87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.483910991235
  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
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.528012962619
  N      -3.209146     -4.124242      2.718980
  C      -2.849863     -4.987493      1.603291
  C      -2.266302     -6.257470      2.197018
  N      -3.175167     -6.686824      3.286910
  C      -4.309222     -7.421767      2.669279
  C      -5.555960     -7.156561      3.497132
  N      -5.522195     -5.756140      3.872654
  Mo     -3.847043     -4.895355      4.421642
  N      -2.114049     -5.409033      5.137940
  C      -1.533753     -6.742232      5.090559
  C      -2.447076     -7.594319      4.211860
  H      -1.471697     -7.178530      6.099834
  H      -0.508774     -6.704547      4.691297
  H      -3.185078     -8.109645      4.836146
  H      -1.877632     -8.339125      3.638289
  H      -6.447394     -7.398202      2.907778
  H      -5.581339     -7.789041      4.404572
  H      -4.477237     -7.034745      1.658618
  H      -4.086543     -8.493973      2.601903
  H      -2.095433     -4.516626      0.964411
  H      -3.739690     -5.205528      0.986116
  H      -1.275258     -6.039642      2.609216
  H      -2.167749     -7.053964      1.446825
  C      -2.973611     -2.702312      2.425747
  C      -4.046312     -2.158853      1.430414
  C      -3.852578     -0.707224      1.123523
  S      -3.609489     -0.148884     -0.409481
  C      -3.866890      0.269205      2.216839
  O      -3.942856     -0.017857      3.405106
  C      -1.559821     -2.382547      1.921720
  C      -1.222047     -2.459848      0.565830
  C       0.061529     -2.146161      0.126962
  C       1.040447     -1.736996      1.024051
  C       0.691725     -1.647522      2.362331
  F       1.621874     -1.234992      3.262153
  C      -0.577750     -1.962155      2.824657
  C      -6.822978     -5.142870      4.234146
  C      -7.065082     -3.860361      3.390351
  C      -6.770646     -2.586378      4.142093
  S      -7.853528     -1.298495      4.063105
  C      -5.593918     -2.471261      4.880923
  O      -4.701996     -3.413225      4.879200
  C      -8.012593     -6.082473      4.136178
  C      -8.490207     -6.695344      5.295014
  C      -9.590535     -7.547078      5.249077
  C     -10.234132     -7.804180      4.043429
  C      -9.745491     -7.190092      2.899221
  F     -10.354648     -7.429349      1.709945
  C      -8.650966     -6.339167      2.918706
  C      -1.600824     -4.551722      6.182237
  C      -2.297795     -4.928009      7.537380
  C      -3.767764     -4.971145      7.319895
  S      -4.462011     -6.340229      6.582485
  C      -4.618626     -3.882570      7.733108
  O      -5.803247     -3.742954      7.418996
  C      -0.083403     -4.530830      6.248283
  C       0.620822     -4.391271      5.048204
  C       2.007188     -4.340763      5.035278
  C       2.726848     -4.424884      6.224532
  C       2.014511     -4.559068      7.405372
  F       2.690301     -4.637112      8.579609
  C       0.626999     -4.617841      7.444334
  H      -3.114999     -2.142429      3.370937
  H      -5.021519     -2.270185      1.923661
  H      -4.043433     -2.732843      0.500178
  H      -3.786145      1.324268      1.886893
  H      -1.963957     -2.735868     -0.176268
  H       0.298128     -2.212114     -0.930545
  H       2.043787     -1.477649      0.701661
  H      -0.800314     -1.861219      3.878855
  H      -6.768777     -4.844426      5.295784
  H      -6.440049     -3.912225      2.484918
  H      -8.109173     -3.815087      3.071747
  H      -5.381341     -1.559644      5.439498
  H      -8.001607     -6.497164      6.244924
  H      -9.954291     -8.010542      6.161005
  H     -11.097253     -8.458944      3.982196
  H      -8.319342     -5.889169      1.987849
  H      -1.939406     -3.481953      5.950019
  H      -1.919560     -5.906201      7.854339
  H      -2.047642     -4.168314      8.287080
  H      -4.128620     -3.127035      8.386756
  H       0.066280     -4.300168      4.119230
  H       2.535581     -4.224874      4.094258
  H       3.810725     -4.381325      6.245188
  H       0.143775     -4.723412      8.409069
  N      -2.462535     -3.280084      4.708180
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.560502004938
  N      -3.198654     -4.131626      2.700218
  C      -2.848832     -5.015515      1.592465
  C      -2.266105     -6.280508      2.190280
  N      -3.173746     -6.702947      3.288112
  C      -4.324529     -7.426397      2.674933
  C      -5.573704     -7.155177      3.495879
  N      -5.551823     -5.747806      3.872531
  Mo     -3.837616     -4.892027      4.439248
  N      -2.073739     -5.438783      5.162770
  C      -1.521474     -6.787096      5.100395
  C      -2.448711     -7.618512      4.220221
  H      -1.463445     -7.233528      6.109258
  H      -0.495584     -6.765729      4.694971
  H      -3.194364     -8.124301      4.844848
  H      -1.890900     -8.371441      3.640333
  H      -6.463113     -7.396717      2.898995
  H      -5.605674     -7.793312      4.402360
  H      -4.487594     -7.036127      1.663075
  H      -4.105129     -8.502327      2.607488
  H      -2.094570     -4.555707      0.943792
  H      -3.742962     -5.241569      0.977508
  H      -1.270473     -6.068137      2.599390
  H      -2.176685     -7.085258      1.442440
  C      -2.963656     -2.701705      2.409025
  C      -4.050973     -2.160395      1.423573
  C      -3.897004     -0.700792      1.116789
  S      -3.685223     -0.110939     -0.407554
  C      -3.930568      0.273607      2.233295
  O      -3.994074     -0.038065      3.418432
  C      -1.545191     -2.372743      1.924633
  C      -1.188568     -2.429809      0.565947
  C       0.105425     -2.109696      0.146476
  C       1.077380     -1.715467      1.067440
  C       0.707469     -1.647655      2.405715
  F       1.630806     -1.252759      3.325022
  C      -0.571450     -1.966613      2.848532
  C      -6.868640     -5.132929      4.224000
  C      -7.113018     -3.851686      3.370992
  C      -6.836127     -2.557533      4.101570
  S      -7.921063     -1.274398      4.000067
  C      -5.656160     -2.425053      4.850843
  O      -4.745595     -3.361650      4.878181
  C      -8.051898     -6.081904      4.123409
  C      -8.531565     -6.696802      5.286517
  C      -9.629177     -7.561384      5.237588
  C     -10.267423     -7.829694      4.024837
  C      -9.775809     -7.212823      2.878531
  F     -10.380367     -7.463137      1.685199
  C      -8.686272     -6.350100      2.900456
  C      -1.552755     -4.577465      6.189273
  C      -2.262430     -4.911119      7.545076
  C      -3.736823     -4.953907      7.333014
  S      -4.438674     -6.329863      6.616447
  C      -4.560950     -3.826063      7.750857
  O      -5.748255     -3.648041      7.466836
  C      -0.039669     -4.548397      6.247399
  C       0.660243     -4.422897      5.036845
  C       2.051102     -4.362259      5.019300
  C       2.778509     -4.423216      6.213399
  C       2.068771     -4.543677      7.402331
  F       2.752537     -4.598567      8.575908
  C       0.678423     -4.610339      7.448137
  H      -3.107550     -2.151125      3.359692
  H      -5.021984     -2.292130      1.928631
  H      -4.049821     -2.730845      0.487621
  H      -3.882416      1.339475      1.914223
  H      -1.925959     -2.694086     -0.191908
  H       0.356901     -2.159052     -0.914039
  H       2.090522     -1.451990      0.762225
  H      -0.811475     -1.886056      3.907164
  H      -6.820701     -4.833303      5.285777
  H      -6.480104     -3.909248      2.468403
  H      -8.156858     -3.815439      3.042848
  H      -5.448725     -1.503214      5.400002
  H      -8.044687     -6.488593      6.241093
  H      -9.995816     -8.027052      6.153582
  H     -11.128840     -8.494882      3.960383
  H      -8.352228     -5.897421      1.965566
  H      -1.904803     -3.469243      5.924184
  H      -1.883679     -5.886971      7.878603
  H      -2.008748     -4.135724      8.284983
  H      -4.028920     -3.077674      8.387787
  H       0.095399     -4.349188      4.106904
  H       2.577743     -4.255953      4.069792
  H       3.867316     -4.371664      6.230312
  H       0.195108     -4.703479      8.420143
  N      -2.416326     -3.295095      4.790819
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.581978758418
  N      -3.177057     -4.135027      2.708366
  C      -2.839953     -5.021256      1.601981
  C      -2.261011     -6.287873      2.195813
  N      -3.170101     -6.710810      3.293978
  C      -4.333888     -7.413909      2.676605
  C      -5.584322     -7.139412      3.488382
  N      -5.569456     -5.732710      3.873903
  Mo     -3.823284     -4.892408      4.469090
  N      -2.037757     -5.479304      5.190635
  C      -1.511259     -6.836301      5.108617
  C      -2.453716     -7.641716      4.223073
  H      -1.457223     -7.296964      6.112929
  H      -0.485894     -6.827746      4.698382
  H      -3.208284     -8.141624      4.842199
  H      -1.908871     -8.397472      3.633319
  H      -6.469954     -7.373729      2.881291
  H      -5.627160     -7.788005      4.388118
  H      -4.487080     -7.012673      1.667273
  H      -4.120952     -8.491482      2.601173
  H      -2.084997     -4.564279      0.948863
  H      -3.735927     -5.245980      0.986539
  H      -1.263520     -6.085958      2.606896
  H      -2.179810     -7.093042      1.445900
  C      -2.940255     -2.707003      2.428760
