H      -6.658130     -3.988860      4.761678
  H      -8.030267     -5.657432      2.573438
  H      -8.554045     -4.133891      3.269179
  H      -5.540666     -2.370155      1.381219
  H      -7.312254     -4.244749      6.817552
  H      -8.680572     -5.376479      8.559553
  H      -9.850038     -7.534220      8.025445
  H      -8.358304     -7.377407      4.017210
  H      -2.416020     -4.428378      6.401571
  H      -1.820356     -7.427723      6.320669
  H      -1.928765     -6.390577      7.759917
  H      -5.725891     -5.966914      7.416597
  H      -0.723852     -2.841436      5.932223
  H       1.655333     -2.244379      6.256206
  H       3.374547     -4.050058      6.585659
  H       0.307492     -7.029525      6.349873
  N      -3.705197     -3.108526      4.993191
  N      -3.623390     -2.214125      5.794949
  H      -4.049934     -2.447528      6.711660
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.899483034434
  N      -3.047683     -3.607247      2.036738
  C      -3.233287     -4.318252      0.771364
  C      -2.876263     -5.778126      0.981723
  N      -3.469506     -6.263493      2.255233
  C      -4.793432     -6.905094      2.077727
  C      -5.534845     -6.869135      3.405960
  N      -5.507086     -5.522139      3.961226
  Mo     -3.809495     -4.452295      3.693040
  N      -2.312001     -5.381801      4.530484
  C      -1.530802     -6.312334      3.706759
  C      -2.516321     -7.173295      2.949483
  H      -0.870775     -6.938294      4.321619
  H      -0.878848     -5.746378      3.019304
  H      -3.073043     -7.792288      3.664399
  H      -2.026322     -7.837685      2.219426
  H      -6.558511     -7.222885      3.241095
  H      -5.081143     -7.578677      4.132004
  H      -5.352750     -6.322190      1.332021
  H      -4.684545     -7.936851      1.701428
  H      -2.602079     -3.899962     -0.025047
  H      -4.278520     -4.224495      0.418849
  H      -1.786240     -5.873028      1.062721
  H      -3.212932     -6.400298      0.137889
  C      -2.584954     -2.208416      2.012429
  C      -2.798645     -1.501987      0.634913
  C      -2.743018     -0.019937      0.800533
  S      -1.406544      0.899888      0.609209
  C      -4.010903      0.650311      1.241642
  O      -5.035019      0.032830      1.481724
  C      -1.134149     -2.104446      2.455308
  C      -0.132476     -2.850052      1.820030
  C       1.205818     -2.679772      2.173324
  C       1.567147     -1.761302      3.161359
  C       0.555311     -1.043987      3.787616
  F       0.883743     -0.168494      4.771618
  C      -0.787505     -1.201428      3.464332
  C      -6.828757     -4.935154      4.286056
  C      -7.659317     -4.695630      2.999279
  C      -6.973039     -3.953818      1.883920
  S      -7.333022     -4.185148      0.293076
  C      -5.954607     -2.928723      2.183003
  O      -5.534402     -2.686942      3.328975
  C      -7.651624     -5.706973      5.312142
  C      -7.773117     -5.160576      6.599521
  C      -8.544210     -5.787439      7.579110
  C      -9.210622     -6.980202      7.297909
  C      -9.095593     -7.501267      6.014799
  F      -9.753168     -8.647130      5.711822
  C      -8.346387     -6.888094      5.017074
  C      -1.883833     -5.282380      5.942940
  C      -2.291651     -6.551840      6.736481
  C      -3.758254     -6.802069      6.828699
  S      -4.479083     -8.224807      6.425932
  C      -4.648554     -5.743883      7.402941
  O      -4.264714     -4.646634      7.793195
  C      -0.401534     -4.973527      6.100643
  C      -0.004116     -3.631218      6.088947
  C       1.334580     -3.282181      6.270531
  C       2.307719     -4.266317      6.450898
  C       1.895844     -5.593465      6.453135
  F       2.821725     -6.569104      6.632502
  C       0.567312     -5.967984      6.291630
  H      -3.199894     -1.669533      2.749292
  H      -3.795761     -1.773889      0.258324
  H      -2.026835     -1.818896     -0.076589
  H      -3.934627      1.756794      1.341234
  H      -0.390553     -3.553887      1.027420
  H       1.981259     -3.258838      1.670350
  H       2.606096     -1.606699      3.451285
  H      -1.547078     -0.621164      3.991237
  H      -6.621357     -3.966952      4.744823
  H      -8.050602     -5.637993      2.592254
  H      -8.551496     -4.108547      3.284370
  H      -5.593756     -2.348691      1.309299
  H      -7.260170     -4.224595      6.830663
  H      -8.628974     -5.343974      8.572034
  H      -9.819053     -7.492286      8.043231
  H      -8.349840     -7.343730      4.027844
  H      -2.427548     -4.449848      6.393634
  H      -1.800579     -7.445337      6.332221
  H      -1.919513     -6.403396      7.766440
  H      -5.717790     -6.037962      7.445496
  H      -0.751752     -2.849798      5.950553
  H       1.623663     -2.230946      6.282204
  H       3.359318     -4.021334      6.599934
  H       0.321843     -7.028946      6.340739
  N      -3.739145     -3.132590      4.982639
  N      -3.653811     -2.232000      5.782700
  H      -4.077820     -2.469458      6.703195
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.902226995552
  N      -3.042000     -3.615394      2.042957
  C      -3.217435     -4.322625      0.773895
  C      -2.860464     -5.783616      0.981221
  N      -3.459162     -6.276412      2.249674
  C      -4.785888     -6.909671      2.057588
  C      -5.542181     -6.869859      3.376348
  N      -5.498779     -5.525646      3.934810
  Mo     -3.795599     -4.475948      3.691096
  N      -2.304577     -5.409084      4.526873
  C      -1.525550     -6.345790      3.708817
  C      -2.514022     -7.196526      2.940755
  H      -0.875049     -6.980404      4.325003
  H      -0.864379     -5.783534      3.026660
  H      -3.078613     -7.814189      3.650937
  H      -2.026718     -7.862291      2.210278
  H      -6.566793     -7.212527      3.198987
  H      -5.108564     -7.588804      4.106431
  H      -5.334375     -6.317935      1.311098
  H      -4.677849     -7.939408      1.676301
  H      -2.578233     -3.907558     -0.018474
  H      -4.259756     -4.224689      0.413950
  H      -1.770761     -5.878483      1.067767
  H      -3.191853     -6.401624      0.132165
  C      -2.589490     -2.209935      2.026894
  C      -2.789569     -1.499554      0.646759
  C      -2.734186     -0.016759      0.813030
  S      -1.391708      0.900064      0.648888
  C      -4.010111      0.658594      1.223878
  O      -5.044627      0.045212      1.428114
  C      -1.142284     -2.097879      2.473515
  C      -0.137573     -2.841974      1.840909
  C       1.199767     -2.667584      2.195748
  C       1.556485     -1.746111      3.183317
  C       0.541030     -1.031383      3.806203
  F       0.864350     -0.152849      4.790140
  C      -0.800523     -1.192204      3.481259
  C      -6.812301     -4.922221      4.274284
  C      -7.668576     -4.688991      3.003915
  C      -7.011286     -3.962940      1.863322
  S      -7.393837     -4.232343      0.285778
  C      -5.998372     -2.911267      2.123844
  O      -5.558539     -2.658596      3.254423
  C      -7.632873     -5.675754      5.318438
  C      -7.746509     -5.116178      6.599566
  C      -8.514460     -5.729450      7.590564
  C      -9.185852     -6.923758      7.327844
  C      -9.079112     -7.459587      6.050444
  F      -9.739813     -8.607591      5.762279
  C      -8.334515     -6.858651      5.042009
  C      -1.883847     -5.310493      5.943808
  C      -2.275468     -6.584292      6.737382
  C      -3.740446     -6.848946      6.822364
  S      -4.442294     -8.268247      6.386328
  C      -4.640025     -5.806234      7.407245
  O      -4.273715     -4.696651      7.777783
  C      -0.405889     -4.981443      6.101010
  C      -0.027364     -3.633957      6.101347
  C       1.307559     -3.270360      6.283792
  C       2.293615     -4.244172      6.451490
  C       1.898874     -5.576530      6.440732
  F       2.836770     -6.543210      6.608095
  C       0.574809     -5.966157      6.278777
  H      -3.215270     -1.675426      2.756835
  H      -3.781990     -1.769453      0.257511
  H      -2.009309     -1.818592     -0.054056
  H      -3.933041      1.764283      1.327992
  H      -0.395641     -3.547290      1.049552
  H       1.977491     -3.245552      1.695053
  H       2.594197     -1.588266      3.475794
  H      -1.566349     -0.619170      4.005951
  H      -6.588215     -3.951618      4.720349
  H      -8.075482     -5.632542      2.615357
  H      -8.552626     -4.095404      3.301047
  H      -5.663606     -2.343365      1.234344
  H      -7.230043     -4.181363      6.827026
  H      -8.592003     -5.273868      8.578500
  H      -9.791841     -7.425825      8.081984
  H      -8.347380     -7.325979      4.058806
  H      -2.440322     -4.482577      6.389245
  H      -1.775154     -7.474350      6.336733
  H      -1.905563     -6.429629      7.766898
  H      -5.700910     -6.124430      7.470812
  H      -0.786709     -2.861939      5.972619
  H       1.585670     -2.216460      6.306928
  H       3.342179     -3.986766      6.600816
  H       0.340724     -7.029951      6.317281
  N      -3.770461     -3.157426      4.975000
  N      -3.683353     -2.255645      5.780432
  H      -4.110311     -2.499029      6.702011
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.900277589358
  N      -3.032849     -3.603920      2.033366
  C      -3.201739     -4.335941      0.743716
  C      -2.847737     -5.812884      0.963203
  N      -3.455703     -6.307482      2.247043
  C      -4.801288     -6.945316      2.054030
  C      -5.577029     -6.890238      3.376296
  N      -5.531899     -5.515656      3.945539
  Mo     -3.799639     -4.448637      3.716218
  N      -2.283802     -5.408990      4.555460
  C      -1.495297     -6.377255      3.726390
  C      -2.497503     -7.234841      2.952103
  H      -0.848320     -7.012101      4.345887
  H      -0.831171     -5.822178      3.041191
  H      -3.065195     -7.847382      3.664495
  H      -2.010040     -7.905114      2.225721
  H      -6.603002     -7.228646      3.192352
  H      -5.152084     -7.607644      4.113006
  H      -5.343553     -6.354473      1.301983
  H      -4.695834     -7.977514      1.678469
  H      -2.557695     -3.926726     -0.047621
  H      -4.242070     -4.239314      0.377275
  H      -1.758534     -5.909070      1.055057
  H      -3.176902     -6.433714      0.115328
  C      -2.574852     -2.185624      2.005378
  C      -2.765893     -1.485365      0.619567
  C      -2.710829     -0.002395      0.776295
  S      -1.367542      0.913149      0.614038
  C      -3.989232      0.674905      1.175273
  O      -5.024833      0.063148      1.377868
  C      -1.132760     -2.076577      2.470064
  C      -0.126335     -2.826757      1.846620
  C       1.208401     -2.660221      2.210990
  C       1.562899     -1.740591      3.199622
  C       0.548201     -1.019140      3.815310
  F       0.874371     -0.144495      4.801422
  C      -0.794601     -1.169973      3.484209
  C      -6.868574     -4.914310      4.275896
  C      -7.729963     -4.661021      3.005650
  C      -7.099806     -3.901033      1.862293
  S      -7.505657     -4.156226      0.288807
  C      -6.096761     -2.830350      2.110877
  O      -5.635880     -2.583757      3.239957
  C      -7.678825     -5.692040      5.308915
  C      -7.797411     -5.150163      6.597420
  C      -8.556752     -5.785971      7.580969
  C      -9.213498     -6.984923      7.302898
  C      -9.100954     -7.502599      6.017981
  F      -9.747426     -8.655015      5.715623
  C      -8.364864     -6.879390      5.016915
  C      -1.844347     -5.315354      5.984422
  C      -2.249611     -6.583294      6.778020
  C      -3.720575     -6.825418      6.869269
  S      -4.427436     -8.238522      6.424795
  C      -4.610911     -5.776528      7.461387
  O      -4.232621     -4.672774      7.835715
  C      -0.362275     -4.994414      6.121806
  C       0.015321     -3.646191      6.113284
  C       1.350885     -3.278530      6.273868
  C       2.340694     -4.250664      6.429730
  C       1.948130     -5.584298      6.428938
  F       2.890825     -6.547825      6.584991
  C       0.622241     -5.977469      6.287546
  H      -3.205083     -1.645363      2.727653
  H      -3.756418     -1.757741      0.226672
  H      -1.981805     -1.809420     -0.074997
  H      -3.912378      1.781278      1.273630
  H      -0.381493     -3.531072      1.053573
  H       1.986491     -3.243082      1.716563
  H       2.599481     -1.588978      3.499334
  H      -1.556943     -0.590156      4.009697
  H      -6.656594     -3.945957      4.733119
  H      -8.129006     -5.602565      2.604472
  H      -8.617017     -4.080800      3.320234
  H      -5.784585     -2.250980      1.217944
  H      -7.291329     -4.212264      6.835075
  H      -8.638821     -5.344446      8.574954
  H      -9.812382     -7.504368      8.050898
  H      -8.371760     -7.333767      4.027180
  H      -2.387404     -4.483225      6.437091
  H      -1.765135     -7.479348      6.371625
  H      -1.871236     -6.437520      7.805923
  H      -5.675949     -6.084044      7.525948
  H      -0.747005     -2.876114      5.993231
  H       1.625257     -2.222227      6.288263
  H       3.391009     -3.991208      6.562263
  H       0.390799     -7.041583      6.332067
  N      -3.774882     -3.113923      5.000179
  N      -3.680646     -2.202275      5.804471
  H      -4.103047     -2.435833      6.723273
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.901028787873
  N      -3.015094     -3.604598      2.020007
  C      -3.175793     -4.326865      0.725365
  C      -2.841325     -5.808121      0.940674
  N      -3.459010     -6.303171      2.219726
  C      -4.810397     -6.927386      2.017631
  C      -5.589508     -6.880576      3.339841
  N      -5.528723     -5.516664      3.930801
  Mo     -3.793396     -4.459558      3.696644
  N      -2.288400     -5.433379      4.535323
  C      -1.505514     -6.406581      3.707457
  C      -2.511752     -7.246591      2.919655
  H      -0.872544     -7.054191      4.328300
  H      -0.827709     -5.856966      3.031184
  H      -3.087835     -7.860635      3.623959
  H      -2.028482     -7.914525      2.188485
  H      -6.617754     -7.206027      3.147755
  H      -5.177262     -7.615507      4.067491
  H      -5.346309     -6.322391      1.272466
  H      -4.712687     -7.955549      1.629504
  H      -2.515241     -3.923659     -0.055860
  H      -4.210166     -4.215203      0.345844
  H      -1.753801     -5.917487      1.037621
  H      -3.173098     -6.421207      0.088271
  C      -2.566887     -2.182496      2.001082
  C      -2.725618     -1.483283      0.609353
  C      -2.697832      0.000368      0.769608
  S      -1.361256      0.934322      0.669828
  C      -4.002491      0.659584      1.111847
  O      -5.039128      0.033873      1.258558
  C      -1.135423     -2.065390      2.493782
  C      -0.117609     -2.825125      1.900968
  C       1.210124     -2.650543      2.285620
  C       1.545470     -1.714547      3.265766
  C       0.518821     -0.986557      3.853037
  F       0.826158     -0.098188      4.833047
  C      -0.817880     -1.143511      3.500056
  C      -6.853410     -4.900549      4.282892
  C      -7.738877     -4.648294      3.029412
  C      -7.107588     -3.934383      1.858508
  S      -7.526678     -4.234743      0.296953
  C      -6.085640     -2.869433      2.067260
  O      -5.628767     -2.582787      3.188100
  C      -7.653908     -5.656215      5.340267
  C      -7.770282     -5.079117      6.613611
  C      -8.516164     -5.694100      7.620586
  C      -9.162638     -6.907059      7.381858
  C      -9.056190     -7.458068      6.110492
  F      -9.695124     -8.623388      5.843754
  C      -8.334141     -6.855822      5.086554
  C      -1.858536     -5.351597      5.966807
  C      -2.243798     -6.636749      6.744889
  C      -3.710715     -6.907849      6.828741
  S      -4.391325     -8.316455      6.331561
  C      -4.616269     -5.891192      7.451545
  O      -4.267551     -4.774519      7.813105
  C      -0.382401     -5.006901      6.112088
  C      -0.030202     -3.651817      6.133574
  C       1.297790     -3.263039      6.306488
  C       2.305160     -4.219892      6.443966
  C       1.937529     -5.560405      6.412634
  F       2.897274     -6.509846      6.551118
  C       0.619440     -5.975009      6.259194
  H      -3.216545     -1.644443      2.707664
  H      -3.698910     -1.768604      0.184392
  H      -1.914723     -1.796679     -0.058777
  H      -3.945817      1.766558      1.215646
  H      -0.360265     -3.543388      1.116446
  H       1.997670     -3.240241      1.814835
  H       2.576279     -1.556997      3.581808
  H      -1.592363     -0.557225      4.000926
  H      -6.621223     -3.930016      4.725441
  H      -8.176221     -5.584838      2.657780
  H      -8.600192     -4.034395      3.351465
  H      -5.764454     -2.331853      1.153168
  H      -7.273376     -4.129381      6.822604
  H      -8.595670     -5.224956      8.602031
  H      -9.750198     -7.411719      8.148724
  H      -8.350582     -7.336118      4.109414
  H      -2.418479     -4.534086      6.425712
  H      -1.740927     -7.519581      6.331958
  H      -1.871166     -6.492350      7.774986
  H      -5.667707     -6.236468      7.540353
  H      -0.806857     -2.893757      6.028135
  H       1.552754     -2.202430      6.345621
  H       3.349965     -3.943669      6.585746
  H       0.406991     -7.043786      6.281159
  N      -3.784151     -3.133704      4.987320
  N      -3.703619     -2.225169      5.799349
  H      -4.137670     -2.463178      6.710910
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.902991761755
  N      -3.002440     -3.612866      2.003872
  C      -3.156275     -4.328616      0.709300
  C      -2.830170     -5.810553      0.923265
  N      -3.456828     -6.304681      2.196432
  C      -4.812421     -6.912277      1.983008
  C      -5.601856     -6.867272      3.298848
  N      -5.522157     -5.514622      3.906144
  Mo     -3.779948     -4.476882      3.679211
  N      -2.290538     -5.460108      4.516994
  C      -1.513055     -6.437928      3.693387
  C      -2.523700     -7.261163      2.896214
  H      -0.893252     -7.095842      4.316418
  H      -0.823792     -5.893747      3.024783
  H      -3.109733     -7.872135      3.595084
  H      -2.044523     -7.930814      2.163951
  H      -6.633606     -7.173044      3.092303
  H      -5.207702     -7.616857      4.021633
  H      -5.335765     -6.296261      1.238054
  H      -4.725279     -7.939185      1.589242
  H      -2.487643     -3.926523     -0.065699
  H      -4.187025     -4.211529      0.321460
  H      -1.744018     -5.927686      1.025671
  H      -3.161262     -6.418416      0.066789
  C      -2.567264     -2.187370      1.994143
  C      -2.712355     -1.487351      0.601357
  C      -2.696039     -0.004284      0.762876
  S      -1.362634      0.937197      0.691617
  C      -4.011460      0.647214      1.076442
  O      -5.049507      0.016811      1.189867
  C      -1.142564     -2.062677      2.507801
  C      -0.117378     -2.825106      1.931295
  C       1.206029     -2.648424      2.329925
  C       1.529959     -1.707778      3.309303
  C       0.496297     -0.977250      3.881138
  F       0.792397     -0.083949      4.860241
  C      -0.836299     -1.135228      3.513425
  C      -6.826738     -4.880888      4.286357
  C      -7.737299     -4.622584      3.051939
  C      -7.114875     -3.941159      1.856474
  S      -7.553716     -4.268616      0.308648
  C      -6.076963     -2.878968      2.029964
  O      -5.610705     -2.572854      3.135920
  C      -7.611366     -5.621488      5.365291
  C      -7.715390     -5.023049      6.630030
  C      -8.446831     -5.624694      7.655492
  C      -9.088520     -6.845374      7.444515
  C      -8.991727     -7.418681      6.182187
  F      -9.624715     -8.593294      5.944103
  C      -8.285115     -6.830009      5.139829
  C      -1.878892     -5.377614      5.950701
  C      -2.253746     -6.674430      6.719913
  C      -3.716758     -6.974519      6.791457
  S      -4.373189     -8.373135      6.227675
  C      -4.641764     -5.994970      7.445264
  O      -4.332292     -4.862994      7.792367
  C      -0.409864     -5.012299      6.112739
  C      -0.081864     -3.651731      6.159652
  C       1.237650     -3.242484      6.348617
  C       2.260898     -4.183835      6.476463
  C       1.917155     -5.529884      6.418562
  F       2.892715     -6.464640      6.547077
  C       0.607725     -5.965253      6.249152
  H      -3.231643     -1.655329      2.691959
  H      -3.678969     -1.778232      0.165149
  H      -1.891155     -1.795718     -0.056512
  H      -3.961769      1.753840      1.187894
  H      -0.351535     -3.547931      1.148437
  H       1.998895     -3.240825      1.871611
  H       2.556956     -1.548969      3.636854
  H      -1.614919     -0.545009      4.003199
  H      -6.570002     -3.912059      4.718761
  H      -8.207445     -5.551887      2.703110
  H      -8.574394     -3.982714      3.387106
  H      -5.757262     -2.371621      1.097435
  H      -7.216586     -4.069864      6.817841
  H      -8.517618     -5.139782      8.629929
  H      -9.664354     -7.340273      8.226508
  H      -8.306782     -7.328085      4.171789
  H      -2.457176     -4.570358      6.405487
  H      -1.731598     -7.545428      6.306221
  H      -1.892045     -6.526097      7.753326
  H      -5.675235     -6.383671      7.564538
  H      -0.870984     -2.905619      6.060764
  H       1.473333     -2.178394      6.407674
  H       3.299732     -3.892016      6.630415
  H       0.414202     -7.037894      6.252089
  N      -3.797176     -3.157843      4.967625
  N      -3.727148     -2.247962      5.778823
  H      -4.163150     -2.483644      6.687252
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.906322208567
  N      -3.006187     -3.617140      2.009236
  C      -3.145959     -4.325097      0.716816
  C      -2.813439     -5.802737      0.930261
  N      -3.446435     -6.302240      2.194431
  C      -4.798882     -6.900683      1.959471
  C      -5.600873     -6.859902      3.261250
  N      -5.509060     -5.517725      3.867352
  Mo     -3.768673     -4.498931      3.669666
  N      -2.291828     -5.483710      4.512976
  C      -1.516508     -6.458241      3.698206
  C      -2.526577     -7.267692      2.888576
  H      -0.910909     -7.126998      4.323494
  H      -0.815580     -5.915776      3.040192
  H      -3.122111     -7.878253      3.579815
  H      -2.048456     -7.936003      2.154820
  H      -6.632202     -7.157714      3.044257
  H      -5.224263     -7.615849      3.986941
  H      -5.309384     -6.271579      1.217046
  H      -4.708189     -7.922580      1.555149
  H      -2.469388     -3.923452     -0.051814
  H      -4.173768     -4.207535      0.322170
  H      -1.727529     -5.914512      1.041896
  H      -3.134642     -6.410308      0.069903
  C      -2.581348     -2.190388      2.012632
  C      -2.717756     -1.483158      0.620381
  C      -2.698405      0.000306      0.787244
  S      -1.360020      0.936622      0.743724
  C      -4.018037      0.659087      1.070418
  O      -5.063749      0.035171      1.143247
  C      -1.158639     -2.064069      2.525063
  C      -0.133281     -2.826470      1.948187
  C       1.189615     -2.652250      2.349557
  C       1.512103     -1.714126      3.332870
  C       0.477550     -0.984073      3.902952
  F       0.771053     -0.091265      4.884400
  C      -0.853792     -1.138630      3.531546
  C      -6.796236     -4.870363      4.273071
  C      -7.732190     -4.620815      3.058799
  C      -7.130092     -3.967450      1.841015
  S      -7.584852     -4.342441      0.307942
  C      -6.098665     -2.888673      1.974435
  O      -5.616501     -2.568041      3.066772
  C      -7.571057     -5.592131      5.373039
  C      -7.685401     -4.970507      6.624024
  C      -8.404093     -5.563385      7.663854
  C      -9.023252     -6.800495      7.482030
  C      -8.918120     -7.398300      6.232016
  F      -9.526446     -8.590797      6.018320
  C      -8.225062     -6.817719      5.176321
  C      -1.893316     -5.396733      5.948454
  C      -2.266407     -6.690124      6.722734
  C      -3.731529     -6.992581      6.770778
  S      -4.378567     -8.379885      6.176696
  C      -4.661762     -6.013543      7.414432
  O      -4.356844     -4.877379      7.750514
  C      -0.428004     -5.021160      6.112782
  C      -0.107408     -3.659155      6.165826
  C       1.211306     -3.246323      6.353577
  C       2.238917     -4.184532      6.472765
  C       1.900848     -5.531590      6.407433
  F       2.879835     -6.464329      6.527622
  C       0.592586     -5.971493      6.239503
  H      -3.253454     -1.665368      2.706925
  H      -3.681743     -1.769207      0.175653
  H      -1.892517     -1.793375     -0.031003
  H      -3.965763      1.764348      1.190499
  H      -0.370587     -3.547054      1.164133
  H       1.982690     -3.244663      1.891584
  H       2.538232     -1.557486      3.664056
  H      -1.636260     -0.553808      4.019208
  H      -6.519633     -3.899197      4.688293
  H      -8.219953     -5.550177      2.734644
  H      -8.556610     -3.968536      3.401268
  H      -5.798574     -2.396194      1.030431
  H      -7.206427     -4.005534      6.800795
  H      -8.481320     -5.058370      8.627427
  H      -9.587695     -7.289994      8.275692
  H      -8.240512     -7.337614      4.219934
  H      -2.479568     -4.586960      6.390563
  H      -1.737996     -7.564948      6.325161
  H      -1.917533     -6.529953      7.758396
  H      -5.689485     -6.412665      7.544044
  H      -0.901589     -2.917064      6.073330
  H       1.445421     -2.182734      6.419260
  H       3.276730     -3.888483      6.625382
  H       0.400668     -7.044313      6.234596
  N      -3.812886     -3.178925      4.952162
  N      -3.742765     -2.273009      5.770710
  H      -4.188830     -2.520905      6.679239
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.908734983300
  N      -2.990656     -3.627094      2.005103
  C      -3.120167     -4.326672      0.713833
  C      -2.795377     -5.802973      0.925813
  N      -3.443995     -6.302545      2.177873
  C      -4.797511     -6.881120      1.922962
  C      -5.617743     -6.839636      3.211495
  N      -5.507640     -5.511047      3.830034
  Mo     -3.761956     -4.520083      3.653085
  N      -2.299959     -5.507388      4.500417
  C      -1.533198     -6.483890      3.689412
  C      -2.544227     -7.279663      2.873933
  H      -0.937610     -7.159390      4.316566
  H      -0.824665     -5.945866      3.036331
  H      -3.151459     -7.883473      3.561038
  H      -2.069485     -7.952486      2.141990
  H      -6.652001     -7.111311      2.971990
  H      -5.269742     -7.610833      3.935437
  H      -5.289484     -6.239540      1.178702
  H      -4.715276     -7.901162      1.512465
  H      -2.432891     -3.925570     -0.045570
  H      -4.142383     -4.202711      0.306983
  H      -1.711219     -5.919714      1.048229
  H      -3.110013     -6.406091      0.059752
  C      -2.576885     -2.200318      2.015880
  C      -2.707624     -1.495870      0.622228
  C      -2.703638     -0.012804      0.787479
  S      -1.373033      0.935457      0.764804
  C      -4.033561      0.633816      1.048798
  O      -5.076569      0.002560      1.091376
  C      -1.159633     -2.065142      2.541100
  C      -0.125010     -2.827235      1.980747
  C       1.193191     -2.643336      2.393628
  C       1.501012     -1.695698      3.372784
  C       0.456872     -0.966765      3.926738
  F       0.735601     -0.065948      4.905299
  C      -0.869392     -1.130984      3.542202
  C      -6.771309     -4.848891      4.265837
  C      -7.733963     -4.598309      3.074118
  C      -7.147425     -3.976215      1.833126
  S      -7.612450     -4.389734      0.315734
  C      -6.112136     -2.891217      1.929626
  O      -5.609506     -2.554272      3.001148
  C      -7.523922     -5.554976      5.389963
  C      -7.627152     -4.911257      6.630481
  C      -8.327444     -5.491363      7.689872
  C      -8.936045     -6.737963      7.538885
  C      -8.837445     -7.360052      6.300092
  F      -9.431518     -8.564974      6.118557
  C      -8.163369     -6.792787      5.225207
  C      -1.917592     -5.424629      5.936718
  C      -2.275820     -6.726248      6.704023
  C      -3.734507     -7.048526      6.740147
  S      -4.365655     -8.426513      6.107556
  C      -4.680037     -6.097610      7.402315
  O      -4.400165     -4.953013      7.732009
  C      -0.458723     -5.031800      6.113782
  C      -0.157443     -3.666411      6.190761
  C       1.155259     -3.238222      6.386840
  C       2.195616     -4.163883      6.491301
  C       1.876612     -5.514299      6.402963
  F       2.868987     -6.434613      6.507956
  C       0.574963     -5.969843      6.226073
  H      -3.260280     -1.681144      2.703621
  H      -3.666049     -1.791021      0.171480
  H      -1.874614     -1.800251     -0.022166
  H      -3.991406      1.737989      1.182930
  H      -0.351248     -3.556383      1.201403
  H       1.993589     -3.235891      1.948796
  H       2.522713     -1.531453      3.713804
  H      -1.661169     -0.548787      4.017370
  H      -6.471790     -3.878194      4.666136
  H      -8.248632     -5.521425      2.774883
  H      -8.534812     -3.923705      3.428934
  H      -5.830360     -2.419506      0.967976
  H      -7.150930     -3.941263      6.784743
  H      -8.396770     -4.969681      8.645123
  H      -9.485264     -7.217975      8.348869
  H      -8.176528     -7.334296      4.280861
  H      -2.520413     -4.626232      6.377377
  H      -1.731708     -7.590393      6.304395
  H      -1.935762     -6.565100      7.742262
  H      -5.697598     -6.519668      7.542053
  H      -0.961862     -2.934229      6.108648
  H       1.374192     -2.172622      6.468760
  H       3.229202     -3.856149      6.649529
  H       0.398146     -7.045070      6.203347
  N      -3.838762     -3.202471      4.929967
  N      -3.778072     -2.301118      5.754130
  H      -4.230113     -2.553851      6.660211
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.910877470534
  N      -3.006479     -3.630479      2.012703
  C      -3.124951     -4.329952      0.727417
  C      -2.774908     -5.797929      0.940721
  N      -3.425926     -6.304831      2.184845
  C      -4.772061     -6.881845      1.911515
  C      -5.607425     -6.836323      3.183063
  N      -5.495699     -5.512191      3.793304
  Mo     -3.751304     -4.536796      3.652232
  N      -2.297119     -5.517439      4.505369
  C      -1.528266     -6.488142      3.702206
  C      -2.533045     -7.281171      2.880055
  H      -0.939535     -7.166632      4.332607
  H      -0.813875     -5.949512      3.056205
  H      -3.144569     -7.886288      3.562183
  H      -2.053596     -7.952236      2.149495
  H      -6.640298     -7.099580      2.928585
  H      -5.275163     -7.607577      3.913753
  H      -5.252526     -6.240388      1.159777
  H      -4.683324     -7.902001      1.503150
  H      -2.443920     -3.918931     -0.032249
  H      -4.148989     -4.222346      0.320650
  H      -1.689864     -5.896137      1.071432
  H      -3.073221     -6.406857      0.072798
  C      -2.601352     -2.203188      2.030397
  C      -2.749793     -1.491798      0.641834
  C      -2.727751     -0.009136      0.810508
  S      -1.386996      0.924483      0.770937
  C      -4.046842      0.654492      1.084125
  O      -5.100074      0.040011      1.119219
  C      -1.178528     -2.065717      2.541291
  C      -0.146384     -2.817235      1.961781
  C       1.175267     -2.635560      2.365307
  C       1.490083     -1.699804      3.354113
  C       0.449167     -0.979907      3.925285
  F       0.733235     -0.088155      4.911023
  C      -0.879411     -1.142754      3.550321
  C      -6.751123     -4.849719      4.239918
  C      -7.725334     -4.609322      3.057417
  C      -7.155915     -3.983639      1.811794
  S      -7.613915     -4.418280      0.298488
  C      -6.140130     -2.877992      1.899141
  O      -5.615188     -2.551241      2.959505
  C      -7.493973     -5.546172      5.375859
  C      -7.615657     -4.880959      6.602443
  C      -8.309157     -5.454952      7.669782
  C      -8.891879     -6.716377      7.540454
  C      -8.774241     -7.360766      6.314627
  F      -9.341222     -8.581739      6.154404
  C      -8.106623     -6.800630      5.232252
  C      -1.925966     -5.422369      5.941752
  C      -2.297583     -6.712349      6.723946
  C      -3.759555     -7.025408      6.752638
  S      -4.399657     -8.387815      6.095751
  C      -4.698717     -6.071207      7.418993
  O      -4.414065     -4.924883      7.737484
  C      -0.465155     -5.041156      6.123732
  C      -0.147463     -3.679206      6.196441
  C       1.171322     -3.267870      6.390248
  C       2.199808     -4.206478      6.497146
  C       1.863844     -5.552621      6.413151
  F       2.844354     -6.485385      6.520523
  C       0.556584     -5.991942      6.237809
  H      -3.281424     -1.691347      2.726031
  H      -3.718757     -1.777333      0.207364
  H      -1.930949     -1.801791     -0.017663
  H      -3.987171      1.756188      1.231176
  H      -0.378236     -3.536575      1.175105
  H       1.972855     -3.220518      1.905605
  H       2.514358     -1.537593      3.688327
  H      -1.666102     -0.568322      4.041464
  H      -6.447036     -3.876243      4.629986
  H      -8.234402     -5.537597      2.764108
  H      -8.528616     -3.940947      3.418499
  H      -5.887107     -2.391428      0.936969
  H      -7.157802     -3.900106      6.743323
  H      -8.392587     -4.916774      8.614672
  H      -9.435193     -7.191706      8.357165
  H      -8.099014     -7.361424      4.299272
  H      -2.525607     -4.613330      6.367681
  H      -1.757393     -7.585482      6.338883
  H      -1.962862     -6.538018      7.761565
  H      -5.715416     -6.491591      7.571722
  H      -0.943004     -2.937440      6.111763
  H       1.405673     -2.205824      6.467810
  H       3.237314     -3.911214      6.653470
  H       0.365109     -7.064701      6.217057
  N      -3.852205     -3.216266      4.920435
  N      -3.789161     -2.315366      5.743371
  H      -4.239042     -2.566957      6.652656
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.912528006828
  N      -3.002561     -3.634717      2.015069
  C      -3.108563     -4.325912      0.730326
  C      -2.756372     -5.790142      0.940093
  N      -3.420668     -6.302352      2.171217
  C      -4.765181     -6.864542      1.876312
  C      -5.618564     -6.818023      3.133440
  N      -5.494518     -5.505117      3.752834
  Mo     -3.747473     -4.554015      3.639667
  N      -2.304807     -5.536941      4.497443
  C      -1.541993     -6.507399      3.697558
  C      -2.543993     -7.288131      2.865739
  H      -0.964517     -7.193412      4.330183
  H      -0.817781     -5.972659      3.059403
  H      -3.165389     -7.891266      3.540816
  H      -2.064281     -7.959462      2.135441
  H      -6.652306     -7.057365      2.856498
  H      -5.313173     -7.601856      3.862444
  H      -5.228594     -6.214469      1.121336
  H      -4.679595     -7.882921      1.463061
  H      -2.420565     -3.910218     -0.020542
  H      -4.128482     -4.218016      0.312803
  H      -1.672473     -5.884546      1.082667
  H      -3.042261     -6.397296      0.066654
  C      -2.602649     -2.209687      2.040936
  C      -2.750858     -1.497489      0.653145
  C      -2.739200     -0.015411      0.824221
  S      -1.403400      0.925895      0.805821
  C      -4.066820      0.641277      1.072629
  O      -5.119729      0.025429      1.067055
  C      -1.181989     -2.068619      2.557197
  C      -0.144428     -2.820383      1.987753
  C       1.174044     -2.634249      2.399562
  C       1.480239     -1.693794      3.386870
  C       0.433930     -0.973931      3.947985
  F       0.708714     -0.078273      4.932810
  C      -0.891273     -1.141630      3.563523
  C      -6.731989     -4.836277      4.225012
  C      -7.729412     -4.602286      3.062667
  C      -7.171457     -4.003400      1.800277
  S      -7.616064     -4.488852      0.299670
  C      -6.167869     -2.881815      1.858645
  O      -5.619173     -2.540956      2.899473
  C      -7.449904     -5.517229      5.384977
  C      -7.579644     -4.820454      6.592801
  C      -8.253218     -5.380468      7.680204
  C      -8.805210     -6.659134      7.590384
  C      -8.676554     -7.336330      6.383262
  F      -9.210819     -8.576492      6.262839
  C      -8.028526     -6.791595      5.281536
  C      -1.946337     -5.445008      5.933373
  C      -2.313548     -6.737939      6.713861
  C      -3.772594     -7.057675      6.727656
  S      -4.411123     -8.405081      6.040324
  C      -4.717913     -6.115614      7.402357
  O      -4.436571     -4.969495      7.724562
  C      -0.489154     -5.054843      6.124471
  C      -0.180169     -3.691427      6.207458
  C       1.135956     -3.273290      6.404946
  C       2.170145     -4.206137      6.505803
  C       1.842946     -5.553762      6.412231
  F       2.829463     -6.480650      6.514679
  C       0.538692     -5.999973      6.232470
  H      -3.287653     -1.702566      2.734822
  H      -3.717276     -1.788386      0.216765
  H      -1.928414     -1.801914     -0.004609
  H      -4.013153      1.740389      1.240597
  H      -0.369494     -3.544875      1.203896
  H       1.975938     -3.219636      1.947977
  H       2.501795     -1.528069      3.727665
  H      -1.684258     -0.569642      4.046569
  H      -6.414482     -3.860037      4.597230
  H      -8.256876     -5.527670      2.793716
  H      -8.514307     -3.916540      3.431632
  H      -5.941010     -2.405051      0.883920
  H      -7.142353     -3.826581      6.703459
  H      -8.343432     -4.818201      8.610322
  H      -9.331443     -7.124199      8.424004
  H      -8.004548     -7.380729      4.366630
  H      -2.554798     -4.641269      6.356555
  H      -1.764323     -7.607121      6.332808
  H      -1.988490     -6.560031      7.753724
  H      -5.732447     -6.541467      7.557365
  H      -0.980485     -2.954296      6.127236
  H       1.363460     -2.210356      6.490110
  H       3.205662     -3.905468      6.665031
  H       0.353821     -7.073648      6.204446
  N      -3.874341     -3.235174      4.905589
  N      -3.818439     -2.341235      5.735893
  H      -4.276898     -2.598433      6.642204
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.913920047379
  N      -3.013608     -3.637425      2.024039
  C      -3.108414     -4.326558      0.742409
  C      -2.736271     -5.783054      0.951179
  N      -3.406974     -6.303987      2.171909
  C      -4.745967     -6.862518      1.860203
  C      -5.614934     -6.809488      3.102380
  N      -5.489458     -5.499387      3.715675
  Mo     -3.740410     -4.568364      3.637269
  N      -2.304725     -5.549889      4.499951
  C      -1.542755     -6.517104      3.705581
  C      -2.538513     -7.291941      2.864962
  H      -0.975246     -7.208084      4.342041
  H      -0.809346     -5.984840      3.076038
  H      -3.165257     -7.897931      3.532728
  H      -2.053846     -7.959987      2.134769
  H      -6.647800     -7.037469      2.809627
  H      -5.325276     -7.593979      3.836449
  H      -5.197019     -6.215415      1.095347
  H      -4.656033     -7.882483      1.452090
  H      -2.424581     -3.899717     -0.005855
  H      -4.128544     -4.232124      0.321949
  H      -1.652428     -5.859848      1.104999
  H      -3.003342     -6.394903      0.074925
  C      -2.618130     -2.214168      2.055601
  C      -2.783999     -1.496442      0.673048
  C      -2.765744     -0.015057      0.849188
  S      -1.425903      0.920399      0.829442
  C      -4.089709      0.649235      1.098271
  O      -5.149325      0.046176      1.065830
  C      -1.193510     -2.070216      2.560322
  C      -0.155903     -2.813993      1.980357
  C       1.164004     -2.625728      2.386690
  C       1.472481     -1.691022      3.378923
  C       0.426747     -0.978260      3.949800
  F       0.702619     -0.087258      4.938465
  C      -0.899342     -1.148759      3.570210
  C      -6.719391     -4.832752      4.199444
  C      -7.729960     -4.608802      3.047679
  C      -7.180522     -4.016278      1.780829
  S      -7.591817     -4.541476      0.284565
  C      -6.202389     -2.872586      1.831172
  O      -5.628474     -2.535470      2.857218
  C      -7.420886     -5.503214      5.373560
  C      -7.572717     -4.779728      6.562719
  C      -8.236364     -5.330230      7.661078
  C      -8.755258     -6.624489      7.600381
  C      -8.603200     -7.328359      6.411008
  F      -9.103324     -8.585207      6.320553
  C      -7.963369     -6.795150      5.299167
  C      -1.955068     -5.451988      5.934048
  C      -2.331190     -6.737831      6.723466
  C      -3.791078     -7.050163      6.729839
  S      -4.442965     -8.379017      6.020572
  C      -4.729527     -6.106486      7.412868
  O      -4.435214     -4.964158      7.735872
  C      -0.496872     -5.068925      6.130659
  C      -0.177372     -3.707559      6.209320
  C       1.142191     -3.299523      6.405889
  C       2.168800     -4.240110      6.511225
  C       1.831243     -5.585302      6.422936
  F       2.810450     -6.519234      6.530153
  C       0.523739     -6.021565      6.243013
  H      -3.298239     -1.712938      2.757944
  H      -3.757613     -1.783899      0.250615
  H      -1.972069     -1.799778      0.001803
  H      -4.026002      1.743705      1.291707
  H      -0.381858     -3.534781      1.193454
  H       1.965603     -3.205152      1.926935
  H       2.495301     -1.523955      3.715301
  H      -1.690435     -0.582355      4.062058
  H      -6.399499     -3.852337      4.558499
  H      -8.259696     -5.536209      2.790302
  H      -8.509259     -3.919551      3.422054
  H      -6.009957     -2.380469      0.855845
  H      -7.159543     -3.773187      6.649267
  H      -8.343876     -4.748399      8.577207
  H      -9.272686     -7.082296      8.443452
  H      -7.913931     -7.406022      4.399794
  H      -2.561400     -4.642749      6.349503
  H      -1.783388     -7.612087      6.352067
  H      -2.011204     -6.550650      7.763044
  H      -5.747320     -6.523870      7.571560
  H      -0.971861     -2.964395      6.125519
  H       1.378635     -2.238438      6.486618
  H       3.206554     -3.946916      6.669849
  H       0.330253     -7.093833      6.218278
  N      -3.886440     -3.248986      4.900531
  N      -3.830323     -2.358382      5.732379
  H      -4.288571     -2.614911      6.639838
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.914979743975
  N      -3.018574     -3.640753      2.030425
  C      -3.100597     -4.326323      0.749155
  C      -2.715553     -5.777165      0.956681
  N      -3.397199     -6.306111      2.165683
  C      -4.733674     -6.855888      1.835600
  C      -5.619499     -6.796988      3.064057
  N      -5.488603     -5.491283      3.679706
  Mo     -3.734533     -4.582959      3.632195
  N      -2.306801     -5.568945      4.499252
  C      -1.547820     -6.536965      3.709377
  C      -2.539861     -7.301035      2.857671
  H      -0.994235     -7.235725      4.349908
  H      -0.801714     -6.010503      3.090003
  H      -3.174422     -7.908857      3.516619
  H      -2.052034     -7.966286      2.126847
  H      -6.651686     -7.008764      2.753690
  H      -5.348946     -7.586729      3.799382
  H      -5.169657     -6.208738      1.062212
  H      -4.643439     -7.876907      1.430283
  H      -2.416746     -3.889967      0.006501
  H      -4.118930     -4.240686      0.322161
  H      -1.632871     -5.840981      1.124672
  H      -2.963659     -6.391633      0.076570
  C      -2.627704     -2.218893      2.068119
  C      -2.804627     -1.497286      0.689177
  C      -2.790680     -0.016548      0.870007
  S      -1.452808      0.921700      0.861308
  C      -4.118500      0.647773      1.099706
  O      -5.179963      0.052171      1.024956
  C      -1.202246     -2.070383      2.569193
  C      -0.161417     -2.808675      1.987919
  C       1.157469     -2.616147      2.395330
  C       1.462485     -1.682841      3.389997
  C       0.414154     -0.975218      3.962207
  F       0.685812     -0.085260      4.952735
  C      -0.910937     -1.150329      3.580896
  C      -6.708338     -4.824205      4.179325
  C      -7.735093     -4.605693      3.041027
  C      -7.189685     -4.029987      1.766643
  S      -7.562763     -4.602305      0.278368
  C      -6.234358     -2.867001      1.803268
  O      -5.635378     -2.528025      2.812911
  C      -7.390512     -5.483228      5.369495
  C      -7.556423     -4.734285      6.541035
  C      -8.206832     -5.273167      7.652937
  C      -8.697078     -6.579713      7.623170
  C      -8.529536     -7.308817      6.450888
  F      -8.999445     -8.579137      6.392867
  C      -7.901362     -6.789088      5.326254
  C      -1.964390     -5.467310      5.931282
  C      -2.344029     -6.750449      6.725936
  C      -3.802971     -7.062024      6.723760
  S      -4.462915     -8.370792      5.985458
  C      -4.738995     -6.123082      7.418231
  O      -4.437265     -4.984228      7.745645
  C      -0.506622     -5.084669      6.133397
  C      -0.184209     -3.723569      6.207497
  C       1.135952     -3.317692      6.404631
  C       2.160293     -4.259921      6.515796
  C       1.820285     -5.604705      6.432520
  F       2.797484     -6.539779      6.546129
  C       0.512240     -6.038722      6.251282
  H      -3.306310     -1.723281      2.775532
  H      -3.780289     -1.787134      0.273117
  H      -1.996227     -1.794972      0.011037
  H      -4.054563      1.737765      1.317487
  H      -0.383578     -3.529613      1.200131
  H       1.961491     -3.191385      1.934524
  H       2.484715     -1.512699      3.726705
  H      -1.703180     -0.587355      4.074533
  H      -6.382437     -3.840502      4.523950
  H      -8.276241     -5.531026      2.800743
  H      -8.500235     -3.903786      3.421183
  H      -6.074633     -2.366458      0.825271
  H      -7.164381     -3.717376      6.600245
  H      -8.325794     -4.672783      8.555586
  H      -9.203011     -7.028712      8.477846
  H      -7.832879     -7.420281      4.442351
  H      -2.571743     -4.657070      6.342588
  H      -1.793334     -7.625726      6.361340
  H      -2.029831     -6.555370      7.765618
  H      -5.757354     -6.537855      7.581170
  H      -0.976938     -2.978987      6.119164
  H       1.374448     -2.256864      6.481484
  H       3.198343     -3.968183      6.675177
  H       0.316724     -7.110706      6.230329
  N      -3.897036     -3.264675      4.896036
  N      -3.844112     -2.378383      5.731150
  H      -4.305471     -2.634894      6.637216
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.915953319660
  N      -3.024136     -3.645345      2.041955
  C      -3.092621     -4.329831      0.760728
  C      -2.692323     -5.774364      0.969353
  N      -3.386436     -6.311481      2.166020
  C      -4.720034     -6.853524      1.817413
  C      -5.623194     -6.786999      3.031671
  N      -5.489523     -5.482874      3.646980
  Mo     -3.728872     -4.597030      3.632553
  N      -2.306738     -5.587515      4.504767
  C      -1.550946     -6.558240      3.719991
  C      -2.539910     -7.312705      2.858151
  H      -1.011677     -7.263992      4.365495
  H      -0.791994     -6.039145      3.110121
  H      -3.182415     -7.921806      3.508404
  H      -2.048664     -7.975671      2.127339
  H      -6.654033     -6.984969      2.704600
  H      -5.369518     -7.579167      3.769615
  H      -5.140303     -6.208630      1.033606
  H      -4.628857     -7.876541      1.417483
  H      -2.410451     -3.883074      0.022959
  H      -4.109370     -4.255624      0.328090
  H      -1.611541     -5.822683      1.154482
  H      -2.917988     -6.392913      0.085954
  C      -2.637639     -2.224582      2.083120
  C      -2.833250     -1.499539      0.708723
  C      -2.822530     -0.019219      0.893454
  S      -1.486220      0.921058      0.891463
  C      -4.151894      0.646087      1.113671
  O      -5.215406      0.060481      1.001775
  C      -1.209607     -2.069906      2.574102
  C      -0.165979     -2.798577      1.985841
  C       1.152864     -2.599149      2.389869
  C       1.455737     -1.668867      3.388000
  C       0.405210     -0.970296      3.967063
  F       0.674246     -0.083152      4.960520
  C      -0.919836     -1.152618      3.588407
  C      -6.703920     -4.818346      4.155847
  C      -7.741346     -4.605415      3.025500
  C      -7.195978     -4.038218      1.749452
  S      -7.517248     -4.651209      0.265947
  C      -6.269903     -2.853144      1.782389
  O      -5.644675     -2.520712      2.777072
  C      -7.372086     -5.469912      5.356433
  C      -7.548231     -4.703352      6.515327
  C      -8.190721     -5.233297      7.635912
  C      -8.661808     -6.547230      7.627176
  C      -8.482947     -7.293617      6.467226
  F      -8.931984     -8.572270      6.432429
  C      -7.861454     -6.784210      5.334265
  C      -1.966140     -5.479045      5.933618
  C      -2.351660     -6.755334      6.737887
  C      -3.810812     -7.058068      6.732609
  S      -4.488085     -8.347766      5.977786
  C      -4.737086     -6.114182      7.435591
  O      -4.415481     -4.983156      7.770673
  C      -0.506883     -5.101141      6.135394
  C      -0.177457     -3.741019      6.198406
  C       1.144668     -3.340052      6.391869
  C       2.164357     -4.286248      6.510846
  C       1.817932     -5.630027      6.438984
  F       2.790822     -6.568389      6.560348
  C       0.507694     -6.058939      6.261003
  H      -3.310979     -1.734870      2.799243
  H      -3.812806     -1.792187      0.303751
  H      -2.032004     -1.791362      0.019494
  H      -4.085622      1.730149      1.359187
  H      -0.384885     -3.518107      1.195922
  H       1.959090     -3.166871      1.923589
  H       2.478202     -1.493734      3.721513
  H      -1.712787     -0.595769      4.087702
  H      -6.376549     -3.831129      4.489025
  H      -8.287281     -5.530484      2.795624
  H      -8.497181     -3.895887      3.410095
  H      -6.148533     -2.331809      0.808860
  H      -7.171415     -3.679664      6.553559
  H      -8.318177     -4.620470      8.528990
  H      -9.160725     -6.989391      8.489477
  H      -7.777794     -7.429073      4.461625
  H      -2.569696     -4.664470      6.341306
  H      -1.803682     -7.635069      6.379914
  H      -2.038729     -6.551868      7.776107
  H      -5.761203     -6.514319      7.598960
  H      -0.966444     -2.993147      6.104005
  H       1.388013     -2.279716      6.460031
  H       3.203841     -3.998194      6.667592
  H       0.307255     -7.130191      6.248327
  N      -3.904022     -3.278926      4.897961
  N      -3.851391     -2.395710      5.734940
  H      -4.314034     -2.651063      6.640940
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.916744397913
  N      -3.025729     -3.650712      2.047322
  C      -3.077955     -4.334029      0.765042
  C      -2.668532     -5.774504      0.976383
  N      -3.377347     -6.317595      2.161133
  C      -4.710142     -6.849505      1.794042
  C      -5.630443     -6.775137      2.994985
  N      -5.490853     -5.473257      3.613969
  Mo     -3.722280     -4.611610      3.629324
  N      -2.308588     -5.611973      4.506813
  C      -1.556496     -6.588882      3.728481
  C      -2.543750     -7.328858      2.853190
  H      -1.036878     -7.304617      4.379544
  H      -0.780571     -6.080498      3.131072
  H      -3.196445     -7.938426      3.492944
  H      -2.050494     -7.989680      2.121628
  H      -6.659613     -6.957995      2.651826
  H      -5.394743     -7.571898      3.733480
  H      -5.113825     -6.205103      1.001406
  H      -4.620408     -7.874159      1.398077
  H      -2.392883     -3.880074      0.034525
  H      -4.091135     -4.267155      0.323041
  H      -1.590631     -5.812039      1.180150
  H      -2.873171     -6.395993      0.089821
  C      -2.647411     -2.228629      2.092640
  C      -2.853571     -1.501075      0.720924
  C      -2.851064     -0.021109      0.909042
  S      -1.518886      0.924804      0.921140
  C      -4.185200      0.642515      1.106836
  O      -5.246990      0.064131      0.951625
  C      -1.219818     -2.064306      2.581365
  C      -0.170528     -2.783523      1.991480
  C       1.146553     -2.575417      2.396503
  C       1.442803     -1.646333      3.397669
  C       0.387357     -0.957173      3.978782
  F       0.649460     -0.071082      4.974752
  C      -0.936236     -1.147869      3.598404
  C      -6.696663     -4.807488      4.136708
  C      -7.749010     -4.595349      3.018287
  C      -7.204333     -4.042620      1.737058
  S      -7.484745     -4.693872      0.262224
  C      -6.299375     -2.841661      1.758405
  O      -5.648296     -2.511938      2.737058
  C      -7.347944     -5.449442      5.350290
  C      -7.532793     -4.663530      6.495243
  C      -8.161753     -5.183436      7.628001
  C      -8.609268     -6.505552      7.645292
  C      -8.421040     -7.270786      6.498974
  F      -8.845608     -8.558138      6.491809
  C      -7.812671     -6.772460      5.354053
  C      -1.971387     -5.496436      5.933680
  C      -2.360611     -6.768717      6.745831
  C      -3.818840     -7.072576      6.733887
  S      -4.500084     -8.342199      5.948680
  C      -4.743995     -6.136190      7.450497
  O      -4.419744     -5.007305      7.788829
  C      -0.511669     -5.120120      6.137785
  C      -0.178923     -3.760318      6.193658
  C       1.143802     -3.361369      6.386829
  C       2.161097     -4.309182      6.512789
  C       1.811791     -5.652512      6.447925
  F       2.782417     -6.592128      6.576120
  C       0.500777     -6.079259      6.270074
  H      -3.320841     -1.745332      2.812820
  H      -3.832990     -1.798993      0.319361
  H      -2.053584     -1.785691      0.027133
  H      -4.122397      1.721866      1.373528
  H      -0.383062     -3.502680      1.199544
  H       1.957125     -3.135586      1.928592
  H       2.464119     -1.464878      3.731379
  H      -1.731020     -0.595369      4.099795
  H      -6.363496     -3.817955      4.457347
  H      -8.306177     -5.517035      2.802623
  H      -8.489429     -3.873279      3.409273
  H      -6.213582     -2.306969      0.787883
  H      -7.174262     -3.632663      6.508977
  H      -8.296704     -4.556691      8.510268
  H      -9.096542     -6.940285      8.517946
  H      -7.716247     -7.432039      4.493838
  H      -2.573748     -4.679251      6.337472
  H      -1.809765     -7.649735      6.395571
  H      -2.052449     -6.555255      7.783295
  H      -5.767504     -6.536772      7.616598
  H      -0.965913     -3.011017      6.093700
  H       1.389293     -2.301231      6.449722
  H       3.200976     -4.022550      6.669514
  H       0.298181     -7.150187      6.262327
  N      -3.907978     -3.294887      4.897187
  N      -3.858436     -2.414287      5.736355
  H      -4.324071     -2.667934      6.640067
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.917566577377
  N      -3.028233     -3.659103      2.066032
  C      -3.065594     -4.343769      0.782931
  C      -2.644442     -5.778764      0.998715
  N      -3.367866     -6.328568      2.171033
  C      -4.698339     -6.853612      1.787530
  C      -5.635105     -6.769047      2.975207
  N      -5.494521     -5.464923      3.590962
  Mo     -3.716973     -4.626512      3.639012
  N      -2.306163     -5.633190      4.521253
  C      -1.559222     -6.616972      3.748493
  C      -2.545578     -7.346782      2.864515
  H      -1.055217     -7.339233      4.405075
  H      -0.770166     -6.119199      3.159451
  H      -3.207150     -7.955233      3.496271
  H      -2.050566     -8.007064      2.133450
  H      -6.662141     -6.940854      2.617643
  H      -5.413862     -7.565290      3.717604
  H      -5.086558     -6.214095      0.983454
  H      -4.608528     -7.881422      1.399880
  H      -2.380766     -3.881145      0.057969
  H      -4.075989     -4.287068      0.334074
  H      -1.570117     -5.802375      1.222480
  H      -2.825676     -6.404497      0.110006
  C      -2.654968     -2.237131      2.110980
  C      -2.885294     -1.508912      0.743804
  C      -2.883545     -0.028865      0.932712
  S      -1.552327      0.918250      0.938849
  C      -4.216464      0.638360      1.128680
  O      -5.280432      0.071337      0.949956
  C      -1.224347     -2.062798      2.585478
  C      -0.170929     -2.766679      1.984886
  C       1.146002     -2.546280      2.383705
  C       1.438493     -1.620452      3.388912
  C       0.379457     -0.946049      3.980618
  F       0.637894     -0.063196      4.980061
  C      -0.944144     -1.149425      3.605823
  C      -6.701433     -4.803076      4.112835
  C      -7.756496     -4.594454      2.993826
  C      -7.205472     -4.038586      1.718883
  S      -7.417829     -4.714040      0.244260
  C      -6.336350     -2.814187      1.751873
  O      -5.657960     -2.502546      2.716992
  C      -7.348452     -5.442560      5.328600
  C      -7.535046     -4.650555      6.469604
  C      -8.166918     -5.164944      7.603044
  C      -8.615512     -6.486675      7.624442
  C      -8.424123     -7.257708      6.482365
  F      -8.848510     -8.545079      6.481650
  C      -7.811543     -6.765692      5.336926
  C      -1.960946     -5.505305      5.942788
  C      -2.353994     -6.766538      6.770999
  C      -3.812368     -7.060160      6.760051
  S      -4.511975     -8.317679      5.973241
  C      -4.728317     -6.112389      7.475823
  O      -4.379138     -4.995286      7.828488
  C      -0.497849     -5.134760      6.135265
  C      -0.157878     -3.775933      6.171210
  C       1.167701     -3.380543      6.350161
  C       2.181480     -4.331313      6.481481
  C       1.825652     -5.673839      6.436550
  F       2.793228     -6.615725      6.569408
  C       0.511299     -6.096670      6.273213
  H      -3.320994     -1.759616      2.841513
  H      -3.869935     -1.809878      0.357227
  H      -2.095838     -1.789608      0.036282
  H      -4.149162      1.712125      1.416494
  H      -0.378317     -3.483368      1.189416
  H       1.959992     -3.094187      1.907260
  H       2.460003     -1.429639      3.716869
  H      -1.740673     -0.606775      4.115219
  H      -6.371305     -3.810477      4.427513
  H      -8.310925     -5.517647      2.778131
  H      -8.493879     -3.871230      3.388069
  H      -6.292876     -2.245900      0.797061
  H      -7.178277     -3.618923      6.474077
  H      -8.304082     -4.534581      8.482397
  H      -9.105420     -6.916943      8.497811
  H      -7.709260     -7.428623      4.480026
  H      -2.555054     -4.681111      6.343960
  H      -1.807586     -7.653582      6.428905
  H      -2.043928     -6.541953      7.805304
  H      -5.761913     -6.490363      7.631531
  H      -0.941822     -3.024052      6.066696
  H       1.417542     -2.320503      6.398192
  H       3.223748     -4.047522      6.627144
  H       0.304415     -7.166844      6.279238
  N      -3.909829     -3.309372      4.909872
  N      -3.857999     -2.430468      5.749766
  H      -4.324326     -2.682188      6.654020
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.918262775689
  N      -3.026923     -3.665969      2.073273
  C      -3.046010     -4.351632      0.788805
  C      -2.620609     -5.784148      1.010590
  N      -3.360672     -6.337403      2.171400
  C      -4.690838     -6.853133      1.770750
  C      -5.643742     -6.758406      2.945859
  N      -5.498248     -5.453626      3.563624
  Mo     -3.711467     -4.639654      3.640439
  N      -2.309189     -5.658607      4.529555
  C      -1.567300     -6.652919      3.764957
  C      -2.552295     -7.366608      2.866414
  H      -1.086507     -7.385263      4.428258
  H      -0.759357     -6.169919      3.189388
  H      -3.225568     -7.973729      3.486971
  H      -2.055976     -8.025766      2.135110
  H      -6.668246     -6.917397      2.574139
  H      -5.439443     -7.557292      3.689588
  H      -5.062913     -6.215980      0.957476
  H      -4.603325     -7.883364      1.389120
  H      -2.355272     -3.884574      0.072514
  H      -4.051062     -4.299643      0.328086
  H      -1.550598     -5.800045      1.254790
  H      -2.781560     -6.412833      0.120030
  C      -2.663208     -2.241405      2.118437
  C      -2.905555     -1.513641      0.753089
  C      -2.908255     -0.033479      0.941984
  S      -1.578977      0.916143      0.958968
  C      -4.242740      0.635840      1.121174
  O      -5.305306      0.079116      0.906699
  C      -1.233078     -2.054534      2.589584
  C      -0.172936     -2.746461      1.986980
  C       1.141787     -2.513604      2.385619
  C       1.425977     -1.587878      3.393187
  C       0.360902     -0.925722      3.987707
  F       0.611231     -0.043282      4.989221
  C      -0.960907     -1.140867      3.612071
  C      -6.700031     -4.791217      4.094627
  C      -7.767296     -4.581502      2.984298
  C      -7.214347     -4.034427      1.707714
  S      -7.377253     -4.739025      0.241155
  C      -6.367722     -2.794994      1.733501
  O      -5.661031     -2.489605      2.680939
  C      -7.334186     -5.426632      5.318027
  C      -7.521905     -4.625514      6.453074
  C      -8.141837     -5.136070      7.594672
  C      -8.577229     -6.461986      7.629674
  C      -8.385208     -7.241202      6.493165
  F      -8.797025     -8.532471      6.507030
  C      -7.783956     -6.753721      5.339752
  C      -1.961338     -5.519654      5.948139
  C      -2.357476     -6.773230      6.789563
  C      -3.815093     -7.067511      6.774220
  S      -4.518167     -8.309009      5.964856
  C      -4.730403     -6.123943      7.498036
  O      -4.377567     -5.009965      7.855933
  C      -0.496297     -5.152890      6.136201
  C      -0.152389     -3.794699      6.165795
  C       1.174547     -3.401931      6.339776
  C       2.186245     -4.354760      6.472008
  C       1.826891     -5.696546      6.433148
  F       2.792527     -6.640149      6.566722
  C       0.510904     -6.116573      6.275086
  H      -3.329078     -1.769270      2.852507
  H      -3.890987     -1.818874      0.371798
  H      -2.119164     -1.790383      0.040465
  H      -4.176083      1.704561      1.427656
  H      -0.372343     -3.463099      1.189476
  H       1.961036     -3.051773      1.907075
  H       2.446003     -1.387765      3.720287
  H      -1.760331     -0.603314      4.122943
  H      -6.366971     -3.796794      4.400872
  H      -8.329437     -5.502009      2.777778
  H      -8.491621     -3.849209      3.385388
  H      -6.361973     -2.210019      0.787583
  H      -7.176743     -3.589970      6.442011
  H      -8.280367     -4.499801      8.469569
  H      -9.057618     -6.889408      8.509693
  H      -7.678354     -7.422116      4.487442
  H      -2.551025     -4.690676      6.345635
  H      -1.808800     -7.662734      6.457677
  H      -2.051132     -6.535361      7.821794
  H      -5.765234     -6.499442      7.650809
  H      -0.934514     -3.040961      6.060791
  H       1.426617     -2.342210      6.383793
  H       3.229616     -4.073059      6.613784
  H       0.301807     -7.186336      6.284724
  N      -3.910816     -3.323344      4.914661
  N      -3.861617     -2.445450      5.755529
  H      -4.331867     -2.694310      6.656764
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.919010122318
  N      -3.026959     -3.675306      2.089607
  C      -3.028744     -4.363897      0.803550
  C      -2.597408     -5.793573      1.032242
  N      -3.352556     -6.351124      2.182572
  C      -4.681737     -6.861539      1.768353
  C      -5.648701     -6.755623      2.932288
  N      -5.502620     -5.446110      3.546750
  Mo     -3.705449     -4.653995      3.652843
  N      -2.307248     -5.684200      4.546630
  C      -1.571228     -6.690000      3.789800
  C      -2.555763     -7.389631      2.879177
  H      -1.111932     -7.430794      4.459354
  H      -0.746455     -6.222121      3.225693
  H      -3.239504     -7.995139      3.489712
  H      -2.058481     -8.047840      2.147605
  H      -6.670331     -6.906484      2.549077
  H      -5.457340     -7.553146      3.679989
  H      -5.040577     -6.230858      0.944357
  H      -4.595111     -7.895371      1.396330
  H      -2.334609     -3.891480      0.094392
  H      -4.029304     -4.318322      0.333475
  H      -1.531972     -5.799806      1.296440
  H      -2.738039     -6.425799      0.140819
  C      -2.670753     -2.248522      2.132294
  C      -2.930055     -1.523002      0.769148
  C      -2.929598     -0.042004      0.953870
  S      -1.598271      0.904764      0.966786
  C      -4.261015      0.637400      1.118401
  O      -5.325147      0.095980      0.875466
  C      -1.239486     -2.049209      2.594432
  C      -0.173510     -2.724479      1.983383
  C       1.139767     -2.477590      2.378120
  C       1.417407     -1.554746      3.389989
  C       0.347251     -0.909337      3.993635
  F       0.591456     -0.029673      4.998698
  C      -0.973579     -1.138502      3.621624
  C      -6.707838     -4.786369      4.074006
  C      -7.778830     -4.575469      2.962569
  C      -7.223513     -4.016516      1.694082
  S      -7.329577     -4.724003      0.224384
  C      -6.407761     -2.759289      1.733137
  O      -5.669654     -2.475499      2.663532
  C      -7.342145     -5.422408      5.296036
  C      -7.520617     -4.622862      6.434301
  C      -8.145287     -5.131162      7.574202
  C      -8.595018     -6.452467      7.603691
  C      -8.411997     -7.229442      6.464109
  F      -8.839432     -8.515555      6.473420
  C      -7.805648     -6.744433      5.312223
  C      -1.945863     -5.526630      5.959128
  C      -2.341608     -6.766926      6.822737
  C      -3.798654     -7.060719      6.810568
  S      -4.508466     -8.293596      5.994518
  C      -4.711463     -6.115819      7.537286
  O      -4.350648     -5.006357      7.900669
  C      -0.477281     -5.164300      6.130965
  C      -0.128659     -3.806868      6.146180
  C       1.200854     -3.416537      6.304091
  C       2.211053     -4.371203      6.434249
  C       1.847419     -5.712193      6.409754
  F       2.811738     -6.657308      6.541139
  C       0.528562     -6.129551      6.268091
  H      -3.332757     -1.780899      2.872533
  H      -3.919242     -1.829621      0.398762
  H      -2.151834     -1.800273      0.047576
  H      -4.188450      1.702010      1.437899
  H      -0.365531     -3.438326      1.181638
  H       1.963592     -3.002253      1.892459
  H       2.436662     -1.343782      3.712763
  H      -1.774878     -0.609516      4.138927
  H      -6.378053     -3.790073      4.378784
  H      -8.335910     -5.497794      2.751268
  H      -8.500907     -3.846331      3.372642
  H      -6.447936     -2.138661      0.810972
  H      -7.166701     -3.590251      6.421835
  H      -8.277454     -4.497148      8.451755
  H      -9.080127     -6.877890      8.482073
  H      -7.708755     -7.408520      4.455439
  H      -2.526885     -4.689837      6.352642
  H      -1.792647     -7.660943      6.503607
  H      -2.034240     -6.510765      7.850050
  H      -5.749441     -6.484067      7.685463
  H      -0.909286     -3.051292      6.043262
  H       1.455550     -2.357016      6.338009
  H       3.256563     -4.091505      6.563653
  H       0.317304     -7.198786      6.286993
  N      -3.907710     -3.338494      4.931802
  N      -3.858022     -2.459767      5.771642
  H      -4.330789     -2.703675      6.671049
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.919688212826
  N      -3.021441     -3.679910      2.096346
  C      -3.005682     -4.369524      0.807365
  C      -2.578330     -5.800093      1.041819
  N      -3.350707     -6.358682      2.182187
  C      -4.680630     -6.860449      1.752279
  C      -5.659700     -6.748568      2.907286
  N      -5.510471     -5.436878      3.525933
  Mo     -3.704463     -4.661378      3.656522
  N      -2.314708     -5.706590      4.558361
  C      -1.585623     -6.727394      3.809855
  C      -2.568168     -7.409387      2.881984
  H      -1.152260     -7.478310      4.485852
  H      -0.741508     -6.277177      3.259893
  H      -3.264834     -8.012430      3.479860
  H      -2.069793     -8.066649      2.150364
  H      -6.678382     -6.890483      2.513566
  H      -5.482207     -7.548722      3.654620
  H      -5.026623     -6.229322      0.923200
  H      -4.597235     -7.895496      1.382849
  H      -2.302245     -3.896315      0.108245
  H      -4.000270     -4.322032      0.325307
  H      -1.517466     -5.805747      1.324403
  H      -2.704838     -6.432681      0.148632
  C      -2.670953     -2.250817      2.136100
  C      -2.933593     -1.529766      0.771443
  C      -2.945053     -0.048350      0.952179
  S      -1.620347      0.907169      0.989457
  C      -4.281827      0.627233      1.084485
  O      -5.337009      0.089553      0.798244
  C      -1.241391     -2.041940      2.602272
  C      -0.166752     -2.708952      1.997486
  C       1.142262     -2.449572      2.398189
  C       1.407147     -1.523602      3.410431
  C       0.328753     -0.887631      4.009530
  F       0.561229     -0.006445      5.015586
  C      -0.988343     -1.128409      3.630650
  C      -6.713463     -4.777743      4.058951
  C      -7.795237     -4.567613      2.953277
  C      -7.241314     -4.005326      1.686284
  S      -7.299881     -4.724379      0.220138
  C      -6.451663     -2.731065      1.719946
  O      -5.680298     -2.454941      2.627529
  C      -7.336651     -5.415166      5.286099
  C      -7.505012     -4.616598      6.427127
  C      -8.116023     -5.127168      7.573253
  C      -8.561681     -6.449737      7.606453
  C      -8.389994     -7.225100      6.464126
  F      -8.816125     -8.511529      6.476576
  C      -7.798194     -6.737603      5.305631
  C      -1.940799     -5.534990      5.967030
  C      -2.338956     -6.762072      6.850645
  C      -3.796642     -7.051243      6.836016
  S      -4.514662     -8.274382      6.013118
  C      -4.705650     -6.100906      7.560776
  O      -4.335844     -4.996571      7.930842
  C      -0.468871     -5.179481      6.125844
  C      -0.116924     -3.822922      6.146680
  C       1.214418     -3.436164      6.296641
  C       2.223661     -4.393713      6.412541
  C       1.856820     -5.733802      6.382136
  F       2.820162     -6.681770      6.499637
  C       0.535891     -6.147553      6.248623
  H      -3.335750     -1.784966      2.874984
  H      -3.918926     -1.844420      0.397998
  H      -2.151209     -1.802318      0.052324
  H      -4.219902      1.688056      1.418749
  H      -0.346878     -3.425357      1.195319
  H       1.973050     -2.967260      1.916926
  H       2.423207     -1.303400      3.737167
  H      -1.797501     -0.603623      4.140679
  H      -6.385381     -3.778943      4.358353
  H      -8.350785     -5.491008      2.743676
  H      -8.511598     -3.838834      3.373137
  H      -6.538512     -2.089255      0.815586
  H      -7.156698     -3.582168      6.407954
  H      -8.241267     -4.494266      8.452647
  H      -9.036460     -6.876931      8.489597
  H      -7.712605     -7.399145      4.445497
  H      -2.513011     -4.691127      6.357909
  H      -1.790005     -7.661094      6.545775
  H      -2.034064     -6.489267      7.874112
  H      -5.747866     -6.459856      7.700506
  H      -0.896480     -3.064689      6.056376
  H       1.470595     -2.377021      6.336309
  H       3.270762     -4.117171      6.535708
  H       0.323271     -7.216614      6.261578
  N      -3.909721     -3.346954      4.940202
  N      -3.865659     -2.467354      5.780505
  H      -4.350037     -2.709763      6.673203
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.920281166143
  N      -3.018440     -3.688669      2.104922
  C      -2.987270     -4.381422      0.813610
  C      -2.560966     -5.813132      1.053424
  N      -3.346791     -6.372788      2.186629
  C      -4.677484     -6.868869      1.746106
  C      -5.663972     -6.753594      2.895458
  N      -5.514196     -5.438399      3.516175
  Mo     -3.699714     -4.672778      3.666625
  N      -2.315691     -5.733510      4.570621
  C      -1.593720     -6.768733      3.830107
  C      -2.575912     -7.434410      2.887740
  H      -1.184871     -7.529367      4.510507
  H      -0.732990     -6.334522      3.292680
  H      -3.283595     -8.035803      3.474113
  H      -2.077051     -8.090229      2.155356
  H      -6.680299     -6.891692      2.495649
  H      -5.494600     -7.554485      3.643259
  H      -5.015746     -6.238083      0.913670
  H      -4.595983     -7.904895      1.378860
  H      -2.278107     -3.907173      0.121268
  H      -3.978226     -4.334684      0.324241
  H      -1.503783     -5.817595      1.350516
  H      -2.676567     -6.446004      0.159064
  C      -2.675961     -2.255196      2.143274
  C      -2.938139     -1.536538      0.777250
  C      -2.952038     -0.054298      0.953180
  S      -1.628482      0.902534      1.004137
  C      -4.288674      0.626401      1.056047
  O      -5.338097      0.096537      0.735927
  C      -1.249524     -2.035587      2.614319
  C      -0.166519     -2.689097      2.009781
  C       1.138641     -2.417879      2.415268
  C       1.391663     -1.494445      3.432600
  C       0.305470     -0.873111      4.033035
  F       0.526982      0.005697      5.043484
  C      -1.008322     -1.124965      3.649691
  C      -6.721269     -4.779307      4.041834
  C      -7.805662     -4.571499      2.932732
  C      -7.259470     -3.981803      1.675667
  S      -7.281878     -4.679633      0.198406
  C      -6.500115     -2.690187      1.724240
  O      -5.695180     -2.438222      2.610045
  C      -7.347544     -5.413208      5.269613
  C      -7.501888     -4.615551      6.413432
  C      -8.118681     -5.120212      7.559090
  C      -8.582203     -6.436652      7.589820
  C      -8.423032     -7.211569      6.445436
  F      -8.867797     -8.491603      6.455138
  C      -7.827545     -6.729095      5.286671
  C      -1.920754     -5.537879      5.972426
  C      -2.313838     -6.748124      6.884215
  C      -3.771289     -7.042650      6.877736
  S      -4.486638     -8.263156      6.049401
  C      -4.681834     -6.096107      7.605724
  O      -4.320809     -4.985267      7.963614
  C      -0.446052     -5.185964      6.112334
  C      -0.091521     -3.830104      6.137052
  C       1.242118     -3.446545      6.274371
  C       2.250989     -4.406337      6.374051
  C       1.881254     -5.745470      6.340315
  F       2.843879     -6.696059      6.442909
  C       0.558179     -6.156294      6.219301
  H      -3.344926     -1.792446      2.880361
  H      -3.921161     -1.853627      0.400035
  H      -2.153052     -1.808428      0.060586
  H      -4.229887      1.685574      1.395930
  H      -0.335715     -3.403450      1.203381
  H       1.975927     -2.924587      1.933545
  H       2.404853     -1.265223      3.762095
  H      -1.822986     -0.607492      4.158685
  H      -6.397749     -3.778014      4.339396
  H      -8.343585     -5.502189      2.710360
  H      -8.531220     -3.859634      3.364937
  H      -6.636648     -2.012731      0.853519
  H      -7.139704     -3.585790      6.394755
  H      -8.234520     -4.487861      8.440194
  H      -9.061757     -6.859400      8.472525
  H      -7.757699     -7.387770      4.422656
  H      -2.484535     -4.685212      6.356640
  H      -1.761971     -7.651189      6.597082
  H      -2.006904     -6.450677      7.899934
  H      -5.720060     -6.464209      7.752584
  H      -0.870481     -3.069686      6.060733
  H       1.500459     -2.388146      6.317403
  H       3.299817     -4.132353      6.487715
  H       0.344367     -7.225140      6.228963
  N      -3.904376     -3.360419      4.953938
  N      -3.865636     -2.476631      5.791324
  H      -4.359117     -2.714028      6.678032
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.920718333109
  N      -3.007493     -3.693043      2.110058
  C      -2.963289     -4.388040      0.817341
  C      -2.548141     -5.823403      1.061347
  N      -3.349597     -6.379570      2.186927
  C      -4.681741     -6.865448      1.734145
  C      -5.671064     -6.754350      2.882220
  N      -5.518964     -5.439227      3.510612
  Mo     -3.700157     -4.674836      3.674107
  N      -2.325636     -5.751805      4.582414
  C      -1.613933     -6.804360      3.850003
  C      -2.594646     -7.452777      2.892474
  H      -1.231026     -7.574126      4.535234
  H      -0.737325     -6.387321      3.324434
  H      -3.315063     -8.049172      3.468063
  H      -2.096215     -8.110350      2.161604
  H      -6.685985     -6.889824      2.479660
  H      -5.507530     -7.558791      3.626502
  H      -5.014273     -6.224989      0.906684
  H      -4.604159     -7.898824      1.358662
  H      -2.243063     -3.918474      0.133239
  H      -3.949483     -4.334749      0.319054
  H      -1.494133     -5.837109      1.369743
  H      -2.660333     -6.453014      0.164240
  C      -2.673332     -2.255471      2.143117
  C      -2.930821     -1.545247      0.772052
  C      -2.957061     -0.062393      0.939230
  S      -1.642193      0.906015      1.003959
  C      -4.299217      0.610470      1.011869
  O      -5.337547      0.072554      0.669108
  C      -1.251441     -2.026352      2.624732
  C      -0.158953     -2.671932      2.029479
  C       1.140888     -2.388814      2.444355
  C       1.378042     -1.462768      3.463090
  C       0.281942     -0.851057      4.055773
  F       0.489022      0.028923      5.068269
  C      -1.026608     -1.113442      3.662031
  C      -6.727260     -4.777560      4.031047
  C      -7.813518     -4.575152      2.920540
  C      -7.275329     -3.960175      1.672068
  S      -7.260357     -4.643726      0.187960
  C      -6.546251     -2.649371      1.726993
  O      -5.708543     -2.411459      2.587624
  C      -7.350891     -5.412716      5.260676
  C      -7.492505     -4.621707      6.410603
  C      -8.099250     -5.131296      7.559441
  C      -8.565770     -6.446614      7.587438
  C      -8.420164     -7.215138      6.437139
  F      -8.868708     -8.493834      6.443014
  C      -7.835248     -6.727161      5.275251
  C      -1.909086     -5.538910      5.978259
  C      -2.302226     -6.730602      6.914868
  C      -3.760886     -7.017242      6.910506
  S      -4.483320     -8.236917      6.088159
  C      -4.668884     -6.059503      7.625031
  O      -4.306365     -4.946590      7.976390
  C      -0.431131     -5.197357      6.101454
  C      -0.070864     -3.843779      6.146075
  C       1.265840     -3.467818      6.275614
  C       2.271632     -4.433202      6.347503
  C       1.895635     -5.770239      6.294715
  F       2.855171     -6.726586      6.371107
  C       0.569806     -6.173732      6.181197
  H      -3.350650     -1.792843      2.872845
  H      -3.908460     -1.870352      0.387580
  H      -2.138006     -1.815608      0.063109
  H      -4.254360      1.671915      1.346620
  H      -0.315015     -3.389137      1.222824
  H       1.985966     -2.889005      1.969516
  H       2.386701     -1.224570      3.799996
  H      -1.852724     -0.602784      4.159375
  H      -6.408537     -3.773771      4.326351
  H      -8.330660     -5.514156      2.684383
  H      -8.553721     -3.884119      3.360992
  H      -6.727692     -1.950117      0.882728
  H      -7.129482     -3.592102      6.395163
  H      -8.205770     -4.503380      8.444886
  H      -9.038432     -6.872963      8.472147
  H      -7.780327     -7.380697      4.405947
  H      -2.462571     -4.676981      6.356852
  H      -1.751582     -7.639715      6.644876
  H      -1.994886     -6.414438      7.924540
  H      -5.709464     -6.422664      7.767524
  H      -0.847485     -3.078985      6.092482
  H       1.528556     -2.411083      6.333575
  H       3.322813     -4.165698      6.454720
  H       0.351537     -7.241722      6.176697
  N      -3.903519     -3.363270      4.962888
  N      -3.875022     -2.475616      5.798696
  H      -4.384031     -2.714672      6.677652
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.920983547395
  N      -3.000194     -3.699338      2.110762
  C      -2.947437     -4.396765      0.819059
  C      -2.539488     -5.834988      1.066088
  N      -3.350305     -6.387266      2.186896
  C      -4.682850     -6.865608      1.727440
  C      -5.672045     -6.760026      2.875949
  N      -5.518405     -5.447626      3.510786
  Mo     -3.699409     -4.679595      3.677178
  N      -2.333063     -5.765611      4.586029
  C      -1.627617     -6.828005      3.861161
  C      -2.607310     -7.466576      2.896221
  H      -1.261447     -7.602472      4.550195
  H      -0.742163     -6.420800      3.342689
  H      -3.335654     -8.058076      3.466745
  H      -2.109317     -8.127481      2.168198
  H      -6.686549     -6.895044      2.472953
  H      -5.509846     -7.567569      3.616971
  H      -5.013244     -6.216471      0.906080
  H      -4.607642     -7.896069      1.343333
  H      -2.220024     -3.931404      0.139640
  H      -3.930533     -4.341041      0.314758
  H      -1.487032     -5.856387      1.379499
  H      -2.651724     -6.461727      0.166894
  C      -2.674747     -2.257865      2.143434
  C      -2.918296     -1.550697      0.768507
  C      -2.949281     -0.067538      0.933040
  S      -1.637429      0.903632      1.019392
  C      -4.293714      0.602041      0.991206
  O      -5.326235      0.060363      0.636622
  C      -1.259575     -2.021004      2.639837
  C      -0.159232     -2.660180      2.052308
  C       1.135923     -2.371837      2.478457
  C       1.359967     -1.446791      3.501008
  C       0.255980     -0.841684      4.085946
  F       0.450792      0.038345      5.101176
  C      -1.047873     -1.109027      3.681414
  C      -6.726894     -4.779762      4.022672
  C      -7.812482     -4.582376      2.911474
  C      -7.285486     -3.947765      1.668653
  S      -7.257788     -4.617200      0.178350
  C      -6.576796     -2.624324      1.727918
  O      -5.719940     -2.396302      2.571546
  C      -7.351932     -5.409618      5.255113
  C      -7.485537     -4.618749      6.405468
  C      -8.091215     -5.125670      7.556242
  C      -8.563152     -6.438991      7.586236
  C      -8.423408     -7.208491      6.435882
  F      -8.875669     -8.485895      6.443162
  C      -7.840271     -6.722699      5.272182
  C      -1.902371     -5.535916      5.976438
  C      -2.290616     -6.714954      6.932064
  C      -3.749239     -7.005304      6.935799
  S      -4.465671     -8.230676      6.117442
  C      -4.659519     -6.045618      7.643685
  O      -4.308779     -4.920929      7.967983
  C      -0.422993     -5.198044      6.087394
  C      -0.058542     -3.846273      6.144589
  C       1.281015     -3.476018      6.263339
  C       2.284682     -4.444889      6.311930
  C       1.903948     -5.780026      6.246985
  F       2.861404     -6.740343      6.299732
  C       0.575951     -6.178366      6.143779
  H      -3.363442     -1.797167      2.863646
  H      -3.890650     -1.877565      0.372500
  H      -2.116410     -1.820623      0.069752
  H      -4.256310      1.662960      1.328164
  H      -0.305664     -3.376547      1.243026
  H       1.987147     -2.866915      2.009269
  H       2.364565     -1.203826      3.846496
  H      -1.882007     -0.603592      4.170419
  H      -6.408704     -3.774695      4.315160
  H      -8.313644     -5.527332      2.664456
  H      -8.566609     -3.909104      3.355817
  H      -6.787914     -1.913065      0.901708
  H      -7.115948     -3.591435      6.392508
  H      -8.191656     -4.497151      8.441966
  H      -9.034666     -6.863444      8.472487
  H      -7.790232     -7.378061      4.403942
  H      -2.451604     -4.667239      6.346286
  H      -1.738150     -7.626488      6.674770
  H      -1.980980     -6.382747      7.935826
  H      -5.694544     -6.419338      7.801184
  H      -0.833182     -3.078443      6.108314
  H       1.548193     -2.421061      6.329726
  H       3.337863     -4.181808      6.409971
  H       0.354490     -7.245526      6.128809
  N      -3.904111     -3.367922      4.960831
  N      -3.887054     -2.475626      5.793368
  H      -4.406281     -2.712888      6.667139
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.921194301407
  N      -2.991905     -3.702866      2.113370
  C      -2.934934     -4.402602      0.825142
  C      -2.534255     -5.842851      1.073583
  N      -3.350534     -6.391302      2.190523
  C      -4.683404     -6.861122      1.728712
  C      -5.667060     -6.764055      2.881879
  N      -5.510813     -5.456504      3.522477
  Mo     -3.695223     -4.680919      3.684306
  N      -2.336064     -5.773676      4.589547
  C      -1.638754     -6.844261      3.870474
  C      -2.618829     -7.474425      2.902655
  H      -1.286631     -7.621486      4.563742
  H      -0.746780     -6.445452      3.356918
  H      -3.353060     -8.059203      3.472501
  H      -2.123678     -8.141207      2.178048
  H      -6.682640     -6.899811      2.482514
  H      -5.501911     -7.574428      3.618685
  H      -5.015965     -6.199787      0.917993
  H      -4.611611     -7.886848      1.331464
  H      -2.201133     -3.942564      0.148619
  H      -3.915050     -4.343859      0.315411
  H      -1.482094     -5.873690      1.386890
  H      -2.650372     -6.465485      0.171788
  C      -2.676943     -2.258294      2.139528
  C      -2.915395     -1.561117      0.758754
  C      -2.943043     -0.076640      0.912267
  S      -1.628956      0.893014      0.982237
  C      -4.286689      0.595324      0.961710
  O      -5.319775      0.048809      0.616129
  C      -1.265316     -2.013821      2.642142
  C      -0.160095     -2.646400      2.056759
  C       1.132653     -2.350068      2.485383
  C       1.348198     -1.423849      3.509064
  C       0.238813     -0.826539      4.092056
  F       0.425612      0.054707      5.108115
  C      -1.061911     -1.101515      3.683842
  C      -6.721063     -4.781181      4.022662
  C      -7.802710     -4.587225      2.911129
  C      -7.285617     -3.930153      1.677012
  S      -7.245277     -4.581852      0.178938
  C      -6.598559     -2.595212      1.747150
  O      -5.725686     -2.375728      2.575846
  C      -7.351307     -5.409105      5.254274
  C      -7.485872     -4.621256      6.405923
  C      -8.096987     -5.129206      7.553552
  C      -8.573290     -6.441005      7.579049
  C      -8.431758     -7.208156      6.427375
  F      -8.887323     -8.484417      6.429598
  C      -7.843475     -6.720936      5.266856
  C      -1.895799     -5.537509      5.976335
  C      -2.281671     -6.711201      6.940032
  C      -3.740496     -6.998901      6.946720
  S      -4.459611     -8.227036      6.133421
  C      -4.651868     -6.034422      7.643872
  O      -4.311223     -4.898437      7.940429
  C      -0.416094     -5.202993      6.083071
  C      -0.050579     -3.853707      6.174263
  C       1.290336     -3.487375      6.294075
  C       2.293478     -4.457454      6.308467
  C       1.911412     -5.790446      6.209934
  F       2.868905     -6.752036      6.228108
  C       0.582768     -6.185358      6.106476
  H      -3.373652     -1.796532      2.851267
  H      -3.887785     -1.888792      0.363030
  H      -2.112140     -1.838607      0.064634
  H      -4.248353      1.662083      1.279280
  H      -0.301039     -3.363467      1.247002
  H       1.987787     -2.839544      2.017501
  H       2.350224     -1.173800      3.856913
  H      -1.902363     -0.602860      4.168016
  H      -6.402097     -3.776277      4.315353
  H      -8.287114     -5.537235      2.649279
  H      -8.573634     -3.934515      3.357216
  H      -6.838224     -1.872737      0.939342
  H      -7.112797     -3.595201      6.400456
  H      -8.197876     -4.502226      8.440305
  H      -9.049172     -6.866058      8.462694
  H      -7.792087     -7.375661      4.398209
  H      -2.443996     -4.666534      6.342861
  H      -1.728901     -7.623512      6.686367
  H      -1.969984     -6.373892      7.941441
  H      -5.682065     -6.414208      7.817211
  H      -0.825256     -3.084984      6.164041
  H       1.558620     -2.434773      6.386182
  H       3.347618     -4.197761      6.405430
  H       0.359990     -7.251474      6.065141
  N      -3.897668     -3.369298      4.963887
  N      -3.892001     -2.472905      5.793106
  H      -4.416942     -2.712160      6.665508
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.921311790849
  N      -2.990856     -3.708771      2.113943
  C      -2.929466     -4.408600      0.827917
  C      -2.531139     -5.849092      1.076873
  N      -3.350171     -6.397253      2.190340
  C      -4.682568     -6.862604      1.726212
  C      -5.665835     -6.767152      2.878888
  N      -5.507888     -5.462597      3.520386
  Mo     -3.695367     -4.686632      3.683016
  N      -2.342122     -5.780564      4.588188
  C      -1.646324     -6.853126      3.873864
  C      -2.624016     -7.480821      2.903622
  H      -1.301165     -7.630739      4.570172
  H      -0.750674     -6.457687      3.364184
  H      -3.360302     -8.063806      3.472428
  H      -2.128122     -8.149837      2.181467
  H      -6.681484     -6.902581      2.479815
  H      -5.500383     -7.578439      3.614652
  H      -5.014311     -6.196188      0.919372
  H      -4.612570     -7.886457      1.323674
  H      -2.191969     -3.950365      0.154182
  H      -3.907046     -4.350107      0.313016
  H      -1.479392     -5.882299      1.391294
  H      -2.646514     -6.469838      0.173537
  C      -2.678194     -2.264417      2.144090
  C      -2.909340     -1.566319      0.762817
  C      -2.942229     -0.082163      0.918984
  S      -1.631311      0.890555      1.003057
  C      -4.289021      0.583567      0.965698
  O      -5.318240      0.033153      0.614848
  C      -1.270893     -2.019188      2.657403
  C      -0.161671     -2.649258      2.076259
  C       1.128154     -2.356873      2.516011
  C       1.337027     -1.436067      3.545962
  C       0.223973     -0.840318      4.123461
  F       0.404108      0.036649      5.144645
  C      -1.074048     -1.112613      3.705277
  C      -6.715517     -4.780537      4.016038
  C      -7.795438     -4.589618      2.904921
  C      -7.281864     -3.925135      1.673159
  S      -7.227169     -4.576212      0.175316
  C      -6.608578     -2.583865      1.747185
  O      -5.730112     -2.366019      2.569482
  C      -7.345531     -5.403728      5.250771
  C      -7.477553     -4.613791      6.400847
  C      -8.084411     -5.120552      7.551461
  C      -8.560049     -6.432501      7.580772
  C      -8.421191     -7.201603      6.430049
  F      -8.875338     -8.478396      6.435951
  C      -7.836105     -6.716141      5.267168
  C      -1.896493     -5.532817      5.970999
  C      -2.281525     -6.698213      6.945222
  C      -3.740491     -6.986808      6.953526
  S      -4.457891     -8.222277      6.149803
  C      -4.653613     -6.014743      7.637881
  O      -4.316061     -4.872041      7.911167
  C      -0.416449     -5.197823      6.070416
  C      -0.050785     -3.848893      6.163352
  C       1.291135     -3.482430      6.272252
  C       2.294787     -4.451932      6.274305
  C       1.912382     -5.784744      6.174256
  F       2.870598     -6.745902      6.178279
  C       0.583256     -6.179864      6.081026
  H      -3.381844     -1.805222      2.850494
  H      -3.879186     -1.895437      0.362078
  H      -2.101680     -1.840894      0.072882
  H      -4.257503      1.648274      1.290958
  H      -0.298103     -3.361521      1.261573
  H       1.986161     -2.844596      2.051590
  H       2.336599     -1.188465      3.902527
  H      -1.917747     -0.616793      4.187126
  H      -6.392390     -3.775998      4.305572
  H      -8.275336     -5.540699      2.638113
  H      -8.573281     -3.944296      3.350091
  H      -6.864105     -1.856643      0.948127
  H      -7.104764     -3.587635      6.394513
  H      -8.182697     -4.491886      8.437316
  H      -9.033121     -6.856353      8.466499
  H      -7.784079     -7.373695      4.400881
  H      -2.442632     -4.657509      6.329720
  H      -1.728732     -7.612748      6.699888
  H      -1.970171     -6.352367      7.943888
  H      -5.682450     -6.394241      7.820700
  H      -0.825555     -3.080241      6.160847
  H       1.560058     -2.430019      6.364873
  H       3.349682     -4.192099      6.362151
  H       0.360667     -7.245733      6.035666
  N      -3.901075     -3.373090      4.955518
  N      -3.905032     -2.474003      5.781215
  H      -4.436134     -2.710689      6.651506
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.921391792317
  N      -2.995293     -3.710761      2.113272
  C      -2.933426     -4.410944      0.829024
  C      -2.532535     -5.850182      1.077712
  N      -3.349618     -6.400395      2.190258
  C      -4.681841     -6.865225      1.728012
  C      -5.664020     -6.768959      2.881251
  N      -5.505160     -5.465584      3.522176
  Mo     -3.694148     -4.690341      3.682168
  N      -2.341115     -5.783017      4.585109
  C      -1.645729     -6.854695      3.871544
  C      -2.622887     -7.482584      2.902045
  H      -1.301778     -7.631762      4.569103
  H      -0.749133     -6.459897      3.363089
  H      -3.358009     -8.066471      3.471465
  H      -2.126724     -8.151519      2.179920
  H      -6.680156     -6.903234      2.482698
  H      -5.497924     -7.580340      3.616630
  H      -5.014729     -6.198985      0.921497
  H      -4.612927     -7.889031      1.325165
  H      -2.196527     -3.951897      0.155134
  H      -3.910266     -4.354415      0.312511
  H      -1.480444     -5.881030      1.391372
  H      -2.646479     -6.471031      0.174190
  C      -2.682125     -2.267259      2.142361
  C      -2.915276     -1.569319      0.761414
  C      -2.938029     -0.084675      0.917148
  S      -1.619781      0.877284      1.005917
  C      -4.279624      0.591724      0.963677
  O      -5.312088      0.053589      0.603909
  C      -1.273859     -2.022578      2.653084
  C      -0.165103     -2.651349      2.069146
  C       1.125158     -2.358980      2.507193
  C       1.335201     -1.439779      3.538416
  C       0.222816     -0.845712      4.118769
  F       0.403916      0.028799      5.141743
  C      -1.075655     -1.117897      3.701562
  C      -6.712098     -4.781258      4.016024
  C      -7.791519     -4.589628      2.906098
  C      -7.276206     -3.922553      1.676912
  S      -7.212722     -4.570312      0.178062
  C      -6.612426     -2.578841      1.757897
  O      -5.732727     -2.360393      2.578837
  C      -7.342206     -5.403125      5.251380
  C      -7.476560     -4.611030      6.399727
  C      -8.085331     -5.116236      7.550048
  C      -8.560369     -6.428379      7.580639
  C      -8.418574     -7.199545      6.431624
  F      -8.871866     -8.476652      6.439315
  C      -7.831152     -6.716051      5.269104
  C      -1.896882     -5.534353      5.967457
  C      -2.280402     -6.700985      6.941135
  C      -3.738643     -6.992209      6.949993
  S      -4.457177     -8.228719      6.148092
  C      -4.653733     -6.018736      7.629984
  O      -4.318772     -4.872385      7.891172
  C      -0.418089     -5.195718      6.071064
  C      -0.056530     -3.846723      6.178525
  C       1.284098     -3.477227      6.293776
  C       2.290615     -4.443579      6.287689
  C       1.912502     -5.776525      6.173577
  F       2.873858     -6.734439      6.168987
  C       0.584780     -6.174691      6.074452
  H      -3.384032     -1.806954      2.849726
  H      -3.888777     -1.893648      0.365521
  H      -2.111934     -1.848478      0.068329
  H      -4.240346      1.653488      1.297794
  H      -0.302547     -3.362100      1.253346
  H       1.982713     -2.845579      2.040770
  H       2.335161     -1.192375      3.894026
  H      -1.918127     -0.622685      4.186304
  H      -6.386195     -3.777381      4.304615
  H      -8.273274     -5.539279      2.637463
  H      -8.568921     -3.944198      3.352052
  H      -6.876944     -1.847181      0.965533
  H      -7.104396     -3.584722      6.391597
  H      -8.185487     -4.486068      8.434636
  H      -9.034803     -6.850922      8.466251
  H      -7.775223     -7.375273      4.404374
  H      -2.445555     -4.660956      6.326602
  H      -1.725682     -7.614343      6.695255
  H      -1.969681     -6.354709      7.939783
  H      -5.681278     -6.398519      7.819241
  H      -0.833575     -3.080372      6.182161
  H       1.549325     -2.424959      6.397423
  H       3.344602     -4.181506      6.379784
  H       0.365412     -7.240755      6.018306
  N      -3.898834     -3.376390      4.954098
  N      -3.907390     -2.475320      5.776715
  H      -4.436583     -2.710108      6.648508
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.921478899965
  N      -2.997539     -3.714648      2.114911
  C      -2.931785     -4.415269      0.832233
  C      -2.527311     -5.852573      1.081941
  N      -3.344922     -6.405959      2.191654
  C      -4.676888     -6.869096      1.728632
  C      -5.660230     -6.769814      2.880414
  N      -5.500107     -5.466454      3.519761
  Mo     -3.689127     -4.696921      3.682124
  N      -2.338048     -5.790405      4.584649
  C      -1.643709     -6.863166      3.873491
  C      -2.619493     -7.488603      2.901641
  H      -1.305510     -7.640979      4.573247
  H      -0.742862     -6.472430      3.369385
  H      -3.355132     -8.074153      3.468958
  H      -2.122332     -8.156463      2.179136
  H      -6.676306     -6.902087      2.480858
  H      -5.495379     -7.580969      3.616193
  H      -5.008521     -6.203880      0.920674
  H      -4.609623     -7.893459      1.327006
  H      -2.194564     -3.954707      0.159610
  H      -3.906784     -4.361153      0.311894
  H      -1.475928     -5.878651      1.398792
  H      -2.635422     -6.474466      0.178338
  C      -2.685988     -2.271821      2.143776
  C      -2.930336     -1.574315      0.764447
  C      -2.959649     -0.089634      0.920622
  S      -1.645702      0.878549      1.000039
  C      -4.303659      0.582163      0.963619
  O      -5.333471      0.041672      0.600101
  C      -1.276264     -2.024998      2.649533
  C      -0.166968     -2.648473      2.060412
  C       1.123271     -2.355374      2.497374
  C       1.333461     -1.441359      3.533283
  C       0.221039     -0.852908      4.118894
  F       0.401910      0.015581      5.146790
  C      -1.077778     -1.125485      3.701935
  C      -6.705529     -4.779227      4.013268
  C      -7.783756     -4.582688      2.903441
  C      -7.263732     -3.908190      1.680135
  S      -7.183260     -4.547638      0.178642
  C      -6.609465     -2.563274      1.774858
  O      -5.727418     -2.347302      2.594821
  C      -7.337703     -5.399125      5.248442
  C      -7.478225     -4.602383      6.393057
  C      -8.090478     -5.104434      7.542878
  C      -8.563212     -6.417312      7.576391
  C      -8.416656     -7.192237      6.430477
  F      -8.869312     -8.469547      6.441265
  C      -7.825656     -6.712294      5.268305
  C      -1.893904     -5.537358      5.964944
  C      -2.279218     -6.702058      6.940575
  C      -3.737076     -6.993435      6.945986