  C      -4.050269     -2.164451      1.469313
  C      -3.924570     -0.703688      1.158605
  S      -3.756855     -0.094488     -0.359869
  C      -3.950314      0.271558      2.289210
  O      -3.985681     -0.052759      3.469128
  C      -1.532645     -2.380184      1.923608
  C      -1.200218     -2.431898      0.557028
  C       0.088474     -2.115421      0.115919
  C       1.078912     -1.730248      1.023924
  C       0.729703     -1.667297      2.369059
  F       1.672724     -1.281001      3.273911
  C      -0.542639     -1.981578      2.833384
  C      -6.892661     -5.121330      4.216567
  C      -7.134160     -3.839595      3.364105
  C      -6.872807     -2.537055      4.086117
  S      -7.955934     -1.256488      3.971437
  C      -5.697439     -2.396129      4.848588
  O      -4.778433     -3.320895      4.899473
  C      -8.067238     -6.077886      4.105198
  C      -8.549484     -6.701823      5.264133
  C      -9.639931     -7.576633      5.205054
  C     -10.268662     -7.847190      3.986384
  C      -9.774169     -7.220915      2.845531
  F     -10.370640     -7.473443      1.647273
  C      -8.692983     -6.348034      2.876957
  C      -1.526937     -4.609403      6.192383
  C      -2.250492     -4.890295      7.545252
  C      -3.724343     -4.943383      7.329587
  S      -4.425568     -6.331478      6.644995
  C      -4.534541     -3.789937      7.733135
  O      -5.721355     -3.602180      7.468848
  C      -0.022402     -4.559600      6.250799
  C       0.678895     -4.451232      5.037180
  C       2.069576     -4.371303      5.023638
  C       2.794131     -4.396363      6.222818
  C       2.081879     -4.500168      7.412951
  F       2.764828     -4.519943      8.588324
  C       0.692619     -4.583577      7.457326
  H      -3.068522     -2.165906      3.381557
  H      -5.008242     -2.307210      1.997520
  H      -4.067116     -2.732844      0.530998
  H      -3.925598      1.340542      1.974130
  H      -1.954743     -2.689807     -0.187949
  H       0.321987     -2.160329     -0.949967
  H       2.089094     -1.469872      0.703517
  H      -0.768293     -1.907480      3.897286
  H      -6.851740     -4.827310      5.280143
  H      -6.492339     -3.896895      2.466840
  H      -8.175430     -3.808098      3.024419
  H      -5.497911     -1.471296      5.396904
  H      -8.068288     -6.491223      6.222225
  H     -10.008972     -8.049139      6.117784
  H     -11.124394     -8.520239      3.913404
  H      -8.356577     -5.887641      1.945481
  H      -1.905680     -3.456670      5.890608
  H      -1.866874     -5.856419      7.904919
  H      -2.002184     -4.094482      8.267252
  H      -3.978805     -3.038436      8.348485
  H       0.111748     -4.404739      4.105815
  H       2.598742     -4.277452      4.073219
  H       3.882973     -4.329426      6.242241
  H       0.204845     -4.661392      8.429590
  N      -2.379102     -3.320245      4.914855
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.596933505343
  N      -3.165075     -4.128712      2.692382
  C      -2.833716     -5.024756      1.598354
  C      -2.254251     -6.283945      2.203375
  N      -3.163717     -6.700076      3.305032
  C      -4.335399     -7.397466      2.694603
  C      -5.586724     -7.115713      3.496209
  N      -5.585468     -5.705604      3.867924
  Mo     -3.814743     -4.864191      4.479112
  N      -2.008162     -5.480023      5.221076
  C      -1.506725     -6.844207      5.126962
  C      -2.455780     -7.632130      4.238762
  H      -1.463829     -7.314965      6.128159
  H      -0.479126     -6.848031      4.720198
  H      -3.219476     -8.122754      4.854219
  H      -1.920268     -8.393889      3.647962
  H      -6.467137     -7.356932      2.883395
  H      -5.636366     -7.761443      4.398331
  H      -4.482463     -7.000571      1.682782
  H      -4.122713     -8.475797      2.625514
  H      -2.080041     -4.574144      0.937210
  H      -3.728510     -5.259166      0.983315
  H      -1.257297     -6.082881      2.616119
  H      -2.175832     -7.096940      1.461105
  C      -2.937608     -2.706345      2.419459
  C      -4.066880     -2.171418      1.474830
  C      -3.975367     -0.711873      1.157235
  S      -3.840517     -0.090952     -0.355296
  C      -4.009608      0.270104      2.294293
  O      -4.027748     -0.056064      3.468875
  C      -1.539715     -2.375033      1.907097
  C      -1.210987     -2.417822      0.539504
  C       0.076183     -2.097531      0.098464
  C       1.067539     -1.718387      1.008716
  C       0.718689     -1.664672      2.354220
  F       1.664584     -1.284907      3.259880
  C      -0.551583     -1.981251      2.818631
  C      -6.915317     -5.100653      4.190940
  C      -7.161310     -3.834176      3.321191
  C      -6.923021     -2.515637      4.019303
  S      -8.010177     -1.244944      3.875722
  C      -5.755951     -2.351249      4.793521
  O      -4.827659     -3.253322      4.879150
  C      -8.075848     -6.072261      4.083379
  C      -8.557017     -6.689932      5.246132
  C      -9.634077     -7.580422      5.190355
  C     -10.251023     -7.874311      3.971526
  C      -9.757747     -7.253632      2.827621
  F     -10.344128     -7.528892      1.629020
  C      -8.690630     -6.365267      2.855169
  C      -1.484428     -4.631459      6.230220
  C      -2.223653     -4.893390      7.567416
  C      -3.698956     -4.916063      7.347074
  S      -4.409735     -6.293931      6.663319
  C      -4.480862     -3.743127      7.771207
  O      -5.664720     -3.529159      7.536175
  C       0.011362     -4.596138      6.275938
  C       0.703734     -4.455857      5.059571
  C       2.094130     -4.385846      5.039488
  C       2.826126     -4.453973      6.232294
  C       2.122072     -4.588530      7.423983
  F       2.815286     -4.649936      8.591301
  C       0.733933     -4.660884      7.477406
  H      -3.060467     -2.173824      3.369775
  H      -5.014020     -2.329313      2.017314
  H      -4.090226     -2.740590      0.536659
  H      -4.011263      1.338439      1.975590
  H      -1.968763     -2.671765     -0.203649
  H       0.308765     -2.134701     -0.967776
  H       2.077251     -1.455769      0.689753
  H      -0.780317     -1.918147      3.883344
  H      -6.883571     -4.795654      5.251756
  H      -6.510371     -3.899450      2.430581
  H      -8.199342     -3.818003      2.968973
  H      -5.571703     -1.415444      5.329387
  H      -8.083396     -6.460583      6.203551
  H     -10.002481     -8.047547      6.105924
  H     -11.096433     -8.560050      3.900475
  H      -8.354750     -5.909641      1.921336
  H      -1.857155     -3.385415      6.001932
  H      -1.861049     -5.872262      7.916943
  H      -1.957338     -4.111964      8.299290
  H      -3.893027     -3.013524      8.384214
  H       0.126447     -4.374985      4.137007
  H       2.618103     -4.265490      4.089431
  H       3.915329     -4.396138      6.246063
  H       0.250267     -4.763997      8.449103
  N      -2.379821     -3.289134      4.967224
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.611879689453
  N      -3.141147     -4.141732      2.698300
  C      -2.819533     -5.038806      1.606616
  C      -2.247185     -6.301509      2.210111
  N      -3.160649     -6.717164      3.308717
  C      -4.343268     -7.394896      2.697159
  C      -5.591918     -7.102719      3.494048
  N      -5.590629     -5.692964      3.863534
  Mo     -3.798521     -4.873944      4.493544
  N      -1.986004     -5.527681      5.228993
  C      -1.501473     -6.894909      5.125647
  C      -2.464595     -7.662511      4.237335
  H      -1.462288     -7.375351      6.123070
  H      -0.474594     -6.909475      4.716073
  H      -3.236321     -8.145312      4.848988
  H      -1.942767     -8.428930      3.640044
  H      -6.469745     -7.340553      2.876063
  H      -5.651599     -7.752024      4.393513
  H      -4.481323     -6.992408      1.686252
  H      -4.140528     -8.475002      2.623438
  H      -2.065331     -4.593081      0.942349
  H      -3.714202     -5.270526      0.989775
  H      -1.250630     -6.109055      2.627499
  H      -2.174079     -7.115424      1.468154
  C      -2.916243     -2.720824      2.437492
  C      -4.061910     -2.180418      1.508531
  C      -3.986078     -0.722049      1.192439
  S      -3.869516     -0.090583     -0.315215
  C      -4.020412      0.261780      2.334831
  O      -4.030032     -0.064931      3.506950
  C      -1.528373     -2.381366      1.909231
  C      -1.213539     -2.408022      0.538491
  C       0.067517     -2.077716      0.088911
  C       1.065236     -1.703791      0.993801
  C       0.728903     -1.665269      2.342536
  F       1.682263     -1.287698      3.241525
  C      -0.534632     -1.992527      2.816357
  C      -6.919289     -5.086883      4.180962
  C      -7.164584     -3.826239      3.307246
  C      -6.931634     -2.507020      4.001397
  S      -8.012166     -1.233846      3.853573
  C      -5.769047     -2.344944      4.786529
  O      -4.842941     -3.236530      4.886686
  C      -8.078370     -6.060420      4.077084
  C      -8.555749     -6.678109      5.241038
  C      -9.629011     -7.572267      5.188378
  C     -10.246603     -7.870621      3.971541
  C      -9.757644     -7.249439      2.826488
  F     -10.345657     -7.528452      1.629535
  C      -8.694798     -6.356831      2.850820
  C      -1.474104     -4.666175      6.218121
  C      -2.227532     -4.878416      7.551449