  S      -4.458581     -8.228456      6.143213
  C      -4.653804     -6.017232      7.620611
  O      -4.320230     -4.868300      7.872170
  C      -0.415629     -5.198363      6.071669
  C      -0.055223     -3.849685      6.188742
  C       1.284916     -3.479388      6.307790
  C       2.292190     -4.444788      6.296780
  C       1.915549     -5.777417      6.173537
  F       2.878083     -6.733939      6.163723
  C       0.588374     -6.176177      6.070098
  H      -3.385082     -1.813067      2.854883
  H      -3.905018     -1.903821      0.375679
  H      -2.130727     -1.849144      0.065201
  H      -4.268063      1.644558      1.296486
  H      -0.304151     -3.355220      1.241122
  H       1.981099     -2.837682      2.026994
  H       2.333591     -1.194168      3.888562
  H      -1.918360     -0.632781      4.192802
  H      -6.375180     -3.776874      4.301673
  H      -8.267606     -5.529683      2.629264
  H      -8.559489     -3.937782      3.353096
  H      -6.884958     -1.821299      0.995625
  H      -7.109196     -3.575034      6.380079
  H      -8.195364     -4.471104      8.424675
  H      -9.040182     -6.837354      8.461816
  H      -7.766610     -7.373224      4.405043
  H      -2.442888     -4.664181      6.323237
  H      -1.722846     -7.615408      6.697640
  H      -1.971570     -6.352742      7.939062
  H      -5.681419     -6.394981      7.812544
  H      -0.833004     -3.084020      6.196067
  H       1.548499     -2.427362      6.417985
  H       3.345871     -4.182421      6.391583
  H       0.369826     -7.242119      6.006796
  N      -3.892323     -3.381617      4.954466
  N      -3.908623     -2.477183      5.771891
  H      -4.435434     -2.709364      6.645011
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.921561992668
  N      -3.001924     -3.716868      2.116301
  C      -2.931494     -4.418028      0.834013
  C      -2.524944     -5.854230      1.085297
  N      -3.344281     -6.410189      2.192565
  C      -4.676202     -6.872383      1.728003
  C      -5.660759     -6.772601      2.879289
  N      -5.499995     -5.469228      3.519610
  Mo     -3.688496     -4.702055      3.682156
  N      -2.337204     -5.795808      4.584707
  C      -1.644989     -6.871667      3.876013
  C      -2.620313     -7.494297      2.901834
  H      -1.312682     -7.650417      4.577781
  H      -0.740221     -6.485884      3.375059
  H      -3.357095     -8.080622      3.466949
  H      -2.122712     -8.161392      2.178907
  H      -6.676689     -6.902615      2.478384
  H      -5.497427     -7.584675      3.614320
  H      -5.006951     -6.207988      0.918999
  H      -4.609835     -7.897102      1.327103
  H      -2.193104     -3.956426      0.163244
  H      -3.904781     -4.365105      0.310186
  H      -1.474626     -5.876715      1.406276
  H      -2.627550     -6.476933      0.181596
  C      -2.688548     -2.274808      2.144261
  C      -2.932959     -1.578610      0.764379
  C      -2.963239     -0.093825      0.919912
  S      -1.649956      0.873957      1.011919
  C      -4.306415      0.580377      0.942907
  O      -5.330145      0.045069      0.555449
  C      -1.278790     -2.027899      2.650666
  C      -0.167461     -2.647866      2.061583
  C       1.121409     -2.354072      2.501783
  C       1.328647     -1.443027      3.540989
  C       0.214533     -0.857926      4.126491
  F       0.392317      0.006887      5.157854
  C      -1.083220     -1.131091      3.705861
  C      -6.704192     -4.780543      4.012851
  C      -7.781349     -4.580080      2.902123
  C      -7.257438     -3.896064      1.685890
  S      -7.155263     -4.524695      0.181453
  C      -6.618058     -2.546653      1.795146
  O      -5.732690     -2.331561      2.612352
  C      -7.337549     -5.400228      5.247401
  C      -7.480624     -4.601464      6.390506
  C      -8.092661     -5.102746      7.540679
  C      -8.562795     -6.416506      7.575963
  C      -8.413976     -7.193103      6.431464
  F      -8.864298     -8.471237      6.444406
  C      -7.822836     -6.714253      5.268923
  C      -1.890194     -5.536589      5.962306
  C      -2.276564     -6.696821      6.943588
  C      -3.734007     -6.989573      6.946061
  S      -4.455466     -8.226084      6.145673
  C      -4.653903     -6.010410      7.612947
  O      -4.322180     -4.859320      7.857286
  C      -0.411818     -5.198284      6.067960
  C      -0.051253     -3.850267      6.192818
  C       1.288936     -3.480094      6.311579
  C       2.296366     -4.445165      6.292940
  C       1.919857     -5.777184      6.162266
  F       2.882830     -6.733135      6.145057
  C       0.592601     -6.175679      6.058651
  H      -3.386615     -1.814736      2.855454
  H      -3.906875     -1.909327      0.374796
  H      -2.132763     -1.852755      0.065370
  H      -4.274346      1.640880      1.282219
  H      -0.301747     -3.351940      1.239514
  H       1.980902     -2.833460      2.031432
  H       2.327876     -1.195828      3.898791
  H      -1.924614     -0.640285      4.197273
  H      -6.371950     -3.778878      4.301473
  H      -8.263621     -5.525770      2.621029
  H      -8.556990     -3.937991      3.355963
  H      -6.906544     -1.795205      1.029621
  H      -7.112948     -3.573681      6.374443
  H      -8.199263     -4.468272      8.421460
  H      -9.039286     -6.836027      8.461884
  H      -7.761693     -7.376059      4.406469
  H      -2.438302     -4.662467      6.319088
  H      -1.717806     -7.610369      6.706781
  H      -1.972572     -6.341737      7.941104
  H      -5.681713     -6.387245      7.805673
  H      -0.829065     -3.084749      6.206124
  H       1.551897     -2.428372      6.427055
  H       3.350201     -4.183225      6.387269
  H       0.374174     -7.241303      5.989439
  N      -3.890984     -3.384569      4.954531
  N      -3.919011     -2.476093      5.766437
  H      -4.445542     -2.706770      6.639847
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.921689726013
  N      -3.004111     -3.722465      2.114491
  C      -2.925068     -4.426865      0.833141
  C      -2.516832     -5.861654      1.090197
  N      -3.341430     -6.417952      2.194286
  C      -4.673831     -6.877970      1.726156
  C      -5.660824     -6.777205      2.876479
  N      -5.498653     -5.473614      3.519169
  Mo     -3.685013     -4.710111      3.679416
  N      -2.333975     -5.804271      4.585403
  C      -1.646315     -6.887736      3.883017
  C      -2.621660     -7.505120      2.904766
  H      -1.325974     -7.667983      4.589056
  H      -0.734442     -6.512077      3.387255
  H      -3.361945     -8.090578      3.466209
  H      -2.124006     -8.172393      2.182058
  H      -6.676456     -6.903654      2.473355
  H      -5.500416     -7.590664      3.610559
  H      -5.002115     -6.214728      0.915264
  H      -4.609049     -7.903474      1.326877
  H      -2.183926     -3.965524      0.165144
  H      -3.895580     -4.375900      0.303771
  H      -1.468891     -5.879073      1.419573
  H      -2.610494     -6.487362      0.187626
  C      -2.690430     -2.280200      2.140198
  C      -2.937956     -1.586066      0.760158
  C      -2.980324     -0.101637      0.916460
  S      -1.676192      0.875694      1.033831
  C      -4.327492      0.564636      0.923118
  O      -5.340225      0.027703      0.509553
  C      -1.281148     -2.029940      2.646032
  C      -0.166665     -2.642546      2.055420
  C       1.120165     -2.347248      2.500143
  C       1.322736     -1.442502      3.545775
  C       0.205888     -0.864347      4.132690
  F       0.379041     -0.006041      5.170172
  C      -1.090303     -1.137947      3.706778
  C      -6.699452     -4.781444      4.013674
  C      -7.774340     -4.568687      2.901584
  C      -7.245101     -3.865542      1.699112
  S      -7.118012     -4.470002      0.187241
  C      -6.624589     -2.510410      1.833039
  O      -5.735993     -2.297708      2.648392
  C      -7.337841     -5.401750      5.244983
  C      -7.486438     -4.600918      6.386234
  C      -8.100269     -5.101628      7.535503
  C      -8.567477     -6.416415      7.571545
  C      -8.414441     -7.194393      6.428527
  F      -8.862659     -8.473294      6.442431
  C      -7.821010     -6.716412      5.266812
  C      -1.883524     -5.535041      5.959436
  C      -2.272483     -6.687921      6.949602
  C      -3.729085     -6.982405      6.948401
  S      -4.447401     -8.222649      6.152121
  C      -4.653359     -5.997836      7.602337
  O      -4.325501     -4.843068      7.833488
  C      -0.404817     -5.199167      6.064887
  C      -0.042687     -3.852600      6.201232
  C       1.297816     -3.484175      6.321421
  C       2.304476     -4.449765      6.292762
  C       1.926798     -5.780341      6.151154
  F       2.889275     -6.736590      6.124148
  C       0.599112     -6.177065      6.045801
  H      -3.387020     -1.819840      2.852514
  H      -3.908051     -1.924065      0.367338
  H      -2.134890     -1.853254      0.061513
  H      -4.308023      1.621019      1.275802
  H      -0.296641     -3.341870      1.228520
  H       1.982307     -2.820679      2.028560
  H       2.320655     -1.195127      3.907073
  H      -1.933207     -0.650910      4.199698
  H      -6.362959     -3.782159      4.305676
  H      -8.253029     -5.511537      2.605701
  H      -8.550057     -3.933221      3.364452
  H      -6.930546     -1.744016      1.089323
  H      -7.119712     -3.572845      6.367357
  H      -8.210656     -4.466141      8.415104
  H      -9.044990     -6.835672      8.457029
  H      -7.756818     -7.378601      4.404875
  H      -2.430249     -4.658422      6.312081
  H      -1.710469     -7.602086      6.722979
  H      -1.974091     -6.323634      7.945451
  H      -5.681098     -6.374329      7.796397
  H      -0.819692     -3.086420      6.222050
  H       1.561049     -2.433344      6.444706
  H       3.358711     -4.189578      6.387495
  H       0.379875     -7.241915      5.968213
  N      -3.885465     -3.386801      4.949065
  N      -3.937564     -2.469859      5.748931
  H      -4.460278     -2.698685      6.624097
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.921798689840
  N      -3.005954     -3.725227      2.112528
  C      -2.919775     -4.432476      0.831489
  C      -2.510725     -5.866538      1.094361
  N      -3.340302     -6.421030      2.197122
  C      -4.673255     -6.878585      1.724740
  C      -5.662135     -6.779594      2.874309
  N      -5.498047     -5.477236      3.521816
  Mo     -3.682813     -4.714579      3.677800
  N      -2.330880     -5.807836      4.588286
  C      -1.648183     -6.898665      3.890537
  C      -2.624585     -7.511540      2.909318
  H      -1.336925     -7.680307      4.599196
  H      -0.731772     -6.530957      3.397250
  H      -3.368431     -8.094539      3.468405
  H      -2.128119     -8.179809      2.186769
  H      -6.677425     -6.902345      2.469037
  H      -5.505211     -7.595356      3.606483
  H      -4.999151     -6.213539      0.914390
  H      -4.608835     -7.903690      1.324333
  H      -2.176286     -3.971936      0.165555
  H      -3.888582     -4.382834      0.298944
  H      -1.464822     -5.881094      1.430277
  H      -2.598703     -6.495143      0.193306
  C      -2.691837     -2.282397      2.137143
  C      -2.939093     -1.590087      0.756381
  C      -2.986799     -0.106017      0.912630
  S      -1.687120      0.877185      1.034301
  C      -4.335490      0.556905      0.900000
  O      -5.339701      0.016898      0.469354
  C      -1.283131     -2.030890      2.643699
  C      -0.166804     -2.638211      2.051695
  C       1.118842     -2.343077      2.500290
  C       1.318370     -1.443285      3.550783
  C       0.199654     -0.869625      4.138565
  F       0.369626     -0.015448      5.180208
  C      -1.095328     -1.143090      3.709297
  C      -6.696162     -4.783900      4.019419
  C      -7.767591     -4.559485      2.904167
  C      -7.233088     -3.839410      1.714570
  S      -7.081808     -4.425620      0.198025
  C      -6.629357     -2.477471      1.869556
  O      -5.743248     -2.266498      2.687773
  C      -7.340999     -5.407576      5.245452
  C      -7.497591     -4.608197      6.386755
  C      -8.115771     -5.111386      7.532468
  C      -8.579312     -6.427604      7.565206
  C      -8.418516     -7.204165      6.422334
  F      -8.863132     -8.484365      6.432763
  C      -7.820864     -6.723488      5.263892
  C      -1.877545     -5.531512      5.960285
  C      -2.268534     -6.678066      6.958243
  C      -3.725032     -6.973061      6.954904
  S      -4.437947     -8.218703      6.163397
  C      -4.652645     -5.985321      7.599376
  O      -4.328724     -4.828275      7.824197
  C      -0.397978     -5.198880      6.062437
  C      -0.032752     -3.853119      6.197541
  C       1.308723     -3.487233      6.314390
  C       2.313432     -4.454781      6.283101
  C       1.932723     -5.784599      6.142782
  F       2.893214     -6.742847      6.113054
  C       0.604026     -6.178865      6.041028
  H      -3.388211     -1.822027      2.849515
  H      -3.906680     -1.930893      0.359508
  H      -2.133903     -1.855163      0.059178
  H      -4.324009      1.613835      1.250960
  H      -0.294085     -3.333420      1.220871
  H       1.982618     -2.812416      2.027602
  H       2.315445     -1.196337      3.914653
  H      -1.940257     -0.660104      4.202825
  H      -6.357834     -3.786945      4.317417
  H      -8.238821     -5.501366      2.593635
  H      -8.547378     -3.932853      3.371943
  H      -6.942954     -1.703371      1.137050
  H      -7.131851     -3.579672      6.370767
  H      -8.232209     -4.477107      8.412161
  H      -9.059635     -6.849084      8.448114
  H      -7.750720     -7.384776      4.401814
  H      -2.422533     -4.651659      6.308043
  H      -1.705195     -7.593215      6.739338
  H      -1.973010     -6.306945      7.952458
  H      -5.680150     -6.363455      7.792230
  H      -0.808170     -3.085409      6.219493
  H       1.574221     -2.436836      6.436715
  H       3.368446     -4.196709      6.374885
  H       0.382588     -7.243247      5.964674
  N      -3.882959     -3.384723      4.942872
  N      -3.957681     -2.461840      5.733402
  H      -4.474691     -2.693879      6.611635
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.921910084629
  N      -3.004938     -3.728233      2.107488
  C      -2.911778     -4.440112      0.828294
  C      -2.502982     -5.873096      1.099696
  N      -3.337215     -6.421811      2.203235
  C      -4.670342     -6.878314      1.727473
  C      -5.660635     -6.780803      2.876143
  N      -5.495596     -5.479946      3.527928
  Mo     -3.679453     -4.715396      3.676254
  N      -2.327359     -5.805553      4.595232
  C      -1.648891     -6.903466      3.902780
  C      -2.625498     -7.514078      2.919589
  H      -1.344815     -7.685234      4.614406
  H      -0.729676     -6.542043      3.410205
  H      -3.372934     -8.093166      3.477747
  H      -2.130207     -8.184493      2.198375
  H      -6.675343     -6.900870      2.468868
  H      -5.507055     -7.598039      3.607216
  H      -4.994468     -6.211171      0.918237
  H      -4.604859     -7.902950      1.326153
  H      -2.165737     -3.981753      0.163879
  H      -3.879104     -4.392390      0.293272
  H      -1.458785     -5.885755      1.440691
  H      -2.587948     -6.506476      0.201820
  C      -2.692319     -2.284327      2.128966
  C      -2.942889     -1.594755      0.747922
  C      -2.992165     -0.110743      0.903470
  S      -1.694595      0.875892      1.024215
  C      -4.342885      0.548430      0.906161
  O      -5.349085      0.005259      0.483480
  C      -1.283204     -2.031050      2.632811
  C      -0.167243     -2.633729      2.035962
  C       1.119005     -2.339140      2.483890
  C       1.319028     -1.443823      3.537981
  C       0.200305     -0.874050      4.129824
  F       0.370752     -0.023288      5.174629
  C      -1.094842     -1.147494      3.702247
  C      -6.692622     -4.786709      4.027528
  C      -7.758213     -4.546291      2.907787
  C      -7.216554     -3.809142      1.733099
  S      -7.041514     -4.379591      0.213064
  C      -6.626154     -2.440910      1.909092
  O      -5.751396     -2.230543      2.739068
  C      -7.348101     -5.417560      5.244037
  C      -7.515218     -4.624349      6.388125
  C      -8.141088     -5.134165      7.526645
  C      -8.602410     -6.451440      7.549593
  C      -8.431423     -7.222005      6.404275
  F      -8.873152     -8.503231      6.404621
  C      -7.825985     -6.734358      5.252740
  C      -1.873399     -5.523935      5.966334
  C      -2.267339     -6.664254      6.970511
  C      -3.724099     -6.957769      6.964983
  S      -4.429366     -8.211371      6.180531
  C      -4.654016     -5.967183      7.600713
  O      -4.332329     -4.809199      7.823620
  C      -0.392362     -5.196874      6.064108
  C      -0.021697     -3.851788      6.189046
  C       1.321434     -3.490373      6.300380
  C       2.322360     -4.461982      6.272909
  C       1.936076     -5.791162      6.142023
  F       2.892522     -6.753614      6.115785
  C       0.605652     -6.181082      6.046442
  H      -3.388054     -1.824645      2.842330
  H      -3.910353     -1.936383      0.350905
  H      -2.138942     -1.860565      0.049579
  H      -4.332585      1.603527      1.262024
  H      -0.295091     -3.325104      1.202054
  H       1.982554     -2.805006      2.007389
  H       2.316469     -1.197204      3.901030
  H      -1.940725     -0.668894      4.198422
  H      -6.353393     -3.793323      4.336485
  H      -8.220682     -5.486906      2.580412
  H      -8.544430     -3.929906      3.377810
  H      -6.938465     -1.664089      1.179152
  H      -7.149895     -3.595551      6.381790
  H      -8.265510     -4.504478      8.408530
  H      -9.088475     -6.878234      8.426799
  H      -7.747428     -7.392134      4.388885
  H      -2.415971     -4.639452      6.307214
  H      -1.704598     -7.581046      6.757711
  H      -1.973009     -6.288267      7.963332
  H      -5.681519     -6.347161      7.790565
  H      -0.794237     -3.081125      6.207332
  H       1.591517     -2.440372      6.415929
  H       3.378563     -4.207379      6.360544
  H       0.380119     -7.245042      5.977516
  N      -3.880327     -3.376836      4.933179
  N      -3.980257     -2.447946      5.713186
  H      -4.484948     -2.687669      6.597767
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.921987504153
  N      -3.006533     -3.731418      2.106074
  C      -2.907443     -4.446817      0.829421
  C      -2.497529     -5.878476      1.106801
  N      -3.334630     -6.422477      2.210367
  C      -4.667476     -6.877361      1.732084
  C      -5.659261     -6.779706      2.878504
  N      -5.493032     -5.480914      3.533334
  Mo     -3.676878     -4.716170      3.679305
  N      -2.327327     -5.805458      4.603817
  C      -1.651591     -6.907123      3.915039
  C      -2.626959     -7.515674      2.929596
  H      -1.353259     -7.689353      4.628471
  H      -0.730156     -6.549416      3.423969
  H      -3.377330     -8.091988      3.486587
  H      -2.131871     -8.187604      2.209777
  H      -6.673181     -6.896768      2.468700
  H      -5.509392     -7.598108      3.608822
  H      -4.989946     -6.207731      0.924329
  H      -4.601316     -7.901349      1.329373
  H      -2.160143     -3.989232      0.166214
  H      -3.873623     -4.402345      0.292219
  H      -1.454190     -5.889928      1.450378
  H      -2.581250     -6.515254      0.211232
  C      -2.697190     -2.286304      2.125428
  C      -2.949135     -1.599396      0.743512
  C      -2.987936     -0.114590      0.895179
  S      -1.683033      0.864518      0.998650
  C      -4.334269      0.553433      0.897585
  O      -5.343958      0.015771      0.476030
  C      -1.287605     -2.031269      2.627688
  C      -0.172306     -2.627953      2.023451
  C       1.115215     -2.332442      2.467486
  C       1.317073     -1.441463      3.524675
  C       0.198969     -0.877619      4.123573
  F       0.371354     -0.030680      5.171459
  C      -1.097081     -1.153130      3.701204
  C      -6.689853     -4.788532      4.033225
  C      -7.750053     -4.535846      2.909311
  C      -7.202348     -3.783048      1.747702
  S      -6.999431     -4.341599      0.226489
  C      -6.627805     -2.408346      1.941851
  O      -5.763628     -2.201073      2.782366
  C      -7.353429     -5.427618      5.241224
  C      -7.527125     -4.643061      6.390123
  C      -8.159645     -5.161176      7.521283
  C      -8.621458     -6.478465      7.532040
  C      -8.443747     -7.240581      6.382237
  F      -8.885297     -8.521783      6.370267
  C      -7.831580     -6.744420      5.237824
  C      -1.871011     -5.518062      5.973487
  C      -2.265391     -6.651793      6.984697
  C      -3.722705     -6.944902      6.980761
  S      -4.423182     -8.203966      6.200593
  C      -4.652938     -5.953053      7.612831
  O      -4.331568     -4.794474      7.833263
  C      -0.388577     -5.194932      6.065307
  C      -0.013420     -3.850295      6.179661
  C       1.331349     -3.492550      6.283595
  C       2.329159     -4.467438      6.259091
  C       1.938049     -5.796173      6.138802
  F       2.891044     -6.762149      6.115241
  C       0.606114     -6.182529      6.051055
  H      -3.394185     -1.827689      2.838402
  H      -3.920012     -1.936093      0.350013
  H      -2.149245     -1.872654      0.043544
  H      -4.316970      1.609832      1.249086
  H      -0.301568     -3.314484      1.185925
  H       1.977813     -2.793608      1.984780
  H       2.315304     -1.193453      3.884570
  H      -1.942978     -0.680424      4.202954
  H      -6.350446     -3.798445      4.352602
  H      -8.204857     -5.475211      2.567463
  H      -8.543483     -3.929553      3.379826
  H      -6.941545     -1.629905      1.214389
  H      -7.161441     -3.614404      6.395757
  H      -8.289168     -4.537893      8.406971
  H      -9.112920     -6.911544      8.403149
  H      -7.746792     -7.396953      4.370791
  H      -2.410701     -4.628937      6.307585
  H      -1.704000     -7.570378      6.776683
  H      -1.969282     -6.270160      7.974833
  H      -5.680217     -6.333984      7.802186
  H      -0.783525     -3.077186      6.195643
  H       1.605705     -2.442952      6.391893
  H       3.386435     -4.215521      6.341250
  H       0.377335     -7.246232      5.989732
  N      -3.879231     -3.372842      4.929407
  N      -3.995718     -2.441008      5.703180
  H      -4.487436     -2.688692      6.594195
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.922068292737
  N      -3.007112     -3.736673      2.106881
  C      -2.901837     -4.454888      0.833662
  C      -2.490448     -5.884610      1.116087
  N      -3.329615     -6.424717      2.218997
  C      -4.661637     -6.878505      1.738842
  C      -5.655710     -6.778085      2.881953
  N      -5.488794     -5.480659      3.537648
  Mo     -3.673184     -4.717637      3.685510
  N      -2.328411     -5.806928      4.615574
  C      -1.653705     -6.910245      3.929632
  C      -2.626174     -7.517823      2.941599
  H      -1.359564     -7.692445      4.644865
  H      -0.730204     -6.554603      3.440916
  H      -3.379369     -8.092115      3.496982
  H      -2.129995     -8.191199      2.223976
  H      -6.668483     -6.891582      2.468382
  H      -5.510957     -7.596839      3.612687
  H      -4.982319     -6.207903      0.931197
  H      -4.594960     -7.902392      1.336246
  H      -2.153540     -3.997085      0.171975
  H      -3.866385     -4.414210      0.293129
  H      -1.447594     -5.894631      1.461213
  H      -2.573135     -6.524530      0.222643
  C      -2.701975     -2.290684      2.123057
  C      -2.961606     -1.605988      0.741723
  C      -2.990293     -0.120277      0.890137
  S      -1.678447      0.850822      0.976182
  C      -4.332532      0.555599      0.911422
  O      -5.350753      0.025481      0.501243
  C      -1.290446     -2.032516      2.619430
  C      -0.176517     -2.621588      2.004618
  C       1.113010     -2.321710      2.439778
  C       1.318390     -1.433229      3.498289
  C       0.201822     -0.877512      4.107635
  F       0.377975     -0.033618      5.157469
  C      -1.096032     -1.158905      3.695202
  C      -6.686946     -4.789572      4.034763
  C      -7.739795     -4.524773      2.905589
  C      -7.182141     -3.758960      1.757630
  S      -6.943770     -4.307545      0.237403
  C      -6.625596     -2.378923      1.970489
  O      -5.775563     -2.173655      2.825315
  C      -7.360036     -5.436538      5.233700
  C      -7.535661     -4.661645      6.388727
  C      -8.176863     -5.186646      7.511961
  C      -8.645825     -6.501419      7.508696
  C      -8.466226     -7.253917      6.353002
  F      -8.914948     -8.532379      6.326681
  C      -7.845599     -6.750634      5.216169
  C      -1.869563     -5.514446      5.983394
  C      -2.263915     -6.641741      7.000727
  C      -3.721959     -6.933259      6.997841
  S      -4.422206     -8.194362      6.219714
  C      -4.651038     -5.940743      7.629098
  O      -4.325936     -4.783573      7.852987
  C      -0.385841     -5.194118      6.068220
  C      -0.007263     -3.849194      6.167273
  C       1.338797     -3.493546      6.262065
  C       2.334298     -4.470914      6.243819
  C       1.939593     -5.799936      6.139097
  F       2.890058     -6.768472      6.122079
  C       0.606406     -6.184085      6.060749
  H      -3.398561     -1.833631      2.837641
  H      -3.937630     -1.938760      0.357282
  H      -2.168793     -1.885472      0.036358
  H      -4.304918      1.610781      1.265996
  H      -0.308158     -3.304326      1.164546
  H       1.973841     -2.776871      1.948349
  H       2.317961     -1.180754      3.851317
  H      -1.940836     -0.693444      4.205169
  H      -6.347517     -3.802969      4.364744
  H      -8.190239     -5.461404      2.550465
  H      -8.538454     -3.925333      3.375578
  H      -6.937442     -1.600563      1.242470
  H      -7.165902     -3.634628      6.407124
  H      -8.307813     -4.570440      8.402394
  H      -9.144386     -6.939504      8.373248
  H      -7.759840     -7.396393      4.344356
  H      -2.406299     -4.621526      6.312248
  H      -1.704428     -7.562235      6.796181
  H      -1.965349     -6.255152      7.988075
  H      -5.679194     -6.319744      7.816434
  H      -0.775629     -3.074277      6.178967
  H       1.616349     -2.443711      6.359013
  H       3.392416     -4.220465      6.319269
  H       0.375392     -7.247935      6.010732
  N      -3.877418     -3.370900      4.930442
  N      -4.004654     -2.437226      5.700361
  H      -4.480249     -2.693731      6.598741
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.922157660406
  N      -3.009777     -3.743984      2.110270
  C      -2.896337     -4.464505      0.841022
  C      -2.481535     -5.891936      1.127978
  N      -3.322684     -6.430205      2.228785
  C      -4.653462     -6.883379      1.746386
  C      -5.651193     -6.777800      2.884922
  N      -5.483774     -5.480763      3.539517
  Mo     -3.669316     -4.721850      3.694294
  N      -2.332581     -5.813052      4.630393
  C      -1.657378     -6.917456      3.948453
  C      -2.624458     -7.523141      2.955240
  H      -1.369731     -7.699993      4.666218
  H      -0.729734     -6.564566      3.465533
  H      -3.381172     -8.096714      3.506752
  H      -2.125102     -8.197433      2.240721
  H      -6.662321     -6.887007      2.466151
  H      -5.513333     -7.596195      3.617193
  H      -4.971992     -6.213770      0.937080
  H      -4.586592     -7.907915      1.345721
  H      -2.147543     -4.004993      0.181251
  H      -3.858784     -4.429178      0.295604
  H      -1.439265     -5.898936      1.475238
  H      -2.561167     -6.534595      0.236131
  C      -2.709566     -2.296960      2.123405
  C      -2.978351     -1.614581      0.742721
  C      -2.995878     -0.127715      0.886907
  S      -1.676373      0.833408      0.958146
  C      -4.332186      0.559213      0.913789
  O      -5.355455      0.040780      0.501703
  C      -1.295911     -2.033870      2.612633
  C      -0.182781     -2.611189      1.984301
  C       1.108417     -2.304050      2.408648
  C       1.316964     -1.419292      3.469618
  C       0.201842     -0.876338      4.092735
  F       0.381661     -0.037606      5.145985
  C      -1.097935     -1.166418      3.692041
  C      -6.683141     -4.789817      4.031535
  C      -7.727634     -4.510947      2.897106
  C      -7.159628     -3.727680      1.766480
  S      -6.874267     -4.260573      0.248198
  C      -6.627397     -2.342609      2.002566
  O      -5.793345     -2.138279      2.873486
  C      -7.365982     -5.445524      5.220761
  C      -7.534495     -4.683858      6.385508
  C      -8.182304     -5.216679      7.501479
  C      -8.665528     -6.526018      7.481087
  C      -8.493196     -7.265082      6.315733
  F      -8.956412     -8.537874      6.271984
  C      -7.866102     -6.753876      5.185908
  C      -1.868850     -5.512112      5.994831
  C      -2.262455     -6.629828      7.021423
  C      -3.721083     -6.919906      7.022374
  S      -4.424634     -8.180221      6.245089
  C      -4.647240     -5.926420      7.655357
  O      -4.317015     -4.770326      7.879237
  C      -0.383746     -5.194783      6.071204
  C      -0.001158     -3.849740      6.153423
  C       1.346398     -3.496715      6.236902
  C       2.339263     -4.476866      6.224696
  C       1.940476     -5.805920      6.137553
  F       2.888115     -6.777232      6.127325
  C       0.605804     -6.187233      6.070214
  H      -3.405581     -1.841577      2.839869
  H      -3.959958     -1.943645      0.368959
  H      -2.193401     -1.900168      0.031156
  H      -4.294882      1.612807      1.272468
  H      -0.316058     -3.288827      1.140551
  H       1.967625     -2.749945      1.906045
  H       2.317658     -1.159913      3.814423
  H      -1.941465     -0.711319      4.213324
  H      -6.343015     -3.807351      4.372861
  H      -8.174667     -5.442897      2.525761
  H      -8.530280     -3.919198      3.369678
  H      -6.942438     -1.561600      1.279088
  H      -7.155512     -3.660611      6.418504
  H      -8.307509     -4.610280      8.399476
  H      -9.169768     -6.969669      8.339477
  H      -7.787347     -7.389504      4.306079
  H      -2.401470     -4.614668      6.317977
  H      -1.705120     -7.552847      6.822286
  H      -1.960762     -6.235229      8.004421
  H      -5.676182     -6.301858      7.843859
  H      -0.767277     -3.072544      6.161437
  H       1.627504     -2.446727      6.320493
  H       3.398375     -4.228245      6.291711
  H       0.372266     -7.251127      6.032667
  N      -3.875883     -3.372950      4.934866
  N      -4.012331     -2.437646      5.701378
  H      -4.468004     -2.702394      6.607713
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.922272415535
  N      -3.011730     -3.751065      2.116963
  C      -2.893011     -4.471271      0.849845
  C      -2.474679     -5.897459      1.137301
  N      -3.316384     -6.436780      2.235840
  C      -4.646321     -6.889458      1.751474
  C      -5.647947     -6.779040      2.885826
  N      -5.479229     -5.481647      3.538553
  Mo     -3.666379     -4.728130      3.704079
  N      -2.337176     -5.822120      4.643489
  C      -1.659219     -6.925130      3.962976
  C      -2.621587     -7.529611      2.964826
  H      -1.374353     -7.708164      4.681613
  H      -0.728718     -6.572085      3.485556
  H      -3.380844     -8.104032      3.512153
  H      -2.118553     -8.204040      2.252975
  H      -6.657435     -6.883739      2.461712
  H      -5.517886     -7.597006      3.619864
  H      -4.962973     -6.221413      0.939993
  H      -4.579806     -7.914718      1.352749
  H      -2.145066     -4.009085      0.190986
  H      -3.854412     -4.439866      0.301188
  H      -1.432444     -5.902366      1.485055
  H      -2.551951     -6.540396      0.245340
  C      -2.715392     -2.303217      2.128835
  C      -2.994308     -1.620875      0.749729
  C      -3.007901     -0.133333      0.892717
  S      -1.685702      0.823806      0.957031
  C      -4.341310      0.558686      0.922748
  O      -5.366508      0.047468      0.506794
  C      -1.299518     -2.034803      2.609782
  C      -0.187054     -2.601630      1.969928
  C       1.105242     -2.285290      2.383191
  C       1.316370     -1.400988      3.444167
  C       0.202714     -0.869522      4.079251
  F       0.385663     -0.032985      5.133499
  C      -1.098611     -1.169923      3.690271
  C      -6.679226     -4.788935      4.024491
  C      -7.715657     -4.501179      2.884657
  C      -7.136811     -3.710594      1.764748
  S      -6.815036     -4.236131      0.250579
  C      -6.625272     -2.321461      2.012740
  O      -5.809003     -2.112086      2.899653
  C      -7.369910     -5.448754      5.207504
  C      -7.521198     -4.699339      6.382415
  C      -8.175206     -5.234983      7.493678
  C      -8.681786     -6.535001      7.458494
  C      -8.526644     -7.261608      6.282904
  F      -9.014320     -8.524606      6.223533
  C      -7.894109     -6.747228      5.157556
  C      -1.868385     -5.514992      6.005040
  C      -2.259647     -6.626458      7.037936
  C      -3.719013     -6.914902      7.044149
  S      -4.431374     -8.168498      6.263605
  C      -4.640056     -5.921970      7.684837
  O      -4.303937     -4.767642      7.911046
  C      -0.382697     -5.197285      6.073425
  C       0.000825     -3.851314      6.136995
  C       1.348868     -3.497968      6.210253
  C       2.341310     -4.478685      6.206845
  C       1.941669     -5.808561      6.139179
  F       2.888730     -6.780396      6.139184
  C       0.606378     -6.189917      6.081685
  H      -3.409781     -1.849687      2.848234
  H      -3.979320     -1.949685      0.384747
  H      -2.215076     -1.907135      0.032202
  H      -4.299654      1.610472      1.286487
  H      -0.321350     -3.277323      1.124881
  H       1.963086     -2.722972      1.871139
  H       2.317783     -1.133177      3.780409
  H      -1.941062     -0.724590      4.221335
  H      -6.338186     -3.809167      4.372407
  H      -8.164139     -5.428658      2.504217
  H      -8.518077     -3.910180      3.358526
  H      -6.936803     -1.542363      1.285935
  H      -7.126144     -3.682659      6.427521
  H      -8.287096     -4.637357      8.399330
  H      -9.191500     -6.980328      8.312756
  H      -7.832928     -7.372052      4.268463
  H      -2.398624     -4.615687      6.326478
  H      -1.704621     -7.551427      6.841013
  H      -1.954096     -6.226813      8.017488
  H      -5.669034     -6.294089      7.878025
  H      -0.764720     -3.073504      6.139633
  H       1.630913     -2.447179      6.279011
  H       3.400741     -4.229510      6.266332
  H       0.372512     -7.254233      6.058700
  N      -3.876088     -3.379709      4.943669
  N      -4.009202     -2.444732      5.712220
  H      -4.447427     -2.714564      6.624881
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.922443695697
  N      -3.014551     -3.755726      2.124757
  C      -2.891766     -4.474250      0.858722
  C      -2.471379     -5.900476      1.144208
  N      -3.312479     -6.442984      2.240662
  C      -4.641977     -6.896656      1.755825
  C      -5.646338     -6.782332      2.888211
  N      -5.476132     -5.483544      3.537219
  Mo     -3.666231     -4.734179      3.713006
  N      -2.344315     -5.831907      4.654177
  C      -1.662000     -6.932526      3.974107
  C      -2.619592     -7.535882      2.970899
  H      -1.378332     -7.716218      4.692848
  H      -0.729008     -6.578094      3.502521
  H      -3.380469     -8.112769      3.513501
  H      -2.112322     -8.209523      2.261236
  H      -6.654624     -6.884211      2.460586
  H      -5.522960     -7.599023      3.624705
  H      -4.958536     -6.231378      0.941908
  H      -4.575735     -7.922879      1.359608
  H      -2.144236     -4.010141      0.200592
  H      -3.852258     -4.444517      0.306967
  H      -1.428924     -5.904436      1.491697
  H      -2.546658     -6.541681      0.250732
  C      -2.719411     -2.307494      2.136011
  C      -3.002677     -1.625459      0.756669
  C      -3.019858     -0.137409      0.898746
  S      -1.699943      0.821428      0.975569
  C      -4.353115      0.554909      0.910886
  O      -5.370646      0.047860      0.471635
  C      -1.302384     -2.034539      2.610858
  C      -0.189696     -2.592868      1.963391
  C       1.102646     -2.266884      2.367994
  C       1.314409     -1.380672      3.427514
  C       0.201333     -0.858850      4.070971
  F       0.385380     -0.022478      5.124888
  C      -1.100662     -1.169516      3.690860
  C      -6.675585     -4.785814      4.016622
  C      -7.706172     -4.490242      2.874378
  C      -7.121152     -3.698109      1.759593
  S      -6.779947     -4.223611      0.248930
  C      -6.622045     -2.307112      2.008115
  O      -5.829692     -2.081867      2.914327
  C      -7.371837     -5.448949      5.194816
  C      -7.491215     -4.717795      6.384662
  C      -8.146730     -5.257422      7.493418
  C      -8.686346     -6.543311      7.440744
  C      -8.562880     -7.251371      6.250035
  F      -9.084924     -8.499577      6.172126
  C      -7.929700     -6.732507      5.127189
  C      -1.869630     -5.519857      6.012961
  C      -2.257100     -6.627590      7.049742
  C      -3.716855     -6.913995      7.065556
  S      -4.442312     -8.156177      6.279801
  C      -4.629696     -5.923586      7.721898
  O      -4.291330     -4.768596      7.942381
  C      -0.383890     -5.200467      6.074491
  C      -0.000818     -3.853539      6.121367
  C       1.347203     -3.498932      6.186882
  C       2.340127     -4.479278      6.192808
  C       1.941072     -5.810011      6.142553
  F       2.888433     -6.781390      6.153620
  C       0.605582     -6.192317      6.092094
  H      -3.412765     -1.853833      2.856379
  H      -3.986881     -1.957672      0.392963
  H      -2.223301     -1.908819      0.038072
  H      -4.317161      1.604366      1.281967
  H      -0.323705     -3.268986      1.118636
  H       1.960103     -2.697849      1.849612
  H       2.315749     -1.104270      3.757040
  H      -1.942608     -0.732742      4.229717
  H      -6.332027     -3.808503      4.368824
  H      -8.160374     -5.412695      2.489014
  H      -8.503833     -3.896151      3.352448
  H      -6.922663     -1.534418      1.270178
  H      -7.071968     -3.711587      6.443670
  H      -8.234126     -4.672965      8.410350
  H      -9.198164     -6.991150      8.292404
  H      -7.899082     -7.340773      4.224678
  H      -2.398517     -4.620298      6.335637
  H      -1.705104     -7.554289      6.851849
  H      -1.946226     -6.225891      8.026658
  H      -5.655220     -6.296123      7.930871
  H      -0.766353     -3.075723      6.118471
  H       1.628982     -2.447278      6.242183
  H       3.399533     -4.228718      6.246772
  H       0.372031     -7.256972      6.082528
  N      -3.878918     -3.387273      4.953395
  N      -4.000261     -2.453223      5.726281
  H      -4.420078     -2.725472      6.645079
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.922693543494
  N      -3.021167     -3.763930      2.137568
  C      -2.887324     -4.483346      0.872955
  C      -2.461018     -5.909135      1.159742
  N      -3.306436     -6.456991      2.250183
  C      -4.634478     -6.909096      1.758382
  C      -5.645260     -6.791048      2.885368
  N      -5.471326     -5.490351      3.531342
  Mo     -3.664608     -4.747945      3.724803
  N      -2.351469     -5.850872      4.670395
  C      -1.668113     -6.955022      3.995255
  C      -2.620486     -7.552725      2.983351
  H      -1.394153     -7.740474      4.716186
  H      -0.728230     -6.605309      3.533888
  H      -3.387105     -8.129700      3.517704
  H      -2.108881     -8.227153      2.277428
  H      -6.651101     -6.887777      2.451169
  H      -5.533305     -7.606030      3.624895
  H      -4.946646     -6.245427      0.941379
  H      -4.568781     -7.936119      1.364000
  H      -2.139851     -4.016531      0.216539
  H      -3.845360     -4.458773      0.315547
  H      -1.420520     -5.908502      1.513603
  H      -2.526419     -6.548760      0.264269
  C      -2.729372     -2.314347      2.149228
  C      -3.023927     -1.631475      0.771447
  C      -3.053603     -0.143567      0.915376
  S      -1.742790      0.825380      1.018891
  C      -4.389312      0.543173      0.898268
  O      -5.389337      0.039682      0.416089
  C      -1.311097     -2.032502      2.613751
  C      -0.197470     -2.574856      1.954526
  C       1.094091     -2.235840      2.350082
  C       1.305001     -1.351875      3.411793
  C       0.191882     -0.846497      4.067702
  F       0.375619     -0.013783      5.124375
  C      -1.110089     -1.169816      3.696711
  C      -6.668623     -4.781031      3.999516
  C      -7.687211     -4.476661      2.849340
  C      -7.090551     -3.676125      1.747622
  S      -6.702586     -4.196197      0.245675
  C      -6.627715     -2.276331      2.004435
  O      -5.870070     -2.027382      2.934651
  C      -7.374227     -5.444907      5.171911
  C      -7.448915     -4.740526      6.381054
  C      -8.108476     -5.284026      7.485867
  C      -8.695158     -6.547718      7.410048
  C      -8.614868     -7.229315      6.200131
  F      -9.185636     -8.454269      6.098031
  C      -7.979625     -6.705332      5.080994
  C      -1.863617     -5.525003      6.022218
  C      -2.247394     -6.622146      7.071331
  C      -3.708381     -6.899095      7.104109
  S      -4.460297     -8.120695      6.313654
  C      -4.605056     -5.906271      7.779780
  O      -4.267926     -4.746063      7.973256
  C      -0.377262     -5.207653      6.071716
  C       0.008625     -3.861018      6.100198
  C       1.357526     -3.508498      6.155294
  C       2.348609     -4.490795      6.168931
  C       1.946946     -5.821198      6.137544
  F       2.892314     -6.794295      6.158000
  C       0.610232     -6.201196      6.097458
  H      -3.419636     -1.862903      2.873768
  H      -4.005165     -1.972028      0.407931
  H      -2.244132     -1.905638      0.049476
  H      -4.369092      1.587185      1.285210
  H      -0.329636     -3.248653      1.107562
  H       1.951970     -2.654321      1.822209
  H       2.305693     -1.064775      3.734146
  H      -1.953065     -0.748266      4.246697
  H      -6.321648     -3.805701      4.354292
  H      -8.139138     -5.394494      2.451136
  H      -8.485428     -3.885066      3.329692
  H      -6.915296     -1.511521      1.253156
  H      -6.993320     -3.751518      6.458313
  H      -8.162401     -4.718675      8.417330
  H      -9.211568     -6.997645      8.257797
  H      -7.990641     -7.288703      4.161125
  H      -2.388528     -4.622604      6.343159
  H      -1.703267     -7.553988      6.875081
  H      -1.925482     -6.214953      8.042331
  H      -5.621258     -6.281415      8.026392
  H      -0.755044     -3.081419      6.092790
  H       1.641584     -2.456801      6.196393
  H       3.408678     -4.241460      6.215142
  H       0.373897     -7.265268      6.102941
  N      -3.882326     -3.400066      4.963563
  N      -3.988668     -2.466219      5.739591
  H      -4.381126     -2.742036      6.667290
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.923019909817
  N      -3.028043     -3.768546      2.155164
  C      -2.881749     -4.488260      0.891123
  C      -2.451686     -5.913682      1.178973
  N      -3.304106     -6.468521      2.261149
  C      -4.629511     -6.918624      1.759301
  C      -5.647444     -6.801346      2.880476
  N      -5.471371     -5.500565      3.527280
  Mo     -3.666830     -4.761155      3.737093
  N      -2.353819     -5.866414      4.682755
  C      -1.673953     -6.976361      4.012056
  C      -2.624127     -7.568055      2.994688
  H      -1.408925     -7.763158      4.735010
  H      -0.729147     -6.632519      3.556554
  H      -3.395341     -8.144313      3.522991
  H      -2.110932     -8.242436      2.289840
  H      -6.651034     -6.894196      2.440586
  H      -5.543920     -7.615968      3.620938
  H      -4.935584     -6.253991      0.940944
  H      -4.562715     -7.945403      1.364266
  H      -2.132258     -4.018826      0.238857
  H      -3.836496     -4.466799      0.327670
  H      -1.414575     -5.908996      1.542719
  H      -2.505124     -6.550615      0.280808
  C      -2.739069     -2.318295      2.167932
  C      -3.039271     -1.638102      0.789759
  C      -3.084194     -0.150662      0.932664
  S      -1.785003      0.832485      1.055079
  C      -4.423728      0.526542      0.883175
  O      -5.404710      0.018779      0.366656
  C      -1.321592     -2.028761      2.629405
  C      -0.204909     -2.559220      1.966460
  C       1.084563     -2.213393      2.363381
  C       1.290494     -1.334197      3.429909
  C       0.174540     -0.840064      4.089571
  F       0.353300     -0.012713      5.151323
  C      -1.125423     -1.169438      3.716922
  C      -6.667383     -4.778488      3.981597
  C      -7.676750     -4.470625      2.823427
  C      -7.076989     -3.659649      1.731069
  S      -6.657894     -4.175829      0.235861
  C      -6.655637     -2.246717      1.989377
  O      -5.933919     -1.966966      2.939519
  C      -7.378998     -5.439643      5.151272
  C      -7.426094     -4.751741      6.370928
  C      -8.083795     -5.298822      7.475092
  C      -8.695340     -6.549738      7.387731
  C      -8.640741     -7.215709      6.167580
  F      -9.235018     -8.428493      6.054895
  C      -8.008063     -6.687577      5.048994
  C      -1.848626     -5.525518      6.024307
  C      -2.233987     -6.607968      7.089419
  C      -3.697288     -6.867002      7.136977
  S      -4.476901     -8.072463      6.350106
  C      -4.576630     -5.853188      7.805645
  O      -4.247234     -4.681515      7.929805
  C      -0.360322     -5.217946      6.060317
  C       0.034373     -3.873740      6.071296
  C       1.385723     -3.529316      6.114735
  C       2.370489     -4.517872      6.134353
  C       1.960221     -5.845938      6.120442
  F       2.899376     -6.824829      6.146755
  C       0.620863     -6.217696      6.092004
  H      -3.428851     -1.868976      2.894071
  H      -4.015533     -1.988332      0.422156
  H      -2.256215     -1.904955      0.068184
  H      -4.423318      1.566724      1.280387
  H      -0.332499     -3.229563      1.116038
  H       1.945118     -2.622702      1.832629
  H       2.289540     -1.042399      3.753160
  H      -1.970532     -0.758520      4.271682
  H      -6.318218     -3.803165      4.335011
  H      -8.119006     -5.388109      2.414301
  H      -8.481396     -3.886999      3.302533
  H      -6.936712     -1.493799      1.223354
  H      -6.949393     -3.773535      6.456469
  H      -8.117439     -4.745405      8.414689
  H      -9.211471     -7.001787      8.234514
  H      -8.039137     -7.257578      4.120974
  H      -2.365682     -4.616742      6.340183
  H      -1.701563     -7.547701      6.898424
  H      -1.899904     -6.194349      8.053627
  H      -5.589570     -6.218956      8.079178
  H      -0.724156     -3.089259      6.058682
  H       1.676565     -2.478959      6.141774
  H       3.432369     -4.274871      6.171880
  H       0.376994     -7.279860      6.111357
  N      -3.891747     -3.413710      4.976171
  N      -3.987809     -2.481485      5.755209
  H      -4.356000     -2.764260      6.687849
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.923211038423
  N      -3.037042     -3.765961      2.173520
  C      -2.882706     -4.485172      0.907177
  C      -2.450566     -5.911144      1.193115
  N      -3.309281     -6.475642      2.267471
  C      -4.632250     -6.924046      1.755687
  C      -5.655301     -6.813476      2.874038
  N      -5.477861     -5.513477      3.524914
  Mo     -3.673621     -4.771841      3.745260
  N      -2.348355     -5.876996      4.683054
  C      -1.675661     -6.993119      4.013038
  C      -2.630231     -7.579670      2.996416
  H      -1.414110     -7.780971      4.736021
  H      -0.730095     -6.653744      3.556124
  H      -3.402672     -8.155336      3.523206
  H      -2.119803     -8.252590      2.288159
  H      -6.657922     -6.905223      2.432217
  H      -5.554422     -7.629096      3.613118
  H      -4.932978     -6.256360      0.938076
  H      -4.563390     -7.949635      1.357498
  H      -2.131180     -4.014009      0.258556
  H      -3.835627     -4.463500      0.341253
  H      -1.417188     -5.903669      1.566969
  H      -2.492698     -6.543141      0.290985
  C      -2.748997     -2.315119      2.187418
  C      -3.049863     -1.638773      0.807701
  C      -3.112654     -0.152578      0.948810
  S      -1.828229      0.848285      1.095893
  C      -4.457077      0.511299      0.864206
  O      -5.412147     -0.001458      0.304661
  C      -1.333188     -2.019699      2.649076
  C      -0.212980     -2.545704      1.990448
  C       1.074160     -2.199957      2.396756
  C       1.273593     -1.326445      3.468912
  C       0.153448     -0.835196      4.124151
  F       0.324829     -0.013580      5.191828
  C      -1.143455     -1.161475      3.740009
  C      -6.672781     -4.775307      3.961040
  C      -7.672420     -4.477641      2.791590
  C      -7.073540     -3.667270      1.698069
  S      -6.641101     -4.198246      0.212081
  C      -6.685324     -2.240241      1.943156
  O      -5.999861     -1.920700      2.906991
  C      -7.390218     -5.423785      5.132813