  C      -3.701080     -4.910490      7.320155
  S      -4.402934     -6.303748      6.665607
  C      -4.484069     -3.727467      7.726113
  O      -5.671838     -3.525800      7.509288
  C       0.015204     -4.603831      6.265069
  C       0.710547     -4.467467      5.049627
  C       2.099506     -4.378956      5.036014
  C       2.826240     -4.422816      6.232458
  C       2.119447     -4.552172      7.422588
  F       2.809563     -4.590919      8.592538
  C       0.732958     -4.641913      7.471112
  H      -3.029248     -2.197964      3.392246
  H      -4.999937     -2.347797      2.062088
  H      -4.095398     -2.745971      0.568240
  H      -4.032751      1.329577      2.012948
  H      -1.979103     -2.656554     -0.198388
  H       0.290510     -2.101611     -0.979710
  H       2.070509     -1.432653      0.668381
  H      -0.756692     -1.944330      3.883563
  H      -6.887201     -4.779891      5.241394
  H      -6.510427     -3.894547      2.418882
  H      -8.200617     -3.811760      2.948089
  H      -5.592750     -1.408215      5.325858
  H      -8.080248     -6.445306      6.196674
  H      -9.994423     -8.039233      6.105217
  H     -11.089509     -8.559517      3.902637
  H      -8.362389     -5.899971      1.916397
  H      -1.881011     -3.355325      6.005615
  H      -1.865045     -5.848150      7.928111
  H      -1.965727     -4.080778      8.267459
  H      -3.886575     -2.986641      8.316716
  H       0.133717     -4.405620      4.125437
  H       2.627677     -4.263696      4.087939
  H       3.914481     -4.350560      6.250276
  H       0.244355     -4.740892      8.440670
  N      -2.366250     -3.319863      5.067380
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.627207209161
  N      -3.118033     -4.158904      2.700593
  C      -2.804705     -5.055939      1.610244
  C      -2.241688     -6.323715      2.213108
  N      -3.159999     -6.738442      3.308183
  C      -4.352600     -7.398577      2.697559
  C      -5.596373     -7.093561      3.493825
  N      -5.591080     -5.683497      3.857135
  Mo     -3.783190     -4.888615      4.496502
  N      -1.974590     -5.570309      5.224854
  C      -1.497938     -6.937574      5.117869
  C      -2.473581     -7.693275      4.232075
  H      -1.460549     -7.423894      6.112704
  H      -0.471520     -6.958767      4.706886
  H      -3.250488     -8.169226      4.842385
  H      -1.963678     -8.464412      3.630544
  H      -6.473607     -7.329365      2.874134
  H      -5.664043     -7.743196      4.392639
  H      -4.484193     -6.993479      1.686829
  H      -4.160969     -8.480442      2.620979
  H      -2.048950     -4.615031      0.943963
  H      -3.698808     -5.282690      0.991065
  H      -1.246240     -6.138882      2.635751
  H      -2.172663     -7.138527      1.472065
  C      -2.894258     -2.738560      2.451765
  C      -4.050096     -2.190307      1.533943
  C      -3.979218     -0.732419      1.226323
  S      -3.870380     -0.088101     -0.276452
  C      -4.011062      0.245741      2.375528
  O      -4.016837     -0.085372      3.545911
  C      -1.515530     -2.387699      1.910964
  C      -1.210373     -2.398696      0.539181
  C       0.064121     -2.052284      0.085586
  C       1.062517     -1.676191      0.987444
  C       0.735217     -1.652668      2.338114
  F       1.689773     -1.268192      3.232462
  C      -0.521073     -1.998405      2.817126
  C      -6.915580     -5.073515      4.171445
  C      -7.161426     -3.821225      3.290267
  C      -6.928455     -2.502165      3.979625
  S      -8.000257     -1.225015      3.829739
  C      -5.767373     -2.344646      4.772573
  O      -4.847969     -3.229254      4.882790
  C      -8.075781     -6.047594      4.078514
  C      -8.546334     -6.659858      5.247316
  C      -9.617420     -7.555624      5.204793
  C     -10.240132     -7.861591      3.993385
  C      -9.758563     -7.245447      2.843069
  F     -10.352170     -7.531253      1.650899
  C      -8.698058     -6.350565      2.857428
  C      -1.479799     -4.690840      6.200021
  C      -2.238803     -4.869907      7.532331
  C      -3.709054     -4.911311      7.288807
  S      -4.402592     -6.316358      6.655051
  C      -4.499435     -3.726572      7.679908
  O      -5.691715     -3.542515      7.475515
  C       0.005145     -4.601979      6.247433
  C       0.704861     -4.459032      5.035563
  C       2.092530     -4.356523      5.029956
  C       2.812933     -4.389653      6.229218
  C       2.102518     -4.523723      7.415704
  F       2.787902     -4.553766      8.588704
  C       0.717437     -4.628405      7.456912
  H      -2.999643     -2.224789      3.412391
  H      -4.982010     -2.365239      2.093406
  H      -4.090997     -2.750159      0.590548
  H      -4.024991      1.313991      2.054587
  H      -1.979588     -2.646651     -0.193521
  H       0.281139     -2.063103     -0.984117
  H       2.062214     -1.390653      0.658388
  H      -0.740178     -1.964240      3.885444
  H      -6.880086     -4.760838      5.230323
  H      -6.507189     -3.895355      2.402415
  H      -8.196124     -3.807555      2.927169
  H      -5.598392     -1.406340      5.314082
  H      -8.065801     -6.421399      6.198679
  H      -9.977382     -8.018158      6.125643
  H     -11.081812     -8.552157      3.932255
  H      -8.371544     -5.897033      1.919736
  H      -1.926545     -3.298908      6.051653
  H      -1.877086     -5.832312      7.930014
  H      -1.980565     -4.062133      8.237695
  H      -3.899408     -2.973153      8.251362
  H       0.130721     -4.406966      4.109635
  H       2.626348     -4.240305      4.085806
  H       3.899997     -4.306648      6.252115
  H       0.223392     -4.732911      8.422759
  N      -2.344984     -3.373610      5.135418
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.637365959417
  N      -3.105058     -4.180412      2.695487
  C      -2.798280     -5.076913      1.600281
  C      -2.242643     -6.349695      2.202868
  N      -3.164476     -6.761088      3.297444
  C      -4.360549     -7.416236      2.687969
  C      -5.600947     -7.103300      3.491901
  N      -5.582360     -5.691761      3.850803
  Mo     -3.773889     -4.913785      4.479610
  N      -1.993381     -5.577349      5.203636
  C      -1.502843     -6.943022      5.105993
  C      -2.478622     -7.713841      4.223801
  H      -1.464880     -7.423456      6.103694
  H      -0.474801     -6.958252      4.698976
  H      -3.252452     -8.188150      4.839072
  H      -1.969201     -8.488018      3.625629
  H      -6.482495     -7.335347      2.876492
  H      -5.669601     -7.749798      4.392598
  H      -4.492599     -7.012052      1.676819
  H      -4.176547     -8.499483      2.611760
  H      -2.039572     -4.639298      0.934603
  H      -3.694282     -5.295498      0.980882
  H      -1.246850     -6.167999      2.626006
  H      -2.176058     -7.164870      1.462011
  C      -2.874591     -2.758392      2.448981
  C      -4.032202     -2.216297      1.530258
  C      -3.964130     -0.756671      1.224101
  S      -3.853280     -0.113797     -0.280810
  C      -4.000321      0.219075      2.370695
  O      -4.008218     -0.112462      3.542605
  C      -1.501423     -2.390559      1.904312
  C      -1.202113     -2.398585      0.530793
  C       0.064308     -2.028699      0.070927
  C       1.058337     -1.629136      0.968288
  C       0.736328     -1.608536      2.321184
  F       1.684412     -1.196137      3.209201
  C      -0.510594     -1.981360      2.806314
  C      -6.901220     -5.068410      4.168885
  C      -7.141170     -3.816513      3.284988
  C      -6.894539     -2.499341      3.974940
  S      -7.953116     -1.212488      3.829142
  C      -5.727298     -2.354032      4.767012
  O      -4.816033     -3.253320      4.869681
  C      -8.069991     -6.033545      4.085093
  C      -8.538728     -6.637809      5.259428
  C      -9.617758     -7.525876      5.225847
  C     -10.249642     -7.831261      4.018092
  C      -9.769562     -7.222898      2.862367
  F     -10.371746     -7.508123      1.674253
  C      -8.701398     -6.335881      2.867978
  C      -1.510827     -4.665881      6.198797
  C      -2.254826     -4.886378      7.537022
  C      -3.721656     -4.937115      7.294394
  S      -4.414575     -6.334271      6.636654
  C      -4.524358     -3.769525      7.709173
  O      -5.720781     -3.595814      7.514395
  C      -0.018446     -4.569355      6.244137
  C       0.684640     -4.391411      5.039217
  C       2.074206     -4.292752      5.039194
  C       2.794014     -4.360582      6.238275
  C       2.080697     -4.527394      7.418278
  F       2.762788     -4.593244      8.593049
  C       0.694339     -4.632770      7.452020
  H      -2.980297     -2.246256      3.408656
  H      -4.964654     -2.394867      2.088938
  H      -4.069821     -2.777048      0.587421
  H      -4.015880      1.287373      2.051453
  H      -1.969663     -2.661690     -0.198568
  H       0.277063     -2.037241     -0.999820
  H       2.050274     -1.322378      0.634278
  H      -0.726365     -1.947484      3.875160
  H      -6.859533     -4.751824      5.226367
  H      -6.490434     -3.896817      2.394954
  H      -8.176739     -3.795313      2.925065
  H      -5.551349     -1.417339      5.308837
  H      -8.051267     -6.399992      6.207556
  H      -9.976345     -7.982312      6.150391
  H     -11.097159     -8.515521      3.964029
  H      -8.376788     -5.888467      1.926512
  H      -1.992495     -3.207294      6.179771