  C      -7.433268     -4.732120      6.350226
  C      -8.091620     -5.274004      7.456213
  C      -8.707444     -6.523005      7.372304
  C      -8.655478     -7.193583      6.154475
  F      -9.251967     -8.405751      6.047192
  C      -8.022097     -6.670580      5.033933
  C      -1.824847     -5.528779      6.015098
  C      -2.207644     -6.608198      7.089612
  C      -3.673012     -6.845348      7.164745
  S      -4.489561     -8.031251      6.387060
  C      -4.527920     -5.821726      7.852321
  O      -4.190282     -4.652282      7.970531
  C      -0.335504     -5.229666      6.041508
  C       0.065686     -3.887825      6.056152
  C       1.418689     -3.549904      6.098324
  C       2.398598     -4.543258      6.112222
  C       1.981981     -5.869317      6.093681
  F       2.916519     -6.852762      6.113424
  C       0.641004     -6.234675      6.067369
  H      -3.437955     -1.866811      2.914767
  H      -4.018803     -1.998787      0.430515
  H      -2.260700     -1.898837      0.089841
  H      -4.477192      1.552037      1.258602
  H      -0.335524     -3.214017      1.137570
  H       1.938725     -2.605784      1.869795
  H       2.271037     -1.037269      3.799313
  H      -1.990756     -0.752494      4.292537
  H      -6.323060     -3.795783      4.303721
  H      -8.099250     -5.401458      2.380795
  H      -8.487715     -3.900038      3.259501
  H      -6.956916     -1.505279      1.155887
  H      -6.950178     -3.756758      6.430230
  H      -8.123871     -4.717603      8.394115
  H      -9.224949     -6.970830      8.220508
  H      -8.051002     -7.244251      4.108058
  H      -2.336195     -4.617446      6.333273
  H      -1.690807     -7.554628      6.889232
  H      -1.851271     -6.201238      8.049003
  H      -5.510061     -6.197755      8.212607
  H      -0.689162     -3.099889      6.046503
  H       1.714060     -2.500846      6.128545
  H       3.461753     -4.305741      6.148740
  H       0.390933     -7.295315      6.084798
  N      -3.904359     -3.425808      4.987580
  N      -3.985317     -2.497027      5.771257
  H      -4.336356     -2.784936      6.706304
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.923511622220
  N      -3.039923     -3.769562      2.181373
  C      -2.874582     -4.492266      0.917961
  C      -2.440036     -5.916193      1.208497
  N      -3.306454     -6.483306      2.275419
  C      -4.626695     -6.927963      1.753874
  C      -5.656448     -6.815589      2.865460
  N      -5.476434     -5.518146      3.520747
  Mo     -3.671922     -4.780307      3.750647
  N      -2.344517     -5.886055      4.689990
  C      -1.680068     -7.009473      4.025003
  C      -2.634323     -7.590459      3.005810
  H      -1.427908     -7.797526      4.751126
  H      -0.730472     -6.678239      3.570488
  H      -3.411511     -8.162049      3.530191
  H      -2.125491     -8.265108      2.298117
  H      -6.656866     -6.901453      2.417855
  H      -5.562792     -7.632837      3.603124
  H      -4.920346     -6.258357      0.935390
  H      -4.556986     -7.953405      1.355528
  H      -2.120902     -4.019962      0.273139
  H      -3.824643     -4.475168      0.346962
  H      -1.410209     -5.905019      1.591803
  H      -2.472561     -6.548544      0.306193
  C      -2.764413     -2.315815      2.189916
  C      -3.076121     -1.646705      0.809602
  C      -3.147643     -0.160308      0.944896
  S      -1.870192      0.849195      1.095636
  C      -4.494196      0.497364      0.845538
  O      -5.438088     -0.017751      0.269402
  C      -1.349930     -2.005136      2.645752
  C      -0.226540     -2.514850      1.979988
  C       1.058426     -2.155092      2.381535
  C       1.252195     -1.284361      3.456655
  C       0.128917     -0.809882      4.119318
  F       0.295204      0.007633      5.191077
  C      -1.165468     -1.148963      3.738663
  C      -6.668285     -4.769891      3.947279
  C      -7.658557     -4.465171      2.772061
  C      -7.049811     -3.647764      1.689606
  S      -6.574856     -4.181928      0.217507
  C      -6.689228     -2.212839      1.941404
  O      -6.039355     -1.876797      2.923432
  C      -7.390492     -5.416707      5.117024
  C      -7.415236     -4.736575      6.341401
  C      -8.068263     -5.283352      7.448072
  C      -8.698734     -6.524481      7.356890
  C      -8.665501     -7.183216      6.132124
  F      -9.276242     -8.387655      6.018617
  C      -8.036009     -6.656077      5.011242
  C      -1.812285     -5.531408      6.016866
  C      -2.203146     -6.599904      7.102018
  C      -3.670710     -6.815409      7.189556
  S      -4.508573     -7.989154      6.416645
  C      -4.510358     -5.794289      7.899132
  O      -4.183429     -4.619193      7.988838
  C      -0.319808     -5.249668      6.041182
  C       0.095840     -3.912499      6.059735
  C       1.452321     -3.589320      6.107944
  C       2.421306     -4.593146      6.122620
  C       1.990309     -5.914598      6.099344
  F       2.913931     -6.908212      6.120061
  C       0.645680     -6.265400      6.068696
  H      -3.454925     -1.872154      2.919123
  H      -4.043528     -2.014361      0.435440
  H      -2.288222     -1.904981      0.089789
  H      -4.530374      1.530250      1.258789
  H      -0.344717     -3.179798      1.123993
  H       1.925376     -2.547542      1.848434
  H       2.247770     -0.984707      3.783328
  H      -2.014815     -0.750681      4.295711
  H      -6.314113     -3.791848      4.291237
  H      -8.076981     -5.388375      2.351349
  H      -8.480906     -3.893073      3.233674
  H      -6.949775     -1.487853      1.141314
  H      -6.920772     -3.767357      6.425971
  H      -8.086732     -4.736257      8.391811
  H      -9.213793     -6.975170      8.205084
  H      -8.075808     -7.221552      4.081035
  H      -2.313450     -4.612091      6.328583
  H      -1.702193     -7.554411      6.899984
  H      -1.831259     -6.195512      8.056600
  H      -5.496984     -6.165684      8.252053
  H      -0.650438     -3.116487      6.050265
  H       1.758570     -2.543618      6.142773
  H       3.486848     -4.367395      6.163883
  H       0.384086     -7.323339      6.083967
  N      -3.907969     -3.432798      4.990714
  N      -3.988920     -2.504415      5.774650
  H      -4.312366     -2.802513      6.719936
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.923294745458
  N      -3.056594     -3.767612      2.177743
  C      -2.869003     -4.494419      0.919806
  C      -2.432019     -5.914651      1.219401
  N      -3.309852     -6.485241      2.274972
  C      -4.623146     -6.930011      1.738258
  C      -5.663035     -6.820388      2.838930
  N      -5.487975     -5.528222      3.504288
  Mo     -3.685095     -4.785280      3.742067
  N      -2.347021     -5.878992      4.686173
  C      -1.692030     -7.011720      4.031500
  C      -2.644670     -7.592237      3.011494
  H      -1.448954     -7.796091      4.764507
  H      -0.739170     -6.690015      3.576654
  H      -3.426726     -8.157148      3.536381
  H      -2.137287     -8.270391      2.306261
  H      -6.659994     -6.903526      2.383307
  H      -5.571659     -7.641650      3.571923
  H      -4.909073     -6.257817      0.919364
  H      -4.546310     -7.954487      1.339133
  H      -2.107989     -4.019572      0.286309
  H      -3.811422     -4.483648      0.336021
  H      -1.407935     -5.897391      1.617307
  H      -2.449915     -6.549412      0.318311
  C      -2.780763     -2.313686      2.189737
  C      -3.066551     -1.639565      0.807549
  C      -3.105827     -0.151181      0.940815
  S      -1.807832      0.828032      1.111771
  C      -4.433233      0.539899      0.812336
  O      -5.363509      0.064122      0.183272
  C      -1.372535     -2.010563      2.672895
  C      -0.240031     -2.514266      2.017439
  C       1.040014     -2.160191      2.439861
  C       1.219478     -1.299745      3.525252
  C       0.086941     -0.830718      4.176615
  F       0.239034     -0.021091      5.256486
  C      -1.202084     -1.167174      3.776550
  C      -6.677658     -4.785805      3.941041
  C      -7.678793     -4.477568      2.776908
  C      -7.076452     -3.653781      1.695203
  S      -6.584627     -4.191098      0.229663
  C      -6.744900     -2.209625      1.948251
  O      -6.115992     -1.860269      2.936568
  C      -7.379407     -5.438671      5.120561
  C      -7.373000     -4.768894      6.351185
  C      -7.993773     -5.327635      7.470168
  C      -8.626174     -6.568234      7.383826
  C      -8.626427     -7.215308      6.152801
  F      -9.240466     -8.418534      6.045112
  C      -8.025978     -6.678212      5.020519
  C      -1.809535     -5.504226      6.003369
  C      -2.221748     -6.541123      7.113495
  C      -3.692551     -6.736927      7.188967
  S      -4.530932     -7.915200      6.421465
  C      -4.537688     -5.696219      7.859798
  O      -4.205852     -4.520215      7.920760
  C      -0.312197     -5.248972      6.022714
  C       0.123711     -3.918132      6.005143
  C       1.484945     -3.613506      6.041444
  C       2.438710     -4.630841      6.081926
  C       1.987538     -5.946175      6.093987
  F       2.896266     -6.952614      6.137623
  C       0.637981     -6.278128      6.074859
  H      -3.482331     -1.870904      2.909706
  H      -4.037207     -1.987356      0.422136
  H      -2.276671     -1.915646      0.096901
  H      -4.456368      1.569145      1.235435
  H      -0.346542     -3.167443      1.151163
  H       1.913644     -2.547163      1.913818
  H       2.210974     -1.002859      3.866576
  H      -2.057773     -0.770813      4.325101
  H      -6.320856     -3.808307      4.285734
  H      -8.091808     -5.402723      2.354559
  H      -8.504657     -3.913347      3.241021
  H      -7.007040     -1.500950      1.134550
  H      -6.878380     -3.799218      6.430561
  H      -7.987733     -4.790426      8.419687
  H      -9.118199     -7.027253      8.241219
  H      -8.084448     -7.237462      4.088216
  H      -2.294515     -4.567494      6.288859
  H      -1.732761     -7.505921      6.933171
  H      -1.847887     -6.121687      8.060525
  H      -5.541805     -6.048559      8.181719
  H      -0.611017     -3.111817      5.973171
  H       1.806242     -2.571628      6.046528
  H       3.507661     -4.420484      6.115279
  H       0.361747     -7.331779      6.115793
  N      -3.935963     -3.436444      4.977339
  N      -4.032631     -2.508879      5.760488
  H      -4.340726     -2.820648      6.714167
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.923780688539
  N      -3.043848     -3.774185      2.186722
  C      -2.856632     -4.500069      0.929324
  C      -2.423411     -5.921443      1.228051
  N      -3.302079     -6.491226      2.283334
  C      -4.615475     -6.935480      1.747401
  C      -5.656729     -6.821150      2.846701
  N      -5.479814     -5.529177      3.510230
  Mo     -3.674929     -4.791363      3.750140
  N      -2.337113     -5.886570      4.692981
  C      -1.684388     -7.019307      4.037633
  C      -2.638626     -7.598945      3.019333
  H      -1.440926     -7.803675      4.770629
  H      -0.731533     -6.699184      3.581492
  H      -3.420876     -8.162147      3.545855
  H      -2.133314     -8.278207      2.313718
  H      -6.652952     -6.901988      2.389044
  H      -5.569069     -7.642191      3.580705
  H      -4.900027     -6.264620      0.927067
  H      -4.539656     -7.960818      1.350536
  H      -2.093754     -4.026261      0.297096
  H      -3.798454     -4.486924      0.344228
  H      -1.399082     -5.906868      1.625452
  H      -2.443042     -6.555661      0.326567
  C      -2.781308     -2.318673      2.196692
  C      -3.086056     -1.649069      0.816995
  C      -3.158450     -0.161907      0.951760
  S      -1.882647      0.849270      1.098108
  C      -4.505382      0.494840      0.849407
  O      -5.446424     -0.020976      0.269930
  C      -1.373502     -2.003342      2.674113
  C      -0.239372     -2.500265      2.015792
  C       1.039373     -2.137395      2.434310
  C       1.216117     -1.274538      3.518525
  C       0.082368     -0.812838      4.172830
  F       0.231913      0.000605      5.249982
  C      -1.205562     -1.159013      3.776821
  C      -6.669411     -4.777727      3.933297
  C      -7.660052     -4.462713      2.762163
  C      -7.047108     -3.641899      1.683972
  S      -6.563761     -4.179919      0.215820
  C      -6.702820     -2.202111      1.940076
  O      -6.092440     -1.855262      2.941195
  C      -7.389652     -5.424330      5.105035
  C      -7.400902     -4.749406      6.332793
  C      -8.046108     -5.299086      7.442458
  C      -8.684440     -6.536216      7.349972
  C      -8.667302     -7.188033      6.121553
  F      -9.288459     -8.386954      6.007093
  C      -8.043373     -6.659362      4.997995
  C      -1.795713     -5.512382      6.007692
  C      -2.203600     -6.550201      7.117667
  C      -3.673936     -6.741624      7.205553
  S      -4.523751     -7.911514      6.436172
  C      -4.507122     -5.698154      7.884577
  O      -4.156358     -4.528576      7.964976
  C      -0.297642     -5.260199      6.020536
  C       0.141202     -3.930300      5.992957
  C       1.503340     -3.628522      6.019525
  C       2.455012     -4.647742      6.061420
  C       2.000879     -5.961958      6.083524
  F       2.907549     -6.970171      6.128250
  C       0.650518     -6.291020      6.072665
  H      -3.484199     -1.883705      2.920084
  H      -4.052036     -2.016644      0.438463
  H      -2.295610     -1.908713      0.100650
  H      -4.552968      1.517544      1.286445
  H      -0.344064     -3.155442      1.150773
  H       1.913983     -2.519163      1.906101
  H       2.206501     -0.969907      3.856257
  H      -2.062221     -0.766480      4.326547
  H      -6.309234     -3.802943      4.281586
  H      -8.078377     -5.384325      2.337239
  H      -8.484388     -3.892950      3.222021
  H      -6.946805     -1.493732      1.120008
  H      -6.904371     -3.781098      6.416474
  H      -8.054426     -4.757649      8.389584
  H      -9.194708     -6.988546      8.200215
  H      -8.091691     -7.220617      4.065976
  H      -2.277013     -4.573900      6.294456
  H      -1.720102     -7.516414      6.929997
  H      -1.820039     -6.134793      8.062390
  H      -5.506997     -6.045944      8.222822
  H      -0.591783     -3.122395      5.959144
  H       1.826933     -2.587356      6.015637
  H       3.524611     -4.439724      6.087745
  H       0.372640     -7.344023      6.119986
  N      -3.924229     -3.442935      4.985967
  N      -4.018731     -2.515692      5.769942
  H      -4.316384     -2.826345      6.726520
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.923558223420
  N      -3.045035     -3.771510      2.193232
  C      -2.863737     -4.494629      0.933004
  C      -2.429189     -5.917509      1.226213
  N      -3.302668     -6.491245      2.284613
  C      -4.618180     -6.937218      1.753777
  C      -5.656334     -6.824347      2.857409
  N      -5.477273     -5.531346      3.518556
  Mo     -3.671106     -4.794028      3.755055
  N      -2.324990     -5.889297      4.689467
  C      -1.673163     -7.019360      4.028245
  C      -2.633340     -7.599165      3.014966
  H      -1.423935     -7.805062      4.758115
  H      -0.722556     -6.697576      3.568446
  H      -3.411721     -8.163990      3.545302
  H      -2.131326     -8.277360      2.305913
  H      -6.654042     -6.905826      2.402687
  H      -5.567167     -7.645370      3.591617
  H      -4.906278     -6.266767      0.934071
  H      -4.543176     -7.962446      1.356454
  H      -2.102761     -4.019804      0.298512
  H      -3.807646     -4.479443      0.351154
  H      -1.402934     -5.903724      1.618681
  H      -2.452106     -6.549023      0.322923
  C      -2.789559     -2.314365      2.200528
  C      -3.101822     -1.651817      0.819491
  C      -3.180209     -0.164507      0.949167
  S      -1.908850      0.852587      1.092559
  C      -4.529766      0.486274      0.845415
  O      -5.450209     -0.013635      0.220431
  C      -1.382456     -1.985974      2.669696
  C      -0.246491     -2.475553      2.009137
  C       1.029968     -2.096793      2.420075
  C       1.202713     -1.225894      3.499044
  C       0.067650     -0.772984      4.156857
  F       0.212935      0.048296      5.228446
  C      -1.218404     -1.133602      3.767308
  C      -6.667653     -4.774935      3.932597
  C      -7.653962     -4.471575      2.755795
  C      -7.039940     -3.658915      1.671467
  S      -6.568401     -4.204619      0.202459
  C      -6.687811     -2.221183      1.921989
  O      -6.089386     -1.869498      2.928936
  C      -7.397692     -5.411566      5.103368
  C      -7.435177     -4.719283      6.320741
  C      -8.103002     -5.253993      7.424340
  C      -8.734129     -6.495180      7.337408
  C      -8.689296     -7.164985      6.119191
  F      -9.304076     -8.367625      6.009360
  C      -8.045632     -6.649679      5.000618
  C      -1.780649     -5.528190      6.007346
  C      -2.177996     -6.583225      7.105039
  C      -3.646335     -6.771745      7.215888
  S      -4.516306     -7.921571      6.438233
  C      -4.458138     -5.745213      7.942987
  O      -4.098767     -4.579999      8.048916
  C      -0.282157     -5.277064      6.022418
  C       0.162150     -3.948701      6.023246
  C       1.525603     -3.653841      6.066258
  C       2.472961     -4.677493      6.093289
  C       2.013501     -5.989524      6.086381
  F       2.915671     -7.002265      6.119135
  C       0.661929     -6.312226      6.061078
  H      -3.491849     -1.880737      2.924818
  H      -4.067302     -2.025200      0.445997
  H      -2.312664     -1.910449      0.100922
  H      -4.561202      1.532053      1.225126
  H      -0.348535     -3.137197      1.148546
  H       1.906240     -2.472518      1.890237
  H       2.191382     -0.908603      3.830050
  H      -2.077162     -0.744848      4.316295
  H      -6.309963     -3.797468      4.274739
  H      -8.073047     -5.395737      2.337329
  H      -8.477831     -3.897250      3.211177
  H      -6.915345     -1.516456      1.093637
  H      -6.945521     -3.747062      6.399178
  H      -8.133635     -4.698200      8.362716
  H      -9.259951     -6.937019      8.183654
  H      -8.077211     -7.222099      4.074022
  H      -2.261128     -4.594417      6.309738
  H      -1.701376     -7.547987      6.893050
  H      -1.777979     -6.185721      8.050574
  H      -5.455288     -6.095449      8.285146
  H      -0.566976     -3.136991      6.002893
  H       1.853699     -2.614729      6.087166
  H       3.543190     -4.474628      6.131588
  H       0.379635     -7.364702      6.089385
  N      -3.917405     -3.448301      4.995281
  N      -4.001268     -2.523144      5.782617
  H      -4.287474     -2.827069      6.740543
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.923959048320
  N      -3.052579     -3.767248      2.188694
  C      -2.864311     -4.490665      0.929057
  C      -2.429636     -5.913353      1.223755
  N      -3.306485     -6.489604      2.278439
  C      -4.620098     -6.935993      1.742632
  C      -5.661025     -6.826128      2.844112
  N      -5.483642     -5.534353      3.508208
  Mo     -3.678486     -4.794371      3.746774
  N      -2.326700     -5.884545      4.681650
  C      -1.677895     -7.018165      4.023754
  C      -2.638480     -7.597694      3.010283
  H      -1.431471     -7.802962      4.755500
  H      -0.725910     -6.700084      3.564175
  H      -3.418134     -8.160568      3.540877
  H      -2.137156     -8.277172      2.301964
  H      -6.658009     -6.908001      2.387951
  H      -5.571333     -7.648508      3.576566
  H      -4.906374     -6.264392      0.923125
  H      -4.542650     -7.960602      1.344220
  H      -2.099941     -4.015383      0.299015
  H      -3.805116     -4.475880      0.342234
  H      -1.405177     -5.898366      1.620743
  H      -2.447728     -6.544393      0.320048
  C      -2.794716     -2.310062      2.198345
  C      -3.091261     -1.645254      0.815237
  C      -3.154561     -0.157101      0.944616
  S      -1.873665      0.845378      1.103428
  C      -4.494014      0.510850      0.818752
  O      -5.424972      0.007041      0.212494
  C      -1.391102     -1.984215      2.679667
  C      -0.250213     -2.473056      2.027118
  C       1.023082     -2.094437      2.447974
  C       1.187650     -1.223964      3.528585
  C       0.047642     -0.771465      4.178195
  F       0.184522      0.050245      5.250490
  C      -1.235335     -1.132657      3.779052
  C      -6.672545     -4.781051      3.929368
  C      -7.667679     -4.483590      2.759509
  C      -7.061824     -3.675585      1.666769
  S      -6.594139     -4.232020      0.200568
  C      -6.712696     -2.235130      1.908311
  O      -6.119770     -1.873103      2.914269
  C      -7.388811     -5.417947      5.108682
  C      -7.411166     -4.726471      6.326983
  C      -8.060218     -5.264805      7.439911
  C      -8.688018     -6.508256      7.361037
  C      -8.658148     -7.177297      6.141963
  F      -9.269011     -8.382689      6.040673
  C      -8.032339     -6.659042      5.014625
  C      -1.782114     -5.517616      5.997559
  C      -2.192841     -6.559381      7.103961
  C      -3.662702     -6.740077      7.204818
  S      -4.531068     -7.890067      6.425494
  C      -4.478548     -5.703358      7.912387
  O      -4.110611     -4.540887      8.020895
  C      -0.281288     -5.279778      6.016101
  C       0.174602     -3.955414      6.004090
  C       1.540332     -3.671717      6.050267
  C       2.478718     -4.702997      6.093454
  C       2.007894     -6.011032      6.098974
  F       2.901108     -7.031086      6.147187
  C       0.653746     -6.322469      6.070841
  H      -3.501765     -1.874856      2.917139
  H      -4.057149     -2.009204      0.433521
  H      -2.299012     -1.911603      0.102967
  H      -4.539364      1.536190      1.249558
  H      -0.345819     -3.133580      1.164911
  H       1.903368     -2.469469      1.924346
  H       2.173884     -0.906352      3.866497
  H      -2.098227     -0.743355      4.321250
  H      -6.314665     -3.801908      4.266858
  H      -8.087570     -5.410393      2.347777
  H      -8.489673     -3.908738      3.217556
  H      -6.935140     -1.540007      1.070601
  H      -6.923102     -3.752891      6.398896
  H      -8.079089     -4.710302      8.379339
  H      -9.199560     -6.952844      8.214569
  H      -8.072821     -7.231878      4.088753
  H      -2.254982     -4.576828      6.289911
  H      -1.720152     -7.528464      6.903368
  H      -1.796373     -6.155403      8.048233
  H      -5.477480     -6.048249      8.255478
  H      -0.547379     -3.137760      5.970411
  H       1.877161     -2.635226      6.060598
  H       3.550489     -4.509043      6.134638
  H       0.362655     -7.372187      6.109617
  N      -3.929871     -3.449318      4.987089
  N      -4.014752     -2.525543      5.775597
  H      -4.295015     -2.830832      6.735567
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.923878390377
  N      -3.049255     -3.779241      2.201632
  C      -2.843870     -4.502919      0.945851
  C      -2.410597     -5.924756      1.245247
  N      -3.297761     -6.502296      2.289858
  C      -4.606946     -6.944799      1.741323
  C      -5.658272     -6.829873      2.831867
  N      -5.479651     -5.541243      3.500397
  Mo     -3.675083     -4.810022      3.755654
  N      -2.327014     -5.898624      4.696365
  C      -1.685522     -7.040631      4.047459
  C      -2.641713     -7.613843      3.027128
  H      -1.452502     -7.825119      4.784025
  H      -0.726693     -6.733658      3.594513
  H      -3.428898     -8.170961      3.552904
  H      -2.139989     -8.296881      2.322586
  H      -6.650699     -6.903916      2.365011
  H      -5.580810     -7.654181      3.563065
  H      -4.883669     -6.272292      0.919521
  H      -4.528068     -7.969615      1.344033
  H      -2.072482     -4.026669      0.325606
  H      -3.777302     -4.490309      0.346892
  H      -1.390328     -5.908912      1.652857
  H      -2.418872     -6.555738      0.341308
  C      -2.806163     -2.320515      2.214373
  C      -3.111776     -1.654309      0.834234
  C      -3.202932     -0.167567      0.968723
  S      -1.942398      0.859771      1.128109
  C      -4.556335      0.473973      0.857309
  O      -5.477818     -0.040538      0.245783
  C      -1.406457     -1.986150      2.703308
  C      -0.259783     -2.460695      2.049645
  C       1.009534     -2.076896      2.477227
  C       1.164763     -1.213923      3.565055
  C       0.019553     -0.775047      4.214925
  F       0.148006      0.040386      5.292681
  C      -1.259938     -1.145006      3.810907
  C      -6.664874     -4.778263      3.912855
  C      -7.649619     -4.460108      2.739399
  C      -7.026846     -3.643334      1.662625
  S      -6.519447     -4.194404      0.207144
  C      -6.689031     -2.202015      1.920060
  O      -6.141055     -1.838388      2.950770
  C      -7.389291     -5.417602      5.086558
  C      -7.386890     -4.746075      6.316214
  C      -8.029780     -5.294082      7.428122
  C      -8.678754     -6.525670      7.335822
  C      -8.673977     -7.174257      6.105526
  F      -9.304491     -8.368341      5.991617
  C      -8.052159     -6.647535      4.979803
  C      -1.771602     -5.506731      5.998594
  C      -2.201200     -6.508268      7.134898
  C      -3.674008     -6.672794      7.224412
  S      -4.546082     -7.824926      6.450968
  C      -4.490479     -5.609617      7.889463
  O      -4.113629     -4.446823      7.963847
  C      -0.266993     -5.291621      6.001809
  C       0.202687     -3.974726      5.915627
  C       1.571156     -3.703091      5.927229
  C       2.499526     -4.740787      6.014531
  C       2.015126     -6.042044      6.094649
  F       2.898386     -7.067961      6.183254
  C       0.657423     -6.340458      6.097723
  H      -3.520398     -1.895954      2.933010
  H      -4.071400     -2.033508      0.451168
  H      -2.315854     -1.904368      0.120459
  H      -4.618702      1.496604      1.292361
  H      -0.347631     -3.114248      1.181435
  H       1.893688     -2.441212      1.952600
  H       2.147653     -0.890759      3.907551
  H      -2.127054     -0.766975      4.354629
  H      -6.299260     -3.804843      4.259260
  H      -8.072611     -5.379287      2.314154
  H      -8.471617     -3.885162      3.196676
  H      -6.879327     -1.511145      1.070911
  H      -6.882395     -3.781812      6.399457
  H      -8.028457     -4.755793      8.377107
  H      -9.187192     -6.976616      8.187879
  H      -8.109204     -7.206088      4.046430
  H      -2.225980     -4.548294      6.262460
  H      -1.737739     -7.487599      6.965351
  H      -1.807063     -6.079994      8.069153
  H      -5.497152     -5.934873      8.229250
  H      -0.511319     -3.152333      5.844114
  H       1.917782     -2.670508      5.874354
  H       3.573694     -4.556718      6.031021
  H       0.357214     -7.384314      6.189861
  N      -3.934425     -3.465488      4.994211
  N      -4.024896     -2.543541      5.783952
  H      -4.272532     -2.862266      6.751753
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.924148323954
  N      -3.056295     -3.773361      2.197068
  C      -2.853390     -4.496357      0.940080
  C      -2.418698     -5.918586      1.237591
  N      -3.301382     -6.498060      2.285456
  C      -4.611035     -6.945065      1.741156
  C      -5.659647     -6.832592      2.835002
  N      -5.483253     -5.542325      3.501232
  Mo     -3.678912     -4.806291      3.751052
  N      -2.322885     -5.890266      4.687865
  C      -1.679699     -7.029948      4.036443
  C      -2.638827     -7.607063      3.020659
  H      -1.440872     -7.813768      4.771999
  H      -0.723356     -6.720211      3.580058
  H      -3.422088     -8.166043      3.550236
  H      -2.138057     -8.289321      2.314665
  H      -6.653252     -6.910836      2.371081
  H      -5.577291     -7.656038      3.566878
  H      -4.891906     -6.274301      0.919290
  H      -4.530405     -7.970029      1.344555
  H      -2.082514     -4.019849      0.319073
  H      -3.787435     -4.483182      0.342141
  H      -1.396982     -5.902253      1.641505
  H      -2.429289     -6.549081      0.333359
  C      -2.807578     -2.315177      2.211226
  C      -3.099094     -1.647843      0.828491
  C      -3.172624     -0.159841      0.960575
  S      -1.899896      0.851403      1.125213
  C      -4.516074      0.499392      0.834048
  O      -5.438723     -0.004702      0.215486
  C      -1.409655     -1.985007      2.707642
  C      -0.260652     -2.464263      2.061631
  C       1.006984     -2.080733      2.494338
  C       1.158163     -1.213330      3.579477
  C       0.010630     -0.770422      4.222357
  F       0.134365      0.050152      5.296613
  C      -1.267335     -1.140174      3.813304
  C      -6.670865     -4.783028      3.914803
  C      -7.661971     -4.477460      2.743606
  C      -7.049124     -3.666966      1.656120
  S      -6.566149     -4.222924      0.194405
  C      -6.706864     -2.225619      1.903513
  O      -6.155827     -1.857129      2.930653
  C      -7.392490     -5.417282      5.092974
  C      -7.409089     -4.728509      6.312904
  C      -8.058378     -5.266781      7.425829
  C      -8.693078     -6.506605      7.344975
  C      -8.669245     -7.172493      6.124119
  F      -9.286697     -8.374347      6.020825
  C      -8.042416     -6.654861      4.996991
  C      -1.768717     -5.506495      5.993284
  C      -2.188964     -6.522831      7.120526
  C      -3.660088     -6.692249      7.223288
  S      -4.537809     -7.836513      6.444039
  C      -4.468489     -5.651503      7.931052
  O      -4.089677     -4.491874      8.039473
  C      -0.264414     -5.288070      5.997109
  C       0.205283     -3.970470      5.922471
  C       1.573935     -3.699310      5.939682
  C       2.502238     -4.737652      6.019366
  C       2.017773     -6.039294      6.087191
  F       2.900883     -7.065944      6.168712
  C       0.660102     -6.337433      6.085719
  H      -3.523924     -1.886605      2.925170
  H      -4.060901     -2.016647      0.440998
  H      -2.302078     -1.907744      0.119357
  H      -4.569560      1.523246      1.267324
  H      -0.345521     -3.121045      1.195478
  H       1.893256     -2.448403      1.975636
  H       2.139828     -0.889691      3.925055
  H      -2.136779     -0.757956      4.350288
  H      -6.309403     -3.805992      4.254735
  H      -8.085881     -5.400667      2.328059
  H      -8.482328     -3.900775      3.201931
  H      -6.893758     -1.539992      1.049377
  H      -6.916564     -3.757307      6.386779
  H      -8.072826     -4.714803      8.366823
  H      -9.205366     -6.950674      8.198328
  H      -8.086772     -7.225666      4.070228
  H      -2.225248     -4.552086      6.267633
  H      -1.725460     -7.499162      6.934071
  H      -1.786965     -6.106207      8.056662
  H      -5.475737     -5.984246      8.260756
  H      -0.508461     -3.147331      5.857428
  H       1.920835     -2.666630      5.897362
  H       3.576374     -4.553782      6.039717
  H       0.359923     -7.382038      6.169220
  N      -3.939039     -3.462604      4.990931
  N      -4.027708     -2.541054      5.780881
  H      -4.276664     -2.855157      6.748771
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.924153556486
  N      -3.054950     -3.765721      2.194233
  C      -2.854131     -4.487490      0.935368
  C      -2.419006     -5.910558      1.230340
  N      -3.300043     -6.492174      2.279236
  C      -4.610713     -6.939745      1.736470
  C      -5.657544     -6.830720      2.833027
  N      -5.481405     -5.540623      3.500036
  Mo     -3.676248     -4.803171      3.745864
  N      -2.313894     -5.885754      4.679059
  C      -1.673001     -7.025980      4.026209
  C      -2.634751     -7.601675      3.011664
  H      -1.434275     -7.810963      4.760720
  H      -0.716483     -6.717551      3.569328
  H      -3.416743     -8.161293      3.542323
  H      -2.135575     -8.283306      2.303949
  H      -6.652268     -6.910618      2.371516
  H      -5.571888     -7.654924      3.563817
  H      -4.893346     -6.267996      0.915881
  H      -4.529831     -7.964017      1.338096
  H      -2.083169     -4.010614      0.314346
  H      -3.788421     -4.473140      0.338095
  H      -1.396634     -5.894774      1.632552
  H      -2.430965     -6.539626      0.325181
  C      -2.813687     -2.305598      2.206077
  C      -3.109201     -1.644941      0.821285
  C      -3.183243     -0.156628      0.947851
  S      -1.910233      0.855790      1.103584
  C      -4.527265      0.501332      0.821357
  O      -5.450308     -0.005368      0.205327
  C      -1.417746     -1.962037      2.696524
  C      -0.266336     -2.435257      2.050723
  C       0.998484     -2.036442      2.477653
  C       1.144025     -1.161876      3.558007
  C      -0.005778     -0.727449      4.202655
  F       0.112293      0.098494      5.273328
  C      -1.281212     -1.109027      3.796909
  C      -6.668810     -4.784295      3.919046
  C      -7.668062     -4.487978      2.752724
  C      -7.065516     -3.685165      1.653482
  S      -6.604917     -4.249870      0.188112
  C      -6.713295     -2.244578      1.890316
  O      -6.161639     -1.871685      2.915427
  C      -7.383668     -5.415105      5.102965
  C      -7.410225     -4.713976      6.315647
  C      -8.056506     -5.247370      7.432569
  C      -8.677252     -6.494989      7.363368
  C      -8.643019     -7.173492      6.149655
  F      -9.246305     -8.383462      6.057770
  C      -8.019653     -6.660585      5.018473
  C      -1.763704     -5.514037      5.990622
  C      -2.196252     -6.531620      7.111319
  C      -3.667363     -6.696201      7.204241
  S      -4.539625     -7.837383      6.415735
  C      -4.476506     -5.644632      7.894334
  O      -4.084331     -4.490252      8.012088
  C      -0.257019     -5.311530      6.008685
  C       0.232105     -4.000094      5.957694
  C       1.604358     -3.749536      6.001980
  C       2.516673     -4.801844      6.081548
  C       2.012959     -6.096680      6.124387
  F       2.879958     -7.136896      6.207156
  C       0.651501     -6.374680      6.099222
  H      -3.531167     -1.878585      2.919616
  H      -4.071530     -2.016378      0.437761
  H      -2.313410     -1.906802      0.111352
  H      -4.577251      1.530574      1.241919
  H      -0.347877     -3.098273      1.188909
  H       1.887088     -2.398528      1.958983
  H       2.123443     -0.826738      3.898959
  H      -2.153995     -0.729229      4.330271
  H      -6.309147     -3.804739      4.253073
  H      -8.095062     -5.414278      2.347325
  H      -8.484832     -3.908097      3.213634
  H      -6.891962     -1.563960      1.030349
  H      -6.927763     -3.737081      6.380462
  H      -8.079054     -4.685950      8.367796
  H      -9.186387     -6.935809      8.220278
  H      -8.055492     -7.241330      4.097433
  H      -2.213139     -4.557244      6.268538
  H      -1.734905     -7.509272      6.926117
  H      -1.799572     -6.118077      8.051033
  H      -5.485852     -5.969997      8.225137
  H      -0.468565     -3.165773      5.894961
  H       1.966621     -2.722041      5.980936
  H       3.592817     -4.633694      6.122011
  H       0.335408     -7.415723      6.167228
  N      -3.935468     -3.462173      4.989760
  N      -4.023626     -2.541347      5.780139
  H      -4.263540     -2.850111      6.750337
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.924310147478
  N      -3.061375     -3.769131      2.202010
  C      -2.852842     -4.490039      0.944161
  C      -2.415936     -5.912663      1.239815
  N      -3.298743     -6.497267      2.285440
  C      -4.607392     -6.945568      1.738579
  C      -5.657576     -6.836671      2.831842
  N      -5.482100     -5.547253      3.500133
  Mo     -3.678090     -4.810674      3.751893
  N      -2.311667     -5.889201      4.683894
  C      -1.673453     -7.032295      4.033723
  C      -2.635009     -7.607145      3.018623
  H      -1.437497     -7.816670      4.769901
  H      -0.715171     -6.727555      3.577981
  H      -3.418066     -8.165738      3.548879
  H      -2.136018     -8.289565      2.311537
  H      -6.650719     -6.914769      2.366638
  H      -5.575423     -7.661527      3.562131
  H      -4.888061     -6.273955      0.917206
  H      -4.524657     -7.969729      1.340412
  H      -2.079256     -4.011734      0.327526
  H      -3.783804     -4.477182      0.341510
  H      -1.394762     -5.895434      1.645028
  H      -2.423767     -6.540850      0.333987
  C      -2.823246     -2.308755      2.217178
  C      -3.111543     -1.645765      0.831784
  C      -3.186524     -0.157353      0.959524
  S      -1.915074      0.855005      1.126635
  C      -4.528950      0.501548      0.822690
  O      -5.445993     -0.002287      0.195419
  C      -1.430784     -1.964265      2.718057
  C      -0.274517     -2.433221      2.077628
  C       0.986870     -2.032275      2.512432
  C       1.124385     -1.158418      3.594444
  C      -0.029910     -0.727703      4.233486
  F       0.080351      0.098453      5.304528
  C      -1.302246     -1.113879      3.821319
  C      -6.669598     -4.786759      3.911313
  C      -7.662401     -4.489478      2.739970
  C      -7.051637     -3.686257      1.645649
  S      -6.567878     -4.253421      0.188430
  C      -6.706598     -2.244472      1.886356
  O      -6.186046     -1.865960      2.925768
  C      -7.391150     -5.414660      5.092920
  C      -7.421242     -4.712329      6.304792
  C      -8.073516     -5.243445      7.419404
  C      -8.696896     -6.489651      7.348650
  C      -8.659173     -7.169156      6.135612
  F      -9.265136     -8.377653      6.041986
  C      -8.029690     -6.658692      5.006717
  C      -1.752395     -5.507093      5.987578
  C      -2.186043     -6.511150      7.120872
  C      -3.657663     -6.670651      7.220000
  S      -4.538953     -7.808676      6.435768
  C      -4.459335     -5.618481      7.916779
  O      -4.063615     -4.464547      8.029946
  C      -0.244159     -5.314335      5.992207
  C       0.250744     -4.007269      5.900113
  C       1.624251     -3.762101      5.921928
  C       2.532504     -4.816307      6.021968
  C       2.023070     -6.107159      6.105978
  F       2.886063     -7.149019      6.207312
  C       0.659980     -6.379214      6.101740
  H      -3.546383     -1.884201      2.926628
  H      -4.071669     -2.016977      0.442539
  H      -2.312097     -1.906360      0.125585
  H      -4.584635      1.527157      1.251297
  H      -0.349551     -3.094778      1.214116
  H       1.879141     -2.391177      1.997861
  H       2.101011     -0.820246      3.940464
  H      -2.178896     -0.737949      4.351047
  H      -6.309716     -3.807213      4.245324
  H      -8.088465     -5.415092      2.332125
  H      -8.480693     -3.908720      3.196925
  H      -6.859948     -1.569278      1.017320
  H      -6.937304     -3.736257      6.370978
  H      -8.099046     -4.681065      8.353993
  H      -9.210835     -6.928481      8.203710
  H      -8.063234     -7.240083      4.085994
  H      -2.192576     -4.543473      6.257109
  H      -1.729377     -7.492232      6.942521
  H      -1.784035     -6.090155      8.054910
  H      -5.471089     -5.938261      8.245181
  H      -0.446595     -3.171565      5.819647
  H       1.990563     -2.737052      5.866322
  H       3.609802     -4.652466      6.045977
  H       0.340205     -7.416803      6.199178
  N      -3.942418     -3.471103      4.996493
  N      -4.031224     -2.551810      5.788172
  H      -4.251680     -2.864925      6.762324
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.924398445378
  N      -3.062991     -3.769113      2.203703
  C      -2.842817     -4.488921      0.947303
  C      -2.407765     -5.912156      1.244658
  N      -3.295458     -6.499133      2.285034
  C      -4.600670     -6.948455      1.730941
  C      -5.656636     -6.839207      2.818542
  N      -5.483416     -5.550705      3.489063
  Mo     -3.679868     -4.815900      3.748760
  N      -2.307636     -5.886970      4.681737
  C      -1.674420     -7.036049      4.037670
  C      -2.635206     -7.609484      3.020847
  H      -1.445001     -7.819228      4.777310
  H      -0.712494     -6.738771      3.584619
  H      -3.420768     -8.165553      3.550160
  H      -2.136483     -8.293810      2.315439
  H      -6.647298     -6.916497      2.348050
  H      -5.577877     -7.664838      3.548202
  H      -4.877005     -6.277614      0.907674
  H      -4.514890     -7.972745      1.333825
  H      -2.062304     -4.010712      0.339350
  H      -3.767355     -4.475367      0.334759
  H      -1.388701     -5.895586      1.655080
  H      -2.410729     -6.539226      0.338034
  C      -2.831578     -2.308294      2.225152
  C      -3.104821     -1.641571      0.838391
  C      -3.189584     -0.153662      0.968867
  S      -1.926024      0.866415      1.147237
  C      -4.536104      0.496532      0.832292
  O      -5.450592     -0.013886      0.206602
  C      -1.447696     -1.961562      2.748746
  C      -0.281129     -2.430257      2.126977
  C       0.972755     -2.027463      2.581006
  C       1.092448     -1.151196      3.663232
  C      -0.071963     -0.720491      4.283818
  F       0.020917      0.109739      5.352724
  C      -1.337413     -1.111159      3.853562
  C      -6.669363     -4.789541      3.901294
  C      -7.667690     -4.489972      2.734600
  C      -7.060841     -3.693580      1.632694
  S      -6.593681     -4.268428      0.172794
  C      -6.708520     -2.252266      1.865609
  O      -6.220003     -1.864275      2.916728
  C      -7.387380     -5.414119      5.087096
  C      -7.419903     -4.704444      6.294742
  C      -8.064916     -5.234050      7.414337
  C      -8.679707     -6.485073      7.352535
  C      -8.639995     -7.171492      6.143519
  F      -9.236822     -8.385203      6.058672
  C      -8.016439     -6.663528      5.010229
  C      -1.743704     -5.494411      5.978954
  C      -2.190924     -6.476866      7.127231
  C      -3.663922     -6.629724      7.221950
  S      -4.547216     -7.768885      6.440301
  C      -4.461540     -5.578975      7.923752
  O      -4.051822     -4.431732      8.057952
  C      -0.232275     -5.324001      5.973947
  C       0.277918     -4.029774      5.810649
  C       1.653920     -3.800797      5.806084
  C       2.550373     -4.859714      5.953720
  C       2.025821     -6.138356      6.108305
  F       2.877185     -7.184582      6.253125
  C       0.659305     -6.393470      6.128594
  H      -3.567174     -1.888943      2.925138
  H      -4.058641     -2.016330      0.437222
  H      -2.296123     -1.896209      0.140813
  H      -4.598825      1.521528      1.261376
  H      -0.342553     -3.093901      1.263957
  H       1.873355     -2.386308      2.081112
  H       2.063138     -0.809821      4.022731
  H      -2.223222     -0.735635      4.368306
  H      -6.307029     -3.810202      4.233259
  H      -8.102675     -5.414550      2.334024
  H      -8.479071     -3.902723      3.195381
  H      -6.822179     -1.590387      0.980407
  H      -6.942089     -3.724884      6.354692
  H      -8.091806     -4.666784      8.345906
  H      -9.188166     -6.922550      8.211558
  H      -8.046030     -7.251767      4.093955
  H      -2.167004     -4.518704      6.232881
  H      -1.739240     -7.462847      6.964342
  H      -1.790145     -6.044208      8.056360
  H      -5.485133     -5.886589      8.225956
  H      -0.409817     -3.190850      5.689356
  H       2.030802     -2.784221      5.690556
  H       3.629776     -4.708560      5.959030
  H       0.328571     -7.421474      6.277558
  N      -3.952639     -3.478456      4.994794
  N      -4.047928     -2.560093      5.785552
  H      -4.243258     -2.874413      6.766470
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.924525132281
  N      -3.072729     -3.771466      2.212748
  C      -2.844813     -4.490018      0.957059
  C      -2.404285     -5.912235      1.254295
  N      -3.291911     -6.504014      2.292074
  C      -4.595813     -6.954502      1.735167
  C      -5.654197     -6.845898      2.820554
  N      -5.480757     -5.557383      3.491777
  Mo     -3.678950     -4.824253      3.757565
  N      -2.302852     -5.892803      4.688300
  C      -1.672512     -7.045000      4.046453
  C      -2.632263     -7.615426      3.027114
  H      -1.447993     -7.828740      4.787281
  H      -0.707592     -6.751998      3.596998
  H      -3.418901     -8.172514      3.553750
  H      -2.132593     -8.299080      2.321708
  H      -6.643644     -6.920898      2.347046
  H      -5.579287     -7.671781      3.550050
  H      -4.871442     -6.284158      0.911254
  H      -4.508502     -7.978627      1.337993
  H      -2.063890     -4.008711      0.351852
  H      -3.766847     -4.480173      0.340402
  H      -1.386033     -5.892385      1.666687
  H      -2.402661     -6.537873      0.346662
  C      -2.848970     -2.309300      2.235309
  C      -3.118591     -1.644889      0.846182
  C      -3.199786     -0.156230      0.972473
  S      -1.934106      0.859775      1.159311
  C      -4.540320      0.500553      0.812654
  O      -5.444530     -0.002689      0.166331
  C      -1.469278     -1.952268      2.762210
  C      -0.297684     -2.409248      2.141270
  C       0.951398     -1.990839      2.593903
  C       1.061336     -1.111035      3.674331
  C      -0.107408     -0.694093      4.296089
  F      -0.023305      0.138709      5.363169
  C      -1.368680     -1.099649      3.866446
  C      -6.666728     -4.791466      3.896847
  C      -7.658178     -4.488271      2.724741
  C      -7.042447     -3.686690      1.632281
  S      -6.541732     -4.257558      0.181419
  C      -6.704970     -2.243236      1.873809
  O      -6.260840     -1.848776      2.942874
  C      -7.393168     -5.415906      5.077544
  C      -7.430207     -4.708923      6.286499
  C      -8.085028     -5.238383      7.400636
  C      -8.704315     -6.486779      7.332350
  C      -8.659511     -7.170604      6.121998
  F      -9.261003     -8.381508      6.030153
  C      -8.026961     -6.662435      4.993852
  C      -1.727148     -5.493442      5.978474
  C      -2.177886     -6.459978      7.138482
  C      -3.650915     -6.604960      7.239180
  S      -4.543974     -7.738271      6.460829
  C      -4.437467     -5.544069      7.937385
  O      -4.017773     -4.399080      8.062622
  C      -0.213637     -5.341064      5.963036
  C       0.311075     -4.058307      5.760639
  C       1.689494     -3.845876      5.746823
  C       2.574086     -4.910645      5.922237
  C       2.035102     -6.178055      6.114364
  F       2.874568     -7.229532      6.287275
  C       0.665596     -6.416036      6.145820
  H      -3.589894     -1.892674      2.931355
  H      -4.071603     -2.019380      0.442803
  H      -2.308181     -1.902070      0.151451
  H      -4.606591      1.524173      1.244386
  H      -0.351778     -3.074693      1.279140
  H       1.855917     -2.339888      2.094124
  H       2.027892     -0.756233      4.032102
  H      -2.259342     -0.733945      4.379835
  H      -6.305129     -3.812356      4.230255
  H      -8.090869     -5.411320      2.318397
  H      -8.471299     -3.902360      3.184020
  H      -6.784110     -1.584701      0.982518
  H      -6.949352     -3.731245      6.352167
  H      -8.116048     -4.672512      8.332968
  H      -9.220295     -6.923875      8.187059
  H      -8.054608     -7.248045      4.075659
  H      -2.137367     -4.510268      6.225866
  H      -1.731902     -7.450169      6.985513
  H      -1.772933     -6.018326      8.061448
  H      -5.459863     -5.842642      8.251986
  H      -0.366835     -3.214652      5.618243
  H       2.077103     -2.837072      5.603088
  H       3.655163     -4.771846      5.921180
  H       0.323239     -7.435276      6.325545
  N      -3.956353     -3.488656      5.005398
  N      -4.052921     -2.570856      5.796191
  H      -4.213502     -2.888158      6.782135
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.924646961744
  N      -3.074331     -3.765691      2.212466
  C      -2.846130     -4.482603      0.955709
  C      -2.404932     -5.905268      1.250979
  N      -3.291149     -6.499299      2.289130
  C      -4.595131     -6.950093      1.732670
  C      -5.651877     -6.845528      2.819705
  N      -5.479392     -5.558165      3.493346
  Mo     -3.677486     -4.822445      3.756104
  N      -2.295062     -5.888080      4.682612
  C      -1.667435     -7.041323      4.039935
  C      -2.628986     -7.610920      3.021666
  H      -1.442783     -7.825331      4.780493
  H      -0.702771     -6.749323      3.589350
  H      -3.414322     -8.169805      3.548382
  H      -2.129953     -8.292954      2.314261
  H      -6.642139     -6.921007      2.347703
  H      -5.573867     -7.672954      3.547227
  H      -4.872176     -6.278353      0.910244
  H      -4.507066     -7.973255      1.333249
  H      -2.064718     -4.000587      0.351526
  H      -3.767828     -4.472389      0.338702
  H      -1.386183     -5.885984      1.662094
  H      -2.404502     -6.529467      0.342382
  C      -2.857092     -2.302166      2.237095
  C      -3.120123     -1.638526      0.846050
  C      -3.199410     -0.149555      0.969908
  S      -1.931814      0.864497      1.155656
  C      -4.539474      0.508816      0.813207
  O      -5.448962      0.003176      0.176224
  C      -1.482902     -1.936389      2.771649
  C      -0.305221     -2.391545      2.161351
  C       0.938471     -1.960918      2.617474
  C       1.036343     -1.072452      3.692071
  C      -0.138450     -0.659309      4.305191
  F      -0.066214      0.182566      5.365568
  C      -1.394462     -1.074683      3.870049
  C      -6.666043     -4.795437      3.900206
  C      -7.660094     -4.500919      2.728056
  C      -7.047027     -3.709219      1.627330
  S      -6.546922     -4.294202      0.181577
  C      -6.701969     -2.266318      1.860473
  O      -6.277497     -1.864483      2.934654
  C      -7.391565     -5.416238      5.083052
  C      -7.449174     -4.694388      6.282440
  C      -8.106672     -5.218445      7.397507
  C      -8.708315     -6.476031      7.339950
  C      -8.643751     -7.174356      6.138842
  F      -9.227807     -8.394514      6.057276
  C      -8.008255     -6.671909      5.009811
  C      -1.716702     -5.494199      5.973401
  C      -2.175763     -6.455228      7.134111
  C      -3.649229     -6.596983      7.232138
  S      -4.538822     -7.735536      6.458028
  C      -4.433377     -5.529066      7.921821
  O      -4.005635     -4.387221      8.050288
  C      -0.201144     -5.359420      5.957156
  C       0.342167     -4.089860      5.723259
  C       1.724035     -3.898329      5.710902
  C       2.592530     -4.970804      5.916968
  C       2.034812     -6.224835      6.138189
  F       2.858300     -7.283310      6.342087
  C       0.662032     -6.441651      6.170384
  H      -3.604451     -1.888674      2.928213
  H      -4.072062     -2.012523      0.439638
  H      -2.306837     -1.897516      0.155401
  H      -4.600195      1.536260      1.236626
  H      -0.350984     -3.064426      1.304499
  H       1.848278     -2.307930      2.125927
  H       1.998336     -0.707855      4.052420
  H      -2.291331     -0.709292      4.372624
  H      -6.307330     -3.813742      4.228999
  H      -8.093616     -5.427852      2.331431
  H      -8.471652     -3.910616      3.184401
  H      -6.758864     -1.615377      0.962105
  H      -6.982284     -3.709407      6.339836
  H      -8.153466     -4.641317      8.322239
  H      -9.225652     -6.909271      8.195800
  H      -8.019777     -7.269450      4.099089
  H      -2.117148     -4.506633      6.220389
  H      -1.731757     -7.447172      6.986896
  H      -1.773203     -6.010801      8.056845
  H      -5.461213     -5.818429      8.227131
  H      -0.323114     -3.240155      5.558223
  H       2.126584     -2.898899      5.547040
  H       3.675460     -4.847237      5.918313
  H       0.303945     -7.450491      6.375999
  N      -3.956440     -3.489353      5.007628
  N      -4.059768     -2.570619      5.795870
  H      -4.205862     -2.881041      6.786552
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.924784686417
  N      -3.074648     -3.763620      2.212933
  C      -2.841780     -4.480379      0.957024
  C      -2.399505     -5.903044      1.253137
  N      -3.287297     -6.498867      2.289290
  C      -4.590084     -6.950267      1.730406
  C      -5.648886     -6.845072      2.815254
  N      -5.476702     -5.557215      3.488998
  Mo     -3.675768     -4.822598      3.756136
  N      -2.294729     -5.888605      4.684440
  C      -1.667395     -7.043592      4.043909
  C      -2.626222     -7.611155      3.022170
  H      -1.446590     -7.827767      4.785577
  H      -0.700647     -6.753099      3.596908
  H      -3.412959     -8.172047      3.544636
  H      -2.124688     -8.291640      2.315020
  H      -6.638386     -6.919704      2.341573
  H      -5.572596     -7.672113      3.543239
  H      -4.865667     -6.279728      0.906649
  H      -4.501122     -7.973763      1.331941
  H      -2.059581     -3.997683      0.354237
  H      -3.762191     -4.471655      0.337747
  H      -1.381614     -5.883038      1.666366
  H      -2.396579     -6.526523      0.344042
  C      -2.864270     -2.298942      2.239325
  C      -3.119028     -1.637182      0.845218
  C      -3.202957     -0.148160      0.964984
  S      -1.938507      0.869309      1.155567
  C      -4.543113      0.507179      0.797563
  O      -5.449164     -0.003160      0.159359
  C      -1.496767     -1.924071      2.783530
  C      -0.312182     -2.376673      2.185290
  C       0.925407     -1.934131      2.646599
  C       1.009830     -1.037162      3.715242
  C      -0.171795     -0.627769      4.317998
  F      -0.112280      0.221773      5.372565
  C      -1.421984     -1.053571      3.876326
  C      -6.662347     -4.794781      3.898734
  C      -7.659540     -4.495414      2.729091
  C      -7.048702     -3.704675      1.627118
  S      -6.553953     -4.290033      0.179012
  C      -6.707684     -2.260676      1.857309
  O      -6.311287     -1.849045      2.938798
  C      -7.386280     -5.417890      5.080983
  C      -7.442511     -4.698532      6.281944
  C      -8.096478     -5.226081      7.397512
  C      -8.696174     -6.484534      7.338903
  C      -8.633129     -7.180260      6.136218
  F      -9.215056     -8.401378      6.053374
  C      -8.000988     -6.674487      5.006841
  C      -1.711768     -5.494659      5.973660
  C      -2.178495     -6.446195      7.138180
  C      -3.652581     -6.580897      7.236467
  S      -4.545207     -7.719571      6.467598
  C      -4.429523     -5.508580      7.927532
  O      -3.990837     -4.372061      8.066742
  C      -0.194626     -5.376152      5.951631
  C       0.363012     -4.123826      5.664808
  C       1.747352     -3.950701      5.642949
  C       2.603128     -5.024369      5.891942
  C       2.030897     -6.261326      6.164574
  F       2.841598     -7.320312      6.411944
  C       0.655615     -6.459319      6.206919
  H      -3.619524     -1.888494      2.923776
  H      -4.066832     -2.014823      0.432517
  H      -2.299629     -1.895169      0.161404
  H      -4.606488      1.537500      1.213520
  H      -0.348079     -3.057039      1.333875
  H       1.841049     -2.279160      2.164572
  H       1.966600     -0.663224      4.080029
  H      -2.325431     -0.690871      4.369031
  H      -6.303010     -3.813718      4.228730
  H      -8.096451     -5.421513      2.334376
  H      -8.466989     -3.903119      3.189879
  H      -6.738325     -1.616312      0.953105
  H      -6.976814     -3.713026      6.340709
  H      -8.141853     -4.650724      8.323420
  H      -9.210662     -6.920352      8.195157
  H      -8.013479     -7.270499      4.095127
  H      -2.103097     -4.502304      6.217488
  H      -1.739514     -7.441363      6.998376
  H      -1.775912     -5.998055      8.059232
  H      -5.460319     -5.790197      8.230520
  H      -0.292324     -3.273319      5.467134
  H       2.161562     -2.963461      5.439790
  H       3.687450     -4.913628      5.887608
  H       0.284617     -7.454004      6.453979
  N      -3.958804     -3.489294      5.007830
  N      -4.070805     -2.568215      5.791449
  H      -4.194748     -2.874158      6.786849
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.924908340535
  N      -3.075168     -3.758598      2.213404
  C      -2.840364     -4.474631      0.957625
  C      -2.396329     -5.896859      1.253738
  N      -3.283519     -6.495066      2.289472
  C      -4.584955     -6.949267      1.730565
  C      -5.643726     -6.846057      2.815230
  N      -5.474141     -5.557778      3.489418
  Mo     -3.674456     -4.819472      3.756684
  N      -2.292652     -5.884209      4.684735
  C      -1.663041     -7.038336      4.044329
  C      -2.619884     -7.606794      3.021438
  H      -1.440292     -7.821430      4.786680
  H      -0.697384     -6.744592      3.597182
  H      -3.405663     -8.171695      3.541000
  H      -2.115671     -8.283938      2.312960
  H      -6.633332     -6.922386      2.342184
  H      -5.564582     -7.672802      3.543238
  H      -4.861671     -6.280054      0.906277
  H      -4.493717     -7.972819      1.332655
  H      -2.059170     -3.990725      0.354405
  H      -3.761454     -4.467638      0.339066
  H      -1.378724     -5.875683      1.667563
  H      -2.392439     -6.519750      0.344242
  C      -2.870118     -2.293337      2.243703
  C      -3.108321     -1.631352      0.846422
  C      -3.193268     -0.142303      0.962300
  S      -1.929113      0.875190      1.157297
  C      -4.532863      0.512227      0.787337
  O      -5.440535     -0.004135      0.156473
  C      -1.510938     -1.915531      2.805045
  C      -0.319546     -2.375295      2.226860
  C       0.912620     -1.930781      2.700790
  C       0.984056     -1.026671      3.764111
  C      -0.205025     -0.610442      4.347999
  F      -0.157392      0.244450      5.398409
  C      -1.449913     -1.035912      3.891617
  C      -6.660566     -4.798324      3.901334
  C      -7.660426     -4.497689      2.732693
  C      -7.052777     -3.709212      1.628042
  S      -6.566190     -4.297663      0.177733
  C      -6.715424     -2.264199      1.854961
  O      -6.346983     -1.842466      2.942283
  C      -7.383748     -5.422749      5.082887
  C      -7.449977     -4.699330      6.281005
  C      -8.103062     -5.228009      7.396511
  C      -8.692457     -6.491469      7.340774
  C      -8.620215     -7.190980      6.140909
  F      -9.192114     -8.417019      6.060754
  C      -7.988527     -6.684379      5.011651
  C      -1.705099     -5.490345      5.972326
  C      -2.180487     -6.432999      7.138990
  C      -3.655680     -6.561198      7.233703
  S      -4.547142     -7.709076      6.478490
  C      -4.429003     -5.479867      7.914902
  O      -3.981445     -4.347531      8.058941
  C      -0.186741     -5.386557      5.939923
  C       0.380695     -4.157963      5.579020
  C       1.766677     -4.002256      5.536477
  C       2.613390     -5.069136      5.840081
  C       2.031050     -6.282778      6.185677
  F       2.832224     -7.334861      6.487132
  C       0.654104     -6.463196      6.247558
  H      -3.635360     -1.885451      2.918784
  H      -4.051421     -2.009663      0.423512
  H      -2.280384     -1.890672      0.173462
  H      -4.594230      1.547504      1.191186
  H      -0.346113     -3.064128      1.381896
  H       1.834239     -2.281928      2.234842
  H       1.936281     -0.652911      4.140832
  H      -2.359544     -0.668285      4.369490
  H      -6.302597     -3.816928      4.232081
  H      -8.097140     -5.425426      2.341647
  H      -8.466299     -3.904614      3.194824
  H      -6.723011     -1.626541      0.945703
  H      -6.992745     -3.709681      6.337387
  H      -8.155935     -4.649470      8.320026
  H      -9.205894     -6.928245      8.197174
  H      -7.992941     -7.284059      4.102431
  H      -2.088750     -4.493702      6.213002
  H      -1.746652     -7.431390      7.007844
  H      -1.780214     -5.981668      8.059747
  H      -5.465057     -5.751867      8.209175
  H      -0.267686     -3.313503      5.337631
  H       2.189331     -3.032731      5.273402
  H       3.698704     -4.970047      5.821168
  H       0.273082     -7.438758      6.548994
  N      -3.961901     -3.486086      5.008727
  N      -4.091416     -2.561642      5.784961
  H      -4.199555     -2.862413      6.784331
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.924982175216
  N      -3.075262     -3.755142      2.215080
  C      -2.838116     -4.472346      0.960461
  C      -2.390944     -5.893304      1.258188
  N      -3.277969     -6.494209      2.292810
  C      -4.577893     -6.951656      1.733396
  C      -5.637728     -6.848939      2.817216
  N      -5.470231     -5.559760      3.490285
  Mo     -3.672043     -4.817875      3.758357
  N      -2.288810     -5.881264      4.687628
  C      -1.656933     -7.034246      4.047288
  C      -2.612377     -7.604813      3.024884
  H      -1.430728     -7.815478      4.790572
  H      -0.692867     -6.737254      3.598792
  H      -3.397403     -8.171531      3.543590
  H      -2.106642     -8.280379      2.315949
  H      -6.627048     -6.926757      2.344001
  H      -5.557227     -7.674785      3.546069
  H      -4.855484     -6.284260      0.907907
  H      -4.484108     -7.975652      1.337264
  H      -2.058761     -3.987242      0.355925
  H      -3.760108     -4.468807      0.342850
  H      -1.374229     -5.869076      1.674041
  H      -2.383745     -6.516441      0.348885
  C      -2.879850     -2.288100      2.244558
  C      -3.112085     -1.629393      0.844716
  C      -3.203291     -0.140380      0.955399
  S      -1.944175      0.882373      1.155831
  C      -4.544532      0.508510      0.772331
  O      -5.448565     -0.014607      0.141873
  C      -1.526890     -1.901474      2.814771
  C      -0.329770     -2.356839      2.245271
  C       0.897475     -1.905660      2.726052
  C       0.958192     -1.001902      3.790380
  C      -0.236791     -0.588305      4.364360
  F      -0.200414      0.270960      5.411686
  C      -1.476698     -1.017964      3.899073
  C      -6.657335     -4.798687      3.898007
  C      -7.655004     -4.499858      2.726663
  C      -7.044080     -3.711865      1.623632
  S      -6.546897     -4.305099      0.178494
  C      -6.720571     -2.263554      1.850059
  O      -6.385487     -1.829972      2.943293
  C      -7.381679     -5.420972      5.079870
  C      -7.444985     -4.697732      6.278327
  C      -8.097553     -5.225530      7.394504
  C      -8.689612     -6.487743      7.339007
  C      -8.620694     -7.186869      6.138769
  F      -9.195574     -8.411521      6.058945
  C      -7.989278     -6.681281      5.008871
  C      -1.696614     -5.489289      5.974285
  C      -2.178412     -6.428864      7.140271
  C      -3.654586     -6.544590      7.238698
  S      -4.554354     -7.691425      6.492035
  C      -4.419278     -5.458416      7.921494
  O      -3.963053     -4.329944      8.068070
  C      -0.177163     -5.401042      5.936334
  C       0.404491     -4.188152      5.545428
  C       1.792739     -4.053282      5.492589
  C       2.626673     -5.124083      5.816820
  C       2.030112     -6.321195      6.193301
  F       2.817718     -7.377881      6.513423
  C       0.651242     -6.481234      6.264636
  H      -3.652061     -1.884420      2.914317
  H      -4.050944     -2.012445      0.416630
  H      -2.278563     -1.887589      0.178252
  H      -4.611710      1.544746      1.172811
  H      -0.347990     -3.048268      1.402218
  H       1.823612     -2.253553      2.266660
  H       1.906230     -0.624997      4.174475
  H      -2.390087     -0.650898      4.369747
  H      -6.299924     -3.816583      4.227692
  H      -8.087736     -5.429448      2.335653
  H      -8.463420     -3.907976      3.185539
  H      -6.709727     -1.633196      0.935648
  H      -6.986379     -3.708645      6.333643
  H      -8.148338     -4.647159      8.318247
  H      -9.202716     -6.923822      8.195962
  H      -7.996129     -7.280371      4.099281
  H      -2.072785     -4.489483      6.215171
  H      -1.756125     -7.431796      7.006635
  H      -1.771408     -5.983990      8.061401
  H      -5.458540     -5.722538      8.211680
  H      -0.233789     -3.340555      5.288892
  H       2.228408     -3.096621      5.205075
  H       3.713082     -5.040044      5.789718
  H       0.257689     -7.445393      6.585710
  N      -3.964369     -3.482512      5.007594
  N      -4.106874     -2.555755      5.778511
  H      -4.201944     -2.852649      6.780736
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925028123526
  N      -3.073549     -3.754047      2.217785
  C      -2.839982     -4.471393      0.962778
  C      -2.390635     -5.891964      1.259067
  N      -3.274784     -6.495145      2.294827
  C      -4.574777     -6.955612      1.738397
  C      -5.633110     -6.852793      2.824037
  N      -5.466326     -5.562319      3.494200
  Mo     -3.668945     -4.818244      3.761042
  N      -2.285543     -5.882304      4.689650
  C      -1.650279     -7.031768      4.045758
  C      -2.606134     -7.604747      3.025438
  H      -1.417234     -7.812084      4.787632
  H      -0.689216     -6.729614      3.594250
  H      -3.389395     -8.172765      3.545364
  H      -2.100453     -8.279266      2.315445
  H      -6.623069     -6.932760      2.352609
  H      -5.550345     -7.677334      3.554179
  H      -4.855363     -6.290177      0.912235
  H      -4.479921     -7.980140      1.343969
  H      -2.063942     -3.985533      0.354604
  H      -3.764788     -4.469295      0.348978
  H      -1.373278     -5.866343      1.673345
  H      -2.383728     -6.514612      0.349439
  C      -2.884366     -2.285534      2.246081
  C      -3.112020     -1.629201      0.844749
  C      -3.204013     -0.139982      0.952525
  S      -1.945852      0.882986      1.156533
  C      -4.544586      0.508176      0.761863
  O      -5.446730     -0.017942      0.131266
  C      -1.535021     -1.893654      2.821533
  C      -0.334538     -2.343978      2.254948
  C       0.889902     -1.890329      2.740806
  C       0.944778     -0.989343      3.807997
  C      -0.253590     -0.577991      4.376493
  F      -0.224278      0.281857      5.423908
  C      -1.490652     -1.009676      3.905796
  C      -6.654360     -4.798991      3.895636
  C      -7.649251     -4.505417      2.721175
  C      -7.037397     -3.715921      1.619154
  S      -6.535173     -4.309905      0.176134
  C      -6.724825     -2.265843      1.847356
  O      -6.410617     -1.825854      2.943949
  C      -7.380869     -5.417428      5.078350
  C      -7.443786     -4.691842      6.275394
  C      -8.099727     -5.215603      7.391455
  C      -8.694941     -6.476364      7.337411
  C      -8.626139     -7.177966      6.138575
  F      -9.204588     -8.401013      6.060175
  C      -7.991861     -6.676147      5.008579
  C      -1.692701     -5.493818      5.978136
  C      -2.176169     -6.437108      7.139639
  C      -3.652924     -6.544829      7.242277
  S      -4.560004     -7.689489      6.500673
  C      -4.411989     -5.454561      7.924452
  O      -3.951745     -4.327069      8.065922
  C      -0.173032     -5.407612      5.938377
  C       0.411374     -4.200746      5.532666
  C       1.799982     -4.073673      5.466901
  C       2.631643     -5.144409      5.796983
  C       2.032629     -6.333895      6.192750
  F       2.817215     -7.391043      6.518442
  C       0.653548     -6.486977      6.274403
  H      -3.660569     -1.884056      2.912516
  H      -4.049036     -2.013508      0.413793
  H      -2.275426     -1.887972      0.182346
  H      -4.613479      1.545791      1.158497
  H      -0.347784     -3.034260      1.410849
  H       1.818369     -2.234587      2.283358
  H       1.890457     -0.612203      4.197542
  H      -2.405277     -0.643042      4.374129
  H      -6.297961     -3.815758      4.223009
  H      -8.077839     -5.436618      2.329631
  H      -8.460696     -3.915776      3.177453
  H      -6.706059     -1.639004      0.930466
  H      -6.983744     -3.703330      6.328575
  H      -8.150868     -4.635231      8.313932
  H      -9.210555     -6.909460      8.194370
  H      -7.999776     -7.276314      4.099576
  H      -2.068360     -4.494428      6.222090
  H      -1.762839     -7.442663      6.997863
  H      -1.762714     -6.002126      8.062697
  H      -5.451782     -5.714776      8.216030
  H      -0.224801     -3.352741      5.272878
  H       2.239730     -3.124177      5.162255
  H       3.718138     -5.065818      5.759342
  H       0.257855     -7.446747      6.605602
  N      -3.961999     -3.482559      5.009131
  N      -4.111153     -2.554536      5.777644
  H      -4.206184     -2.845741      6.781409
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925061001810
  N      -3.074200     -3.752995      2.221510
  C      -2.844075     -4.468921      0.965240
  C      -2.391788     -5.889341      1.257920
  N      -3.271976     -6.496900      2.294328
  C      -4.572220     -6.960462      1.740726
  C      -5.628933     -6.858392      2.828769
  N      -5.462624     -5.566626      3.495918
  Mo     -3.666146     -4.821751      3.763099
  N      -2.280868     -5.885561      4.689318
  C      -1.642426     -7.031061      4.040674
  C      -2.599572     -7.605837      3.022532
  H      -1.401922     -7.811269      4.780103
  H      -0.684211     -6.723955      3.586401
  H      -3.380819     -8.174765      3.544484
  H      -2.094766     -8.279696      2.311291
  H      -6.619497     -6.940804      2.359087
  H      -5.544111     -7.681779      3.559962
  H      -4.856441     -6.296749      0.914223
  H      -4.476161     -7.985296      1.347466
  H      -2.070884     -3.981772      0.354330
  H      -3.771061     -4.467619      0.354244
  H      -1.373492     -5.862479      1.669906
  H      -2.385015     -6.509951      0.346924
  C      -2.891675     -2.283142      2.249657
  C      -3.113440     -1.628087      0.847196
  C      -3.206453     -0.138455      0.953282
  S      -1.950200      0.884964      1.164559
  C      -4.545870      0.509034      0.752834
  O      -5.444094     -0.019164      0.118329
  C      -1.546592     -1.886831      2.832107
  C      -0.341889     -2.329441      2.268096
  C       0.878645     -1.872491      2.760442
  C       0.925947     -0.975261      3.831455
  C      -0.276436     -0.570974      4.396210
  F      -0.256008      0.286642      5.445763
  C      -1.509944     -1.006383      3.919043
  C      -6.651270     -4.799367      3.888862
  C      -7.643280     -4.514469      2.711183
  C      -7.030209     -3.723915      1.609781
  S      -6.514732     -4.320761      0.172840
  C      -6.731541     -2.271351      1.840097
  O      -6.453371     -1.822990      2.942792
  C      -7.379068     -5.410857      5.074897
  C      -7.438904     -4.680533      6.269123
  C      -8.096396     -5.197769      7.387306
  C      -8.695661     -6.456773      7.338269
  C      -8.629386     -7.163327      6.142113
  F      -9.211777     -8.384806      6.068698
  C      -7.993912     -6.667916      5.009960
  C      -1.687510     -5.499436      5.979003
  C      -2.173584     -6.444726      7.136892
  C      -3.650760     -6.541533      7.245814
  S      -4.569925     -7.678487      6.506442
  C      -4.400358     -5.447032      7.931103
  O      -3.931856     -4.322464      8.069955
  C      -0.167844     -5.417266      5.937900
  C       0.419191     -4.220034      5.508082
  C       1.807620     -4.099518      5.432541
  C       2.637449     -5.166835      5.778525
  C       2.036144     -6.346045      6.200791
  F       2.818285     -7.399253      6.544441
  C       0.656776     -6.492696      6.290895
  H      -3.672544     -1.884150      2.912153
  H      -4.048278     -2.013132      0.412286
  H      -2.273568     -1.886422      0.188781
  H      -4.617526      1.547655      1.146287
  H      -0.348698     -3.016033      1.420851
  H       1.809999     -2.210211      2.303940
  H       1.868516     -0.595960      4.226375
  H      -2.426650     -0.642516      4.385646
  H      -6.295891     -3.814040      4.210906
  H      -8.068114     -5.447295      2.319820
  H      -8.457697     -3.926582      3.164456
  H      -6.692002     -1.650660      0.919443
  H      -6.976235     -3.693049      6.317716
  H      -8.145753     -4.613674      8.307537
  H      -9.212560     -6.884875      8.196954
  H      -8.004437     -7.271270      4.102984
  H      -2.060261     -4.499091      6.223844
  H      -1.771932     -7.453697      6.985015
  H      -1.751196     -6.021244      8.061220
  H      -5.440397     -5.701230      8.226785
  H      -0.214970     -3.373886      5.237383
  H       2.250901     -3.159141      5.105610
  H       3.723958     -5.092862      5.733149
  H       0.259798     -7.445114      6.641325
  N      -3.960466     -3.487602      5.011523
  N      -4.113784     -2.559933      5.779746
  H      -4.198936     -2.850291      6.784000
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925084601456
  N      -3.071907     -3.749876      2.220853
  C      -2.851565     -4.464628      0.962303
  C      -2.396156     -5.884997      1.249733
  N      -3.269212     -6.495893      2.289885
  C      -4.570391     -6.964920      1.743262
  C      -5.622729     -6.863417      2.836249
  N      -5.458573     -5.568488      3.497265
  Mo     -3.663221     -4.820829      3.761780
  N      -2.279221     -5.886582      4.686647
  C      -1.632046     -7.022830      4.030026
  C      -2.589555     -7.602263      3.015198
  H      -1.378366     -7.803036      4.764919
  H      -0.679652     -6.704115      3.571461
  H      -3.366623     -8.173882      3.540443
  H      -2.084541     -8.274305      2.302403
  H      -6.614885     -6.952377      2.371317
  H      -5.531637     -7.683815      3.570113
  H      -4.861241     -6.304562      0.916342
  H      -4.472889     -7.990525      1.352326
  H      -2.083989     -3.976596      0.344949
  H      -3.783696     -4.463543      0.358780
  H      -1.375486     -5.857254      1.655852
  H      -2.393079     -6.503799      0.337503
  C      -2.890554     -2.279075      2.248607
  C      -3.107678     -1.624858      0.845606
  C      -3.202780     -0.135015      0.950947
  S      -1.948647      0.889927      1.165875
  C      -4.543085      0.509494      0.746063
  O      -5.441061     -0.024334      0.116021
  C      -1.546672     -1.884160      2.835266
  C      -0.340763     -2.324645      2.271822
  C       0.878979     -1.872466      2.770523
  C       0.924908     -0.982605      3.848027
  C      -0.278762     -0.579992      4.410881
  F      -0.261981      0.270367      5.466977
  C      -1.511538     -1.009986      3.927047
  C      -6.648804     -4.799685      3.883007
  C      -7.641364     -4.526923      2.704399
  C      -7.035330     -3.733279      1.600245
  S      -6.522094     -4.329166      0.162573
  C      -6.751999     -2.277512      1.829709
  O      -6.491061     -1.822438      2.933416
  C      -7.373944     -5.402428      5.075663
  C      -7.428494     -4.664019      6.265076
  C      -8.083357     -5.172376      7.388795
  C      -8.685266     -6.430443      7.349998
  C      -8.624110     -7.145251      6.158409
  F      -9.208997     -8.366107      6.095313
  C      -7.991225     -6.658800      5.020916
  C      -1.692062     -5.509269      5.982216
  C      -2.176842     -6.469216      7.126670
  C      -3.654363     -6.559014      7.240970
  S      -4.580790     -7.690953      6.502537
  C      -4.399209     -5.463437      7.930308
  O      -3.929890     -4.338630      8.063270
  C      -0.173046     -5.418837      5.943497
  C       0.410207     -4.221539      5.508285
  C       1.798252     -4.097545      5.431005
  C       2.631800     -5.160850      5.780984
  C       2.034423     -6.339429      6.209846
  F       2.819675     -7.388491      6.558992
  C       0.655549     -6.489979      6.300488
  H      -3.672725     -1.879876      2.909513
  H      -4.040790     -2.010467      0.407586
  H      -2.265142     -1.881954      0.190157
  H      -4.615736      1.550902      1.131890
  H      -0.345683     -3.005502      1.419886
  H       1.810806     -2.208122      2.313415
  H       1.867006     -0.608889      4.249225
  H      -2.427084     -0.644482      4.394804
  H      -6.294994     -3.811292      4.197400
  H      -8.060402     -5.462798      2.314440
  H      -8.459683     -3.943491      3.156551
  H      -6.711386     -1.660209      0.906627
  H      -6.964171     -3.676965      6.304901
  H      -8.128768     -4.582130      8.305287
  H      -9.200450     -6.851771      8.213055
  H      -8.005628     -7.268325      4.118124
  H      -2.071363     -4.513442      6.235028
  H      -1.784326     -7.478785      6.955073
  H      -1.746825     -6.065360      8.056298
  H      -5.436744     -5.718354      8.234188
  H      -0.226527     -3.377992      5.235360
  H       2.241224     -3.159312      5.098035
  H       3.717980     -5.083782      5.733405
  H       0.262366     -7.442370      6.655305
  N      -3.956911     -3.488025      5.009814
  N      -4.116619     -2.560087      5.776889
  H      -4.210613     -2.851653      6.779355
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925110009586
  N      -3.073461     -3.750050      2.223028
  C      -2.854258     -4.462650      0.963064
  C      -2.397088     -5.883443      1.246550
  N      -3.267441     -6.497977      2.286604
  C      -4.568549     -6.968893      1.741136
  C      -5.620118     -6.868028      2.835187
  N      -5.456782     -5.571830      3.494098
  Mo     -3.661731     -4.825817      3.761703
  N      -2.276066     -5.891051      4.684027
  C      -1.626762     -7.024158      4.024066
  C      -2.585002     -7.603929      3.009916
  H      -1.369258     -7.805515      4.756520
  H      -0.675643     -6.702178      3.565109
  H      -3.360656     -8.176428      3.536380
  H      -2.080378     -8.275355      2.296283
  H      -6.612537     -6.959493      2.371253
  H      -5.527342     -7.687369      3.569939
  H      -4.861217     -6.309593      0.914065
  H      -4.470156     -7.994593      1.350666
  H      -2.087265     -3.973553      0.345667
  H      -3.786727     -4.460922      0.359892
  H      -1.375573     -5.855778      1.650620
  H      -2.394682     -6.499591      0.332517
  C      -2.895199     -2.278729      2.252235
  C      -3.109311     -1.622752      0.849808
  C      -3.206628     -0.132940      0.957595
  S      -1.955059      0.893103      1.181682
  C      -4.546483      0.510318      0.745927
  O      -5.440541     -0.024057      0.110776
  C      -1.553831     -1.881719      2.843191
  C      -0.345216     -2.315143      2.279928
  C       0.871571     -1.858578      2.781338
  C       0.912226     -0.971710      3.861607
  C      -0.293761     -0.577902      4.425371
  F      -0.282072      0.268208      5.484490
  C      -1.524233     -1.012186      3.938413
  C      -6.646799     -4.799865      3.874831
  C      -7.640296     -4.533417      2.696280
  C      -7.035982     -3.740597      1.590411
  S      -6.517871     -4.338502      0.155337
  C      -6.761394     -2.282732      1.818373
  O      -6.531292     -1.821481      2.926319
  C      -7.370218     -5.395415      5.072287
  C      -7.421530     -4.650425      6.257653
  C      -8.074378     -5.152193      7.385536
  C      -8.677570     -6.409857      7.354835
  C      -8.619620     -7.131147      6.166949
  F      -9.205736     -8.351805      6.111721
  C      -7.988555     -6.651535      5.025565
  C      -1.689436     -5.514888      5.979827
  C      -2.177173     -6.474499      7.122963
  C      -3.654771     -6.558465      7.240491
  S      -4.589084     -7.683089      6.500934
  C      -4.393067     -5.462208      7.935766
  O      -3.920607     -4.338230      8.065563
  C      -0.170276     -5.428394      5.940903
  C       0.413891     -4.238971      5.486075
  C       1.801584     -4.115866      5.409527
  C       2.634645     -5.173470      5.778468
  C       2.036283     -6.345125      6.224889
  F       2.821033     -7.388597      6.591546
  C       0.657057     -6.494121      6.315759
  H      -3.680009     -1.881294      2.911201
  H      -4.040778     -2.008481      0.408451
  H      -2.264834     -1.876891      0.195734
  H      -4.622296      1.551459      1.131807
  H      -0.345879     -2.992718      1.425313
  H       1.805383     -2.188199      2.323872
  H       1.852140     -0.593896      4.264148
  H      -2.442082     -0.651571      4.405447
  H      -6.292848     -3.809354      4.182626
  H      -8.059067     -5.470310      2.308650
  H      -8.458721     -3.949609      3.147846
  H      -6.697665     -1.670630      0.893205
  H      -6.956478     -3.663502      6.291188
  H      -8.117367     -4.556920      8.298888
  H      -9.191517     -6.825981      8.221147
  H      -8.005267     -7.266315      4.126315
  H      -2.065319     -4.517571      6.231867
  H      -1.789810     -7.485329      6.946706
  H      -1.743452     -6.075663      8.053001
  H      -5.428923     -5.714898      8.247010
  H      -0.222248     -3.400079      5.197404
  H       2.244915     -3.182486      5.063528
  H       3.720902     -5.096963      5.731972
  H       0.263883     -7.440453      6.686502
  N      -3.956263     -3.496260      5.012323
  N      -4.113860     -2.569146      5.781120
  H      -4.199971     -2.859794      6.784743
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925135887574
  N      -3.075239     -3.749015      2.221975
  C      -2.857915     -4.459461      0.960409
  C      -2.399020     -5.880646      1.240179
  N      -3.266561     -6.497559      2.281024
  C      -4.567835     -6.969982      1.737044
  C      -5.618126     -6.869642      2.832293
  N      -5.456167     -5.571764      3.488686
  Mo     -3.661230     -4.827731      3.759546
  N      -2.276148     -5.893463      4.680643
  C      -1.623555     -7.022731      4.017318
  C      -2.581322     -7.602829      3.002842
  H      -1.362913     -7.805865      4.746945
  H      -0.673772     -6.696262      3.558825
  H      -3.355560     -8.176822      3.529843
  H      -2.076115     -8.273108      2.288537
  H      -6.611186     -6.964566      2.370342
  H      -5.522149     -7.687382      3.568406
  H      -4.862050     -6.311506      0.909908
  H      -4.468918     -7.995772      1.346890
  H      -2.091815     -3.969208      0.342665
  H      -3.791229     -4.456971      0.358594
  H      -1.376335     -5.853398      1.641332
  H      -2.398740     -6.494458      0.324562
  C      -2.895934     -2.278038      2.253297
  C      -3.110094     -1.619123      0.852466
  C      -3.210030     -0.129643      0.964340
  S      -1.960703      0.897908      1.194952
  C      -4.550825      0.511423      0.751438
  O      -5.443914     -0.024501      0.116308
  C      -1.554401     -1.882860      2.844906
  C      -0.345868     -2.311960      2.278225
  C       0.870594     -1.855859      2.780552
  C       0.911001     -0.974667      3.865419
  C      -0.294772     -0.586742      4.433604
  F      -0.282515      0.251876      5.498191
  C      -1.525299     -1.020236      3.945459
  C      -6.645554     -4.798390      3.867124
  C      -7.641740     -4.539070      2.689618
  C      -7.040689     -3.748473      1.580752
  S      -6.515047     -4.349742      0.149586
  C      -6.773695     -2.288143      1.804847
  O      -6.568776     -1.821328      2.915484
  C      -7.364479     -5.387399      5.070231
  C      -7.410529     -4.636259      6.251919
  C      -8.056813     -5.133045      7.385802
  C      -8.659118     -6.391339      7.364594
  C      -8.606484     -7.118638      6.180125
  F      -9.191414     -8.340266      6.134263
  C      -7.981292     -6.644517      5.033226
  C      -1.693061     -5.520892      5.978751
  C      -2.182866     -6.484277      7.117521
  C      -3.660439     -6.566791      7.235661
  S      -4.597865     -7.685313      6.491891
  C      -4.395671     -5.473650      7.939782
  O      -3.923300     -4.350035      8.072042
  C      -0.173670     -5.433606      5.942089
  C       0.408300     -4.247712      5.475567
  C       1.795599     -4.119967      5.405039
  C       2.630566     -5.170588      5.790079
  C       2.034075     -6.339841      6.245109
  F       2.821032     -7.376925      6.625072
  C       0.654805     -6.492636      6.331983
  H      -3.680552     -1.880916      2.912874
  H      -4.040914     -2.004521      0.409445
  H      -2.265238     -1.869726      0.197493
  H      -4.628112      1.552843      1.136282
  H      -0.346503     -2.985052      1.420026
  H       1.804481     -2.181901      2.320673
  H       1.850836     -0.596613      4.267949
  H      -2.443833     -0.663703      4.414344
  H      -6.291651     -3.805302      4.167208
  H      -8.058876     -5.478367      2.305975
  H      -8.460663     -3.955120      3.140049
  H      -6.691447     -1.679818      0.878877
  H      -6.946230     -3.648784      6.278477
  H      -8.095285     -4.533186      8.296338
  H      -9.168301     -6.803539      8.235584
  H      -8.000861     -7.265055      4.137917
  H      -2.069188     -4.524171      6.232768
  H      -1.795535     -7.494313      6.936601
  H      -1.749470     -6.089770      8.049616
  H      -5.428835     -5.728130      8.258705
  H      -0.229537     -3.415499      5.171564
  H       2.236092     -3.187299      5.053438
  H       3.716771     -5.090364      5.749053
  H       0.263720     -7.435997      6.712265
  N      -3.955862     -3.501312      5.012755
  N      -4.110947     -2.574791      5.782975
  H      -4.195096     -2.868229      6.786094
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925153080464
  N      -3.075986     -3.747507      2.220187
  C      -2.860685     -4.456940      0.957766
  C      -2.399636     -5.877782      1.235527
  N      -3.264315     -6.495933      2.277925
  C      -4.565398     -6.970991      1.736243
  C      -5.614161     -6.870947      2.832698
  N      -5.454481     -5.571502      3.486675
  Mo     -3.659483     -4.827107      3.758427
  N      -2.274475     -5.892779      4.678734
  C      -1.618739     -7.018514      4.012547
  C      -2.575812     -7.599990      2.998534
  H      -1.354446     -7.802287      4.740177
  H      -0.671102     -6.687174      3.553157
  H      -3.348179     -8.175812      3.526308
  H      -2.069899     -8.268637      2.283200
  H      -6.607963     -6.969708      2.373260
  H      -5.513760     -7.686959      3.570228
  H      -4.861584     -6.313963      0.908746
  H      -4.465285     -7.997080      1.347166
  H      -2.096573     -3.965305      0.338712
  H      -3.795769     -4.455030      0.358708
  H      -1.375947     -5.850018      1.634016
  H      -2.401613     -6.490761      0.319353
  C      -2.896421     -2.276709      2.252516
  C      -3.111087     -1.616018      0.852735
  C      -3.211104     -0.126620      0.966644
  S      -1.961723      0.900440      1.199866
  C      -4.552385      0.514159      0.755183
  O      -5.447232     -0.022637      0.123487
  C      -1.554468     -1.882999      2.844401
  C      -0.346481     -2.309152      2.274432
  C       0.870387     -1.855037      2.777729
  C       0.911367     -0.979218      3.866814
  C      -0.293964     -0.594390      4.438243
  F      -0.280367      0.238801      5.506900
  C      -1.524748     -1.025915      3.949279
  C      -6.644057     -4.798352      3.863821
  C      -7.643265     -4.544019      2.687492
  C      -7.047206     -3.753046      1.576613
  S      -6.522701     -4.353573      0.144424
  C      -6.787901     -2.290807      1.798984
  O      -6.598493     -1.820787      2.910956
  C      -7.360204     -5.382934      5.070407
  C      -7.408882     -4.624819      6.247583
  C      -8.052952     -5.117235      7.384607
  C      -8.650765     -6.377809      7.371021
  C      -8.595962     -7.111829      6.190872
  F      -9.176472     -8.335809      6.152534
  C      -7.972530     -6.642417      5.041042
  C      -1.694295     -5.524691      5.979247
  C      -2.186291     -6.492339      7.113042
  C      -3.664089     -6.574251      7.229444
  S      -4.601210     -7.691958      6.484636
  C      -4.399013     -5.481484      7.934986
  O      -3.928355     -4.357096      8.065207
  C      -0.174576     -5.437589      5.944499
  C       0.407213     -4.253802      5.472260
  C       1.794645     -4.124692      5.405825
  C       2.629473     -5.172112      5.799837
  C       2.032893     -6.339651      6.258799
  F       2.819941     -7.373839      6.646449
  C       0.653475     -6.493470      6.343019
  H      -3.680821     -1.880116      2.912873
  H      -4.042141     -2.000511      0.409371
  H      -2.266590     -1.865707      0.196977
  H      -4.628773      1.556067      1.138978
  H      -0.347970     -2.978111      1.413022
  H       1.804053     -2.178542      2.315613
  H       1.851513     -0.602529      4.269901
  H      -2.443517     -0.672262      4.419876
  H      -6.290850     -3.803339      4.158798
  H      -8.056732     -5.486132      2.306686
  H      -8.463885     -3.962303      3.137435
  H      -6.696567     -1.684259      0.872915
  H      -6.949013     -3.635150      6.268114
  H      -8.093171     -4.512114      8.291568
  H      -9.158191     -6.786741      8.244580
  H      -7.989441     -7.268990      4.149925
  H      -2.070980     -4.528894      6.236196
  H      -1.798201     -7.501500      6.929039
  H      -1.754539     -6.101350      8.047497
  H      -5.431336     -5.736545      8.256270
  H      -0.230926     -3.424998      5.159695
  H       2.234129     -3.192525      5.051711
  H       3.715726     -5.090665      5.762540
  H       0.262363     -7.435112      6.727392
  N      -3.954177     -3.502310      5.012842
  N      -4.111649     -2.575604      5.782591
  H      -4.199041     -2.871360      6.784935
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925165862215
  N      -3.076331     -3.746148      2.218411
  C      -2.863071     -4.455156      0.955456
  C      -2.400045     -5.875580      1.232308
  N      -3.262600     -6.494105      2.276237
  C      -4.563805     -6.970754      1.736374
  C      -5.611345     -6.870599      2.833801
  N      -5.452965     -5.570023      3.485860
  Mo     -3.657845     -4.825199      3.758224
  N      -2.274229     -5.891844      4.678380
  C      -1.615544     -7.014766      4.009901
  C      -2.571841     -7.597423      2.995998
  H      -1.348372     -7.798711      4.736186
  H      -0.669755     -6.679258      3.549793
  H      -3.342867     -8.174972      3.523803
  H      -2.065066     -8.264480      2.279788
  H      -6.605861     -6.971836      2.376604
  H      -5.507631     -7.685283      3.572457
  H      -4.861279     -6.314801      0.908423
  H      -4.463234     -7.997147      1.348239
  H      -2.101422     -3.962244      0.334508
  H      -3.800279     -4.454357      0.359650
  H      -1.375631     -5.847075      1.628833
  H      -2.403848     -6.488493      0.316102
  C      -2.896092     -2.275377      2.251494
  C      -3.112513     -1.613360      0.852605
  C      -3.213744     -0.124171      0.967891
  S      -1.965020      0.903502      1.202334
  C      -4.555591      0.515453      0.755970
  O      -5.451068     -0.023078      0.126822
  C      -1.553014     -1.882985      2.842207
  C      -0.346212     -2.307173      2.268372
  C       0.871815     -1.856078      2.771953
  C       0.914681     -0.984921      3.864622
  C      -0.289585     -0.601218      4.439305
  F      -0.273431      0.227858      5.511186
  C      -1.521113     -1.030277      3.950739
  C      -6.642185     -4.797019      3.862647
  C      -7.642915     -4.546899      2.686376
  C      -7.048866     -3.757196      1.573825
  S      -6.522465     -4.359482      0.142745
  C      -6.794092     -2.294013      1.794535
  O      -6.615837     -1.820534      2.906908
  C      -7.356780     -5.378459      5.071367
  C      -7.406041     -4.616688      6.246226
  C      -8.048705     -5.106510      7.385160
  C      -8.644581     -6.368068      7.375850
  C      -8.589335     -7.105653      6.197984
  F      -9.167688     -8.330771      6.163945
  C      -7.967144     -6.638969      5.046356
  C      -1.696793     -5.528702      5.981648
  C      -2.189912     -6.502308      7.109631
  C      -3.668019     -6.585108      7.223908
  S      -4.604375     -7.702014      6.477233
  C      -4.403677     -5.493714      7.931329
  O      -3.933686     -4.369578      8.064602
  C      -0.176938     -5.439087      5.948907
  C       0.403225     -4.254756      5.475627
  C       1.790728     -4.123650      5.410384
  C       2.626665     -5.169020      5.807055
  C       2.031595     -6.336721      6.267168
  F       2.819912     -7.369107      6.657021
  C       0.652306     -6.492840      6.350251
  H      -3.679538     -1.879131      2.913264
  H      -4.043562     -1.998098      0.409479
  H      -2.268403     -1.862015      0.195932
  H      -4.631975      1.558082      1.137904
  H      -0.349546     -2.972395      1.404090
  H       1.804769     -2.177884      2.307225
  H       1.855639     -0.610669      4.268077
  H      -2.439578     -0.679675      4.424032
  H      -6.289429     -3.800682      4.153895
  H      -8.052881     -5.491731      2.308532
  H      -8.464970     -3.966369      3.134950
  H      -6.696886     -1.688805      0.868239
  H      -6.948354     -3.625939      6.263210
  H      -8.089066     -4.498596      8.290240
  H      -9.150680     -6.775181      8.251030
  H      -7.983390     -7.268642      4.157383
  H      -2.075838     -4.534996      6.243211
  H      -1.800342     -7.510284      6.922518
  H      -1.760387     -6.114975      8.046767
  H      -5.436239     -5.749618      8.251391
  H      -0.236221     -3.427960      5.160624
  H       2.228155     -3.191054      5.054892
  H       3.712841     -5.085984      5.770806
  H       0.262048     -7.434769      6.734635
  N      -3.951913     -3.501110      5.013273
  N      -4.110896     -2.573843      5.782382
  H      -4.207821     -2.868760      6.783968
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925174332326
  N      -3.077778     -3.745338      2.217194
  C      -2.865611     -4.454063      0.954039
  C      -2.399948     -5.873491      1.230767
  N      -3.260338     -6.492568      2.276184
  C      -4.561495     -6.971270      1.738006
  C      -5.608130     -6.871370      2.836299
  N      -5.451010     -5.570257      3.487228
  Mo     -3.655671     -4.823876      3.759057
  N      -2.271688     -5.890111      4.678454
  C      -1.611313     -7.011525      4.008480
  C      -2.567261     -7.595273      2.994980
  H      -1.342053     -7.795065      4.734272
  H      -0.666996     -6.673491      3.547278
  H      -3.336949     -8.174331      3.523031
  H      -2.060055     -8.260813      2.277675
  H      -6.603138     -6.974388      2.380711
  H      -5.501715     -7.685323      3.575494
  H      -4.860443     -6.316519      0.909603
  H      -4.459999     -7.997935      1.350893
  H      -2.106508     -3.959511      0.331428
  H      -3.804663     -4.455241      0.361014
  H      -1.375087     -5.843281      1.625962
  H      -2.404592     -6.487005      0.314981
  C      -2.897645     -2.274553      2.250722
  C      -3.115809     -1.611641      0.852641
  C      -3.214516     -0.122328      0.968510
  S      -1.963982      0.903008      1.203193
  C      -4.555660      0.519563      0.758744
  O      -5.453493     -0.017742      0.132011
  C      -1.553598     -1.883126      2.840136
  C      -0.347809     -2.305039      2.262545
  C       0.871206     -1.856364      2.766227
  C       0.915598     -0.989401      3.862117
  C      -0.287811     -0.607007      4.439740
  F      -0.269676      0.219115      5.513984
  C      -1.519848     -1.034456      3.951764
  C      -6.640183     -4.797288      3.863263
  C      -7.641610     -4.549553      2.686532
  C      -7.048280     -3.759643      1.573908
  S      -6.521690     -4.361935      0.142728
  C      -6.796581     -2.296329      1.795939
  O      -6.628914     -1.821142      2.909207
  C      -7.355521     -5.376244      5.072655
  C      -7.410658     -4.609908      6.244323
  C      -8.055304     -5.097061      7.383269
  C      -8.647184     -6.360546      7.377264
  C      -8.586115     -7.102690      6.202581
  F      -9.160345     -8.329814      6.171856
  C      -7.962010     -6.638678      5.050903
  C      -1.696181     -5.530156      5.983665
  C      -2.191037     -6.506759      7.108297
  C      -3.669452     -6.591197      7.218748
  S      -4.602780     -7.710470      6.471548
  C      -4.408043     -5.499488      7.922696
  O      -3.937686     -4.375994      8.059599
  C      -0.176314     -5.439991      5.952661
  C       0.403660     -4.256145      5.477627
  C       1.791277     -4.125459      5.411058
  C       2.627235     -5.170110      5.809078
  C       2.032364     -6.336722      6.272136
  F       2.820738     -7.368407      6.663649
  C       0.653102     -6.492908      6.355785
  H      -3.680195     -1.878814      2.913869
  H      -4.048052     -1.995112      0.410941
  H      -2.273227     -1.861677      0.194525
  H      -4.629469      1.562368      1.140758
  H      -0.352716     -2.966452      1.395359
  H       1.803541     -2.176131      2.298873
  H       1.857171     -0.617075      4.265933
  H      -2.438218     -0.687283      4.427749
  H      -6.287858     -3.800271      4.152747
  H      -8.048455     -5.496331      2.310242
  H      -8.465114     -3.970590      3.134193
  H      -6.693027     -1.692020      0.869673
  H      -6.956623     -3.617424      6.258366
  H      -8.100150     -4.485661      8.285779
  H      -9.154475     -6.765792      8.252621
  H      -7.973552     -7.271947      4.164442
  H      -2.076111     -4.537378      6.247671
  H      -1.799835     -7.514095      6.921138
  H      -1.764494     -6.120438      8.047272
  H      -5.443042     -5.754557      8.235489
  H      -0.236130     -3.429750      5.162409
  H       2.227868     -3.193696      5.052354
  H       3.713417     -5.087560      5.771713
  H       0.262596     -7.434428      6.740863
  N      -3.949582     -3.499887      5.014337
  N      -4.112006     -2.572523      5.782732
  H      -4.215092     -2.868855      6.783084
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925183980537
  N      -3.080185     -3.744744      2.216645
  C      -2.868960     -4.452829      0.953098
  C      -2.400402     -5.871338      1.229348
  N      -3.258473     -6.491500      2.276056
  C      -4.559710     -6.972074      1.739376
  C      -5.605534     -6.872962      2.838707
  N      -5.449041     -5.571747      3.489150
  Mo     -3.653645     -4.823584      3.760139
  N      -2.268506     -5.889163      4.677789
  C      -1.606867     -7.009395      4.006487
  C      -2.562969     -7.593846      2.993400
  H      -1.335928     -7.792545      4.731954
  H      -0.663564     -6.669723      3.544488
  H      -3.331325     -8.174491      3.521610
  H      -2.055538     -8.257857      2.274861
  H      -6.600896     -6.977029      2.384161
  H      -5.497418     -7.686801      3.577855
  H      -4.860284     -6.318337      0.910736
  H      -4.457363     -7.998874      1.352893
  H      -2.112324     -3.956580      0.328943
  H      -3.809541     -4.455874      0.362330
  H      -1.375168     -5.839185      1.623459
  H      -2.405177     -6.485309      0.313881
  C      -2.899743     -2.273853      2.251119
  C      -3.119938     -1.609614      0.853974