  H      -1.887745     -5.852856      7.917933
  H      -1.997451     -4.091129      8.256714
  H      -3.932886     -3.017888      8.291397
  H       0.114731     -4.314391      4.112878
  H       2.611616     -4.154672      4.099859
  H       3.881401     -4.281112      6.264988
  H       0.199480     -4.767177      8.413884
  N      -2.259614     -3.487565      5.104490
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.651381352329
  N      -3.086323     -4.189650      2.695514
  C      -2.783950     -5.086548      1.601842
  C      -2.235310     -6.362791      2.205682
  N      -3.163167     -6.773977      3.295491
  C      -4.366106     -7.415323      2.685928
  C      -5.601146     -7.094623      3.492549
  N      -5.580309     -5.682512      3.843533
  Mo     -3.761728     -4.921526      4.478036
  N      -1.987725     -5.604878      5.194931
  C      -1.503353     -6.971426      5.098450
  C      -2.488674     -7.734742      4.218890
  H      -1.468918     -7.454440      6.095137
  H      -0.474821     -6.992996      4.692543
  H      -3.267739     -8.201768      4.832950
  H      -1.989337     -8.514195      3.619033
  H      -6.483181     -7.327817      2.878132
  H      -5.673007     -7.740244      4.393699
  H      -4.494194     -7.008347      1.675370
  H      -4.190285     -8.499605      2.606117
  H      -2.023716     -4.652451      0.935060
  H      -3.678363     -5.302171      0.979461
  H      -1.241807     -6.185141      2.635170
  H      -2.169087     -7.179218      1.466461
  C      -2.857370     -2.767643      2.458345
  C      -4.024160     -2.220992      1.548966
  C      -3.959144     -0.762177      1.247589
  S      -3.853288     -0.111773     -0.254885
  C      -3.991875      0.210135      2.397751
  O      -3.995259     -0.123186      3.569230
  C      -1.493312     -2.386577      1.902626
  C      -1.204399     -2.376404      0.527976
  C       0.055016     -1.989461      0.064537
  C       1.050104     -1.589563      0.959555
  C       0.737999     -1.586761      2.314549
  F       1.686924     -1.169501      3.198919
  C      -0.501126     -1.978912      2.804045
  C      -6.896783     -5.058868      4.160580
  C      -7.143189     -3.816449      3.269223
  C      -6.899316     -2.499540      3.955954
  S      -7.954320     -1.212383      3.811815
  C      -5.733965     -2.357456      4.756026
  O      -4.825521     -3.249664      4.864292
  C      -8.063846     -6.028021      4.090921
  C      -8.520613     -6.628191      5.271508
  C      -9.594787     -7.521491      5.250947
  C     -10.233936     -7.836674      4.050157
  C      -9.766263     -7.231957      2.887803
  F     -10.376097     -7.526049      1.706105
  C      -8.703259     -6.339131      2.880624
  C      -1.513299     -4.677987      6.180456
  C      -2.271753     -4.857246      7.515885
  C      -3.733601     -4.920402      7.254926
  S      -4.414098     -6.335040      6.623390
  C      -4.547908     -3.750277      7.642373
  O      -5.747930     -3.597563      7.453255
  C      -0.022924     -4.577200      6.231914
  C       0.691192     -4.403111      5.033223
  C       2.081154     -4.311852      5.045889
  C       2.790002     -4.380104      6.250497
  C       2.066540     -4.540465      7.424343
  F       2.738725     -4.608149      8.604930
  C       0.679723     -4.639114      7.445733
  H      -2.956553     -2.262926      3.422741
  H      -4.951136     -2.404596      2.113536
  H      -4.068869     -2.778779      0.604712
  H      -4.005472      1.278373      2.077802
  H      -1.975596     -2.637481     -0.197808
  H       0.260900     -1.982767     -1.007291
  H       2.035915     -1.267797      0.622413
  H      -0.712389     -1.961347      3.874124
  H      -6.850674     -4.735141      5.215907
  H      -6.493411     -3.899824      2.378764
  H      -8.178199     -3.799497      2.907531
  H      -5.567598     -1.420324      5.302243
  H      -8.026556     -6.383182      6.214100
  H      -9.944005     -7.974523      6.180443
  H     -11.078103     -8.525358      4.006177
  H      -8.388575     -5.894237      1.934932
  H      -2.006747     -3.145840      6.232198
  H      -1.909332     -5.813911      7.926409
  H      -2.020439     -4.047491      8.220986
  H      -3.959054     -2.978904      8.200489
  H       0.128797     -4.326518      4.102781
  H       2.629215     -4.180921      4.112171
  H       3.877320     -4.306645      6.286067
  H       0.174812     -4.771104      8.402418
  N      -2.250818     -3.524103      5.154845
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.664909683370
  N      -3.068070     -4.199709      2.692988
  C      -2.770004     -5.095881      1.598954
  C      -2.228578     -6.376074      2.202893
  N      -3.162229     -6.786997      3.288256
  C      -4.371328     -7.415783      2.677751
  C      -5.602035     -7.087595      3.487896
  N      -5.576865     -5.674148      3.829101
  Mo     -3.751478     -4.931282      4.471481
  N      -1.988338     -5.633982      5.185356
  C      -1.508012     -7.000536      5.091154
  C      -2.498891     -7.756108      4.209567
  H      -1.479408     -7.486014      6.086872
  H      -0.478100     -7.026808      4.688838
  H      -3.283490     -8.217359      4.820754
  H      -2.007015     -8.539546      3.608700
  H      -6.485463     -7.322616      2.875950
  H      -5.675501     -7.730084      4.391179
  H      -4.496065     -7.005921      1.667927
  H      -4.203972     -8.501121      2.594415
  H      -2.007551     -4.664951      0.932165
  H      -3.663562     -5.306852      0.973899
  H      -1.237160     -6.202370      2.638254
  H      -2.162165     -7.192680      1.464044
  C      -2.834804     -2.778580      2.466271
  C      -4.009103     -2.218139      1.571405
  C      -3.939498     -0.758535      1.280555
  S      -3.836017     -0.096028     -0.217355
  C      -3.963762      0.205283      2.437810
  O      -3.968877     -0.135494      3.607364
  C      -1.476527     -2.397322      1.898662
  C      -1.198791     -2.377155      0.522480
  C       0.057685     -1.988840      0.053001
  C       1.059746     -1.597919      0.943693
  C       0.759048     -1.606277      2.301143
  F       1.715699     -1.196515      3.180339
  C      -0.476690     -2.001199      2.797032
  C      -6.890245     -5.047698      4.146906
  C      -7.140377     -3.812887      3.248652
  C      -6.895589     -2.496538      3.933035
  S      -7.943045     -1.205474      3.787567
  C      -5.733009     -2.361303      4.742211
  O      -4.828646     -3.251876      4.854381
  C      -8.058031     -6.017622      4.092637
  C      -8.501420     -6.614330      5.279809
  C      -9.573407     -7.510012      5.273474
  C     -10.223773     -7.831219      4.080579
  C      -9.769728     -7.229553      2.911392
  F     -10.390897     -7.529064      1.737167
  C      -8.709313     -6.333941      2.890220
  C      -1.529334     -4.690007      6.163201
  C      -2.293394     -4.859830      7.496271
  C      -3.752522     -4.931134      7.227654
  S      -4.426544     -6.350422      6.599789
  C      -4.579457     -3.782178      7.652742
  O      -5.789977     -3.660111      7.516141
  C      -0.041262     -4.561657      6.216765
  C       0.674046     -4.371701      5.021527
  C       2.062632     -4.261519      5.039600
  C       2.768478     -4.324976      6.245761
  C       2.043987     -4.499752      7.416474
  F       2.713545     -4.563602      8.599007
  C       0.658615     -4.617225      7.432400
  H      -2.921249     -2.282693      3.436059
  H      -4.930707     -2.402972      2.143533
  H      -4.066112     -2.769350      0.624006
  H      -3.972587      1.275178      2.123244
  H      -1.976482     -2.631270     -0.198528
  H       0.255736     -1.973263     -1.020054
  H       2.043200     -1.274562      0.601716
  H      -0.680762     -1.995451      3.868691
  H      -6.838168     -4.716542      5.199756
  H      -6.491406     -3.899856      2.357927
  H      -8.175029     -3.797841      2.885943
  H      -5.573323     -1.425397      5.293869
  H      -7.997865     -6.365099      6.216082
  H      -9.912142     -7.960213      6.208034
  H     -11.066576     -8.521952      4.047686
  H      -8.405721     -5.891200      1.940093
  H      -2.060702     -3.116051      6.276838
  H      -1.931224     -5.812836      7.916522
  H      -2.046013     -4.047680      8.199763
  H      -3.987716     -3.005000      8.199096
  H       0.113195     -4.299690      4.090000
  H       2.613099     -4.120636      4.108990
  H       3.854489     -4.237377      6.284846
  H       0.151674     -4.760908      8.386159
  N      -2.246552     -3.549005      5.194212
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.680032033228
  N      -3.042573     -4.205926      2.690098
  C      -2.748661     -5.099375      1.594078
  C      -2.213708     -6.384726      2.195207
  N      -3.153409     -6.797897      3.274892
  C      -4.370733     -7.409922      2.663169
  C      -5.595096     -7.075338      3.480949
  N      -5.564498     -5.661168      3.814610
  Mo     -3.730236     -4.941729      4.463257
  N      -1.979749     -5.669512      5.173809
  C      -1.508632     -7.036588      5.082708
  C      -2.504104     -7.778799      4.192723
  H      -1.491487     -7.526331      6.076607
  H      -0.476000     -7.070549      4.687870
  H      -3.296688     -8.234237      4.797644
  H      -2.020071     -8.565681      3.590040
  H      -6.481671     -7.311618      2.873780
  H      -5.667533     -7.716027      4.385552
  H      -4.493353     -6.993444      1.655808