  C      -3.217472     -0.120295      0.970847
  S      -1.966093      0.904053      1.204805
  C      -4.557880      0.523002      0.760533
  O      -5.456099     -0.013464      0.133617
  C      -1.554646     -1.883464      2.839120
  C      -0.349604     -2.303291      2.258453
  C       0.870074     -1.856253      2.762132
  C       0.915685     -0.992431      3.860475
  C      -0.286983     -0.611686      4.440794
  F      -0.267549      0.211802      5.517143
  C      -1.519381     -1.038228      3.953382
  C      -6.637784     -4.798001      3.864247
  C      -7.639283     -4.552327      2.686794
  C      -7.045386     -3.763188      1.573837
  S      -6.520699     -4.366811      0.142517
  C      -6.793428     -2.300375      1.796913
  O      -6.635529     -1.822989      2.910638
  C      -7.354575     -5.373577      5.074464
  C      -7.415758     -4.601933      6.242355
  C      -8.063115     -5.085455      7.381324
  C      -8.651494     -6.350597      7.379169
  C      -8.584360     -7.098073      6.208169
  F      -9.154888     -8.327002      6.181294
  C      -7.957664     -6.637691      5.056475
  C      -1.694676     -5.531444      5.984408
  C      -2.191076     -6.509997      7.106815
  C      -3.669821     -6.597673      7.212439
  S      -4.598524     -7.720758      6.464581
  C      -4.413266     -5.506313      7.911861
  O      -3.942546     -4.383762      8.055351
  C      -0.174985     -5.440632      5.955108
  C       0.405211     -4.257092      5.479371
  C       1.792886     -4.126835      5.412140
  C       2.628709     -5.171296      5.810638
  C       2.033744     -6.337227      6.275336
  F       2.821978     -7.368400      6.668396
  C       0.654495     -6.493329      6.358852
  H      -3.681123     -1.878623      2.915892
  H      -4.052924     -1.992575      0.413461
  H      -2.278681     -1.859992      0.194269
  H      -4.630553      1.565975      1.142285
  H      -0.355570     -2.961401      1.388754
  H       1.801929     -2.174192      2.292592
  H       1.857680     -0.621358      4.264486
  H      -2.437775     -0.695028      4.432048
  H      -6.285274     -3.800599      4.152091
  H      -8.044997     -5.500198      2.312177
  H      -8.463043     -3.973407      3.133930
  H      -6.682045     -1.697695      0.870342
  H      -6.964448     -3.608140      6.253006
  H      -8.112651     -4.470036      8.280846
  H      -9.160607     -6.753167      8.254701
  H      -7.964538     -7.274838      4.172751
  H      -2.075396     -4.539368      6.250009
  H      -1.797499     -7.516659      6.920928
  H      -1.768377     -6.123167      8.047322
  H      -5.451506     -5.761000      8.214001
  H      -0.234592     -3.430394      5.164975
  H       2.229275     -3.195756      5.051450
  H       3.714917     -5.089327      5.772612
  H       0.263525     -7.434492      6.744336
  N      -3.947373     -3.499860      5.016143
  N      -4.111672     -2.572907      5.784756
  H      -4.222222     -2.869545      6.784052
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925192282837
  N      -3.083879     -3.744660      2.215843
  C      -2.873744     -4.451838      0.951781
  C      -2.401657     -5.869288      1.227190
  N      -3.256723     -6.490938      2.275465
  C      -4.558157     -6.973754      1.740752
  C      -5.602964     -6.875667      2.841477
  N      -5.446799     -5.574581      3.491680
  Mo     -3.651500     -4.824362      3.760990
  N      -2.264557     -5.888801      4.676115
  C      -1.601791     -7.007854      4.003600
  C      -2.558230     -7.592835      2.990932
  H      -1.329469     -7.790764      4.728760
  H      -0.659170     -6.667018      3.541136
  H      -3.324994     -8.175281      3.519446
  H      -2.050638     -8.255209      2.271024
  H      -6.598653     -6.980583      2.387758
  H      -5.493512     -7.689684      3.580295
  H      -4.860903     -6.321230      0.911967
  H      -4.454796     -8.000669      1.354872
  H      -2.119763     -3.953747      0.325927
  H      -3.815724     -4.456881      0.363085
  H      -1.375923     -5.834759      1.619896
  H      -2.406310     -6.483717      0.312040
  C      -2.902309     -2.273826      2.251581
  C      -3.124706     -1.607619      0.855800
  C      -3.220067     -0.118303      0.974680
  S      -1.967532      0.904051      1.210625
  C      -4.559705      0.527555      0.766995
  O      -5.458964     -0.005841      0.138890
  C      -1.555892     -1.885141      2.837692
  C      -0.351679     -2.302640      2.253599
  C       0.868610     -1.856785      2.756801
  C       0.915710     -0.996111      3.857599
  C      -0.286065     -0.617788      4.441275
  F      -0.265328      0.202294      5.520233
  C      -1.518970     -1.043598      3.954640
  C      -6.634839     -4.799286      3.865406
  C      -7.636181     -4.555298      2.687280
  C      -7.041153     -3.767232      1.574011
  S      -6.520421     -4.372455      0.142029
  C      -6.786431     -2.305211      1.798104
  O      -6.637928     -1.825539      2.912120
  C      -7.353491     -5.370227      5.076860
  C      -7.422958     -4.590937      6.239216
  C      -8.073337     -5.069475      7.378602
  C      -8.656306     -6.337120      7.382385
  C      -8.580862     -7.092251      6.216741
  F      -9.145678     -8.323917      6.195870
  C      -7.951195     -6.636944      5.064706
  C      -1.693174     -5.532598      5.984200
  C      -2.191301     -6.512410      7.104884
  C      -3.670317     -6.605768      7.203220
  S      -4.590488     -7.735907      6.454724
  C      -4.421870     -5.515363      7.895473
  O      -3.951181     -4.394171      8.049769
  C      -0.173732     -5.440481      5.957251
  C       0.406341     -4.256980      5.481259
  C       1.793901     -4.126162      5.414270
  C       2.630086     -5.169994      5.813635
  C       2.035432     -6.335798      6.279234
  F       2.823994     -7.366154      6.673720
  C       0.656253     -6.492610      6.361754
  H      -3.682011     -1.878858      2.918427
  H      -4.058814     -1.989306      0.416629
  H      -2.285252     -1.858241      0.193888
  H      -4.630605      1.569545      1.151672
  H      -0.358675     -2.957397      1.381362
  H       1.799862     -2.172858      2.284821
  H       1.858163     -0.625824      4.261286
  H      -2.437273     -0.704863      4.436542
  H      -6.281562     -3.801644      4.151414
  H      -8.042344     -5.503534      2.314238
  H      -8.459391     -3.975427      3.134229
  H      -6.665771     -1.704758      0.871090
  H      -6.975518     -3.595329      6.244904
  H      -8.129268     -4.448382      8.273828
  H      -9.167471     -6.735948      8.258433
  H      -7.951253     -7.279829      4.185125
  H      -2.075036     -4.541063      6.250332
  H      -1.793640     -7.517973      6.921818
  H      -1.774556     -6.123260      8.047057
  H      -5.464576     -5.770092      8.181712
  H      -0.233660     -3.430382      5.166949
  H       2.230100     -3.195402      5.052479
  H       3.716286     -5.087875      5.775722
  H       0.265313     -7.433603      6.747676
  N      -3.945062     -3.500909      5.017943
  N      -4.111038     -2.575023      5.787456
  H      -4.229176     -2.873639      6.785278
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925198978094
  N      -3.087967     -3.743996      2.215158
  C      -2.879829     -4.449627      0.950075
  C      -2.403851     -5.866199      1.223292
  N      -3.254954     -6.490241      2.273316
  C      -4.556764     -6.975611      1.741317
  C      -5.599986     -6.879069      2.844094
  N      -5.444050     -5.578281      3.494375
  Mo     -3.649109     -4.825949      3.761221
  N      -2.259869     -5.889308      4.672685
  C      -1.595434     -7.006074      3.998039
  C      -2.552430     -7.591563      2.985973
  H      -1.320854     -7.789240      4.722091
  H      -0.653789     -6.663179      3.535142
  H      -3.316971     -8.176381      3.515091
  H      -2.044727     -8.251859      2.264253
  H      -6.596177     -6.985078      2.391563
  H      -5.488753     -7.693464      3.582301
  H      -4.862461     -6.324272      0.912721
  H      -4.452260     -8.002508      1.355710
  H      -2.128805     -3.949551      0.322215
  H      -3.823385     -4.456250      0.363759
  H      -1.377294     -5.829435      1.613771
  H      -2.408776     -6.480371      0.307979
  C      -2.905246     -2.273284      2.252715
  C      -3.128473     -1.604765      0.858235
  C      -3.223886     -0.115621      0.979665
  S      -1.971313      0.906657      1.215552
  C      -4.563155      0.530878      0.771117
  O      -5.461888     -0.001626      0.141458
  C      -1.558077     -1.886546      2.838301
  C      -0.354125     -2.301502      2.251843
  C       0.866171     -1.856189      2.755341
  C       0.913820     -0.998685      3.858657
  C      -0.287575     -0.623620      4.445046
  F      -0.266744      0.192332      5.527075
  C      -1.520608     -1.048823      3.958025
  C      -6.631137     -4.800697      3.866286
  C      -7.632838     -4.559582      2.688028
  C      -7.037631     -3.773392      1.573321
  S      -6.523200     -4.381142      0.140251
  C      -6.779004     -2.311941      1.796963
  O      -6.640237     -1.828999      2.910750
  C      -7.350660     -5.364633      5.080629
  C      -7.429845     -4.574054      6.234775
  C      -8.082388     -5.045086      7.376093
  C      -8.657685     -6.316169      7.389949
  C      -8.572573     -7.082524      6.232233
  F      -9.129392     -8.317930      6.221581
  C      -7.940677     -6.634954      5.078449
  C      -1.691916     -5.535520      5.982884
  C      -2.192197     -6.517727      7.100445
  C      -3.671503     -6.618235      7.189594
  S      -4.579975     -7.758271      6.441130
  C      -4.433156     -5.529328      7.873243
  O      -3.963100     -4.409875      8.041692
  C      -0.172679     -5.441762      5.958911
  C       0.407324     -4.258712      5.481843
  C       1.794726     -4.126787      5.416700
  C       2.631297     -5.169307      5.818976
  C       2.036872     -6.334903      6.285521
  F       2.825731     -7.363888      6.682955
  C       0.657722     -6.492666      6.365994
  H      -3.683882     -1.878745      2.921062
  H      -4.062597     -1.986007      0.418791
  H      -2.289578     -1.854066      0.195095
  H      -4.633945      1.572700      1.156191
  H      -0.361207     -2.953178      1.377272
  H       1.797203     -2.170243      2.281580
  H       1.856349     -0.628687      4.262434
  H      -2.438979     -0.714287      4.442613
  H      -6.276603     -3.802447      4.148697
  H      -8.040419     -5.508102      2.317393
  H      -8.455033     -3.977994      3.134770
  H      -6.647823     -1.714807      0.869140
  H      -6.988006     -3.575909      6.232275
  H      -8.145729     -4.415693      8.264986
  H      -9.170175     -6.709351      8.267775
  H      -7.932416     -7.286460      4.205294
  H      -2.075319     -4.544752      6.249811
  H      -1.789447     -7.521615      6.919588
  H      -1.782981     -6.126680      8.045107
  H      -5.480947     -5.784333      8.139999
  H      -0.232741     -3.433007      5.165210
  H       2.231291     -3.196442      5.054242
  H       3.717486     -5.086430      5.782560
  H       0.266967     -7.433194      6.753229
  N      -3.942576     -3.503465      5.019877
  N      -4.110521     -2.579387      5.791014
  H      -4.236481     -2.881063      6.787095
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925206934157
  N      -3.090573     -3.743802      2.214605
  C      -2.884332     -4.448350      0.948664
  C      -2.406078     -5.864637      1.219733
  N      -3.254340     -6.490614      2.270840
  C      -4.556640     -6.977449      1.741038
  C      -5.598557     -6.881643      2.845423
  N      -5.442292     -5.580987      3.495649
  Mo     -3.647895     -4.827959      3.760621
  N      -2.257662     -5.891270      4.669480
  C      -1.591663     -7.005843      3.993081
  C      -2.548957     -7.591537      2.981324
  H      -1.315346     -7.789662      4.715852
  H      -0.650655     -6.661087      3.530260
  H      -3.311864     -8.178092      3.510898
  H      -2.041109     -8.250424      2.258419
  H      -6.595232     -6.988308      2.393959
  H      -5.486190     -7.696149      3.583384
  H      -4.864419     -6.326858      0.912659
  H      -4.451673     -8.004337      1.355524
  H      -2.135151     -3.947307      0.319277
  H      -3.828909     -4.455496      0.363904
  H      -1.378817     -5.826837      1.608363
  H      -2.411459     -6.478076      0.303934
  C      -2.906819     -2.273228      2.253407
  C      -3.128544     -1.603177      0.859499
  C      -3.225699     -0.114289      0.983084
  S      -1.974896      0.908887      1.224681
  C      -4.565472      0.531345      0.774705
  O      -5.462810     -0.000297      0.142324
  C      -1.559846     -1.887529      2.839879
  C      -0.355496     -2.300918      2.253148
  C       0.864238     -1.854985      2.757285
  C       0.911283     -0.998789      3.861680
  C      -0.290410     -0.626046      4.448783
  F      -0.270621      0.187422      5.532602
  C      -1.523153     -1.051357      3.960752
  C      -6.628354     -4.800868      3.865988
  C      -7.630686     -4.562255      2.688208
  C      -7.036207     -3.778077      1.571598
  S      -6.526894     -4.388201      0.137729
  C      -6.774844     -2.316522      1.792662
  O      -6.640317     -1.830051      2.905445
  C      -7.347246     -5.358799      5.083446
  C      -7.432347     -4.559174      6.230999
  C      -8.084992     -5.024055      7.374816
  C      -8.654238     -6.297738      7.397717
  C      -8.563047     -7.073124      6.246425
  F      -9.113374     -8.311452      6.245100
  C      -7.931046     -6.631900      5.090300
  C      -1.692241     -5.539339      5.981372
  C      -2.193363     -6.524310      7.095764
  C      -3.672801     -6.630356      7.178441
  S      -4.571944     -7.778807      6.431374
  C      -4.441400     -5.542630      7.856459
  O      -3.972160     -4.424542      8.035716
  C      -0.173139     -5.443318      5.959335
  C       0.405792     -4.260251      5.481177
  C       1.792942     -4.126034      5.418345
  C       2.630658     -5.166582      5.823785
  C       2.037347     -6.332574      6.290757
  F       2.827253     -7.359706      6.690900
  C       0.658302     -6.492310      6.369251
  H      -3.685475     -1.878695      2.921778
  H      -4.061459     -1.984646      0.417778
  H      -2.288424     -1.850310      0.197098
  H      -4.637937      1.571964      1.162657
  H      -0.361710     -2.951645      1.377834
  H       1.795509     -2.167874      2.283202
  H       1.853495     -0.628258      4.265690
  H      -2.441617     -0.718632      4.446333
  H      -6.272412     -3.801980      4.144557
  H      -8.040083     -5.510802      2.319682
  H      -8.451799     -3.978852      3.134771
  H      -6.638190     -1.722399      0.863700
  H      -6.994939     -3.559114      6.221332
  H      -8.152778     -4.388049      8.258640
  H      -9.166454     -6.686346      8.277741
  H      -7.917240     -7.290414      4.222479
  H      -2.077446     -4.549529      6.249257
  H      -1.786468     -7.526555      6.915431
  H      -1.789808     -6.132533      8.042567
  H      -5.492226     -5.798118      8.110612
  H      -0.234904     -3.436287      5.161228
  H       2.229417     -3.195609      5.055955
  H       3.716753     -5.081749      5.789313
  H       0.268649     -7.432714      6.757866
  N      -3.941323     -3.506306      5.020560
  N      -4.109922     -2.583836      5.793364
  H      -4.240628     -2.888084      6.788214
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925214303914
  N      -3.090697     -3.743562      2.215022
  C      -2.885969     -4.447476      0.948449
  C      -2.407727     -5.864118      1.217607
  N      -3.254872     -6.491333      2.268795
  C      -4.557656     -6.978102      1.740164
  C      -5.598753     -6.882175      2.845367
  N      -5.441770     -5.581676      3.495743
  Mo     -3.647857     -4.829666      3.759905
  N      -2.257858     -5.894045      4.667402
  C      -1.590950     -7.006881      3.989610
  C      -2.548357     -7.592305      2.977880
  H      -1.313566     -7.791687      4.711016
  H      -0.650307     -6.660726      3.527037
  H      -3.310477     -8.179630      3.507775
  H      -2.040569     -8.250583      2.254363
  H      -6.595856     -6.988880      2.394788
  H      -5.485754     -7.696648      3.583317
  H      -4.866180     -6.327479      0.912106
  H      -4.452999     -8.004930      1.354413
  H      -2.137098     -3.946548      0.318488
  H      -3.830885     -4.453861      0.364216
  H      -1.380000     -5.826918      1.605081
  H      -2.413935     -6.476345      0.300992
  C      -2.907163     -2.273078      2.254248
  C      -3.125195     -1.602909      0.859841
  C      -3.226040     -0.114298      0.984170
  S      -1.977833      0.911513      1.228520
  C      -4.566639      0.528364      0.771943
  O      -5.461049     -0.005223      0.137088
  C      -1.561676     -1.886984      2.843493
  C      -0.356163     -2.300017      2.258932
  C       0.862413     -1.852348      2.764204
  C       0.907381     -0.995415      3.868107
  C      -0.295451     -0.623670      4.453460
  F      -0.277918      0.189836      5.537146
  C      -1.527361     -1.049972      3.963732
  C      -6.626990     -4.799545      3.865263
  C      -7.630131     -4.562267      2.688485
  C      -7.036795     -3.780001      1.569957
  S      -6.530248     -4.391843      0.135717
  C      -6.773880     -2.317960      1.787438
  O      -6.638037     -1.829183      2.899055
  C      -7.344129     -5.354066      5.085174
  C      -7.431858     -4.549139      6.228900
  C      -8.082980     -5.010752      7.374925
  C      -8.647909     -6.286256      7.403834
  C      -8.553899     -7.066922      6.256335
  F      -9.099558     -8.307275      6.261335
  C      -7.923393     -6.629124      5.098101
  C      -1.693328     -5.543529      5.980296
  C      -2.194190     -6.530968      7.091965
  C      -3.673659     -6.639397      7.172063
  S      -4.567617     -7.793673      6.428050
  C      -4.444312     -5.551630      7.847929
  O      -3.974600     -4.434762      8.033016
  C      -0.174187     -5.446087      5.958435
  C       0.403276     -4.263370      5.477743
  C       1.790171     -4.127003      5.416206
  C       2.629186     -5.165279      5.825221
  C       2.037248     -6.331257      6.293860
  F       2.828364     -7.356417      6.696672
  C       0.658299     -6.492814      6.371705
  H      -3.687483     -1.878556      2.920789
  H      -4.055753     -1.985688      0.414298
  H      -2.282092     -1.847553      0.200308
  H      -4.642511      1.568891      1.159510
  H      -0.360534     -2.952060      1.384567
  H       1.794483     -2.164974      2.291495
  H       1.848801     -0.623564      4.272719
  H      -2.446111     -0.716103      4.448062
  H      -6.269783     -3.800186      4.140818
  H      -8.041367     -5.510643      2.321456
  H      -8.450389     -3.977277      3.134684
  H      -6.637188     -1.725835      0.857313
  H      -6.997877     -3.547646      6.214676
  H      -8.152607     -4.370944      8.255838
  H      -9.158662     -6.672512      8.285747
  H      -7.906677     -7.291859      4.233565
  H      -2.079458     -4.554367      6.249170
  H      -1.785155     -7.532027      6.910312
  H      -1.793179     -6.139970      8.040213
  H      -5.496539     -5.806280      8.097189
  H      -0.238262     -3.441632      5.153744
  H       2.226247     -3.196690      5.053031
  H       3.715148     -5.078357      5.791969
  H       0.270164     -7.432891      6.762582
  N      -3.941403     -3.508899      5.020759
  N      -4.109844     -2.587752      5.795055
  H      -4.239846     -2.894366      6.789500
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925219179850
  N      -3.089839     -3.743320      2.215232
  C      -2.886825     -4.446936      0.948174
  C      -2.408671     -5.863797      1.216082
  N      -3.254942     -6.491608      2.267584
  C      -4.558082     -6.978301      1.739969
  C      -5.598370     -6.881934      2.845764
  N      -5.441133     -5.581212      3.495711
  Mo     -3.647403     -4.830209      3.759688
  N      -2.258183     -5.895872      4.666611
  C      -1.590236     -7.007143      3.987393
  C      -2.547572     -7.592609      2.975700
  H      -1.311552     -7.792579      4.707619
  H      -0.650363     -6.659228      3.524558
  H      -3.309027     -8.180596      3.505828
  H      -2.039808     -8.250237      2.251573
  H      -6.595974     -6.989139      2.396492
  H      -5.483971     -7.695914      3.584122
  H      -4.867010     -6.327745      0.911997
  H      -4.453810     -8.005191      1.354307
  H      -2.138569     -3.945986      0.317492
  H      -3.832528     -4.452948      0.365212
  H      -1.380516     -5.827226      1.602439
  H      -2.416197     -6.475228      0.298937
  C      -2.907413     -2.272747      2.254513
  C      -3.123171     -1.602669      0.859696
  C      -3.226327     -0.114218      0.984318
  S      -1.979866      0.912985      1.231893
  C      -4.567668      0.526464      0.770907
  O      -5.460549     -0.008037      0.134721
  C      -1.562974     -1.885783      2.845632
  C      -0.356874     -2.298826      2.262305
  C       0.861221     -1.850579      2.768319
  C       0.904992     -0.993223      3.871910
  C      -0.298500     -0.621307      4.455907
  F      -0.281940      0.192956      5.539011
  C      -1.529933     -1.048076      3.965382
  C      -6.625834     -4.798005      3.864805
  C      -7.629830     -4.562363      2.688596
  C      -7.037688     -3.781719      1.568354
  S      -6.531838     -4.394752      0.134186
  C      -6.774718     -2.319278      1.783157
  O      -6.636736     -1.829235      2.893963
  C      -7.341772     -5.350134      5.086371
  C      -7.431999     -4.541559      6.227386
  C      -8.082328     -5.001029      7.374733
  C      -8.643959     -6.277919      7.407685
  C      -8.547493     -7.062166      6.262866
  F      -9.089665     -8.303999      6.272043
  C      -7.917735     -6.626615      5.103372
  C      -1.694104     -5.547295      5.980505
  C      -2.194663     -6.537556      7.089277
  C      -3.674290     -6.647611      7.167674
  S      -4.564844     -7.806109      6.426428
  C      -4.445858     -5.559052      7.841364
  O      -3.975101     -4.443360      8.030482
  C      -0.174910     -5.448640      5.958651
  C       0.401183     -4.266155      5.475559
  C       1.787971     -4.128255      5.414391
  C       2.628030     -5.164609      5.826195
  C       2.037339     -6.330251      6.297016
  F       2.829480     -7.353605      6.702396
  C       0.658480     -6.493366      6.374748
  H      -3.689130     -1.878557      2.919692
  H      -4.052265     -1.986268      0.411786
  H      -2.278034     -1.845973      0.202289
  H      -4.645691      1.566563      1.159247
  H      -0.360475     -2.951753      1.388587
  H       1.793733     -2.163156      2.296442
  H       1.846033     -0.621034      4.277077
  H      -2.448788     -0.712889      4.448654
  H      -6.267980     -3.798123      4.137756
  H      -8.041082     -5.511467      2.323332
  H      -8.450149     -3.976845      3.133938
  H      -6.639839     -1.728126      0.852211
  H      -7.000908     -3.538863      6.210126
  H      -8.153657     -4.358540      8.253548
  H      -9.153860     -6.662676      8.290747
  H      -7.898772     -7.292209      4.241114
  H      -2.081042     -4.558950      6.251144
  H      -1.783799     -7.537567      6.906263
  H      -1.795532     -6.147787      8.038904
  H      -5.499617     -5.811823      8.086142
  H      -0.241281     -3.446172      5.148980
  H       2.223072     -3.198177      5.049511
  H       3.713882     -5.076182      5.793329
  H       0.271543     -7.433164      6.767448
  N      -3.940880     -3.510217      5.021182
  N      -4.109367     -2.589800      5.796345
  H      -4.239468     -2.897621      6.790476
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925223591173
  N      -3.088582     -3.743016      2.216063
  C      -2.887353     -4.446268      0.948413
  C      -2.409093     -5.863248      1.215120
  N      -3.254529     -6.491908      2.266828
  C      -4.557947     -6.978714      1.740070
  C      -5.597507     -6.881931      2.846442
  N      -5.440311     -5.580614      3.495327
  Mo     -3.646630     -4.830671      3.760039
  N      -2.258243     -5.897850      4.666532
  C      -1.588951     -7.007362      3.985516
  C      -2.546209     -7.593015      2.973885
  H      -1.308399     -7.793196      4.704527
  H      -0.650238     -6.657177      3.522050
  H      -3.306994     -8.181726      3.504163
  H      -2.038486     -8.249819      2.248994
  H      -6.595653     -6.990152      2.398773
  H      -5.481212     -7.695028      3.585548
  H      -4.867253     -6.328395      0.912025
  H      -4.453972     -8.005749      1.354745
  H      -2.140001     -3.945004      0.316948
  H      -3.834138     -4.452150      0.367166
  H      -1.380618     -5.827093      1.600604
  H      -2.417783     -6.473842      0.297423
  C      -2.908172     -2.272165      2.255404
  C      -3.122744     -1.602334      0.860275
  C      -3.228209     -0.114017      0.984907
  S      -1.983456      0.914819      1.234150
  C      -4.569966      0.524651      0.768424
  O      -5.460480     -0.011157      0.130030
  C      -1.564679     -1.883881      2.847915
  C      -0.358182     -2.296642      2.265227
  C       0.859661     -1.848457      2.772062
  C       0.902483     -0.991418      3.875911
  C      -0.301510     -0.619229      4.458827
  F      -0.285539      0.195667      5.541510
  C      -1.532573     -1.046105      3.967635
  C      -6.624562     -4.796230      3.863508
  C      -7.629344     -4.562827      2.687495
  C      -7.038462     -3.783189      1.565898
  S      -6.531017     -4.397135      0.132546
  C      -6.778194     -2.320027      1.778647
  O      -6.639726     -1.828514      2.888777
  C      -7.339623     -5.345854      5.086613
  C      -7.431000     -4.534517      6.225580
  C      -8.080921     -4.991898      7.373998
  C      -8.640841     -6.269470      7.410146
  C      -8.543129     -7.056523      6.267383
  F      -9.083473     -8.299106      6.279772
  C      -7.913868     -6.623066      5.106827
  C      -1.694155     -5.551461      5.981317
  C      -2.194660     -6.544623      7.087046
  C      -3.674485     -6.654733      7.164565
  S      -4.563882     -7.815692      6.426055
  C      -4.445638     -5.565054      7.837056
  O      -3.973073     -4.450712      8.029437
  C      -0.174978     -5.451838      5.959477
  C       0.399872     -4.269838      5.473387
  C       1.786579     -4.130836      5.411739
  C       2.627587     -5.165245      5.826380
  C       2.038070     -6.330032      6.300543
  F       2.831143     -7.351462      6.708929
  C       0.659298     -6.494529      6.378545
  H      -3.691131     -1.878750      2.919618
  H      -4.050651     -1.986931      0.410761
  H      -2.276049     -1.844588      0.204480
  H      -4.650534      1.564562      1.156778
  H      -0.361402     -2.949642      1.391555
  H       1.792505     -2.160666      2.300606
  H       1.843270     -0.619533      4.281945
  H      -2.451484     -0.709783      4.450089
  H      -6.266263     -3.795719      4.133662
  H      -8.039208     -5.513218      2.323939
  H      -8.450448     -3.977756      3.131827
  H      -6.645368     -1.729624      0.846922
  H      -7.001496     -3.531182      6.205883
  H      -8.153079     -4.347252      8.251155
  H      -9.150243     -6.652753      8.294136
  H      -7.893915     -7.290764      4.246234
  H      -2.081665     -4.563944      6.254120
  H      -1.783250     -7.544002      6.901937
  H      -1.796310     -6.157273      8.038071
  H      -5.500776     -5.815422      8.078389
  H      -0.243565     -3.451399      5.144885
  H       2.220374     -3.201366      5.043822
  H       3.713343     -5.075774      5.793142
  H       0.273415     -7.433823      6.773437
  N      -3.940188     -3.511739      5.022253
  N      -4.108185     -2.592029      5.798453
  H      -4.237565     -2.901057      6.792224
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925224032498
  N      -3.087656     -3.743064      2.216360
  C      -2.887451     -4.446081      0.948386
  C      -2.409109     -5.863044      1.214675
  N      -3.254114     -6.491880      2.266656
  C      -4.557748     -6.978635      1.740358
  C      -5.596867     -6.881548      2.847093
  N      -5.439644     -5.579889      3.495233
  Mo     -3.645738     -4.830616      3.760460
  N      -2.257994     -5.898815      4.666747
  C      -1.588137     -7.007597      3.984812
  C      -2.545388     -7.593181      2.973124
  H      -1.306838     -7.793528      4.703370
  H      -0.649979     -6.656466      3.520972
  H      -3.305905     -8.182271      3.503349
  H      -2.037738     -8.249470      2.247735
  H      -6.595340     -6.990347      2.400366
  H      -5.479473     -7.694128      3.586638
  H      -4.867202     -6.328465      0.912248
  H      -4.454080     -8.005790      1.355292
  H      -2.140683     -3.944518      0.316515
  H      -3.834890     -4.452018      0.368201
  H      -1.380489     -5.827013      1.599747
  H      -2.418473     -6.473450      0.296865
  C      -2.908425     -2.272074      2.255799
  C      -3.123800     -1.602325      0.860733
  C      -3.230139     -0.114085      0.985464
  S      -1.986120      0.915464      1.235100
  C      -4.572164      0.523804      0.768523
  O      -5.461465     -0.011961      0.128380
  C      -1.564939     -1.883134      2.848002
  C      -0.358661     -2.296109      2.264986
  C       0.859465     -1.848228      2.771483
  C       0.902546     -0.991010      3.875177
  C      -0.301264     -0.618232      4.458128
  F      -0.284727      0.197465      5.540252
  C      -1.532484     -1.045210      3.967586
  C      -6.623515     -4.795110      3.863420
  C      -7.628930     -4.562553      2.687542
  C      -7.038786     -3.783340      1.565261
  S      -6.530823     -4.397480      0.132187
  C      -6.779108     -2.320112      1.777283
  O      -6.637000     -1.828720      2.887031
  C      -7.338628     -5.343666      5.086960
  C      -7.431618     -4.530955      6.224801
  C      -8.082155     -4.987373      7.373269
  C      -8.640948     -6.265406      7.410675
  C      -8.541526     -7.053903      6.269049
  F      -9.080620     -8.297007      6.282647
  C      -7.911758     -6.621380      5.108432
  C      -1.694093     -5.553587      5.982011
  C      -2.194605     -6.548078      7.086349
  C      -3.674493     -6.659385      7.162217
  S      -4.561802     -7.822755      6.425008
  C      -4.446872     -5.569237      7.832571
  O      -3.973531     -4.455793      8.028396
  C      -0.175029     -5.453142      5.960570
  C       0.399151     -4.270783      5.474323
  C       1.785808     -4.130911      5.412828
  C       2.627368     -5.164619      5.827947
  C       2.038527     -6.329533      6.302577
  F       2.832188     -7.350124      6.711918
  C       0.659831     -6.495115      6.380142
  H      -3.691524     -1.879230      2.920172
  H      -4.051612     -1.987432      0.411468
  H      -2.277065     -1.844281      0.204880
  H      -4.654022      1.563141      1.158142
  H      -0.362402     -2.949096      1.391307
  H       1.792180     -2.160565      2.299872
  H       1.843474     -0.619361      4.281113
  H      -2.451264     -0.708469      4.449992
  H      -6.264905     -3.794448      4.132570
  H      -8.038041     -5.513674      2.325015
  H      -8.450282     -3.977851      3.131792
  H      -6.650022     -1.729485      0.845141
  H      -7.002971     -3.527264      6.204209
  H      -8.155554     -4.341598      8.249490
  H      -9.150698     -6.648013      8.294758
  H      -7.890593     -7.290096      4.248664
  H      -2.082024     -4.566538      6.255917
  H      -1.781931     -7.546940      6.901237
  H      -1.797730     -6.161081      8.038154
  H      -5.503334     -5.818331      8.069326
  H      -0.244906     -3.452750      5.146018
  H       2.218507     -3.201186      5.044273
  H       3.713081     -5.074524      5.794840
  H       0.274450     -7.434553      6.775180
  N      -3.939095     -3.512417      5.023280
  N      -4.105903     -2.593280      5.800490
  H      -4.235551     -2.903193      6.793945
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925227394061
  N      -3.086702     -3.743306      2.217160
  C      -2.887262     -4.445955      0.948793
  C      -2.408729     -5.862958      1.214517
  N      -3.253355     -6.492427      2.266489
  C      -4.557055     -6.979418      1.740409
  C      -5.595981     -6.882044      2.847405
  N      -5.438986     -5.579688      3.494154
  Mo     -3.644856     -4.831171      3.760884
  N      -2.257619     -5.900369      4.667002
  C      -1.586797     -7.008067      3.983928
  C      -2.544065     -7.593829      2.972333
  H      -1.304096     -7.793900      4.701994
  H      -0.649389     -6.655569      3.519636
  H      -3.304303     -8.183308      3.502514
  H      -2.036423     -8.249642      2.246527
  H      -6.594640     -6.991892      2.401416
  H      -5.477647     -7.693824      3.587689
  H      -4.866722     -6.329649      0.912067
  H      -4.453472     -8.006769      1.355845
  H      -2.140974     -3.944051      0.316645
  H      -3.835219     -4.451884      0.369419
  H      -1.380080     -5.826849      1.599504
  H      -2.418198     -6.472978      0.296459
  C      -2.909187     -2.272018      2.256954
  C      -3.125522     -1.602304      0.862060
  C      -3.233338     -0.114190      0.986970
  S      -1.990881      0.916695      1.238463
  C      -4.575572      0.522503      0.767923
  O      -5.462274     -0.013326      0.124172
  C      -1.566052     -1.882009      2.849236
  C      -0.359577     -2.294552      2.266288
  C       0.858412     -1.846768      2.773184
  C       0.901023     -0.989864      3.877173
  C      -0.302967     -0.617186      4.459753
  F      -0.286758      0.198713      5.541780
  C      -1.534031     -1.044359      3.969028
  C      -6.622512     -4.794061      3.861358
  C      -7.628491     -4.563181      2.685405
  C      -7.039200     -3.783978      1.562614
  S      -6.528491     -4.398652      0.130865
  C      -6.783045     -2.320061      1.773731
  O      -6.640663     -1.827823      2.883082
  C      -7.337565     -5.340783      5.085816
  C      -7.429532     -4.526997      6.222907
  C      -8.080165     -4.981813      7.371969
  C      -8.639912     -6.259367      7.410779
  C      -8.541293     -7.049086      6.269892
  F      -9.081222     -8.291812      6.284796
  C      -7.911555     -6.618118      5.108699
  C      -1.693630     -5.556192      5.982510
  C      -2.194261     -6.551883      7.085528
  C      -3.674219     -6.661960      7.161793
  S      -4.562947     -7.825033      6.425751
  C      -4.445347     -5.571102      7.832501
  O      -3.970260     -4.458640      8.029959
  C      -0.174723     -5.455199      5.961090
  C       0.398993     -4.273193      5.473251
  C       1.785566     -4.132782      5.411408
  C       2.627610     -5.165544      5.827821
  C       2.039299     -6.329962      6.304296
  F       2.833448     -7.349496      6.715325
  C       0.660675     -6.496213      6.381952
  H      -3.692612     -1.880122      2.921476
  H      -4.053044     -1.988245      0.412940
  H      -2.278709     -1.843550      0.206034
  H      -4.659839      1.561018      1.159171
  H      -0.363189     -2.947097      1.392275
  H       1.791313     -2.158774      2.301732
  H       1.841767     -0.618343      4.283668
  H      -2.452993     -0.707566      4.451080
  H      -6.263667     -3.793052      4.128919
  H      -8.036373     -5.515141      2.323757
  H      -8.450312     -3.979269      3.129748
  H      -6.656485     -1.729645      0.841049
  H      -6.999939     -3.523732      6.201239
  H      -8.152875     -4.335075      8.247537
  H      -9.149766     -6.640733      8.295336
  H      -7.891224     -7.287612      4.249505
  H      -2.081662     -4.569475      6.257536
  H      -1.782633     -7.550900      6.898793
  H      -1.796701     -6.166970      8.037901
  H      -5.502277     -5.818832      8.068493
  H      -0.245566     -3.455692      5.144558
  H       2.217300     -3.203279      5.041177
  H       3.713293     -5.075175      5.794424
  H       0.275690     -7.435288      6.778240
  N      -3.938422     -3.514090      5.024451
  N      -4.103047     -2.595729      5.803116
  H      -4.231113     -2.906516      6.796446
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925228476260
  N      -3.086367     -3.743551      2.217012
  C      -2.887259     -4.445902      0.948479
  C      -2.408554     -5.862867      1.214047
  N      -3.252894     -6.492354      2.266260
  C      -4.556733     -6.979299      1.740411
  C      -5.595449     -6.881764      2.847655
  N      -5.438369     -5.579330      3.493962
  Mo     -3.643847     -4.831160      3.760952
  N      -2.256904     -5.900931      4.666731
  C      -1.585979     -7.008367      3.983238
  C      -2.543374     -7.593933      2.971671
  H      -1.303026     -7.794161      4.701236
  H      -0.648693     -6.655712      3.518832
  H      -3.303508     -8.183613      3.501775
  H      -2.035822     -8.249473      2.245562
  H      -6.594197     -6.991909      2.401881
  H      -5.476890     -7.693421      3.588064
  H      -4.866567     -6.329652      0.912059
  H      -4.453317     -8.006729      1.356015
  H      -2.141194     -3.943778      0.316233
  H      -3.835362     -4.451850      0.369370
  H      -1.379858     -5.826582      1.598918
  H      -2.418058     -6.472992      0.296069
  C      -2.909352     -2.272222      2.257207
  C      -3.127255     -1.602347      0.862675
  C      -3.235716     -0.114368      0.987967
  S      -1.993824      0.917321      1.238754
  C      -4.578173      0.521791      0.768601
  O      -5.463662     -0.013848      0.122983
  C      -1.565965     -1.882095      2.848755
  C      -0.359689     -2.294734      2.265440
  C       0.858464     -1.847012      2.771914
  C       0.901434     -0.990001      3.875827
  C      -0.302316     -0.617266      4.458788
  F      -0.285716      0.198697      5.540756
  C      -1.533580     -1.044487      3.968561
  C      -6.621443     -4.793478      3.861413
  C      -7.628077     -4.562697      2.685759
  C      -7.039370     -3.783595      1.562619
  S      -6.528762     -4.398554      0.131092
  C      -6.783124     -2.319625      1.773192
  O      -6.636378     -1.827775      2.882133
  C      -7.336770     -5.339428      5.086129
  C      -7.430190     -4.524334      6.222151
  C      -8.081362     -4.978250      7.371284
  C      -8.640159     -6.256170      7.411245
  C      -8.540008     -7.047250      6.271400
  F      -9.078836     -8.290434      6.287452
  C      -7.909746     -6.617207      5.110168
  C      -1.693602     -5.557338      5.982606
  C      -2.194585     -6.553482      7.084996
  C      -3.674558     -6.664705      7.159459
  S      -4.561174     -7.829794      6.423831
  C      -4.447391     -5.573908      7.828293
  O      -3.972001     -4.462183      8.029357
  C      -0.174815     -5.455650      5.961909
  C       0.398739     -4.273228      5.474900
  C       1.785244     -4.132133      5.413832
  C       2.627538     -5.164706      5.830196
  C       2.039453     -6.329617      6.305853
  F       2.833885     -7.348911      6.716938
  C       0.660887     -6.496510      6.382655
  H      -3.692458     -1.880866      2.922399
  H      -4.055002     -1.988740      0.414405
  H      -2.281053     -1.843202      0.205705
  H      -4.663580      1.559764      1.160993
  H      -0.363662     -2.947193      1.391365
  H       1.791243     -2.159193      2.300344
  H       1.842257     -0.618382      4.282061
  H      -2.452573     -0.708037      4.450780
  H      -6.262246     -3.792540      4.128767
  H      -8.036108     -5.514780      2.324616
  H      -8.449536     -3.978860      3.130876
  H      -6.660401     -1.728980      0.840121
  H      -7.001113     -3.520862      6.199622
  H      -8.155183     -4.330512      8.246016
  H      -9.150397     -6.636828      8.295886
  H      -7.888111     -7.287753      4.251824
  H      -2.081960     -4.570814      6.257924
  H      -1.782091     -7.552248      6.898771
  H      -1.798417     -6.168336      8.037845
  H      -5.505390     -5.821232      8.059798
  H      -0.246028     -3.455798      5.146390
  H       2.216461     -3.202093      5.044316
  H       3.713213     -5.073995      5.797485
  H       0.275969     -7.435810      6.778503
  N      -3.937217     -3.514851      5.025313
  N      -4.100050     -2.597422      5.805427
  H      -4.228212     -2.909611      6.798397
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925229654411
  N      -3.086176     -3.743821      2.216669
  C      -2.886963     -4.446037      0.948150
  C      -2.408283     -5.863068      1.213718
  N      -3.252533     -6.492517      2.266045
  C      -4.556421     -6.979431      1.740283
  C      -5.595128     -6.881578      2.847567
  N      -5.437980     -5.579046      3.493398
  Mo     -3.643107     -4.831176      3.760666
  N      -2.256467     -5.901318      4.666359
  C      -1.585426     -7.008548      3.982695
  C      -2.542939     -7.594121      2.971302
  H      -1.302130     -7.794239      4.700690
  H      -0.648181     -6.655803      3.518265
  H      -3.303045     -8.183833      3.501418
  H      -2.035420     -8.249666      2.245168
  H      -6.593812     -6.991922      2.401608
  H      -5.476867     -7.693151      3.588132
  H      -4.866333     -6.329935      0.911864
  H      -4.453095     -8.006950      1.356093
  H      -2.140754     -3.943972      0.315977
  H      -3.834886     -4.451849      0.368767
  H      -1.379580     -5.826651      1.598594
  H      -2.417559     -6.473305      0.295820
  C      -2.909543     -2.272417      2.257182
  C      -3.128128     -1.602546      0.862828
  C      -3.237365     -0.114689      0.988272
  S      -1.996348      0.917835      1.239986
  C      -4.580088      0.520834      0.768410
  O      -5.464365     -0.014771      0.121080
  C      -1.566306     -1.882076      2.848757
  C      -0.359792     -2.294607      2.265847
  C       0.858091     -1.846651      2.772645
  C       0.900684     -0.989638      3.876593
  C      -0.303256     -0.617156      4.459250
  F      -0.287155      0.198507      5.541414
  C      -1.534379     -1.044399      3.968550
  C      -6.620730     -4.793001      3.860826
  C      -7.627882     -4.562198      2.685472
  C      -7.039766     -3.782991      1.562146
  S      -6.528418     -4.398295      0.131141
  C      -6.784336     -2.318696      1.771974
  O      -6.634695     -1.826951      2.880550
  C      -7.336078     -5.338516      5.085814
  C      -7.429341     -4.522861      6.221446
  C      -8.080382     -4.976233      7.370879
  C      -8.639205     -6.254106      7.411512
  C      -8.539159     -7.045759      6.272034
  F      -9.077938     -8.288953      6.288776
  C      -7.908999     -6.616301      5.110539
  C      -1.693730     -5.558129      5.982501
  C      -2.194957     -6.554675      7.084286
  C      -3.674979     -6.665374      7.158815
  S      -4.561961     -7.830494      6.423505
  C      -4.447441     -5.574510      7.827965
  O      -3.971369     -4.463278      8.030213
  C      -0.174997     -5.456076      5.962045
  C       0.398585     -4.273943      5.474495
  C       1.785044     -4.132598      5.413875
  C       2.627405     -5.164803      5.831101
  C       2.039322     -6.329632      6.307076
  F       2.833834     -7.348580      6.718867
  C       0.660784     -6.496595      6.383585
  H      -3.692709     -1.881496      2.922548
  H      -4.055812     -1.989425      0.414832
  H      -2.282139     -1.842916      0.205386
  H      -4.666749      1.558285      1.161866
  H      -0.363392     -2.947154      1.391829
  H       1.791068     -2.158850      2.301472
  H       1.841274     -0.617750      4.283116
  H      -2.453677     -0.708282      4.450418
  H      -6.261354     -3.792092      4.128105
  H      -8.036257     -5.514158      2.324423
  H      -8.448916     -3.978412      3.131477
  H      -6.664655     -1.727913      0.838601
  H      -7.000038     -3.519498      6.198408
  H      -8.154042     -4.328109      8.245336
  H      -9.149366     -6.634305      8.296392
  H      -7.887293     -7.287357      4.252590
  H      -2.082222     -4.571716      6.258036
  H      -1.783114     -7.553585      6.897338
  H      -1.798538     -6.170339      8.037352
  H      -5.505580     -5.821614      8.059060
  H      -0.246147     -3.456831      5.145068
  H       2.216253     -3.202553      5.044335
  H       3.713086     -5.074020      5.798844
  H       0.275738     -7.435602      6.780021
  N      -3.936484     -3.515598      5.025739
  N      -4.097557     -2.599105      5.807266
  H      -4.224773     -2.912374      6.800111
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925231570055
  N      -3.086486     -3.743726      2.215774
  C      -2.887497     -4.445689      0.947218
  C      -2.408389     -5.862715      1.212423
  N      -3.251853     -6.492397      2.265239
  C      -4.555894     -6.979591      1.740175
  C      -5.594245     -6.881481      2.847820
  N      -5.437005     -5.578952      3.493281
  Mo     -3.641773     -4.831102      3.760038
  N      -2.255346     -5.901551      4.665226
  C      -1.583793     -7.007997      3.980920
  C      -2.541531     -7.593832      2.969960
  H      -1.299444     -7.793708      4.698500
  H      -0.646924     -6.654513      3.516280
  H      -3.301165     -8.183904      3.500366
  H      -2.034068     -8.249140      2.243558
  H      -6.592962     -6.992099      2.401885
  H      -5.476028     -7.693065      3.588429
  H      -4.866348     -6.330349      0.911769
  H      -4.452553     -8.007182      1.356183
  H      -2.141511     -3.943559      0.314764
  H      -3.835461     -4.451512      0.367893
  H      -1.379448     -5.825993      1.596683
  H      -2.417768     -6.472983      0.294554
  C      -2.910304     -2.272215      2.256649
  C      -3.128648     -1.602296      0.862394
  C      -3.238974     -0.114581      0.988040
  S      -1.998954      0.918889      1.241018
  C      -4.581995      0.520025      0.766948
  O      -5.465195     -0.016240      0.118706
  C      -1.567556     -1.881751      2.849065
  C      -0.360492     -2.293565      2.266811
  C       0.856799     -1.845416      2.774779
  C       0.898418     -0.989271      3.879448
  C      -0.306062     -0.617701      4.461560
  F      -0.291115      0.196708      5.544615
  C      -1.536731     -1.044650      3.969341
  C      -6.619319     -4.792477      3.860481
  C      -7.627185     -4.562102      2.685594
  C      -7.039965     -3.783129      1.561717
  S      -6.528451     -4.399190      0.131119
  C      -6.785285     -2.318401      1.770337
  O      -6.634104     -1.826283      2.878501
  C      -7.334426     -5.336603      5.086309
  C      -7.428456     -4.518857      6.220419
  C      -8.079174     -4.970656      7.370656
  C      -8.636962     -6.248910      7.413573
  C      -8.536176     -7.042588      6.275570
  F      -9.073821     -8.286231      6.294687
  C      -7.906233     -6.614802      5.113337
  C      -1.693999     -5.559824      5.982365
  C      -2.195944     -6.558047      7.082022
  C      -3.676157     -6.668427      7.156018
  S      -4.562793     -7.834224      6.421204
  C      -4.448570     -5.577703      7.825458
  O      -3.971797     -4.467237      8.030152
  C      -0.175258     -5.457190      5.962600
  C       0.398247     -4.276257      5.472243
  C       1.784653     -4.134642      5.412097
  C       2.627122     -5.165500      5.832579
  C       2.039102     -6.329358      6.311103
  F       2.833720     -7.347062      6.725731
  C       0.660577     -6.496384      6.387343
  H      -3.693949     -1.881779      2.921753
  H      -4.055896     -1.989701      0.413919
  H      -2.282358     -1.841925      0.205045
  H      -4.669874      1.557389      1.160343
  H      -0.363161     -2.945747      1.392506
  H       1.790219     -2.157062      2.304096
  H       1.838542     -0.617259      4.286925
  H      -2.456569     -0.709363      4.450736
  H      -6.259682     -3.791415      4.126960
  H      -8.036038     -5.514020      2.324981
  H      -8.447737     -3.978154      3.132321
  H      -6.667392     -1.727914      0.836577
  H      -6.999907     -3.515215      6.195546
  H      -8.153309     -4.321073      8.243987
  H      -9.146838     -6.627897      8.299138
  H      -7.883623     -7.287565      4.256759
  H      -2.082958     -4.573846      6.258750
  H      -1.784669     -7.556853      6.893322
  H      -1.799782     -6.175583      8.035966
  H      -5.507162     -5.824467      8.054913
  H      -0.246418     -3.460354      5.139662
  H       2.216146     -3.205432      5.040762
  H       3.712800     -5.074508      5.800838
  H       0.275410     -7.434325      6.786155
  N      -3.935178     -3.516576      5.026284
  N      -4.095278     -2.601542      5.809644
  H      -4.222199     -2.916664      6.802053
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925233547066
  N      -3.086717     -3.743259      2.214279
  C      -2.887913     -4.445369      0.945921
  C      -2.408651     -5.862413      1.211128
  N      -3.251386     -6.491954      2.264621
  C      -4.555723     -6.979194      1.740456
  C      -5.593538     -6.880517      2.848510
  N      -5.435928     -5.578013      3.493601
  Mo     -3.640264     -4.830209      3.759183
  N      -2.254467     -5.901161      4.664203
  C      -1.582473     -7.006954      3.979379
  C      -2.540516     -7.593178      2.969009
  H      -1.296986     -7.792672      4.696526
  H      -0.646061     -6.652748      3.514351
  H      -3.299709     -8.183426      3.499866
  H      -2.033218     -8.248445      2.242436
  H      -6.592379     -6.991147      2.402766
  H      -5.475373     -7.692094      3.589193