  H      -4.214127     -8.496198      2.571939
  H      -1.985357     -4.670125      0.926883
  H      -3.641965     -5.305379      0.967234
  H      -1.224778     -6.215384      2.637332
  H      -2.146266     -7.199698      1.454848
  C      -2.818843     -2.784035      2.472664
  C      -4.009123     -2.217307      1.598967
  C      -3.945074     -0.756600      1.319042
  S      -3.850801     -0.081055     -0.174368
  C      -3.964769      0.197800      2.483444
  O      -3.966941     -0.150758      3.650984
  C      -1.471815     -2.395698      1.885332
  C      -1.209828     -2.373662      0.506876
  C       0.039644     -1.979364      0.024789
  C       1.049015     -1.585262      0.905120
  C       0.764035     -1.596321      2.265764
  F       1.729348     -1.184037      3.133838
  C      -0.464610     -1.997029      2.774515
  C      -6.873518     -5.033232      4.140366
  C      -7.131220     -3.804036      3.239178
  C      -6.883311     -2.491153      3.925652
  S      -7.919948     -1.193188      3.783004
  C      -5.722419     -2.367981      4.743064
  O      -4.822350     -3.257491      4.852408
  C      -8.042033     -6.003939      4.105739
  C      -8.463650     -6.601573      5.300021
  C      -9.532659     -7.500144      5.311808
  C     -10.201793     -7.823516      4.130269
  C      -9.769674     -7.220589      2.953645
  F     -10.409610     -7.521717      1.790203
  C      -8.712773     -6.321525      2.914666
  C      -1.537921     -4.706502      6.142249
  C      -2.326864     -4.854815      7.465420
  C      -3.779676     -4.944536      7.169560
  S      -4.430902     -6.380935      6.558075
  C      -4.626311     -3.796328      7.558402
  O      -5.836702     -3.694145      7.406605
  C      -0.051224     -4.566010      6.218628
  C       0.683056     -4.382438      5.034608
  C       2.070324     -4.264629      5.075358
  C       2.756123     -4.315453      6.293050
  C       2.013547     -4.485773      7.452700
  F       2.663860     -4.538433      8.646684
  C       0.628698     -4.609775      7.445754
  H      -2.890027     -2.297643      3.448466
  H      -4.920871     -2.409598      2.183366
  H      -4.079846     -2.762239      0.648948
  H      -3.972315      1.269373      2.174668
  H      -1.994275     -2.631933     -0.204906
  H       0.226623     -1.961863     -1.050030
  H       2.027252     -1.257571      0.553019
  H      -0.658486     -1.995968      3.848128
  H      -6.811148     -4.696621      5.190919
  H      -6.485362     -3.891295      2.346209
  H      -8.166449     -3.790217      2.878268
  H      -5.568987     -1.436167      5.304945
  H      -7.944592     -6.351229      6.227296
  H      -9.854386     -7.950919      6.251873
  H     -11.042849     -8.516632      4.111610
  H      -8.426930     -5.877498      1.959872
  H      -2.090700     -3.087031      6.310325
  H      -1.968126     -5.795737      7.916170
  H      -2.096973     -4.029119      8.158664
  H      -4.043918     -2.985932      8.064489
  H       0.137363     -4.322089      4.093622
  H       2.636313     -4.128061      4.153733
  H       3.840760     -4.222312      6.349264
  H       0.105563     -4.749868      8.391095
  N      -2.243007     -3.571427      5.245505
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.691327556221
  N      -3.027970     -4.205419      2.679793
  C      -2.740993     -5.096376      1.580976
  C      -2.207597     -6.384715      2.178551
  N      -3.147654     -6.799994      3.256911
  C      -4.371393     -7.402106      2.647539
  C      -5.589837     -7.064030      3.473313
  N      -5.556584     -5.648797      3.799164
  Mo     -3.715995     -4.944308      4.449887
  N      -1.975676     -5.688449      5.161398
  C      -1.507934     -7.054099      5.069181
  C      -2.504438     -7.787720      4.171109
  H      -1.498717     -7.549114      6.060534
  H      -0.473017     -7.090154      4.680357
  H      -3.301082     -8.241861      4.771363
  H      -2.023951     -8.574926      3.566163
  H      -6.479982     -7.303832      2.872530
  H      -5.657702     -7.701728      4.380308
  H      -4.495342     -6.981449      1.642142
  H      -4.221617     -8.488843      2.550763
  H      -1.979045     -4.668419      0.911397
  H      -3.636236     -5.298493      0.955799
  H      -1.219447     -6.217221      2.622814
  H      -2.140177     -7.198340      1.436857
  C      -2.802017     -2.784177      2.472001
  C      -4.002250     -2.197552      1.623054
  C      -3.923395     -0.737364      1.348861
  S      -3.832613     -0.055812     -0.142498
  C      -3.917205      0.211459      2.517377
  O      -3.912205     -0.141900      3.683622
  C      -1.462371     -2.405345      1.863714
  C      -1.222809     -2.370719      0.481909
  C       0.024124     -1.987901     -0.015250
  C       1.052898     -1.619710      0.853444
  C       0.790444     -1.643923      2.218343
  F       1.776605     -1.258373      3.074933
  C      -0.435850     -2.032363      2.741957
  C      -6.862740     -5.022518      4.134643
  C      -7.130516     -3.797950      3.231875
  C      -6.879921     -2.486957      3.918861
  S      -7.908746     -1.184052      3.777937
  C      -5.719065     -2.371493      4.740093
  O      -4.820741     -3.259867      4.845364
  C      -8.029167     -5.996524      4.118141
  C      -8.428221     -6.597023      5.318535
  C      -9.492079     -7.500932      5.346964
  C     -10.178466     -7.827019      4.176302
  C      -9.768833     -7.221065      2.993348
  F     -10.425926     -7.524633      1.840272
  C      -8.717590     -6.316310      2.937973
  C      -1.554986     -4.715444      6.129339
  C      -2.363129     -4.870575      7.442599
  C      -3.811638     -4.973023      7.126861
  S      -4.445405     -6.414295      6.509230
  C      -4.677491     -3.845476      7.535205
  O      -5.894231     -3.778022      7.419936
  C      -0.070942     -4.553490      6.227060
  C       0.676304     -4.359044      5.053426
  C       2.060738     -4.220869      5.112739
  C       2.730893     -4.263254      6.339161
  C       1.975720     -4.446072      7.488674
  F       2.611029     -4.491787      8.691100
  C       0.592949     -4.589589      7.462873
  H      -2.850655     -2.307298      3.453815
  H      -4.904612     -2.382068      2.223476
  H      -4.097572     -2.737571      0.672466
  H      -3.906957      1.283988      2.212245
  H      -2.022444     -2.609555     -0.219420
  H       0.194337     -1.959456     -1.092464
  H       2.030041     -1.302168      0.489660
  H      -0.612769     -2.044697      3.818511
  H      -6.790524     -4.681565      5.183064
  H      -6.489161     -3.884392      2.335599
  H      -8.167207     -3.786716      2.875279
  H      -5.570028     -1.443168      5.309675
  H      -7.894846     -6.345192      6.237084
  H      -9.796212     -7.953833      6.291688
  H     -11.015997     -8.524403      4.170746
  H      -8.449736     -5.870048      1.979191
  H      -2.142790     -3.076754      6.331118
  H      -2.004937     -5.807394      7.903167
  H      -2.148975     -4.044035      8.139669
  H      -4.105046     -3.028109      8.041046
  H       0.142279     -4.306156      4.105461
  H       2.636900     -4.074495      4.199152
  H       3.813113     -4.154610      6.409715
  H       0.058631     -4.738746      8.400415
  N      -2.248386     -3.578631      5.281452
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.701213379993
  N      -3.008112     -4.205693      2.667547
  C      -2.731694     -5.094328      1.565370
  C      -2.197350     -6.384794      2.158683
  N      -3.135703     -6.800816      3.237643
  C      -4.366784     -7.391772      2.631711
  C      -5.578561     -7.048796      3.465933
  N      -5.539983     -5.632972      3.786050
  Mo     -3.691759     -4.945512      4.436724
  N      -1.963509     -5.707619      5.150983
  C      -1.500061     -7.072156      5.054573
  C      -2.497443     -7.795711      4.146981
  H      -1.499376     -7.574419      6.042246
  H      -0.462790     -7.110131      4.672136
  H      -3.297570     -8.249543      4.742452
  H      -2.020240     -8.582205      3.538725
  H      -6.472882     -7.289812      2.871709
  H      -5.642550     -7.684071      4.374778
  H      -4.492144     -6.966464      1.628549
  H      -4.225448     -8.479053      2.529045
  H      -1.973793     -4.667684      0.890444
  H      -3.631242     -5.293242      0.945676
  H      -1.208918     -6.218755      2.602618
  H      -2.131434     -7.197211      1.415707
  C      -2.787441     -2.784898      2.465735
  C      -4.005874     -2.183476      1.651698
  C      -3.927731     -0.720983      1.394962
  S      -3.852397     -0.019459     -0.088363
  C      -3.909833      0.211551      2.575674
  O      -3.906307     -0.157422      3.737182
  C      -1.460247     -2.415874      1.826420
  C      -1.252646     -2.370802      0.440236
  C      -0.011203     -2.003602     -0.081368
  C       1.043896     -1.664728      0.767189
  C       0.813659     -1.701077      2.137506
  F       1.828035     -1.348087      2.974756
  C      -0.407490     -2.071703      2.685026
  C      -6.842113     -5.005717      4.131297
  C      -7.115874     -3.783378      3.228584
  C      -6.859587     -2.475182      3.917274
  S      -7.876805     -1.164284      3.777127
  C      -5.698426     -2.370142      4.741544
  O      -4.803695     -3.259891      4.841190
  C      -8.008439     -5.980132      4.130306
  C      -8.386598     -6.585022      5.335042
  C      -9.446974     -7.492041      5.377667
  C     -10.150715     -7.816904      4.217208