  H      -4.866634     -6.330108      0.912092
  H      -4.452608     -8.006874      1.356658
  H      -2.142017     -3.943481      0.313118
  H      -3.835893     -4.451226      0.366597
  H      -1.379413     -5.825553      1.594612
  H      -2.418435     -6.472887      0.293400
  C      -2.911095     -2.271583      2.255023
  C      -3.128404     -1.602058      0.860521
  C      -3.239763     -0.114418      0.985830
  S      -2.000648      0.919818      1.240447
  C      -4.583062      0.519213      0.763378
  O      -5.465602     -0.018113      0.115147
  C      -1.569096     -1.880818      2.848748
  C      -0.361343     -2.292137      2.267615
  C       0.855265     -1.844076      2.777289
  C       0.895616     -0.988963      3.882783
  C      -0.309604     -0.617918      4.463782
  F      -0.295996      0.195277      5.547700
  C      -1.539676     -1.044143      3.969420
  C      -6.617835     -4.791395      3.861074
  C      -7.626353     -4.560717      2.686734
  C      -7.040054     -3.781927      1.562371
  S      -6.528431     -4.398416      0.131919
  C      -6.785922     -2.316843      1.769664
  O      -6.631074     -1.824722      2.877328
  C      -7.332683     -5.335377      5.087155
  C      -7.427151     -4.516963      6.220808
  C      -8.077506     -4.968491      7.371348
  C      -8.634530     -6.247075      7.415011
  C      -8.533332     -7.041333      6.277480
  F      -9.070169     -8.285307      6.297437
  C      -7.903668     -6.613876      5.114955
  C      -1.694427     -5.561323      5.982540
  C      -2.197165     -6.561699      7.079417
  C      -3.677639     -6.671042      7.153611
  S      -4.564964     -7.836926      6.419795
  C      -4.448953     -5.580271      7.824265
  O      -3.971240     -4.470501      8.030378
  C      -0.175617     -5.458412      5.963343
  C       0.397903     -4.279807      5.467577
  C       1.784304     -4.138295      5.407650
  C       2.626689     -5.166926      5.833854
  C       2.038590     -6.328569      6.317664
  F       2.833143     -7.344057      6.737768
  C       0.660026     -6.495364      6.393845
  H      -3.695575     -1.881429      2.919331
  H      -4.055020     -1.990002      0.411174
  H      -2.281390     -1.841207      0.203910
  H      -4.671843      1.556815      1.155952
  H      -0.362867     -2.944045      1.393091
  H       1.789240     -2.155257      2.307380
  H       1.835206     -0.617229      4.291728
  H      -2.460140     -0.709288      4.449932
  H      -6.258075     -3.790311      4.127421
  H      -8.035746     -5.512466      2.326246
  H      -8.446435     -3.976619      3.134149
  H      -6.671423     -1.726241      0.835599
  H      -6.999225     -3.513073      6.195356
  H      -8.151862     -4.318531      8.244378
  H      -9.144058     -6.625875      8.300857
  H      -7.880524     -7.287233      4.258861
  H      -2.083780     -4.575866      6.260143
  H      -1.786914     -7.560437      6.888149
  H      -1.800779     -6.181979      8.034411
  H      -5.507653     -5.826516      8.053875
  H      -0.246550     -3.465826      5.129905
  H       2.216364     -3.210957      5.032303
  H       3.712370     -5.075863      5.802463
  H       0.274527     -7.431197      6.797232
  N      -3.933589     -3.516733      5.026727
  N      -4.093056     -2.603486      5.812206
  H      -4.219256     -2.920746      6.804113
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925238364096
  N      -3.087763     -3.741573      2.211644
  C      -2.890900     -4.443478      0.943119
  C      -2.410040     -5.860278      1.207098
  N      -3.249670     -6.490686      2.262531
  C      -4.554697     -6.979095      1.741325
  C      -5.590606     -6.879956      2.851096
  N      -5.432647     -5.577155      3.495010
  Mo     -3.636522     -4.828895      3.757855
  N      -2.251517     -5.900766      4.661597
  C      -1.577276     -7.003610      3.974177
  C      -2.535975     -7.591157      2.965179
  H      -1.287683     -7.789500      4.689499
  H      -0.642854     -6.645951      3.507787
  H      -3.293283     -8.182695      3.497318
  H      -2.028964     -8.245417      2.237480
  H      -6.590095     -6.991558      2.406990
  H      -5.470760     -7.691110      3.592098
  H      -4.867633     -6.330777      0.913098
  H      -4.451614     -8.006956      1.358049
  H      -2.146625     -3.941245      0.308622
  H      -3.840043     -4.449962      0.365566
  H      -1.379793     -5.822760      1.587848
  H      -2.421539     -6.470589      0.289278
  C      -2.913916     -2.269492      2.252211
  C      -3.128446     -1.600328      0.857315
  C      -3.241933     -0.112783      0.982446
  S      -2.004596      0.922652      1.241116
  C      -4.585631      0.518897      0.756656
  O      -5.467118     -0.020864      0.109086
  C      -1.573549     -1.878098      2.849115
  C      -0.364355     -2.287072      2.269362
  C       0.850842     -1.839661      2.783042
  C       0.888378     -0.988268      3.891479
  C      -0.318395     -0.619421      4.470831
  F      -0.307581      0.190211      5.557344
  C      -1.547102     -1.044112      3.971837
  C      -6.613865     -4.789544      3.861840
  C      -7.623548     -4.560535      2.688167
  C      -7.039125     -3.782720      1.562224
  S      -6.528077     -4.400559      0.131935
  C      -6.786397     -2.317063      1.767261
  O      -6.631694     -1.823621      2.874372
  C      -7.328141     -5.330460      5.089651
  C      -7.424667     -4.507832      6.220174
  C      -8.074826     -4.956130      7.372074
  C      -8.629622     -6.235568      7.420228
  C      -8.526427     -7.033906      6.285790
  F      -9.060869     -8.278814      6.310354
  C      -7.896856     -6.609781      5.121961
  C      -1.694847     -5.566476      5.983162
  C      -2.199820     -6.573023      7.072372
  C      -3.680886     -6.681385      7.145488
  S      -4.568208     -7.848521      6.413672
  C      -4.451317     -5.590756      7.817501
  O      -3.971771     -4.482804      8.028845
  C      -0.175936     -5.462724      5.965762
  C       0.397222     -4.290520      5.454648
  C       1.783532     -4.148898      5.394702
  C       2.626103     -5.170857      5.836573
  C       2.038273     -6.326073      6.335734
  F       2.833017     -7.334852      6.771258
  C       0.659625     -6.492950      6.411965
  H      -3.700328     -1.880100      2.914757
  H      -4.053522     -1.989140      0.405526
  H      -2.279467     -1.838261      0.202788
  H      -4.675883      1.557322      1.146751
  H      -0.363524     -2.936780      1.393178
  H       1.785962     -2.148674      2.313949
  H       1.826869     -0.617605      4.303884
  H      -2.468812     -0.710980      4.451141
  H      -6.253748     -3.787887      4.125733
  H      -8.033054     -5.512798      2.329100
  H      -8.443386     -3.976178      3.135681
  H      -6.672768     -1.727321      0.832595
  H      -6.998707     -3.503202      6.191140
  H      -8.150582     -4.303148      8.242716
  H      -9.138805     -6.611986      8.307289
  H      -7.871883     -7.286416      4.268533
  H      -2.085331     -4.582507      6.264401
  H      -1.790806     -7.571059      6.874859
  H      -1.804243     -6.200255      8.030551
  H      -5.511046     -5.835503      8.044061
  H      -0.247199     -3.482039      5.103943
  H       2.216222     -3.226883      5.007176
  H       3.711742     -5.079267      5.805448
  H       0.274012     -7.423153      6.827974
  N      -3.929860     -3.517936      5.028356
  N      -4.090048     -2.608314      5.817804
  H      -4.216601     -2.930082      6.808320
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925244308519
  N      -3.089181     -3.738378      2.207828
  C      -2.895149     -4.440660      0.939281
  C      -2.412400     -5.857041      1.202191
  N      -3.248065     -6.488176      2.260333
  C      -4.554112     -6.977975      1.743174
  C      -5.587134     -6.878264      2.855458
  N      -5.428518     -5.574878      3.497651
  Mo     -3.632019     -4.825766      3.756231
  N      -2.248336     -5.898939      4.658816
  C      -1.571270     -6.998202      3.968151
  C      -2.530863     -7.587639      2.961011
  H      -1.276257     -7.784079      4.681273
  H      -0.639665     -6.636082      3.499616
  H      -3.285811     -8.180619      3.494916
  H      -2.024348     -8.240742      2.231925
  H      -6.587726     -6.991103      2.414194
  H      -5.464433     -7.688599      3.597028
  H      -4.869685     -6.330577      0.915183
  H      -4.451281     -8.006089      1.360551
  H      -2.153094     -3.938199      0.302347
  H      -3.846037     -4.448213      0.364390
  H      -1.380856     -5.818780      1.579366
  H      -2.426521     -6.467349      0.284393
  C      -2.917450     -2.265791      2.247361
  C      -3.128181     -1.597471      0.851684
  C      -3.243398     -0.109866      0.976098
  S      -2.007404      0.926178      1.238897
  C      -4.587311      0.520036      0.746794
  O      -5.468702     -0.022743      0.101699
  C      -1.578959     -1.873778      2.847964
  C      -0.368327     -2.280446      2.269619
  C       0.845523     -1.835029      2.788362
  C       0.880122     -0.988839      3.900827
  C      -0.328294     -0.621757      4.478140
  F      -0.320103      0.183471      5.567840
  C      -1.555603     -1.043494      3.973428
  C      -6.609258     -4.786732      3.864494
  C      -7.619835     -4.558755      2.691387
  C      -7.037198     -3.781866      1.563940
  S      -6.527691     -4.400571      0.133160
  C      -6.785549     -2.315895      1.766945
  O      -6.630242     -1.821169      2.873502
  C      -7.323080     -5.326345      5.093111
  C      -7.421268     -4.501748      6.222127
  C      -8.071453     -4.948753      7.374494
  C      -8.624597     -6.228887      7.424681
  C      -8.519791     -7.029099      6.291787
  F      -9.052446     -8.274718      6.318433
  C      -7.890158     -6.606280      5.127477
  C      -1.695303     -5.571941      5.984283
  C      -2.203310     -6.586113      7.063592
  C      -3.685035     -6.692325      7.136403
  S      -4.574124     -7.859915      6.407747
  C      -4.453178     -5.601570      7.811046
  O      -3.971281     -4.495513      8.026763
  C      -0.176200     -5.468155      5.969073
  C       0.397204     -4.307296      5.432702
  C       1.783467     -4.166345      5.372671
  C       2.625637     -5.177208      5.840385
  C       2.037488     -6.320682      6.365213
  F       2.831847     -7.317957      6.827002
  C       0.658583     -6.487085      6.441341
  H      -3.706110     -1.876826      2.907584
  H      -4.051571     -1.986952      0.397026
  H      -2.276730     -1.834642      0.200096
  H      -4.678089      1.559964      1.132824
  H      -0.365168     -2.926985      1.391063
  H       1.781806     -2.141750      2.320051
  H       1.817579     -0.620710      4.317804
  H      -2.478577     -0.711625      4.451204
  H      -6.249066     -3.784665      4.126841
  H      -8.029243     -5.511536      2.333488
  H      -8.439673     -3.974241      3.138644
  H      -6.673170     -1.726778      0.831776
  H      -6.996878     -3.496504      6.191536
  H      -8.148373     -4.294363      8.243967
  H      -9.133593     -6.604422      8.312225
  H      -7.863905     -7.284421      4.275305
  H      -2.086731     -4.589723      6.270350
  H      -1.796396     -7.583350      6.857605
  H      -1.808069     -6.223020      8.025778
  H      -5.513575     -5.844396      8.036603
  H      -0.246758     -3.507726      5.061363
  H       2.217209     -3.253687      4.964727
  H       3.711263     -5.085354      5.809619
  H       0.272365     -7.407230      6.878519
  N      -3.925261     -3.517651      5.030215
  N      -4.087580     -2.612602      5.824365
  H      -4.213907     -2.940040      6.813116
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925249612952
  N      -3.091486     -3.733877      2.204084
  C      -2.901029     -4.436580      0.935297
  C      -2.415529     -5.852233      1.196874
  N      -3.246431     -6.484690      2.257998
  C      -4.553440     -6.976614      1.745380
  C      -5.582999     -6.877174      2.860824
  N      -5.424128     -5.572934      3.501175
  Mo     -3.627819     -4.822042      3.754827
  N      -2.244591     -5.896033      4.655793
  C      -1.564276     -6.991207      3.961319
  C      -2.524796     -7.582945      2.956246
  H      -1.262946     -7.776758      4.672147
  H      -0.636149     -6.623900      3.490021
  H      -3.276882     -8.177796      3.492110
  H      -2.018791     -8.234395      2.225355
  H      -6.584982     -6.991948      2.423404
  H      -5.455930     -7.686380      3.603004
  H      -4.872295     -6.330327      0.917746
  H      -4.450474     -8.004926      1.363354
  H      -2.161980     -3.933396      0.295475
  H      -3.854232     -4.445756      0.364014
  H      -1.382608     -5.812801      1.570139
  H      -2.432568     -6.462394      0.279012
  C      -2.921819     -2.260864      2.242386
  C      -3.128623     -1.593144      0.845985
  C      -3.244952     -0.105389      0.970035
  S      -2.009727      0.930603      1.236388
  C      -4.588932      0.523301      0.738245
  O      -5.471000     -0.021971      0.096242
  C      -1.584930     -1.868601      2.846511
  C      -0.373176     -2.273019      2.268902
  C       0.839690     -1.830734      2.792810
  C       0.871843     -0.990577      3.909893
  C      -0.337889     -0.624915      4.485542
  F      -0.331646      0.175674      5.578595
  C      -1.564057     -1.043133      3.975408
  C      -6.604957     -4.784562      3.867907
  C      -7.615818     -4.558247      2.694801
  C      -7.034374     -3.782490      1.565864
  S      -6.528454     -4.401928      0.133866
  C      -6.782016     -2.316814      1.767910
  O      -6.629141     -1.820558      2.874238
  C      -7.318705     -5.322784      5.097109
  C      -7.419170     -4.496291      6.224550
  C      -8.070201     -4.941896      7.376971
  C      -8.621861     -6.222638      7.428909
  C      -8.514845     -7.024748      6.297610
  F      -9.045880     -8.271011      6.325913
  C      -7.884450     -6.603267      5.133217
  C      -1.694721     -5.576845      5.984918
  C      -2.206339     -6.598438      7.054181
  C      -3.688551     -6.703279      7.126140
  S      -4.578853     -7.871997      6.401036
  C      -4.455309     -5.612559      7.802647
  O      -3.971362     -4.508364      8.023432
  C      -0.175300     -5.474413      5.972082
  C       0.399676     -4.328967      5.404532
  C       1.785967     -4.189649      5.344920
  C       2.626752     -5.186252      5.844900
  C       2.037130     -6.313660      6.401337
  F       2.830092     -7.296020      6.896182
  C       0.657766     -6.478832      6.476729
  H      -3.712439     -1.872082      2.900474
  H      -4.050469     -1.982881      0.388473
  H      -2.274716     -1.829794      0.197451
  H      -4.679411      1.564698      1.120456
  H      -0.368269     -2.915389      1.387265
  H       1.776900     -2.135144      2.324825
  H       1.808564     -0.625924      4.331539
  H      -2.488054     -0.712256      4.451895
  H      -6.244910     -3.782049      4.128680
  H      -8.024703     -5.511827      2.338375
  H      -8.436124     -3.973534      3.140888
  H      -6.667363     -1.728699      0.832371
  H      -6.996177     -3.490496      6.192661
  H      -8.148865     -4.286004      8.245147
  H      -9.131313     -6.597203      8.316602
  H      -7.856737     -7.282746      4.282207
  H      -2.086386     -4.596132      6.276088
  H      -1.800809     -7.594593      6.839982
  H      -1.812156     -6.245134      8.020604
  H      -5.516640     -5.853401      8.025805
  H      -0.243056     -3.540552      5.008108
  H       2.221123     -3.289434      4.911661
  H       3.712430     -5.094791      5.814865
  H       0.270407     -7.385729      6.939770
  N      -3.921186     -3.516683      5.032253
  N      -4.087339     -2.616335      5.830856
  H      -4.213621     -2.949535      6.817730
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925254729948
  N      -3.092615     -3.732020      2.203780
  C      -2.901559     -4.435793      0.935369
  C      -2.415980     -5.851117      1.198315
  N      -3.247493     -6.483278      2.259274
  C      -4.554393     -6.975213      1.746181
  C      -5.583843     -6.876604      2.861782
  N      -5.425150     -5.572226      3.502601
  Mo     -3.629654     -4.820031      3.754948
  N      -2.245236     -5.893165      4.656432
  C      -1.565787     -6.989645      3.962925
  C      -2.526294     -7.581581      2.958044
  H      -1.265095     -7.774509      4.674756
  H      -0.637636     -6.623415      3.490905
  H      -3.278685     -8.175991      3.493937
  H      -2.020448     -8.233250      2.227281
  H      -6.586050     -6.991372      2.425090
  H      -5.455684     -7.685644      3.603888
  H      -4.872970     -6.328634      0.918680
  H      -4.451286     -8.003402      1.363840
  H      -2.162257     -3.932701      0.295876
  H      -3.854610     -4.445593      0.363869
  H      -1.383415     -5.811386      1.572457
  H      -2.432678     -6.461739      0.280744
  C      -2.922157     -2.259171      2.241192
  C      -3.128825     -1.591803      0.844455
  C      -3.243954     -0.103872      0.968380
  S      -2.007507      0.931078      1.232589
  C      -4.587666      0.525860      0.738536
  O      -5.470937     -0.018352      0.097221
  C      -1.584740     -1.867143      2.844633
  C      -0.373508     -2.272696      2.266654
  C       0.840036     -1.831933      2.790413
  C       0.873058     -0.991706      3.907434
  C      -0.336154     -0.624303      4.482990
  F      -0.328757      0.177435      5.575312
  C      -1.562778     -1.041900      3.973678
  C      -6.607034     -4.785195      3.870516
  C      -7.616395     -4.557297      2.696487
  C      -7.033208     -3.781566      1.568299
  S      -6.530952     -4.399962      0.134626
  C      -6.775958     -2.317250      1.772068
  O      -6.618566     -1.822199      2.878416
  C      -7.321786     -5.326819      5.097520
  C      -7.421816     -4.504595      6.228010
  C      -8.074219     -4.953602      7.378344
  C      -8.627614     -6.233759      7.425257
  C      -8.521016     -7.031777      6.291003
  F      -9.053899     -8.277365      6.314049
  C      -7.889484     -6.606684      5.128576
  C      -1.692750     -5.572826      5.983997
  C      -2.204430     -6.591880      7.055957
  C      -3.686160     -6.697681      7.128445
  S      -4.576546     -7.866720      6.404172
  C      -4.453571     -5.607217      7.804553
  O      -3.970640     -4.502136      8.023688
  C      -0.172995     -5.473929      5.970334
  C       0.404927     -4.333188      5.395740
  C       1.791552     -4.196674      5.336844
  C       2.629993     -5.191256      5.844592
  C       2.037697     -6.313531      6.408115
  F       2.828304     -7.293631      6.911149
  C       0.657903     -6.476238      6.482605
  H      -3.712166     -1.869503      2.899459
  H      -4.051015     -1.981010      0.387260
  H      -2.275012     -1.829371      0.196163
  H      -4.676807      1.567092      1.121515
  H      -0.369584     -2.914651      1.384716
  H       1.776868     -2.137177      2.322234
  H       1.810335     -0.628335      4.328958
  H      -2.486340     -0.709631      4.450033
  H      -6.247493     -3.783256      4.133810
  H      -8.025331     -5.510574      2.339296
  H      -8.437151     -3.972332      3.141432
  H      -6.661930     -1.728454      0.836796
  H      -6.997269     -3.499325      6.200252
  H      -8.152791     -4.300675      8.248767
  H      -9.138202     -6.610894      8.311206
  H      -7.862758     -7.282683      4.274794
  H      -2.082348     -4.590986      6.274445
  H      -1.797549     -7.588070      6.844286
  H      -1.810626     -6.236335      8.021717
  H      -5.514480     -5.848624      8.028809
  H      -0.235904     -3.545895      4.994093
  H       2.227977     -3.300053      4.897512
  H       3.715861     -5.101909      5.815019
  H       0.269025     -7.379837      6.950868
  N      -3.923044     -3.513843      5.031877
  N      -4.090842     -2.614148      5.830734
  H      -4.215876     -2.947756      6.817594
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925262906501
  N      -3.093294     -3.730865      2.204114
  C      -2.904007     -4.434785      0.935264
  C      -2.416752     -5.849845      1.197610
  N      -3.246663     -6.483256      2.259300
  C      -4.553657     -6.976470      1.747288
  C      -5.582059     -6.878007      2.863883
  N      -5.423876     -5.572451      3.502707
  Mo     -3.629027     -4.819947      3.755208
  N      -2.243994     -5.893299      4.655961
  C      -1.562984     -6.988115      3.960981
  C      -2.523667     -7.581194      2.956904
  H      -1.259534     -7.772129      4.672554
  H      -0.636351     -6.619774      3.487659
  H      -3.275107     -8.176400      3.493227
  H      -2.017853     -8.231995      2.225393
  H      -6.584836     -6.994812      2.429168
  H      -5.451302     -7.685627      3.607060
  H      -4.873342     -6.330905      0.919463
  H      -4.450207     -8.004930      1.365758
  H      -2.166300     -3.930841      0.294620
  H      -3.858178     -4.445594      0.365625
  H      -1.383967     -5.809117      1.571034
  H      -2.433793     -6.460226      0.279890
  C      -2.924133     -2.257874      2.242706
  C      -3.131546     -1.589171      0.846795
  C      -3.248253     -0.101513      0.973207
  S      -2.013219      0.934483      1.239020
  C      -4.592413      0.527316      0.743514
  O      -5.473440     -0.015739      0.098063
  C      -1.586929     -1.865428      2.846707
  C      -0.375523     -2.267883      2.266757
  C       0.837889     -1.827769      2.791225
  C       0.870555     -0.991183      3.911063
  C      -0.338578     -0.626413      4.488146
  F      -0.331180      0.172652      5.582400
  C      -1.565243     -1.044016      3.978717
  C      -6.606027     -4.784538      3.868861
  C      -7.614517     -4.558954      2.693693
  C      -7.030158     -3.784292      1.565133
  S      -6.529741     -4.403731      0.131519
  C      -6.770945     -2.320433      1.769105
  O      -6.617203     -1.824070      2.875397
  C      -7.321464     -5.323614      5.096568
  C      -7.422033     -4.499277      6.225356
  C      -8.075547     -4.945809      7.376082
  C      -8.629271     -6.225667      7.425212
  C      -8.521878     -7.026071      6.292597
  F      -9.054884     -8.271553      6.317656
  C      -7.889517     -6.603369      5.129823
  C      -1.691412     -5.574258      5.983426
  C      -2.204425     -6.593642      7.054446
  C      -3.685876     -6.701141      7.125064
  S      -4.574794     -7.872476      6.402298
  C      -4.455096     -5.610889      7.799387
  O      -3.971438     -4.506908      8.023252
  C      -0.171526     -5.476777      5.969763
  C       0.407388     -4.345576      5.377069
  C       1.793817     -4.209850      5.316765
  C       2.632052     -5.195788      5.841589
  C       2.039132     -6.308499      6.422924
  F       2.829293     -7.280214      6.942692
  C       0.659168     -6.470526      6.498530
  H      -3.714169     -1.869360      2.901625
  H      -4.053280     -1.978776      0.389103
  H      -2.277504     -1.824970      0.198169
  H      -4.683740      1.566994      1.130121
  H      -0.371567     -2.906275      1.382223
  H       1.774798     -2.130536      2.321608
  H       1.807742     -0.628433      4.333335
  H      -2.488986     -0.713269      4.455927
  H      -6.246175     -3.782321      4.130535
  H      -8.023092     -5.512861      2.337879
  H      -8.435708     -3.973524      3.137284
  H      -6.652787     -1.733108      0.833309
  H      -6.997029     -3.494240      6.195971
  H      -8.154718     -4.290984      8.245021
  H      -9.140744     -6.600860      8.311474
  H      -7.862385     -7.281019      4.277333
  H      -2.079779     -4.592049      6.274821
  H      -1.796066     -7.589287      6.842830
  H      -1.812635     -6.238782      8.021287
  H      -5.517225     -5.851306      8.018496
  H      -0.233022     -3.564774      4.962246
  H       2.229152     -3.320197      4.862340
  H       3.717951     -5.107118      5.811227
  H       0.270903     -7.367344      6.980108
  N      -3.922284     -3.516002      5.033970
  N      -4.090353     -2.620569      5.837031
  H      -4.213454     -2.958020      6.822994
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925266869629
  N      -3.094107     -3.729911      2.206175
  C      -2.905016     -4.433257      0.937095
  C      -2.416603     -5.847895      1.199033
  N      -3.246479     -6.482269      2.260070
  C      -4.552836     -6.976391      1.747142
  C      -5.581736     -6.879137      2.863698
  N      -5.424964     -5.573272      3.502383
  Mo     -3.631035     -4.819969      3.756567
  N      -2.244563     -5.892406      4.657177
  C      -1.563283     -6.987144      3.962120
  C      -2.523209     -7.580207      2.957563
  H      -1.259796     -7.770642      4.674241
  H      -0.636584     -6.618661      3.489024
  H      -3.274759     -8.175861      3.493221
  H      -2.016800     -8.230507      2.226026
  H      -6.584285     -6.997269      2.428799
  H      -5.450362     -7.686474      3.607035
  H      -4.872799     -6.331131      0.919220
  H      -4.448414     -8.004746      1.365574
  H      -2.167945     -3.928489      0.296312
  H      -3.859350     -4.444577      0.367848
  H      -1.384103     -5.806280      1.573146
  H      -2.432496     -6.458035      0.281156
  C      -2.923510     -2.257458      2.245039
  C      -3.132467     -1.588624      0.849516
  C      -3.248335     -0.100994      0.976564
  S      -2.012748      0.934922      1.239712
  C      -4.592726      0.528659      0.749785
  O      -5.473867     -0.012658      0.103012
  C      -1.585093     -1.866128      2.847144
  C      -0.374545     -2.267099      2.264316
  C       0.839619     -1.826741      2.786687
  C       0.874041     -0.991298      3.907414
  C      -0.334133     -0.628370      4.487340
  F      -0.325633      0.169288      5.582661
  C      -1.561553     -1.046761      3.980250
  C      -6.608011     -4.785962      3.867373
  C      -7.615411     -4.561492      2.691233
  C      -7.029679     -3.786060      1.563787
  S      -6.529552     -4.405304      0.130291
  C      -6.769639     -2.322338      1.769676
  O      -6.623788     -1.825364      2.876615
  C      -7.323678     -5.324872      5.095048
  C      -7.425473     -4.499623      6.223028
  C      -8.078834     -4.945818      7.374010
  C      -8.631231     -6.226139      7.424161
  C      -8.522636     -7.027533      6.292255
  F      -9.054326     -8.273546      6.318331
  C      -7.890358     -6.605261      5.129332
  C      -1.691436     -5.572177      5.983582
  C      -2.204184     -6.589552      7.057208
  C      -3.685257     -6.699121      7.126349
  S      -4.571505     -7.871705      6.401712
  C      -4.457203     -5.609892      7.798886
  O      -3.974522     -4.505744      8.024560
  C      -0.171432     -5.475674      5.969210
  C       0.409145     -4.347908      5.371580
  C       1.795698     -4.214168      5.310115
  C       2.633068     -5.198772      5.838900
  C       2.038683     -6.308218      6.424900
  F       2.827548     -7.279188      6.948126
  C       0.658592     -6.468054      6.501659
  H      -3.712203     -1.868357      2.905199
  H      -4.054927     -1.977985      0.393111
  H      -2.279682     -1.824763      0.199366
  H      -4.683876      1.567334      1.139035
  H      -0.371952     -2.903908      1.378620
  H       1.775796     -2.128471      2.314953
  H       1.811779     -0.628064      4.328047
  H      -2.484428     -0.716985      4.459468
  H      -6.248699     -3.783631      4.129391
  H      -8.023407     -5.515441      2.335028
  H      -8.437221     -3.976439      3.134299
  H      -6.644302     -1.736157      0.834046
  H      -7.001390     -3.494224      6.192801
  H      -8.158932     -4.290251      8.242304
  H      -9.142694     -6.601005      8.310566
  H      -7.861820     -7.283924      4.277663
  H      -2.078951     -4.589270      6.274129
  H      -1.794349     -7.585114      6.848100
  H      -1.813462     -6.231806      8.023352
  H      -5.519650     -5.851403      8.015078
  H      -0.230179     -3.567988      4.953359
  H       2.231298     -3.326674      4.851746
  H       3.719082     -5.111834      5.807910
  H       0.270197     -7.363196      6.986230
  N      -3.924550     -3.515819      5.034883
  N      -4.093879     -2.619648      5.837304
  H      -4.215527     -2.957730      6.823493
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925270882180
  N      -3.094222     -3.728931      2.205381
  C      -2.904768     -4.432999      0.936729
  C      -2.416049     -5.847624      1.199563
  N      -3.246462     -6.481778      2.260531
  C      -4.552596     -6.975944      1.747036
  C      -5.581737     -6.878224      2.863205
  N      -5.425499     -5.571881      3.500948
  Mo     -3.631827     -4.818273      3.755621
  N      -2.245383     -5.890728      4.657091
  C      -1.563850     -6.985720      3.962651
  C      -2.523514     -7.579492      2.958526
  H      -1.259796     -7.768288      4.675590
  H      -0.637268     -6.617189      3.489351
  H      -3.275295     -8.175018      3.493996
  H      -2.016743     -8.230055      2.227459
  H      -6.584133     -6.997355      2.428129
  H      -5.450481     -7.685002      3.607174
  H      -4.872328     -6.330983      0.918823
  H      -4.448089     -8.004434      1.365843
  H      -2.167752     -3.928474      0.295648
  H      -3.858871     -4.444843      0.367187
  H      -1.383816     -5.805259      1.574358
  H      -2.430831     -6.458314      0.282045
  C      -2.922460     -2.256566      2.245406
  C      -3.133146     -1.586656      0.850757
  C      -3.250250     -0.099425      0.979867
  S      -2.015760      0.937881      1.242888
  C      -4.595485      0.529489      0.755079
  O      -5.475167     -0.010581      0.105284
  C      -1.583362     -1.866206      2.846450
  C      -0.373365     -2.264745      2.260825
  C       0.841224     -1.825398      2.782884
  C       0.876939     -0.993672      3.906366
  C      -0.330581     -0.633261      4.489062
  F      -0.321207      0.160356      5.587291
  C      -1.558667     -1.050308      3.982315
  C      -6.608881     -4.785423      3.866254
  C      -7.616303     -4.560980      2.690125
  C      -7.030714     -3.785545      1.562708
  S      -6.531237     -4.405595      0.129511
  C      -6.770281     -2.321448      1.767460
  O      -6.622182     -1.823781      2.873665
  C      -7.323950     -5.325577      5.093781
  C      -7.424843     -4.501205      6.222522
  C      -8.077054     -4.948424      7.373778
  C      -8.629357     -6.228766      7.423382
  C      -8.521812     -7.029217      6.290669
  F      -9.053508     -8.275224      6.316247
  C      -7.890523     -6.606023      5.127565
  C      -1.692545     -5.570474      5.983232
  C      -2.205201     -6.587778      7.056989
  C      -3.686143     -6.697563      7.126058
  S      -4.572078     -7.870311      6.400978
  C      -4.458276     -5.609155      7.799478
  O      -3.975884     -4.504900      8.025451
  C      -0.172361     -5.474442      5.968610
  C       0.409789     -4.354436      5.358162
  C       1.796460     -4.222298      5.296486
  C       2.632888     -5.200722      5.838210
  C       2.037011     -6.302518      6.436976
  F       2.824532     -7.267565      6.973109
  C       0.656755     -6.460466      6.514116
  H      -3.710102     -1.867745      2.906985
  H      -4.055616     -1.976444      0.394729
  H      -2.281077     -1.821384      0.199144
  H      -4.688463      1.566510      1.148195
  H      -0.371575     -2.898800      1.373134
  H       1.776929     -2.125254      2.308998
  H       1.815015     -0.631260      4.326928
  H      -2.481105     -0.722033      4.463543
  H      -6.250006     -3.783130      4.129189
  H      -8.024504     -5.514763      2.333795
  H      -8.437890     -3.975988      3.133806
  H      -6.646773     -1.735914      0.831188
  H      -7.000659     -3.495841      6.192772
  H      -8.156243     -4.293573      8.242697
  H      -9.140031     -6.604365      8.309930
  H      -7.862508     -7.284229      4.275520
  H      -2.079861     -4.587564      6.274207
  H      -1.795255     -7.583257      6.847616
  H      -1.814519     -6.229875      8.023089
  H      -5.520283     -5.851655      8.016717
  H      -0.228188     -3.579365      4.928931
  H       2.232645     -3.340361      4.828059
  H       3.718998     -5.114963      5.807625
  H       0.267803     -7.349552      7.009290
  N      -3.924978     -3.515739      5.035098
  N      -4.094791     -2.623086      5.840994
  H      -4.214493     -2.964667      6.826410
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925276675274
  N      -3.093841     -3.728537      2.206159
  C      -2.903107     -4.432524      0.937826
  C      -2.414514     -5.847043      1.201073
  N      -3.245948     -6.481024      2.261235
  C      -4.551581     -6.975046      1.746508
  C      -5.581838     -6.877419      2.861647
  N      -5.426405     -5.571378      3.500089
  Mo     -3.632904     -4.817555      3.756047
  N      -2.246501     -5.889593      4.658390
  C      -1.564890     -6.984974      3.964735
  C      -2.523774     -7.578687      2.960017
  H      -1.261538     -7.767456      4.678109
  H      -0.637784     -6.616713      3.492233
  H      -3.276005     -8.174235      3.494835
  H      -2.016338     -8.229380      2.229499
  H      -6.583679     -6.996504      2.425182
  H      -5.451818     -7.684583      3.605437
  H      -4.870608     -6.329842      0.918221
  H      -4.446723     -8.003403      1.365061
  H      -2.165634     -3.928150      0.297146
  H      -3.856625     -4.444422      0.367329
  H      -1.382600     -5.804478      1.576740
  H      -2.428176     -6.457877      0.283628
  C      -2.920687     -2.256386      2.246021
  C      -3.132892     -1.586110      0.851779
  C      -3.249611     -0.099005      0.981589
  S      -2.014722      0.938267      1.243382
  C      -4.595062      0.530365      0.758707
  O      -5.475289     -0.008915      0.109056
  C      -1.580562     -1.866964      2.845148
  C      -0.371453     -2.263659      2.256471
  C       0.843839     -1.824727      2.777237
  C       0.881359     -0.995425      3.902429
  C      -0.325334     -0.637115      4.488211
  F      -0.314547      0.153600      5.588486
  C      -1.554120     -1.053431      3.982539
  C      -6.610238     -4.785941      3.865743
  C      -7.617793     -4.561066      2.689827
  C      -7.032408     -3.784978      1.562983
  S      -6.531411     -4.404634      0.130042
  C      -6.773316     -2.320526      1.767967
  O      -6.628409     -1.822924      2.874516
  C      -7.324884     -5.327370      5.092981
  C      -7.425969     -4.503570      6.222222
  C      -8.077499     -4.951808      7.373448
  C      -8.629081     -6.232512      7.422465
  C      -8.521551     -7.032190      6.289257
  F      -9.052693     -8.278439      6.314367
  C      -7.890776     -6.608056      5.126186
  C      -1.694080     -5.568989      5.984530
  C      -2.206211     -6.586339      7.058586
  C      -3.687182     -6.696551      7.127482
  S      -4.572167     -7.868563      6.400142
  C      -4.459681     -5.609296      7.802144
  O      -3.978476     -4.504340      8.026986
  C      -0.173732     -5.472683      5.969216
  C       0.408384     -4.355995      5.352947
  C       1.795124     -4.224774      5.289852
  C       2.631595     -5.200711      5.835956
  C       2.035630     -6.299345      6.440538
  F       2.822985     -7.262220      6.980811
  C       0.655374     -6.456226      6.519266
  H      -3.707238     -1.867115      2.908632
  H      -4.055919     -1.975662      0.396619
  H      -2.281815     -1.820771      0.198853
  H      -4.687719      1.566937      1.153071
  H      -0.370851     -2.896066      1.367619
  H       1.778814     -2.123006      2.300898
  H       1.819957     -0.633236      4.321983
  H      -2.475829     -0.726764      4.466188
  H      -6.252065     -3.783568      4.129492
  H      -8.025695     -5.514711      2.332782
  H      -8.439436     -3.976536      3.134011
  H      -6.648007     -1.734883      0.832049
  H      -7.002563     -3.497870      6.192869
  H      -8.156629     -4.297538      8.242811
  H      -9.139194     -6.608946      8.308985
  H      -7.862668     -7.285902      4.273883
  H      -2.081790     -4.586277      6.275548
  H      -1.796018     -7.581714      6.849360
  H      -1.815558     -6.227499      8.024335
  H      -5.521070     -5.853194      8.021001
  H      -0.229258     -3.582969      4.919564
  H       2.231620     -3.345436      4.816831
  H       3.717723     -5.115595      5.804328
  H       0.266431     -7.342630      7.019210
  N      -3.926260     -3.515059      5.035470
  N      -4.097257     -2.621407      5.840379
  H      -4.217152     -2.962240      6.826038
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925279723413
  N      -3.092843     -3.727728      2.207504
  C      -2.899576     -4.431779      0.939668
  C      -2.411528     -5.846297      1.203898
  N      -3.244900     -6.480029      2.262698
  C      -4.549806     -6.973663      1.745898
  C      -5.582081     -6.875936      2.859060
  N      -5.427638     -5.570472      3.498784
  Mo     -3.634247     -4.816275      3.756522
  N      -2.247661     -5.887602      4.660223
  C      -1.566148     -6.983931      3.968125
  C      -2.524127     -7.577668      2.962750
  H      -1.264025     -7.766215      4.682265
  H      -0.638269     -6.616414      3.496556
  H      -3.277061     -8.172932      3.496899
  H      -2.015998     -8.228778      2.233051
  H      -6.583020     -6.994457      2.420276
  H      -5.454225     -7.683794      3.602522
  H      -4.867325     -6.328011      0.917366
  H      -4.444519     -8.001853      1.364149
  H      -2.161029     -3.927706      0.299996
  H      -3.852003     -4.443664      0.367392
  H      -1.380236     -5.803595      1.581258
  H      -2.423360     -6.457398      0.286588
  C      -2.918420     -2.255655      2.247166
  C      -3.134300     -1.584723      0.853775
  C      -3.251596     -0.097887      0.985095
  S      -2.017031      0.940185      1.245891
  C      -4.597542      0.531312      0.764223
  O      -5.477344     -0.006786      0.113067
  C      -1.576562     -1.867087      2.842958
  C      -0.368920     -2.258982      2.248069
  C       0.847568     -1.821829      2.767673
  C       0.888025     -0.999131      3.897549
  C      -0.317247     -0.645416      4.489207
  F      -0.303864      0.138732      5.594129
  C      -1.547138     -1.059788      3.984765
  C      -6.611904     -4.786160      3.864953
  C      -7.619773     -4.560955      2.689360
  C      -7.034822     -3.784325      1.562942
  S      -6.530962     -4.403588      0.130605
  C      -6.778019     -2.319397      1.767854
  O      -6.635184     -1.821980      2.874682
  C      -7.326164     -5.328913      5.091839
  C      -7.428294     -4.505540      6.221425
  C      -8.079518     -4.954875      7.372342
  C      -8.629758     -6.236259      7.420705
  C      -8.521226     -7.035323      6.287263
  F      -9.051146     -8.282101      6.311890
  C      -7.890680     -6.610099      5.124397
  C      -1.695390     -5.566598      5.986314
  C      -2.207056     -6.584182      7.060541
  C      -3.688100     -6.695722      7.128422
  S      -4.570647     -7.867299      6.397711
  C      -4.461975     -5.610364      7.804323
  O      -3.982837     -4.504533      8.028880
  C      -0.174716     -5.470682      5.969920
  C       0.407674     -4.361405      5.340803
  C       1.794567     -4.232095      5.275552
  C       2.630696     -5.202241      5.832266
  C       2.034308     -6.293419      6.449871
  F       2.821137     -7.250751      7.000573
  C       0.653958     -6.448408      6.530931
  H      -3.703126     -1.866441      2.911960
  H      -4.058055     -1.974448      0.400177
  H      -2.284815     -1.818589      0.198499
  H      -4.690951      1.566722      1.161440
  H      -0.370257     -2.886345      1.355695
  H       1.781305     -2.115993      2.286330
  H       1.827556     -0.638418      4.316240
  H      -2.467599     -0.737162      4.473550
  H      -6.254620     -3.783587      4.129320
  H      -8.026817     -5.514745      2.331638
  H      -8.441721     -3.977166      3.133863
  H      -6.652279     -1.733344      0.832286
  H      -7.006230     -3.499266      6.192450
  H      -8.159403     -4.301072      8.241986
  H      -9.139509     -6.613667      8.307022
  H      -7.861893     -7.287614      4.271869
  H      -2.083389     -4.584074      6.277496
  H      -1.795787     -7.579164      6.851790
  H      -1.817293     -6.223823      8.026086
  H      -5.522888     -5.856114      8.023633
  H      -0.229157     -3.592752      4.898563
  H       2.231944     -3.358914      4.792074
  H       3.716873     -5.118458      5.798865
  H       0.264617     -7.328715      7.041187
  N      -3.927878     -3.514426      5.036466
  N      -4.100914     -2.620748      5.841054
  H      -4.221705     -2.961242      6.826554
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925283077411
  N      -3.091040     -3.727481      2.209751
  C      -2.895127     -4.431490      0.942245
  C      -2.408367     -5.846250      1.207372
  N      -3.244028     -6.479772      2.264519
  C      -4.548271     -6.972719      1.745396
  C      -5.582694     -6.874844      2.856492
  N      -5.428796     -5.569970      3.497506
  Mo     -3.635432     -4.815885      3.757428
  N      -2.248724     -5.886627      4.662376
  C      -1.567669     -6.984212      3.971903
  C      -2.525009     -7.577672      2.965787
  H      -1.267212     -7.766404      4.686849
  H      -0.638877     -6.617957      3.501154
  H      -3.278888     -8.172213      3.499417
  H      -2.016597     -8.229439      2.236857
  H      -6.582764     -6.992208      2.415388
  H      -5.457128     -7.683407      3.599594
  H      -4.863984     -6.326558      0.916532
  H      -4.442734     -8.000791      1.363432
  H      -2.154937     -3.927780      0.304204
  H      -3.846290     -4.442814      0.367915
  H      -1.377789     -5.804041      1.586707
  H      -2.418627     -6.457345      0.290029
  C      -2.916691     -2.255325      2.248919
  C      -3.136563     -1.584271      0.856259
  C      -3.254611     -0.097565      0.988593
  S      -2.020662      0.941328      1.249145
  C      -4.600727      0.531311      0.767988
  O      -5.479289     -0.005790      0.114325
  C      -1.573505     -1.866576      2.841759
  C      -0.366934     -2.252938      2.241024
  C       0.850411     -1.817291      2.760053
  C       0.892915     -1.001415      3.894737
  C      -0.311265     -0.652710      4.491674
  F      -0.295883      0.125192      5.600977
  C      -1.541860     -1.065891      3.988162
  C      -6.613195     -4.786108      3.863880
  C      -7.621181     -4.560479      2.688412
  C      -7.036233     -3.783233      1.562480
  S      -6.528747     -4.401682      0.130936
  C      -6.782006     -2.318018      1.767826
  O      -6.640046     -1.821176      2.875052
  C      -7.327537     -5.329805      5.090294
  C      -7.430414     -4.507227      6.220420
  C      -8.081860     -4.957640      7.370746
  C      -8.631510     -6.239381      7.417980
  C      -8.522166     -7.037594      6.284080
  F      -9.051510     -8.284647      6.307640
  C      -7.891410     -6.611243      5.121689
  C      -1.695590     -5.564394      5.987875
  C      -2.206924     -6.580901      7.063448
  C      -3.687916     -6.693602      7.130562
  S      -4.568671     -7.864811      6.397393
  C      -4.462994     -5.609312      7.806603
  O      -3.985159     -4.502929      8.031079
  C      -0.174705     -5.469601      5.969871
  C       0.407712     -4.367186      5.328715
  C       1.794663     -4.239836      5.260569
  C       2.630631     -5.204771      5.826436
  C       2.034148     -6.288846      6.456321
  F       2.820764     -7.240981      7.016145
  C       0.653716     -6.442057      6.540269
  H      -3.699925     -1.866667      2.915712
  H      -4.061042     -1.974415      0.404501
  H      -2.288583     -1.817472      0.198806
  H      -4.695284      1.565698      1.167579
  H      -0.369611     -2.874491      1.344634
  H       1.783180     -2.106951      2.274105
  H       1.833124     -0.642115      4.313105
  H      -2.461277     -0.747818      4.481954
  H      -6.256324     -3.783476      4.128644
  H      -8.027392     -5.514414      2.330048
  H      -8.443511     -3.977364      3.132956
  H      -6.656957     -1.731192      0.832656
  H      -7.008939     -3.500684      6.192238
  H      -8.162474     -4.304489      8.240810
  H      -9.141395     -6.617677      8.303842
  H      -7.862185     -7.288035      4.268591
  H      -2.083121     -4.581448      6.278322
  H      -1.794682     -7.575752      6.856098
  H      -1.817942     -6.218540      8.028549
  H      -5.523764     -5.855981      8.025625
  H      -0.228722     -3.602299      4.879457
  H       2.232640     -3.372539      4.767129
  H       3.716837     -5.122351      5.790615
  H       0.264102     -7.316877      7.059617
  N      -3.929540     -3.514393      5.037624
  N      -4.104141     -2.620578      5.841738
  H      -4.225104     -2.960431      6.827322
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925287549539
  N      -3.087956     -3.727374      2.213274
  C      -2.888275     -4.431143      0.946009
  C      -2.403794     -5.846507      1.212131
  N      -3.242808     -6.479850      2.266819
  C      -4.546168     -6.971617      1.744279
  C      -5.583517     -6.873732      2.852615
  N      -5.429941     -5.569725      3.495485
  Mo     -3.636549     -4.816024      3.758644
  N      -2.249779     -5.886090      4.664945
  C      -1.569613     -6.985592      3.976705
  C      -2.526389     -7.578387      2.969576
  H      -1.271788     -7.767715      4.692826
  H      -0.639452     -6.621496      3.507022
  H      -3.281741     -8.171568      3.502657
  H      -2.017979     -8.231240      2.241618
  H      -6.582430     -6.989031      2.408340
  H      -5.461159     -7.683355      3.595073
  H      -4.859265     -6.324708      0.914958
  H      -4.440390     -7.999547      1.362021
  H      -2.145273     -3.927915      0.310877
  H      -3.837479     -4.441159      0.368548
  H      -1.374242     -5.805483      1.594323
  H      -2.412128     -6.457292      0.294559
  C      -2.914757     -2.254910      2.251830
  C      -3.141117     -1.583800      0.860439
  C      -3.261329     -0.097259      0.994322
  S      -2.029394      0.943552      1.256524
  C      -4.607730      0.530266      0.772135
  O      -5.483178     -0.005941      0.113502
  C      -1.569896     -1.865297      2.840692
  C      -0.364529     -2.241985      2.231336
  C       0.853681     -1.808640      2.750503
  C       0.898325     -1.004237      3.893228
  C      -0.304548     -0.664267      4.497811
  F      -0.286987      0.103231      5.614331
  C      -1.535766     -1.075964      3.994911
  C      -6.614109     -4.785780      3.861984
  C      -7.622453     -4.559983      2.686742
  C      -7.037650     -3.782147      1.561040
  S      -6.525491     -4.399672      0.130736
  C      -6.786967     -2.316550      1.766598
  O      -6.644105     -1.820288      2.874057
  C      -7.328676     -5.329604      5.088208
  C      -7.432971     -4.507157      6.218258
  C      -8.084997     -4.958117      7.368009
  C      -8.633636     -6.240355      7.414742
  C      -8.522718     -7.038477      6.280963
  F      -9.051008     -8.286002      6.304005
  C      -7.891489     -6.611511      5.119020
  C      -1.695039     -5.561844      5.989350
  C      -2.206234     -6.576165      7.067226
  C      -3.687096     -6.691030      7.132721
  S      -4.565167     -7.862539      6.396991
  C      -4.464465     -5.607851      7.807734
  O      -3.988197     -4.500936      8.033012
  C      -0.173958     -5.469022      5.969057
  C       0.408742     -4.376922      5.310354
  C       1.795730     -4.252391      5.238500
  C       2.631281     -5.209437      5.818268
  C       2.034530     -6.282706      6.465971
  F       2.820727     -7.226745      7.039770
  C       0.653947     -6.433372      6.553578
  H      -3.695932     -1.867641      2.921738
  H      -4.066428     -1.975154      0.411508
  H      -2.295277     -1.815341      0.199654
  H      -4.705088      1.563150      1.174899
  H      -0.368514     -2.853305      1.327966
  H       1.785307     -2.090722      2.257936
  H       1.839253     -0.647191      4.311918
  H      -2.453932     -0.766111      4.496300
  H      -6.257258     -3.783081      4.126556
  H      -8.027763     -5.514192      2.328030
  H      -8.445135     -3.977527      3.131324
  H      -6.664718     -1.728644      0.831723
  H      -7.012252     -3.500289      6.190345
  H      -8.167015     -4.305093      8.238036
  H      -9.143946     -6.619078      8.300178
  H      -7.861221     -7.287984      4.265687
  H      -2.081558     -4.577980      6.278274
  H      -1.792176     -7.570834      6.862589
  H      -1.818993     -6.210732      8.031850
  H      -5.525406     -5.855427      8.024854
  H      -0.227211     -3.617831      4.850710
  H       2.234690     -3.393873      4.730795
  H       3.717526     -5.128901      5.779389
  H       0.263665     -7.299968      7.085978
  N      -3.931555     -3.515036      5.039317
  N      -4.108148     -2.621647      5.843330
  H      -4.229925     -2.961197      6.828825
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925293037845
  N      -3.084713     -3.727472      2.216762
  C      -2.881424     -4.430832      0.949575
  C      -2.399597     -5.846937      1.216355
  N      -3.241951     -6.480048      2.268631
  C      -4.544488     -6.970548      1.742819
  C      -5.584324     -6.872907      2.848838
  N      -5.430751     -5.569709      3.493418
  Mo     -3.637354     -4.816584      3.759808