  C      -9.762000     -7.206275      3.029786
  F     -10.436236     -7.508578      1.886426
  C      -8.714683     -6.298044      2.960423
  C      -1.568448     -4.731625      6.126187
  C      -2.401781     -4.900809      7.425000
  C      -3.844137     -5.011481      7.080249
  S      -4.462014     -6.453587      6.450078
  C      -4.726249     -3.896733      7.489695
  O      -5.942733     -3.842976      7.366076
  C      -0.088483     -4.547499      6.255388
  C       0.677644     -4.339069      5.096946
  C       2.057403     -4.175149      5.182688
  C       2.704591     -4.208291      6.421436
  C       1.931164     -4.408056      7.555972
  F       2.544287     -4.446005      8.770165
  C       0.551793     -4.575581      7.503359
  H      -2.807785     -2.316823      3.452803
  H      -4.893917     -2.373147      2.270769
  H      -4.125391     -2.712239      0.697632
  H      -3.903858      1.287830      2.284340
  H      -2.072222     -2.589433     -0.244074
  H       0.134818     -1.965832     -1.161642
  H       2.018133     -1.361608      0.384376
  H      -0.559626     -2.096248      3.765168
  H      -6.760602     -4.662329      5.178009
  H      -6.478489     -3.869220      2.329420
  H      -8.153761     -3.771654      2.875721
  H      -5.550439     -1.445754      5.318599
  H      -7.838582     -6.334972      6.245234
  H      -9.734661     -7.948493      6.325613
  H     -10.985910     -8.516810      4.222870
  H      -8.463494     -5.848281      1.998988
  H      -2.197405     -3.081957      6.349360
  H      -2.048051     -5.835602      7.893700
  H      -2.206974     -4.075898      8.129357
  H      -4.162623     -3.061699      7.975850
  H       0.161056     -4.294474      4.139154
  H       2.647482     -4.014374      4.280663
  H       3.782913     -4.079972      6.512797
  H       0.001734     -4.736183      8.429655
  N      -2.243093     -3.587487      5.316227
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.708814419240
  N      -3.004369     -4.195961      2.654844
  C      -2.736078     -5.081463      1.549155
  C      -2.194176     -6.371756      2.136927
  N      -3.126756     -6.792197      3.218220
  C      -4.362647     -7.377605      2.616535
  C      -5.568917     -7.035467      3.459040
  N      -5.529981     -5.619737      3.777420
  Mo     -3.675837     -4.939638      4.425684
  N      -1.952071     -5.711445      5.137740
  C      -1.490325     -7.074398      5.035921
  C      -2.487405     -7.791499      4.121403
  H      -1.493826     -7.583488      6.020055
  H      -0.451721     -7.111508      4.656929
  H      -3.287768     -8.248266      4.713947
  H      -2.011155     -8.575091      3.508789
  H      -6.466499     -7.279064      2.870665
  H      -5.626983     -7.670543      4.368301
  H      -4.491759     -6.947878      1.615848
  H      -4.224946     -8.464754      2.507811
  H      -1.984667     -4.652894      0.868301
  H      -3.639917     -5.280577      0.936029
  H      -1.205061     -6.203289      2.578316
  H      -2.128000     -7.182407      1.392140
  C      -2.782576     -2.775937      2.458911
  C      -4.010035     -2.153994      1.673154
  C      -3.915256     -0.692609      1.419739
  S      -3.847799      0.013403     -0.062065
  C      -3.868176      0.234800      2.603280
  O      -3.848890     -0.138919      3.763109
  C      -1.463261     -2.425791      1.794251
  C      -1.283630     -2.365685      0.405138
  C      -0.043024     -2.026342     -0.136706
  C       1.039473     -1.734467      0.694511
  C       0.837502     -1.787338      2.068666
  F       1.881360     -1.485270      2.889380
  C      -0.383406     -2.127053      2.635938
  C      -6.831012     -4.997089      4.132996
  C      -7.114908     -3.775812      3.233049
  C      -6.857924     -2.469914      3.924874
  S      -7.869573     -1.155423      3.787157
  C      -5.695254     -2.369786      4.749502
  O      -4.799805     -3.257214      4.841731
  C      -7.993585     -5.976058      4.143449
  C      -8.351513     -6.588460      5.350446
  C      -9.405579     -7.501959      5.403387
  C     -10.123199     -7.825876      4.251300
  C      -9.754854     -7.207369      3.061607
  F     -10.442806     -7.508707      1.926216
  C      -8.714233     -6.292368      2.982085
  C      -1.577834     -4.736639      6.120650
  C      -2.433266     -4.923474      7.405955
  C      -3.871462     -5.044092      7.038161
  S      -4.475303     -6.486513      6.395089
  C      -4.769446     -3.946372      7.459852
  O      -5.988626     -3.918488      7.356579
  C      -0.101711     -4.538613      6.281035
  C       0.683280     -4.318159      5.137899
  C       2.057834     -4.131705      5.249699
  C       2.681907     -4.157931      6.500320
  C       1.890525     -4.373727      7.619597
  F       2.481291     -4.405949      8.845016
  C       0.514963     -4.561747      7.540575
  H      -2.776491     -2.314927      3.449827
  H      -4.886319     -2.333564      2.310814
  H      -4.158039     -2.678224      0.720620
  H      -3.837094      1.311438      2.315146
  H      -2.123206     -2.551258     -0.264285
  H       0.081932     -1.975685     -1.218977
  H       2.014705     -1.456244      0.295963
  H      -0.513917     -2.166567      3.718540
  H      -6.742682     -4.653530      5.178822
  H      -6.481420     -3.857095      2.330652
  H      -8.154193     -3.766826      2.884350
  H      -5.550806     -1.449154      5.333929
  H      -7.791652     -6.339841      6.253654
  H      -9.677374     -7.964449      6.352983
  H     -10.953809     -8.530959      4.265155
  H      -8.479047     -5.836806      2.019459
  H      -2.237889     -3.078303      6.354308
  H      -2.080856     -5.856776      7.878907
  H      -2.257256     -4.101443      8.118384
  H      -4.216733     -3.106634      7.950281
  H       0.184406     -4.280031      4.170630
  H       2.661135     -3.956273      4.359311
  H       3.755963     -4.012252      6.612370
  H      -0.050622     -4.732476      8.455541
  N      -2.252842     -3.584975      5.348698
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.716467755648
  N      -2.993370     -4.194577      2.641814
  C      -2.737432     -5.078020      1.532039
  C      -2.186629     -6.368185      2.113458
  N      -3.112256     -6.791149      3.198750
  C      -4.355371     -7.365806      2.601343
  C      -5.554703     -7.019315      3.451878
  N      -5.507335     -5.604339      3.772397
  Mo     -3.644014     -4.940661      4.415973
  N      -1.932264     -5.726583      5.124095
  C      -1.474612     -7.088644      5.017233
  C      -2.472372     -7.797074      4.094168
  H      -1.484102     -7.604894      5.997461
  H      -0.434464     -7.126610      4.642646
  H      -3.272907     -8.256569      4.683782
  H      -1.998226     -8.577490      3.476108
  H      -6.456654     -7.259502      2.868648
  H      -5.610748     -7.655398      4.360254
  H      -4.486325     -6.930259      1.603638
  H      -4.226811     -8.453296      2.485496
  H      -1.995564     -4.648189      0.841810
  H      -3.648249     -5.277355      0.929842
  H      -1.195933     -6.197203      2.550260
  H      -2.121674     -7.177144      1.366867
  C      -2.781169     -2.773799      2.446884
  C      -4.024281     -2.142699      1.693391
  C      -3.929393     -0.680130      1.450980
  S      -3.872240      0.039027     -0.025336
  C      -3.871343      0.234970      2.642254
  O      -3.859358     -0.150358      3.798551
  C      -1.474868     -2.435701      1.751673
  C      -1.326361     -2.366543      0.359756
  C      -0.090136     -2.052923     -0.207116
  C       1.018864     -1.800138      0.601684
  C       0.847776     -1.862989      1.979601
  F       1.919552     -1.604419      2.778914
  C      -0.369329     -2.172369      2.571207
  C      -6.804364     -4.979058      4.137630
  C      -7.088777     -3.755099      3.242358
  C      -6.823930     -2.453791      3.939874
  S      -7.818637     -1.127572      3.800915
  C      -5.658760     -2.365933      4.764795
  O      -4.767627     -3.257386      4.846748
  C      -7.969241     -5.955425      4.155084
  C      -8.313047     -6.575975      5.361975
  C      -9.366625     -7.489456      5.420848
  C     -10.097934     -7.805105      4.275124
  C      -9.743918     -7.178097      3.085686
  F     -10.445146     -7.471436      1.956342
  C      -8.704125     -6.262658      3.000355
  C      -1.586252     -4.751281      6.119223
  C      -2.462254     -4.969449      7.389777
  C      -3.895433     -5.094179      6.995208
  S      -4.492127     -6.529661      6.330391
  C      -4.806087     -4.012324      7.430514
  O      -6.026028     -4.000071      7.332814
  C      -0.115376     -4.531665      6.317690
  C       0.692725     -4.299837      5.193527
  C       2.058836     -4.079365      5.337163
  C       2.653030     -4.088141      6.602481
  C       1.840159     -4.321854      7.702755
  F       2.401646     -4.338821      8.942278
  C       0.471239     -4.541018      7.591118
  H      -2.748891     -2.317417      3.439723
  H      -4.885679     -2.324742      2.349461
  H      -4.195873     -2.659883      0.741035
  H      -3.845821      1.314425      2.365083
  H      -2.185127     -2.527277     -0.291182
  H       0.011601     -1.994660     -1.291266
  H       1.992157     -1.545599      0.183473
  H      -0.476906     -2.218211      3.656020
  H      -6.709952     -4.637713      5.183169
  H      -6.457791     -3.833703      2.337890
  H      -8.128593     -3.741880      2.895670
  H      -5.511735     -1.449888      5.356235