  N      -2.250899     -5.886190      4.667169
  C      -1.571739     -6.987527      3.980875
  C      -2.528110     -7.579406      2.972659
  H      -1.276648     -7.769635      4.698161
  H      -0.640195     -6.625653      3.512262
  H      -3.285023     -8.171142      3.505152
  H      -2.019852     -8.233322      2.245567
  H      -6.582285     -6.986129      2.401902
  H      -5.464687     -7.683499      3.590613
  H      -4.855197     -6.322900      0.913165
  H      -4.438550     -7.998344      1.360228
  H      -2.135202     -3.928054      0.317853
  H      -3.828525     -4.439156      0.368829
  H      -1.371005     -5.807509      1.601217
  H      -2.406492     -6.457160      0.298402
  C      -2.913057     -2.254711      2.255017
  C      -3.145020     -1.583593      0.864878
  C      -3.268269     -0.097211      1.000151
  S      -2.039312      0.946070      1.266045
  C      -4.615038      0.528103      0.774452
  O      -5.486575     -0.008275      0.110711
  C      -1.567126     -1.864349      2.841256
  C      -0.362368     -2.231519      2.224861
  C       0.856150     -1.800503      2.745425
  C       0.901660     -1.007483      3.896053
  C      -0.300496     -0.676216      4.506777
  F      -0.281990      0.080796      5.630463
  C      -1.531837     -1.086477      4.003217
  C      -6.614599     -4.785317      3.859852
  C      -7.623349     -4.559383      2.684813
  C      -7.038475     -3.781411      1.559064
  S      -6.523063     -4.398447      0.129864
  C      -6.789892     -2.315590      1.764546
  O      -6.644184     -1.819849      2.871959
  C      -7.329412     -5.328838      5.086054
  C      -7.435317     -4.506105      6.215648
  C      -8.087737     -4.957328      7.365078
  C      -8.635069     -6.240115      7.411905
  C      -8.522441     -7.038627      6.278537
  F      -9.049326     -8.286755      6.301612
  C      -7.890856     -6.611405      5.116898
  C      -1.694201     -5.559444      5.990090
  C      -2.205223     -6.570765      7.070898
  C      -3.685882     -6.687442      7.135342
  S      -4.562281     -7.859551      6.398523
  C      -4.464969     -5.604790      7.809110
  O      -3.989190     -4.497915      8.035960
  C      -0.173026     -5.468428      5.967066
  C       0.409765     -4.386991      5.290625
  C       1.796700     -4.265369      5.214376
  C       2.632107     -5.214265      5.807788
  C       2.035374     -6.276385      6.473364
  F       2.821403     -7.212173      7.060668
  C       0.654693     -6.424407      6.565184
  H      -3.692655     -1.868934      2.927529
  H      -4.070675     -1.976570      0.418180
  H      -2.300782     -1.812951      0.201277
  H      -4.716090      1.559747      1.179449
  H      -0.366760     -2.832586      1.314633
  H       1.787150     -2.075362      2.247624
  H       1.842870     -0.652686      4.316029
  H      -2.449310     -0.784887      4.510905
  H      -6.257434     -3.782630      4.124062
  H      -8.028530     -5.513694      2.326213
  H      -8.445995     -3.976987      3.129435
  H      -6.671439     -1.726767      0.829748
  H      -7.015476     -3.498873      6.187600
  H      -8.171231     -4.304102      8.234812
  H      -9.145692     -6.618967      8.297105
  H      -7.859135     -7.287973      4.263677
  H      -2.079510     -4.574391      6.276932
  H      -1.789617     -7.565462      6.869353
  H      -1.819405     -6.202278      8.034909
  H      -5.526008     -5.852861      8.025037
  H      -0.226194     -3.634274      4.820596
  H       2.236204     -3.415843      4.692213
  H       3.718362     -5.135619      5.765425
  H       0.263977     -7.282678      7.110536
  N      -3.933917     -3.515557      5.040367
  N      -4.112274     -2.622306      5.843963
  H      -4.235520     -2.961415      6.829471
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925284728408
  N      -3.078121     -3.727443      2.223557
  C      -2.867994     -4.429666      0.956410
  C      -2.391134     -5.847193      1.223878
  N      -3.239957     -6.479916      2.271332
  C      -4.540970     -6.967500      1.739176
  C      -5.585051     -6.870997      2.841327
  N      -5.431248     -5.569646      3.489775
  Mo     -3.637853     -4.817927      3.762320
  N      -2.252433     -5.887223      4.671110
  C      -1.575759     -6.992191      3.988181
  C      -2.531375     -7.581389      2.977434
  H      -1.286457     -7.774544      4.707634
  H      -0.641269     -6.634858      3.522039
  H      -3.291591     -8.170418      3.508252
  H      -2.023413     -8.237153      2.251844
  H      -6.581403     -6.980236      2.389822
  H      -5.470138     -7.683748      3.581325
  H      -4.847347     -6.317953      0.909413
  H      -4.434894     -7.994825      1.355286
  H      -2.115586     -3.927501      0.331504
  H      -3.810947     -4.434697      0.369321
  H      -1.364349     -5.811013      1.613706
  H      -2.395469     -6.456033      0.305008
  C      -2.910878     -2.253957      2.260896
  C      -3.153530     -1.583599      0.872933
  C      -3.283190     -0.097541      1.010170
  S      -2.060585      0.950821      1.284519
  C      -4.630643      0.523019      0.775909
  O      -5.493273     -0.013674      0.100777
  C      -1.563612     -1.860303      2.842120
  C      -0.359605     -2.207177      2.212624
  C       0.858668     -1.777262      2.734887
  C       0.904591     -1.005339      3.899810
  C      -0.296593     -0.693291      4.522211
  F      -0.277597      0.044055      5.658960
  C      -1.527536     -1.103428      4.017794
  C      -6.614526     -4.784847      3.857107
  C      -7.624825     -4.558141      2.683239
  C      -7.040471     -3.779735      1.557250
  S      -6.521345     -4.395741      0.129348
  C      -6.794398     -2.313548      1.762486
  O      -6.641534     -1.818886      2.869514
  C      -7.328670     -5.328568      5.083598
  C      -7.436688     -4.505703      6.212725
  C      -8.088337     -4.958080      7.362182
  C      -8.632769     -6.242027      7.409374
  C      -8.518028     -7.040814      6.276312
  F      -9.041936     -8.290200      6.299652
  C      -7.887153     -6.612563      5.114738
  C      -1.692295     -5.555708      5.991220
  C      -2.205543     -6.558999      7.078262
  C      -3.685946     -6.677610      7.138306
  S      -4.558820     -7.851749      6.400333
  C      -4.468707     -5.592432      7.803471
  O      -3.996049     -4.482140      8.020645
  C      -0.170790     -5.470990      5.964401
  C       0.415343     -4.412089      5.255286
  C       1.802479     -4.299077      5.172754
  C       2.634980     -5.233499      5.793081
  C       2.035187     -6.272268      6.491446
  F       2.818116     -7.193432      7.105339
  C       0.653944     -6.411906      6.589452
  H      -3.687988     -1.871328      2.937916
  H      -4.079519     -1.980384      0.430481
  H      -2.312222     -1.808453      0.204044
  H      -4.738866      1.553093      1.182983
  H      -0.363976     -2.789435      1.290221
  H       1.788834     -2.036573      2.227293
  H       1.845666     -0.652264      4.321540
  H      -2.444359     -0.818935      4.536502
  H      -6.256711     -3.782332      4.121083
  H      -8.030707     -5.512266      2.324954
  H      -8.446744     -3.975615      3.128936
  H      -6.683728     -1.723172      0.827730
  H      -7.018876     -3.497633      6.184330
  H      -8.173670     -4.304831      8.231724
  H      -9.142823     -6.621582      8.294600
  H      -7.853213     -7.289141      4.261604
  H      -2.073752     -4.567462      6.272986
  H      -1.787610     -7.554468      6.884958
  H      -1.823678     -6.183557      8.041109
  H      -5.532186     -5.837790      8.010055
  H      -0.218636     -3.671061      4.764418
  H       2.245147     -3.468010      4.624241
  H       3.721448     -5.160808      5.745807
  H       0.260009     -7.252761      7.159009
  N      -3.937662     -3.516661      5.042490
  N      -4.118996     -2.623067      5.844902
  H      -4.243681     -2.961036      6.830772
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925299336475
  N      -3.079744     -3.727628      2.221813
  C      -2.870837     -4.429908      0.954516
  C      -2.393496     -5.847379      1.221579
  N      -3.241146     -6.480042      2.270017
  C      -4.542572     -6.967924      1.739253
  C      -5.585254     -6.871555      2.842770
  N      -5.430996     -5.569888      3.490569
  Mo     -3.637538     -4.818142      3.761625
  N      -2.252249     -5.887898      4.669568
  C      -1.575522     -6.992231      3.985627
  C      -2.531601     -7.581451      2.975404
  H      -1.285394     -7.774618      4.704722
  H      -0.641507     -6.634289      3.519004
  H      -3.291304     -8.170888      3.506486
  H      -2.023837     -8.236837      2.249345
  H      -6.582232     -6.981445      2.392833
  H      -5.468838     -7.683934      3.582928
  H      -4.850032     -6.318568      0.909770
  H      -4.436718     -7.995283      1.355368
  H      -2.118920     -3.927617      0.329088
  H      -3.814259     -4.435095      0.368193
  H      -1.366292     -5.811117      1.610285
  H      -2.398873     -6.456247      0.302737
  C      -2.911748     -2.254223      2.259436
  C      -3.151249     -1.583738      0.870988
  C      -3.279220     -0.097469      1.007572
  S      -2.055616      0.949222      1.283806
  C      -4.625627      0.524601      0.771038
  O      -5.488678     -0.012036      0.096415
  C      -1.565102     -1.861454      2.842624
  C      -0.360489     -2.211486      2.216099
  C       0.857401     -1.781438      2.739084
  C       0.902295     -1.006602      3.902165
  C      -0.299497     -0.691691      4.521864
  F      -0.281585      0.048388      5.656884
  C      -1.530151     -1.101528      4.016401
  C      -6.614402     -4.784731      3.857259
  C      -7.624180     -4.558489      2.682920
  C      -7.039599     -3.780257      1.556953
  S      -6.522120     -4.396476      0.128649
  C      -6.791874     -2.314238      1.762120
  O      -6.637111     -1.819554      2.868846
  C      -7.329101     -5.327704      5.083752
  C      -7.438114     -4.503769      6.211991
  C      -8.090622     -4.955087      7.361415
  C      -8.634924     -6.239012      7.409502
  C      -8.519264     -7.038893      6.277263
  F      -9.043125     -8.288271      6.301443
  C      -7.887590     -6.611712      5.115771
  C      -1.692467     -5.557470      5.990071
  C      -2.203629     -6.563242      7.075777
  C      -3.683912     -6.681402      7.139859
  S      -4.559903     -7.854414      6.403610
  C      -4.464116     -5.598930      7.812463
  O      -3.988236     -4.492004      8.039708
  C      -0.171176     -5.470254      5.963344
  C       0.413618     -4.406266      5.260834
  C       1.800590     -4.290261      5.179755
  C       2.634413     -5.226946      5.794898
  C       2.035983     -6.270887      6.486688
  F       2.820176     -7.194277      7.095671
  C       0.654965     -6.413315      6.583323
  H      -3.689626     -1.870753      2.935119
  H      -4.077031     -1.979500      0.427176
  H      -2.309128     -1.809580      0.203433
  H      -4.733090      1.555102      1.177245
  H      -0.364223     -2.796601      1.295484
  H       1.788120     -2.043145      2.233747
  H       1.843077     -0.653390      4.324428
  H      -2.447508     -0.814166      4.532314
  H      -6.256495     -3.782218      4.120992
  H      -8.030315     -5.512586      2.324870
  H      -8.446167     -3.975745      3.128315
  H      -6.681503     -1.724176      0.827132
  H      -7.020434     -3.495660      6.182946
  H      -8.176634     -4.300954      8.230230
  H      -9.145591     -6.617739      8.294726
  H      -7.852918     -7.289153      4.263360
  H      -2.075197     -4.570176      6.273498
  H      -1.786519     -7.558406      6.878999
  H      -1.819125     -6.190694      8.038711
  H      -5.525664     -5.846499      8.026119
  H      -0.221647     -3.663614      4.774097
  H       2.241722     -3.454812      4.636698
  H       3.720778     -5.151997      5.748805
  H       0.262326     -7.258003      7.148122
  N      -3.937558     -3.516147      5.041028
  N      -4.118101     -2.622146      5.843089
  H      -4.243223     -2.959976      6.829023
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925289467547
  N      -3.081981     -3.728328      2.219422
  C      -2.875610     -4.430756      0.952067
  C      -2.396584     -5.847851      1.218683
  N      -3.241909     -6.480490      2.268938
  C      -4.544011     -6.969013      1.740562
  C      -5.584854     -6.872183      2.845782
  N      -5.430340     -5.569976      3.492419
  Mo     -3.636725     -4.818363      3.761153
  N      -2.251592     -5.888629      4.668259
  C      -1.574281     -6.991784      3.983021
  C      -2.530638     -7.581447      2.973518
  H      -1.282297     -7.774121      4.701411
  H      -0.641172     -6.632291      3.515741
  H      -3.289320     -8.172026      3.504763
  H      -2.022625     -8.236014      2.246870
  H      -6.582572     -6.983537      2.397848
  H      -5.466612     -7.683902      3.586437
  H      -4.853089     -6.320049      0.911394
  H      -4.438507     -7.996441      1.356782
  H      -2.125708     -3.928303      0.324361
  H      -3.820380     -4.436919      0.367797
  H      -1.368647     -5.810581      1.605396
  H      -2.403076     -6.457180      0.300147
  C      -2.911316     -2.255478      2.258268
  C      -3.148112     -1.583630      0.869781
  C      -3.278143     -0.097803      1.006974
  S      -2.055280      0.951094      1.278571
  C      -4.627324      0.521271      0.777805
  O      -5.496621     -0.021478      0.116285
  C      -1.564478     -1.865787      2.842974
  C      -0.360234     -2.225519      2.221296
  C       0.858511     -1.797634      2.743925
  C       0.904734     -1.015460      3.902031
  C      -0.296855     -0.691521      4.517550
  F      -0.277853      0.054739      5.648473
  C      -1.528474     -1.098617      4.012008
  C      -6.614003     -4.784581      3.858035
  C      -7.621927     -4.557185      2.682441
  C      -7.035905     -3.778730      1.557553
  S      -6.520183     -4.394885      0.128451
  C      -6.785495     -2.313032      1.763487
  O      -6.632787     -1.818643      2.870491
  C      -7.330100     -5.327795      5.083610
  C      -7.438097     -4.504359      6.212436
  C      -8.091499     -4.955361      7.361475
  C      -8.637910     -6.238433      7.408605
  C      -8.523343     -7.037692      6.275854
  F      -9.049309     -8.286188      6.299245
  C      -7.890655     -6.610848      5.114780
  C      -1.693177     -5.558652      5.989271
  C      -2.203615     -6.566121      7.073605
  C      -3.684155     -6.682743      7.138634
  S      -4.561579     -7.855604      6.403863
  C      -4.463059     -5.597266      7.807991
  O      -3.986379     -4.489947      8.031166
  C      -0.172055     -5.467109      5.963408
  C       0.409814     -4.394603      5.271924
  C       1.796481     -4.273218      5.192741
  C       2.633045     -5.213404      5.798571
  C       2.037418     -6.266452      6.479225
  F       2.824251     -7.193675      7.078979
  C       0.656870     -6.413920      6.574141
  H      -3.689500     -1.870885      2.933022
  H      -4.072873     -1.979899      0.424197
  H      -2.304727     -1.808204      0.203388
  H      -4.735849      1.550912      1.185977
  H      -0.365150     -2.818109      1.305494
  H       1.789099     -2.066704      2.242211
  H       1.846182     -0.663455      4.323790
  H      -2.445709     -0.803281      4.523481
  H      -6.256000     -3.782417      4.122905
  H      -8.028437     -5.510706      2.323295
  H      -8.444094     -3.974196      3.127320
  H      -6.671373     -1.723397      0.828612
  H      -7.018937     -3.496840      6.184217
  H      -8.176386     -4.301614      8.230693
  H      -9.149249     -6.616997      8.293511
  H      -7.856921     -7.288050      4.262159
  H      -2.078105     -4.572574      6.273671
  H      -1.787505     -7.561351      6.875296
  H      -1.818007     -6.194727      8.036565
  H      -5.523764     -5.844666      8.026275
  H      -0.227530     -3.649253      4.792087
  H       2.234686     -3.430399      4.658661
  H       3.719199     -5.134591      5.754098
  H       0.267105     -7.265074      7.131189
  N      -3.935763     -3.516192      5.040344
  N      -4.114907     -2.621544      5.842246
  H      -4.239975     -2.959365      6.828071
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925295967859
  N      -3.083913     -3.727406      2.218614
  C      -2.876522     -4.429667      0.951294
  C      -2.397463     -5.846777      1.217995
  N      -3.242892     -6.479721      2.268007
  C      -4.544744     -6.968646      1.739380
  C      -5.585571     -6.872620      2.844692
  N      -5.431587     -5.570450      3.491584
  Mo     -3.638375     -4.817888      3.760217
  N      -2.252809     -5.887449      4.667288
  C      -1.575262     -6.990629      3.982311
  C      -2.531393     -7.580515      2.972694
  H      -1.283371     -7.772794      4.700931
  H      -0.642102     -6.631103      3.515167
  H      -3.290008     -8.171277      3.503824
  H      -2.023136     -8.234952      2.246103
  H      -6.583317     -6.984385      2.396948
  H      -5.466704     -7.684406      3.585159
  H      -4.854072     -6.319595      0.910375
  H      -4.438785     -7.995938      1.355354
  H      -2.126031     -3.927047      0.324418
  H      -3.820781     -4.435750      0.366225
  H      -1.369644     -5.809418      1.605002
  H      -2.403635     -6.456016      0.299398
  C      -2.911509     -2.254677      2.257976
  C      -3.145119     -1.581954      0.869393
  C      -3.270292     -0.095640      1.006693
  S      -2.044629      0.948581      1.283640
  C      -4.616004      0.528728      0.771635
  O      -5.481118     -0.006765      0.098816
  C      -1.564807     -1.867047      2.844472
  C      -0.360322     -2.226376      2.223007
  C       0.858314     -1.800263      2.747335
  C       0.904170     -1.020196      3.906879
  C      -0.297643     -0.696626      4.522113
  F      -0.278961      0.047579      5.654403
  C      -1.529156     -1.102075      4.015003
  C      -6.615585     -4.786271      3.858805
  C      -7.625620     -4.560222      2.684799
  C      -7.042083     -3.781964      1.558502
  S      -6.528614     -4.398468      0.128781
  C      -6.792072     -2.315985      1.762974
  O      -6.636002     -1.820743      2.869147
  C      -7.329131     -5.330109      5.085585
  C      -7.436179     -4.506689      6.214501
  C      -8.087035     -4.958365      7.364726
  C      -8.631815     -6.242082      7.412945
  C      -8.518191     -7.041353      6.280094
  F      -9.042552     -8.290506      6.304546
  C      -7.888010     -6.613877      5.117901
  C      -1.694402     -5.556785      5.988107
  C      -2.204837     -6.563771      7.072853
  C      -3.685332     -6.680958      7.137376
  S      -4.562113     -7.854507      6.402926
  C      -4.464987     -5.595532      7.805970
  O      -3.989073     -4.487678      8.028160
  C      -0.173298     -5.465213      5.962268
  C       0.408639     -4.394086      5.268654
  C       1.795283     -4.272676      5.189555
  C       2.631832     -5.211462      5.797600
  C       2.036170     -6.263143      6.480308
  F       2.822953     -7.189024      7.082197
  C       0.655607     -6.410634      6.575150
  H      -3.689899     -1.869079      2.931898
  H      -4.070545     -1.975260      0.422580
  H      -2.301712     -1.808944      0.203837
  H      -4.720078      1.560643      1.175153
  H      -0.364944     -2.816999      1.305935
  H       1.789096     -2.068921      2.245760
  H       1.845552     -0.669586      4.329948
  H      -2.446608     -0.807166      4.526367
  H      -6.258217     -3.783712      4.122992
  H      -8.032077     -5.514220      2.326861
  H      -8.447486     -3.977630      3.130772
  H      -6.681381     -1.726885      0.827383
  H      -7.018206     -3.498698      6.185480
  H      -8.171213     -4.304617      8.234012
  H      -9.141169     -6.621159      8.298776
  H      -7.854814     -7.291148      4.265309
  H      -2.079418     -4.570589      6.272047
  H      -1.788183     -7.558924      6.875244
  H      -1.819789     -6.191783      8.035813
  H      -5.526138     -5.842739      8.022299
  H      -0.228766     -3.649817      4.787208
  H       2.233405     -3.430880      4.653805
  H       3.717983     -5.132588      5.753186
  H       0.265818     -7.260769      7.133741
  N      -3.938594     -3.515673      5.039110
  N      -4.118253     -2.620950      5.840736
  H      -4.244546     -2.958656      6.826442
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925247238301
  N      -3.074393     -3.726998      2.224743
  C      -2.862670     -4.428976      0.957754
  C      -2.387179     -5.846908      1.225174
  N      -3.238142     -6.478854      2.271294
  C      -4.539301     -6.963987      1.737615
  C      -5.583510     -6.867891      2.839759
  N      -5.428404     -5.567490      3.490033
  Mo     -3.634407     -4.817901      3.763748
  N      -2.251069     -5.889880      4.672095
  C      -1.576384     -6.995985      3.989101
  C      -2.532041     -7.582266      2.977031
  H      -1.289944     -7.779169      4.708870
  H      -0.640416     -6.640511      3.524523
  H      -3.293873     -8.170647      3.506212
  H      -2.024353     -8.238121      2.251336
  H      -6.579980     -6.975644      2.388174
  H      -5.469407     -7.681692      3.578686
  H      -4.844511     -6.312825      0.908728
  H      -4.434315     -7.990871      1.352203
  H      -2.108571     -3.926995      0.334678
  H      -3.804425     -4.433262      0.368917
  H      -1.360772     -5.811984      1.616072
  H      -2.391338     -6.455360      0.306047
  C      -2.913043     -2.252638      2.259307
  C      -3.160943     -1.586001      0.870794
  C      -3.296334     -0.100160      1.005591
  S      -2.078711      0.952977      1.284023
  C      -4.645076      0.515253      0.764348
  O      -5.499985     -0.022493      0.080349
  C      -1.566860     -1.850953      2.837267
  C      -0.362009     -2.185772      2.202950
  C       0.854084     -1.746449      2.722366
  C       0.897147     -0.978093      3.889837
  C      -0.304604     -0.678779      4.517216
  F      -0.288592      0.055030      5.656356
  C      -1.533670     -1.096983      4.014837
  C      -6.611555     -4.782085      3.857121
  C      -7.621084     -4.554169      2.682927
  C      -7.035985     -3.775427      1.557721
  S      -6.517906     -4.390805      0.129350
  C      -6.786703     -2.309575      1.763438
  O      -6.626626     -1.816285      2.869951
  C      -7.326609     -5.325964      5.083001
  C      -7.436505     -4.502455      6.211503
  C      -8.089055     -4.954595      7.360595
  C      -8.632633     -6.238839      7.408046
  C      -8.516199     -7.038220      6.275527
  F      -9.039395     -8.287887      6.299167
  C      -7.884379     -6.610284      5.114411
  C      -1.691198     -5.561345      5.993074
  C      -2.205532     -6.565872      7.078508
  C      -3.685915     -6.681118      7.142310
  S      -4.563776     -7.851474      6.404164
  C      -4.464148     -5.601805      7.822089
  O      -3.987226     -4.496170      8.053438
  C      -0.169350     -5.482078      5.967504
  C       0.423247     -4.428565      5.255870
  C       1.811093     -4.321867      5.176693
  C       2.638157     -5.257401      5.802676
  C       2.032038     -6.290872      6.503283
  F       2.809172     -7.213347      7.122631
  C       0.649999     -6.423880      6.598302
  H      -3.690674     -1.871908      2.936758
  H      -4.085908     -1.987406      0.430334
  H      -2.320221     -1.808145      0.200199
  H      -4.756086      1.547944      1.163932
  H      -0.364450     -2.764991      1.278629
  H       1.784821     -1.995715      2.210791
  H       1.836474     -0.617987      4.309484
  H      -2.451790     -0.820799      4.535635
  H      -6.253202     -3.780024      4.121930
  H      -8.028099     -5.507579      2.324038
  H      -8.442622     -3.971225      3.128964
  H      -6.679956     -1.718663      0.828597
  H      -7.019453     -3.494070      6.182977
  H      -8.175603     -4.300829      8.229635
  H      -9.143290     -6.618202      8.293004
  H      -7.848879     -7.287464      4.261832
  H      -2.070187     -4.572659      6.276842
  H      -1.790400     -7.561834      6.881440
  H      -1.820521     -6.194541      8.041715
  H      -5.526665     -5.848260      8.032143
  H      -0.206560     -3.686989      4.760475
  H       2.258286     -3.494363      4.626675
  H       3.725033     -5.189455      5.757958
  H       0.251141     -7.260939      7.170083
  N      -3.935645     -3.515397      5.042511
  N      -4.116979     -2.620274      5.843274
  H      -4.238316     -2.956595      6.830281
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925299476776
  N      -3.080140     -3.727183      2.221686
  C      -2.869560     -4.429187      0.954575
  C      -2.392620     -5.846839      1.221834
  N      -3.241125     -6.479375      2.269650
  C      -4.542459     -6.966522      1.738212
  C      -5.585050     -6.870884      2.841900
  N      -5.430718     -5.569633      3.490659
  Mo     -3.637296     -4.818107      3.761851
  N      -2.252545     -5.888302      4.669480
  C      -1.576491     -6.993247      3.985879
  C      -2.532377     -7.581451      2.975047
  H      -1.287550     -7.775710      4.705401
  H      -0.641833     -6.636010      3.520012
  H      -3.292658     -8.170947      3.505203
  H      -2.024375     -8.236669      2.248995
  H      -6.582151     -6.980708      2.392248
  H      -5.468352     -7.683740      3.581482
  H      -4.849727     -6.316325      0.909335
  H      -4.436780     -7.993536      1.353348
  H      -2.116446     -3.926893      0.330557
  H      -3.811965     -4.434091      0.366700
  H      -1.365650     -5.810836      1.611164
  H      -2.397544     -6.455631      0.302936
  C      -2.911765     -2.253798      2.259348
  C      -3.151135     -1.582930      0.871191
  C      -3.279167     -0.096671      1.008195
  S      -2.056317      0.949809      1.288702
  C      -4.624588      0.525862      0.766632
  O      -5.487457     -0.012707      0.093325
  C      -1.565054     -1.861415      2.842687
  C      -0.360426     -2.208282      2.214439
  C       0.857245     -1.778451      2.738053
  C       0.902006     -1.007143      3.903506
  C      -0.299755     -0.695658      4.524945
  F      -0.282071      0.040710      5.662401
  C      -1.530298     -1.104992      4.018763
  C      -6.614575     -4.785078      3.857675
  C      -7.624601     -4.558938      2.683630
  C      -7.040866     -3.780466      1.557547
  S      -6.524897     -4.396429      0.128631
  C      -6.791775     -2.314376      1.762001
  O      -6.631142     -1.819855      2.867888
  C      -7.328690     -5.328776      5.084177
  C      -7.438002     -4.504811      6.212419
  C      -8.089848     -4.956496      7.362093
  C      -8.633279     -6.240765      7.410435
  C      -8.517410     -7.040619      6.278194
  F      -9.040466     -8.290321      6.302701
  C      -7.886319     -6.613128      5.116521
  C      -1.692708     -5.557140      5.989606
  C      -2.204320     -6.561924      7.075929
  C      -3.684697     -6.678858      7.140284
  S      -4.561800     -7.851682      6.405034
  C      -4.464094     -5.595431      7.812280
  O      -3.988175     -4.487945      8.036579
  C      -0.171316     -5.470661      5.962644
  C       0.414412     -4.410322      5.255522
  C       1.801448     -4.295236      5.174624
  C       2.634679     -5.229318      5.794498
  C       2.035352     -6.269834      6.490738
  F       2.818701     -7.190948      7.104268
  C       0.654229     -6.411133      6.587387
  H      -3.689528     -1.870084      2.934993
  H      -4.076735     -1.978571      0.426858
  H      -2.309236     -1.808277      0.203143
  H      -4.735629      1.554150      1.177497
  H      -0.364161     -2.790716      1.292137
  H       1.787996     -2.037275      2.231275
  H       1.842625     -0.654028      4.326187
  H      -2.448031     -0.819872      4.535270
  H      -6.257031     -3.782569      4.121777
  H      -8.030981     -5.512942      2.325602
  H      -8.446549     -3.976454      3.129569
  H      -6.685438     -1.724515      0.826411
  H      -7.021078     -3.496390      6.183254
  H      -8.175915     -4.302313      8.230869
  H      -9.143364     -6.619809      8.295857
  H      -7.851340     -7.290715      4.264243
  H      -2.075055     -4.569540      6.272604
  H      -1.787766     -7.557440      6.879702
  H      -1.819534     -6.189001      8.038619
  H      -5.525916     -5.842168      8.025609
  H      -0.220429     -3.669825      4.764935
  H       2.242735     -3.462216      4.627963
  H       3.721093     -5.155060      5.748599
  H       0.261211     -7.253124      7.155951
  N      -3.938943     -3.515568      5.040300
  N      -4.119712     -2.620475      5.841166
  H      -4.244756     -2.957254      6.827435
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925257973975
  N      -3.083057     -3.728771      2.220173
  C      -2.875726     -4.430785      0.952925
  C      -2.396648     -5.847977      1.219507
  N      -3.242158     -6.480600      2.269590
  C      -4.544286     -6.968584      1.741086
  C      -5.584847     -6.872134      2.846580
  N      -5.430321     -5.570256      3.493950
  Mo     -3.636616     -4.819010      3.762486
  N      -2.251772     -5.889616      4.668963
  C      -1.574878     -6.993035      3.983780
  C      -2.531143     -7.582001      2.973981
  H      -1.283318     -7.775387      4.702356
  H      -0.641483     -6.633696      3.516950
  H      -3.289999     -8.173023      3.504447
  H      -2.022801     -8.236169      2.247179
  H      -6.582674     -6.983666      2.398930
  H      -5.466430     -7.684239      3.586809
  H      -4.853430     -6.318924      0.912517
  H      -4.439023     -7.995701      1.356412
  H      -2.125261     -3.928331      0.325870
  H      -3.819884     -4.436845      0.367707
  H      -1.368751     -5.810610      1.606325
  H      -2.402811     -6.457347      0.300986
  C      -2.910259     -2.256374      2.260180
  C      -3.148045     -1.582778      0.872743
  C      -3.281999     -0.097526      1.011785
  S      -2.062536      0.954765      1.286259
  C      -4.633611      0.517514      0.785465
  O      -5.496632     -0.021441      0.112799
  C      -1.562336     -1.869842      2.844560
  C      -0.359112     -2.230406      2.221402
  C       0.860699     -1.806524      2.744740
  C       0.909172     -1.027543      3.904908
  C      -0.291501     -0.703043      4.521969
  F      -0.270524      0.039386      5.655372
  C      -1.524226     -1.106065      4.015772
  C      -6.614524     -4.784931      3.858354
  C      -7.620518     -4.556164      2.681435
  C      -7.033304     -3.776484      1.558216
  S      -6.516858     -4.391149      0.128677
  C      -6.781641     -2.310897      1.765274
  O      -6.626204     -1.817964      2.872397
  C      -7.332395     -5.328993      5.082517
  C      -7.441359     -4.506041      6.211717
  C      -8.096241     -4.957331      7.359800
  C      -8.643369     -6.240156      7.405596
  C      -8.527949     -7.038789      6.272527
  F      -9.054646     -8.286989      6.294770
  C      -7.893653     -6.611694      5.112416
  C      -1.693103     -5.557945      5.989136
  C      -2.202209     -6.564928      7.074474
  C      -3.682891     -6.681009      7.140462
  S      -4.561170     -7.853894      6.406719
  C      -4.461152     -5.592773      7.806053
  O      -3.984067     -4.484883      8.025155
  C      -0.172054     -5.463309      5.961436
  C       0.406709     -4.392696      5.264667
  C       1.792986     -4.268421      5.183299
  C       2.632497     -5.203899      5.792258
  C       2.039888     -6.255386      6.478204
  F       2.829385     -7.178361      7.081030
  C       0.659794     -6.405470      6.575486
  H      -3.687487     -1.871476      2.935859
  H      -4.071919     -1.980425      0.426496
  H      -2.304664     -1.804412      0.205312
  H      -4.737965      1.552900      1.179889
  H      -0.365785     -2.821328      1.304545
  H       1.790568     -2.075936      2.241852
  H       1.851481     -0.678415      4.327096
  H      -2.440945     -0.810336      4.527921
  H      -6.256721     -3.783117      4.124737
  H      -8.026870     -5.509100      2.320543
  H      -8.443268     -3.973671      3.126022
  H      -6.668692     -1.720549      0.830655
  H      -7.021834     -3.498642      6.184590
  H      -8.181572     -4.303975      8.229271
  H      -9.155791     -6.619022      8.289746
  H      -7.859272     -7.288643      4.259637
  H      -2.079409     -4.572292      6.273166
  H      -1.786146     -7.560254      6.876683
  H      -1.816024     -6.192274      8.036724
  H      -5.520605     -5.840765      8.029930
  H      -0.232851     -3.651164      4.781846
  H       2.228195     -3.426700      4.644905
  H       3.718420     -5.122909      5.746260
  H       0.273002     -7.254985      7.137082
  N      -3.936561     -3.516708      5.041172
  N      -4.115665     -2.620879      5.842008
  H      -4.241165     -2.957819      6.827982
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925303777026
  N      -3.081233     -3.727335      2.220302
  C      -2.871797     -4.429391      0.953219
  C      -2.393955     -5.846826      1.220283
  N      -3.241313     -6.479382      2.268962
  C      -4.543042     -6.966717      1.738698
  C      -5.584760     -6.870804      2.843193
  N      -5.430328     -5.569302      3.491417
  Mo     -3.636772     -4.818023      3.761501
  N      -2.252313     -5.888738      4.668836
  C      -1.575870     -6.993027      3.984582
  C      -2.531756     -7.581305      2.973880
  H      -1.286128     -7.775580      4.703677
  H      -0.641572     -6.634961      3.518612
  H      -3.291567     -8.171519      3.503891
  H      -2.023508     -8.235966      2.247481
  H      -6.582207     -6.981403      2.394511
  H      -5.467193     -7.683356      3.583012
  H      -4.851059     -6.316593      0.910046
  H      -4.437630     -7.993728      1.353767
  H      -2.119761     -3.927011      0.327980
  H      -3.814880     -4.434855      0.366334
  H      -1.366638     -5.810224      1.608677
  H      -2.399302     -6.455892      0.301562
  C      -2.911613     -2.254231      2.258468
  C      -3.150337     -1.582804      0.870352
  C      -3.280186     -0.096848      1.007667
  S      -2.058302      0.951431      1.286053
  C      -4.627524      0.523361      0.770602
  O      -5.490397     -0.015334      0.097446
  C      -1.564601     -1.863186      2.841963
  C      -0.360370     -2.214621      2.215497
  C       0.857902     -1.785873      2.738537
  C       0.903742     -1.011318      3.901783
  C      -0.297710     -0.695622      4.521768
  F      -0.279050      0.043403      5.657468
  C      -1.528891     -1.103453      4.015871
  C      -6.614265     -4.784725      3.858179
  C      -7.623587     -4.557706      2.683743
  C      -7.039417     -3.779160      1.558023
  S      -6.525237     -4.395030      0.128306
  C      -6.788623     -2.313272      1.762643
  O      -6.627961     -1.818964      2.868552
  C      -7.328741     -5.328818      5.084302
  C      -7.436380     -4.505656      6.213369
  C      -8.088014     -4.957520      7.363080
  C      -8.633038     -6.241162      7.410630
  C      -8.518844     -7.040146      6.277641
  F      -9.043450     -8.289211      6.301461
  C      -7.887865     -6.612480      5.115949
  C      -1.693631     -5.558269      5.989585
  C      -2.204958     -6.564548      7.074659
  C      -3.685491     -6.680542      7.139560
  S      -4.563436     -7.852787      6.404475
  C      -4.464076     -5.596308      7.811263
  O      -3.987620     -4.489002      8.035016
  C      -0.172321     -5.469501      5.963646
  C       0.412147     -4.404441      5.262832
  C       1.799084     -4.286455      5.183677
  C       2.633471     -5.222549      5.798816
  C       2.035302     -6.268077      6.488699
  F       2.819767     -7.191337      7.097583
  C       0.654381     -6.412099      6.583759
  H      -3.689348     -1.870054      2.933916
  H      -4.075330     -1.979174      0.425349
  H      -2.307894     -1.807121      0.202632
  H      -4.736291      1.554123      1.175829
  H      -0.365029     -2.800540      1.295419
  H       1.788423     -2.048107      2.233079
  H       1.844836     -0.658908      4.323983
  H      -2.446433     -0.814509      4.530501
  H      -6.256590     -3.782460      4.122996
  H      -8.030354     -5.511334      2.325143
  H      -8.445470     -3.975066      3.129663
  H      -6.681261     -1.723616      0.827002
  H      -7.018230     -3.497722      6.184899
  H      -8.172601     -4.303955      8.232465
  H      -9.142991     -6.620395      8.296048
  H      -7.854223     -7.289557      4.263219
  H      -2.077320     -4.571494      6.273469
  H      -1.789025     -7.560015      6.877022
  H      -1.819499     -6.192750      8.037529
  H      -5.525565     -5.843052      8.026442
  H      -0.223490     -3.662274      4.775825
  H       2.239083     -3.449345      4.642207
  H       3.719799     -5.146237      5.754338
  H       0.262622     -7.257662      7.147894
  N      -3.938064     -3.515506      5.039864
  N      -4.118094     -2.619956      5.840538
  H      -4.242757     -2.956550      6.826855
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925305190523
  N      -3.080547     -3.727437      2.222233
  C      -2.869704     -4.429275      0.955193
  C      -2.392567     -5.846902      1.222407
  N      -3.240979     -6.479437      2.270259
  C      -4.542432     -6.966252      1.738948
  C      -5.584776     -6.870719      2.842861
  N      -5.430405     -5.569591      3.491872
  Mo     -3.636854     -4.818400      3.762840
  N      -2.252304     -5.888974      4.670102
  C      -1.576429     -6.993960      3.986433
  C      -2.532283     -7.581757      2.975416
  H      -1.287653     -7.776512      4.705937
  H      -0.641650     -6.636728      3.520803
  H      -3.292595     -8.171569      3.505160
  H      -2.024128     -8.236681      2.249193
  H      -6.581954     -6.980666      2.393400
  H      -5.467986     -7.683727      3.582281
  H      -4.849798     -6.315675      0.910410
  H      -4.436988     -7.993109      1.353609
  H      -2.116571     -3.926964      0.331203
  H      -3.811962     -4.434269      0.367090
  H      -1.365568     -5.810720      1.611662
  H      -2.397366     -6.455773      0.303555
  C      -2.911503     -2.254236      2.260201
  C      -3.152421     -1.582815      0.872622
  C      -3.282831     -0.096911      1.010589
  S      -2.061793      0.951657      1.291535
  C      -4.629767      0.523221      0.770979
  O      -5.490696     -0.014850      0.094833
  C      -1.564044     -1.862784      2.842445
  C      -0.360170     -2.209524      2.212676
  C       0.858193     -1.781219      2.735901
  C       0.904492     -1.011677      3.902453
  C      -0.296563     -0.700449      4.525425
  F      -0.277430      0.033791      5.664220
  C      -1.527813     -1.108072      4.019572
  C      -6.614524     -4.784888      3.857814
  C      -7.622960     -4.557955      2.682617
  C      -7.038017     -3.778891      1.557672
  S      -6.520686     -4.394118      0.128878
  C      -6.788078     -2.312951      1.762939
  O      -6.625754     -1.819501      2.868989
  C      -7.330142     -5.328979      5.083272
  C      -7.440018     -4.505434      6.211827
  C      -8.093179     -4.957235      7.360703
  C      -8.637451     -6.241199      7.407944
  C      -8.521065     -7.040558      6.275433
  F      -9.044978     -8.289918      6.298920
  C      -7.888619     -6.612944      5.114527
  C      -1.692398     -5.557230      5.989925
  C      -2.203392     -6.561971      7.076551
  C      -3.683847     -6.678396      7.141436
  S      -4.561542     -7.850989      6.406548
  C      -4.462728     -5.593562      7.811767
  O      -3.986417     -4.485949      8.034397
  C      -0.171041     -5.469469      5.962291
  C       0.413466     -4.409757      5.253351
  C       1.800372     -4.293389      5.171897
  C       2.634743     -5.225652      5.792927
  C       2.036560     -6.265735      6.490922
  F       2.820931     -7.185229      7.105584
  C       0.655608     -6.408154      6.588293
  H      -3.688536     -1.870541      2.936695
  H      -4.077694     -1.979515      0.428513
  H      -2.310810     -1.806489      0.203627
  H      -4.740136      1.553142      1.177888
  H      -0.365116     -2.790998      1.289781
  H       1.788386     -2.039815      2.227970
  H       1.845663     -0.659722      4.324856
  H      -2.445131     -0.823051      4.536868
  H      -6.257051     -3.782598      4.122808
  H      -8.029102     -5.511634      2.323432
  H      -8.445419     -3.975695      3.127970
  H      -6.682487     -1.722499      0.827617
  H      -7.022558     -3.497213      6.183537
  H      -8.179554     -4.303370      8.229688
  H      -9.148542     -6.620378      8.292728
  H      -7.853322     -7.290259      4.262049
  H      -2.075386     -4.569886      6.272930
  H      -1.787007     -7.557544      6.880321
  H      -1.818191     -6.188633      8.038918
  H      -5.523794     -5.840725      8.028468
  H      -0.222158     -3.670694      4.761617
  H       2.240458     -3.460585      4.623895
  H       3.721075     -5.150467      5.746677
  H       0.263745     -7.249597      7.158469
  N      -3.938850     -3.515887      5.041105
  N      -4.119378     -2.620095      5.841405
  H      -4.243925     -2.956265      6.827895
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925305358566
  N      -3.080171     -3.727424      2.222304
  C      -2.868546     -4.429230      0.955379
  C      -2.391818     -5.846977      1.222792
  N      -3.240763     -6.479420      2.270285
  C      -4.542156     -6.965921      1.738540
  C      -5.584783     -6.870368      2.842189
  N      -5.430394     -5.569321      3.491401
  Mo     -3.636796     -4.818410      3.762784
  N      -2.252587     -5.889162      4.670292
  C      -1.576824     -6.994406      3.986930
  C      -2.532519     -7.581943      2.975600
  H      -1.288564     -7.776990      4.706609
  H      -0.641770     -6.637489      3.521616
  H      -3.293118     -8.171643      3.505049
  H      -2.024281     -8.236914      2.249478
  H      -6.581868     -6.980158      2.392503
  H      -5.468244     -7.683464      3.581547
  H      -4.849170     -6.315145      0.910031
  H      -4.436804     -7.992735      1.353057
  H      -2.114867     -3.927012      0.331970
  H      -3.810390     -4.434013      0.366606
  H      -1.364985     -5.810989      1.612501
  H      -2.396321     -6.455836      0.303931
  C      -2.911155     -2.254235      2.260331
  C      -3.152706     -1.582680      0.872976
  C      -3.284285     -0.096892      1.011342
  S      -2.064307      0.952604      1.293416
  C      -4.631563      0.522254      0.771126
  O      -5.491579     -0.016255      0.094159
  C      -1.563573     -1.862934      2.842469
  C      -0.359768     -2.208509      2.211911
  C       0.858647     -1.780947      2.735647
  C       0.905057     -1.013236      3.903402
  C      -0.295922     -0.703084      4.527054
  F      -0.276647      0.029417      5.666975
  C      -1.527196     -1.110106      4.020816
  C      -6.614479     -4.784567      3.857436
  C      -7.623148     -4.557414      2.682440
  C      -7.038556     -3.778441      1.557222
  S      -6.522338     -4.393605      0.128001
  C      -6.788353     -2.312469      1.761964
  O      -6.623629     -1.818984      2.867652
  C      -7.329884     -5.328725      5.082990
  C      -7.439072     -4.505436      6.211798
  C      -8.091821     -4.957366      7.360854
  C      -8.636382     -6.241213      7.408018
  C      -8.520655     -7.040330      6.275271
  F      -9.044832     -8.289583      6.298681
  C      -7.888609     -6.612582      5.114193
  C      -1.692659     -5.557079      5.990001
  C      -2.203592     -6.561693      7.076817
  C      -3.684056     -6.678047      7.141816
  S      -4.561980     -7.850452      6.406910
  C      -4.462806     -5.593574      7.812897
  O      -3.986567     -4.485965      8.035688
  C      -0.171310     -5.469216      5.962153
  C       0.412978     -4.410852      5.250988
  C       1.799851     -4.294473      5.169103
  C       2.634419     -5.225324      5.791982
  C       2.036453     -6.264014      6.492235
  F       2.821011     -7.182104      7.108745
  C       0.655520     -6.406475      6.590022
  H      -3.688026     -1.870715      2.937095
  H      -4.077728     -1.979917      0.428836
  H      -2.311114     -1.805586      0.203690
  H      -4.742967      1.551973      1.178255
  H      -0.364807     -2.788426      1.288040
  H       1.788787     -2.038602      2.227141
  H       1.846271     -0.661886      4.326213
  H      -2.444498     -0.826101      4.538695
  H      -6.256874     -3.782345      4.122456
  H      -8.029559     -5.511021      2.323355
  H      -8.445437     -3.975080      3.128017
  H      -6.684609     -1.722081      0.826379
  H      -7.021327     -3.497328      6.183599
  H      -8.177663     -4.303684      8.230030
  H      -9.147176     -6.620491      8.292932
  H      -7.853806     -7.289719      4.261552
  H      -2.075718     -4.569701      6.272836
  H      -1.787179     -7.557265      6.880624
  H      -1.818351     -6.188277      8.039140
  H      -5.524198     -5.840417      8.028376
  H      -0.222804     -3.672855      4.757857
  H       2.239702     -3.462760      4.619244
  H       3.720736     -5.150121      5.745416
  H       0.263845     -7.246869      7.161869
  N      -3.939393     -3.515803      5.040785
  N      -4.120024     -2.619781      5.840779
  H      -4.244672     -2.955616      6.827363
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5668038-Ck7m/orca E -7534.925306437853
  N      -3.080281     -3.726945      2.221342
  C      -2.867568     -4.428732      0.954728
  C      -2.390909     -5.846487      1.222451
  N      -3.240280     -6.478844      2.269619
  C      -4.541767     -6.964808      1.737616
  C      -5.584411     -6.869348      2.841281
  N      -5.430152     -5.568378      3.490714
  Mo     -3.636490     -4.817898      3.762203
  N      -2.253029     -5.889308      4.670080
  C      -1.577259     -6.994670      3.986941
  C      -2.532531     -7.581695      2.974967
  H      -1.289567     -7.777424      4.706666
  H      -0.641843     -6.637874      3.522263
  H      -3.293461     -8.171626      3.503663
  H      -2.023910     -8.236407      2.248871
  H      -6.581513     -6.979444      2.391728
  H      -5.467708     -7.682509      3.580557
  H      -4.848597     -6.313540      0.909425
  H      -4.436685     -7.991456      1.351622
  H      -2.113571     -3.926525      0.331682
  H      -3.808972     -4.433636      0.365182
  H      -1.364249     -5.810373      1.612621
  H      -2.394850     -6.455488      0.303674
  C      -2.911025     -2.253844      2.259453
  C      -3.152531     -1.582157      0.872146
  C      -3.286012     -0.096615      1.010913
  S      -2.067576      0.954436      1.294086
  C      -4.633981      0.520879      0.770155
  O      -5.492858     -0.018519      0.092462
  C      -1.563480     -1.862617      2.841747
  C      -0.359651     -2.207744      2.210978
  C       0.858710     -1.780274      2.734929
  C       0.905093     -1.013175      3.903085
  C      -0.295921     -0.703623      4.527024
  F      -0.276702      0.028128      5.667440
  C      -1.527124     -1.110438      4.020522
  C      -6.614321     -4.784073      3.857488
  C      -7.623760     -4.556631      2.683235
  C      -7.040344     -3.778187      1.557092
  S      -6.527335     -4.393923      0.126879
  C      -6.788611     -2.312170      1.760184
  O      -6.618791     -1.818234      2.864880
  C      -7.328454     -5.328966      5.083473
  C      -7.434647     -4.506835      6.213468
  C      -8.085328     -4.959509      7.363387
  C      -8.630914     -6.242951      7.410214
  C      -8.518168     -7.040871      6.276356
  F      -9.043346     -8.289714      6.299480
  C      -7.888078     -6.612394      5.114456
  C      -1.693849     -5.557334      5.990118
  C      -2.205759     -6.561932      7.076542
  C      -3.686395     -6.677121      7.140782
  S      -4.564642     -7.848962      6.405483
  C      -4.464831     -5.591845      7.811008
  O      -3.987805     -4.484813      8.034741
  C      -0.172417     -5.469901      5.963238
  C       0.412765     -4.412073      5.252120
  C       1.799789     -4.296203      5.171261
  C       2.633571     -5.227015      5.795158
  C       2.034653     -6.265204      6.495425
  F       2.818407     -7.183264      7.112996
  C       0.653607     -6.407139      6.592239
  H      -3.688030     -1.870325      2.936056
  H      -4.076834     -1.980306      0.427307
  H      -2.310502     -1.803933      0.203006
  H      -4.746863      1.550420      1.177329
  H      -0.364752     -2.787350      1.286924
  H       1.788906     -2.037352      2.226220
  H       1.846238     -0.661834      4.326042
  H      -2.444578     -0.826697      4.538158
  H      -6.256718     -3.781930      4.122726
  H      -8.030851     -5.510108      2.324549
  H      -8.445569     -3.974075      3.129459
  H      -6.688425     -1.722387      0.823809
  H      -7.016008     -3.499086      6.185638
  H      -8.168728     -4.306710      8.233463
  H      -9.140167     -6.622838      8.295754
  H      -7.855520     -7.288779      4.261133
  H      -2.076928     -4.569969      6.272908
  H      -1.789854     -7.557708      6.880369
  H      -1.820708     -6.188686      8.039016
  H      -5.526293     -5.838349      8.026746
  H      -0.222269     -3.673983      4.758184
  H       2.240158     -3.464805      4.621338
  H       3.719958     -5.152305      5.749473
  H       0.261331     -7.247109      7.164309
  N      -3.940116     -3.515298      5.039782
  N      -4.120578     -2.618609      5.839179
  H      -4.244459     -2.953679      6.826057