  H      -7.741693     -6.334573      6.259593
  H      -9.627254     -7.958511      6.370181
  H     -10.928264     -8.510194      4.293804
  H      -8.480281     -5.800676      2.038272
  H      -2.301594     -3.087079      6.360507
  H      -2.113048     -5.904331      7.861934
  H      -2.306524     -4.155106      8.115324
  H      -4.262271     -3.164566      7.916820
  H       0.217987     -4.278432      4.214020
  H       2.677423     -3.887227      4.460877
  H       3.720010     -3.915916      6.740044
  H      -0.112696     -4.721696      8.492360
  N      -2.231619     -3.602585      5.376516
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.723954398797
  N      -2.998965     -4.180396      2.626280
  C      -2.747938     -5.063242      1.515460
  C      -2.187698     -6.351403      2.092487
  N      -3.106909     -6.781192      3.179897
  C      -4.355331     -7.348038      2.585971
  C      -5.548802     -7.002667      3.443654
  N      -5.497724     -5.589485      3.769723
  Mo     -3.624829     -4.930585      4.406412
  N      -1.915776     -5.732937      5.104890
  C      -1.467846     -7.095316      4.994419
  C      -2.465558     -7.793679      4.065190
  H      -1.482202     -7.617635      5.971255
  H      -0.427144     -7.137091      4.621737
  H      -3.265729     -8.256453      4.652000
  H      -1.993283     -8.570000      3.440736
  H      -6.453757     -7.241147      2.864253
  H      -5.601999     -7.642502      4.349175
  H      -4.488499     -6.905756      1.591843
  H      -4.232811     -8.435273      2.461534
  H      -2.014418     -4.630960      0.818009
  H      -3.662625     -5.265461      0.920554
  H      -1.197665     -6.174036      2.528360
  H      -2.118103     -7.158396      1.344279
  C      -2.788169     -2.758869      2.429691
  C      -4.030160     -2.119286      1.681621
  C      -3.924105     -0.658161      1.440753
  S      -3.845368      0.063422     -0.033610
  C      -3.875628      0.253180      2.634429
  O      -3.889261     -0.135846      3.789424
  C      -1.481660     -2.435623      1.726393
  C      -1.343805     -2.360216      0.334149
  C      -0.103969     -2.079756     -0.241677
  C       1.019899     -1.870674      0.558242
  C       0.860282     -1.941011      1.936913
  F       1.948748     -1.729381      2.727077
  C      -0.361307     -2.212720      2.537825
  C      -6.794022     -4.967223      4.143147
  C      -7.084630     -3.744022      3.250085
  C      -6.818957     -2.444018      3.949999
  S      -7.799729     -1.109602      3.802075
  C      -5.652432     -2.360479      4.776573
  O      -4.760637     -3.249419      4.850212
  C      -7.956807     -5.946161      4.170998
  C      -8.281664     -6.574480      5.379042
  C      -9.330104     -7.492874      5.446817
  C     -10.075295     -7.805728      4.309373
  C      -9.740769     -7.170148      3.119083
  F     -10.455650     -7.460683      1.997540
  C      -8.706646     -6.249217      3.024985
  C      -1.584569     -4.765637      6.108859
  C      -2.467986     -5.021980      7.370652
  C      -3.901933     -5.139557      6.962796
  S      -4.504873     -6.561313      6.272921
  C      -4.815654     -4.079712      7.444524
  O      -6.037333     -4.078524      7.371730
  C      -0.117180     -4.531014      6.339398
  C       0.712636     -4.293939      5.232606
  C       2.069969     -4.042852      5.405549
  C       2.634877     -4.030930      6.683958
  C       1.802307     -4.276514      7.766445
  F       2.335375     -4.275511      9.018627
  C       0.441071     -4.523976      7.625044
  H      -2.747394     -2.302783      3.423526
  H      -4.888445     -2.295235      2.342129
  H      -4.210879     -2.636139      0.730733
  H      -3.838842      1.333171      2.360962
  H      -2.212593     -2.494068     -0.309446
  H      -0.010233     -2.015961     -1.326143
  H       1.997204     -1.645302      0.132891
  H      -0.460860     -2.261560      3.623026
  H      -6.695630     -4.624944      5.187261
  H      -6.454899     -3.818232      2.344214
  H      -8.124637     -3.732847      2.904041
  H      -5.509320     -1.447232      5.373958
  H      -7.698654     -6.335637      6.269537
  H      -9.575954     -7.968131      6.396939
  H     -10.901826     -8.514951      4.335223
  H      -8.498030     -5.781070      2.062569
  H      -2.358454     -3.092454      6.352490
  H      -2.122648     -5.963855      7.831417
  H      -2.322094     -4.222152      8.113941
  H      -4.269830     -3.221046      7.909167
  H       0.261962     -4.292802      4.241628
  H       2.703058     -3.839167      4.542619
  H       3.694311     -3.834496      6.844786
  H      -0.159992     -4.710202      8.513687
  N      -2.249355     -3.597229      5.417095
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.728752684513
  N      -3.014948     -4.166054      2.616654
  C      -2.765828     -5.044110      1.500575
  C      -2.196168     -6.331187      2.069195
  N      -3.106795     -6.773220      3.158659
  C      -4.357490     -7.336437      2.564733
  C      -5.548957     -6.996226      3.426019
  N      -5.495668     -5.585563      3.767373
  Mo     -3.617218     -4.928843      4.396723
  N      -1.911866     -5.732509      5.083254
  C      -1.463902     -7.092767      4.971945
  C      -2.455837     -7.788942      4.033905
  H      -1.480179     -7.619073      5.946513
  H      -0.422063     -7.131534      4.602022
  H      -3.251754     -8.262115      4.617550
  H      -1.978634     -8.556763      3.402795
  H      -6.455365     -7.229772      2.846643
  H      -5.601312     -7.644442      4.325199
  H      -4.492473     -6.886418      1.574559
  H      -4.237699     -8.422904      2.430712
  H      -2.038505     -4.606623      0.799928
  H      -3.683531     -5.245980      0.910393
  H      -1.206946     -6.146174      2.503958
  H      -2.120140     -7.133499      1.316535
  C      -2.789915     -2.744242      2.424594
  C      -4.023949     -2.081613      1.684894
  C      -3.887663     -0.622942      1.443621
  S      -3.795875      0.097370     -0.031139
  C      -3.818139      0.284694      2.637173
  O      -3.815680     -0.108318      3.791280
  C      -1.479380     -2.444855      1.715651
  C      -1.350641     -2.361284      0.323005
  C      -0.106585     -2.118516     -0.261279
  C       1.031234     -1.959370      0.530268
  C       0.881745     -2.039873      1.909591
  F       1.985315     -1.882484      2.691294
  C      -0.344187     -2.271191      2.519011
  C      -6.791731     -4.969190      4.154835
  C      -7.090999     -3.741972      3.270715
  C      -6.822905     -2.445076      3.977119
  S      -7.791278     -1.102752      3.825894
  C      -5.651545     -2.366669      4.800821
  O      -4.757549     -3.255602      4.859414
  C      -7.951683     -5.951504      4.190520
  C      -8.257525     -6.589853      5.398489
  C      -9.301233     -7.513315      5.473278
  C     -10.060435     -7.821115      4.343401
  C      -9.745094     -7.174926      3.153566
  F     -10.473513     -7.460579      2.039317
  C      -8.716196     -6.248544      3.052573
  C      -1.598579     -4.760556      6.095255
  C      -2.478782     -5.061021      7.353168
  C      -3.912327     -5.184305      6.935137
  S      -4.510517     -6.598864      6.225923
  C      -4.834425     -4.133835      7.421897
  O      -6.057138     -4.150423      7.366890
  C      -0.132891     -4.509530      6.349702
  C       0.710003     -4.265882      5.254635
  C       2.059239     -3.985001      5.445996
  C       2.604153     -3.952540      6.732937
  C       1.760019     -4.209647      7.803721
  F       2.272908     -4.190208      9.064460
  C       0.406284     -4.486241      7.642853
  H      -2.736653     -2.293105      3.420866
  H      -4.879592     -2.239437      2.353004
  H      -4.223007     -2.596333      0.736520
  H      -3.730802      1.362406      2.366634
  H      -2.228655     -2.462193     -0.314199
  H      -0.020042     -2.047334     -1.345995
  H       2.012685     -1.766459      0.098217
  H      -0.434821     -2.327009      3.604497
  H      -6.687900     -4.630754      5.198970
  H      -6.464899     -3.807417      2.361470
  H      -8.132311     -3.731925      2.928698
  H      -5.509621     -1.457588      5.404767
  H      -7.663376     -6.354677      6.282612
  H      -9.532492     -7.996498      6.423205
  H     -10.883389     -8.534461      4.375001
  H      -8.522561     -5.772873      2.090606
  H      -2.440345     -3.081942      6.337068
  H      -2.127861     -6.004279      7.805870
  H      -2.348096     -4.270181      8.108816
  H      -4.297123     -3.270327      7.887950
  H       0.276870     -4.282863      4.255723
  H       2.700086     -3.771281      4.591110
  H       3.656585     -3.732163      6.908722
  H      -0.204272     -4.678568      8.523764
  N      -2.252449     -3.608243      5.430421
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.731427074718
  N      -3.011016     -4.165474      2.612738
  C      -2.759372     -5.045781      1.498130
  C      -2.191589     -6.331677      2.068692
  N      -3.103553     -6.775259      3.156973
  C      -4.355256     -7.334229      2.560399
  C      -5.547630     -6.990715      3.418270
  N      -5.488775     -5.581148      3.766146
  Mo     -3.607492     -4.927934      4.393355
  N      -1.905751     -5.737372      5.077737
  C      -1.465184     -7.099046      4.973560
  C      -2.453249     -7.792569      4.030762
  H      -1.487163     -7.622877      5.949202
  H      -0.422185     -7.143102      4.607494
  H      -3.250022     -8.267053      4.611835
  H      -1.974090     -8.558852      3.399433
  H      -6.453609     -7.218807      2.835992
  H      -5.605437     -7.641871      4.314710
  H      -4.486329     -6.882141      1.570769
  H      -4.240145     -8.420920      2.424394
  H      -2.032123     -4.609718      0.796725
  H      -3.677007     -5.247602      0.908081
  H      -1.204521     -6.143163      2.506943
  H      -2.110170     -7.133796      1.316431
  C      -2.795742     -2.741410      2.413071
  C      -4.034318     -2.094335      1.668066
  C      -3.912962     -0.634083      1.428173
  S      -3.813902      0.087993     -0.045547
  C      -3.867419      0.271989      2.622654
  O      -3.888066     -0.122479      3.776303
  C      -1.486461     -2.431641      1.704498
  C      -1.360858     -2.358353      0.310922
  C      -0.120887     -2.108479     -0.278426
  C       1.016670     -1.931793      0.508805
  C       0.871092     -2.002117      1.888948
  F       1.975458     -1.827976      2.665147
  C      -0.351348     -2.240107      2.503884
  C      -6.783064     -4.960783      4.153893
  C      -7.077422     -3.733765      3.267861
  C      -6.804841     -2.435806      3.971867
  S      -7.758850     -1.085238      3.805992
  C      -5.634202     -2.360638      4.798532
  O      -4.742991     -3.252699      4.855779
  C      -7.946180     -5.939363      4.194055
  C      -8.248801     -6.576685      5.403426
  C      -9.294363     -7.497671      5.482196
  C     -10.058595     -7.803924      4.355233
  C      -9.746617     -7.158450      3.164218
  F     -10.479762     -7.442691      2.052673
  C      -8.715999     -6.234324      3.059233
  C      -1.592720     -4.764535      6.091216
  C      -2.468963     -5.080113      7.350091
  C      -3.903826     -5.198672      6.931588
  S      -4.504990     -6.608436      6.215135
  C      -4.826358     -4.154981      7.431197
  O      -6.049878     -4.185597      7.403635
  C      -0.124995     -4.521653      6.361286
  C       0.736850     -4.304604      5.275812
  C       2.085283     -4.028979      5.483686
  C       2.610123     -3.976013      6.778078
  C       1.747851     -4.209551      7.839154
  F       2.240510     -4.171649      9.107644
  C       0.395488     -4.481425      7.661420
  H      -2.748766     -2.285518      3.407902
  H      -4.890025     -2.261199      2.333973
  H      -4.224452     -2.612689      0.719941
  H      -3.800603      1.351996      2.355971
  H      -2.238822     -2.474680     -0.323595
  H      -0.037612     -2.045596     -1.363880
  H       1.995272     -1.733145      0.072952
  H      -0.438441     -2.285289      3.589941
  H      -6.678588     -4.620043      5.196824
  H      -6.449605     -3.801377      2.359875
  H      -8.117851     -3.721335      2.923391
  H      -5.491270     -1.450933      5.401301
  H      -7.650813     -6.342454      6.285101
  H      -9.523230     -7.980046      6.433085
  H     -10.882896     -8.515538      4.390069
  H      -8.524997     -5.759595      2.096317
  H      -2.461034     -3.074398      6.318351
  H      -2.120427     -6.025350      7.799493
  H      -2.339380     -4.293375      8.110082
  H      -4.290514     -3.292602      7.901142
  H       0.321356     -4.340270      4.269904
  H       2.741171     -3.835228      4.635978
  H       3.661017     -3.758888      6.966456
  H      -0.229153     -4.655532      8.536139
  N      -2.247393     -3.613200      5.433760
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.734850824534
  N      -3.027674     -4.149483      2.610890
  C      -2.773310     -5.026733      1.493018
  C      -2.202905     -6.310721      2.059374
  N      -3.108924     -6.766639      3.148084
  C      -4.358885     -7.329681      2.550040
  C      -5.554267     -6.991884      3.404421
  N      -5.497588     -5.583839      3.763273
  Mo     -3.616534     -4.921066      4.388494
  N      -1.910588     -5.725539      5.064316
  C      -1.467498     -7.085069      4.963280
  C      -2.445322     -7.782383      4.013594
  H      -1.489868     -7.608711      5.938933
  H      -0.423228     -7.125317      4.599816
  H      -3.236004     -8.270920      4.591128
  H      -1.956362     -8.537974      3.377017
  H      -6.458845     -7.217453      2.818771
  H      -5.613817     -7.649039      4.296210
  H      -4.490049     -6.875074      1.561597
  H      -4.241068     -8.415658      2.410493
  H      -2.046405     -4.588598      0.792688
  H      -3.691285     -5.225561      0.902372
  H      -1.218647     -6.113658      2.500594
  H      -2.111528     -7.109072      1.304122
  C      -2.789623     -2.726525      2.417136
  C      -4.018455     -2.051786      1.682242
  C      -3.867232     -0.592656      1.449868
  S      -3.754079      0.135667     -0.019962
  C      -3.797512      0.303236      2.649558
  O      -3.834764     -0.099098      3.800350
  C      -1.474401     -2.442722      1.706467
  C      -1.356937     -2.356647      0.312637
  C      -0.114077     -2.140798     -0.284341
  C       1.035361     -2.014160      0.495226
  C       0.898851     -2.098941      1.875581
  F       2.015914     -1.978888      2.643732
  C      -0.326282     -2.301844      2.498279
  C      -6.794040     -4.969632      4.155471
  C      -7.093433     -3.742476      3.271399
  C      -6.824050     -2.442497      3.974833
  S      -7.769967     -1.088236      3.794320
  C      -5.654928     -2.365030      4.805705
  O      -4.759090     -3.254193      4.857265
  C      -7.953075     -5.953068      4.200778
  C      -8.243707     -6.595835      5.410518
  C      -9.284199     -7.522389      5.493417
  C     -10.055042     -7.828902      4.370731
  C      -9.755071     -7.177719      3.179759
  F     -10.494610     -7.462135      2.072303
  C      -8.729824     -6.247840      3.070602
  C      -1.604597     -4.754399      6.083826
  C      -2.465065     -5.104218      7.346969
  C      -3.902671     -5.225217      6.933296
  S      -4.499556     -6.628343      6.201658
  C      -4.829735     -4.191651      7.445459
  O      -6.053322     -4.228938      7.422819
  C      -0.135755     -4.501068      6.360731
  C       0.727221     -4.284816      5.276194
  C       2.071710     -3.989687      5.484827
  C       2.591897     -3.916710      6.780223
  C       1.728812     -4.150773      7.840658
  F       2.216200     -4.093751      9.110664
  C       0.380560     -4.441806      7.661543
  H      -2.730332     -2.277972      3.415344
  H      -4.872578     -2.203531      2.354167
  H      -4.225804     -2.562726      0.733745
  H      -3.718112      1.384727      2.392525
  H      -2.243102     -2.437254     -0.316156
  H      -0.037728     -2.066653     -1.369772
  H       2.017044     -1.844596      0.053608
  H      -0.403689     -2.360299      3.584510
  H      -6.689414     -4.627803      5.197614
  H      -6.464387     -3.804938      2.363701
  H      -8.133517     -3.734362      2.925592
  H      -5.518031     -1.456058      5.410748
  H      -7.640743     -6.360837      6.288692
  H      -9.504100     -8.008939      6.444496
  H     -10.875434     -8.545109      4.409053
  H      -8.548184     -5.769387      2.107534
  H      -2.537707     -3.062299      6.287782
  H      -2.109158     -6.050539      7.786480
  H      -2.341447     -4.323636      8.114389
  H      -4.299084     -3.314210      7.893730
  H       0.317139     -4.335993      4.268089
  H       2.727276     -3.795528      4.636709
  H       3.639387     -3.683768      6.969559
  H      -0.243508     -4.614912      8.536907
  N      -2.270398     -3.605242      5.436323
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.738231522236
  N      -3.030587     -4.142142      2.608911
  C      -2.775966     -5.022253      1.490504
  C      -2.204129     -6.303021      2.057199
  N      -3.105738     -6.767015      3.147620
  C      -4.353685     -7.334945      2.548571
  C      -5.554687     -6.994423      3.393581
  N      -5.494956     -5.586745      3.758194
  Mo     -3.614881     -4.917516      4.382881
  N      -1.908137     -5.715166      5.057115
  C      -1.466458     -7.074552      4.968869
  C      -2.429277     -7.778225      4.008964
  H      -1.496039     -7.592107      5.947351
  H      -0.419023     -7.116126      4.613949
  H      -3.214614     -8.282217      4.580630
  H      -1.926486     -8.522330      3.369926
  H      -6.457024     -7.215146      2.802503
  H      -5.621901     -7.652882      4.283838
  H      -4.481079     -6.883424      1.558038
  H      -4.235315     -8.421207      2.412489
  H      -2.050656     -4.586207      0.787811
  H      -3.696465     -5.219179      0.903019
  H      -1.222895     -6.095612      2.501181
  H      -2.102151     -7.099937      1.301699
  C      -2.788261     -2.717715      2.412909
  C      -4.022331     -2.041643      1.690704
  C      -3.878109     -0.578053      1.479394
  S      -3.772883      0.173352      0.020441
  C      -3.825746      0.298048      2.692648
  O      -3.835575     -0.127520      3.836035
  C      -1.475486     -2.436002      1.695486
  C      -1.372782     -2.345556      0.300330
  C      -0.135734     -2.136445     -0.310889
  C       1.023612     -2.022131      0.455548
  C       0.902413     -2.111621      1.837097
  F       2.030082     -2.006446      2.591426
  C      -0.317146     -2.306903      2.474009
  C      -6.790988     -4.969839      4.148467
  C      -7.085032     -3.744191      3.259956
  C      -6.812769     -2.439707      3.956003
  S      -7.739830     -1.076201      3.747085
  C      -5.649102     -2.362466      4.796003
  O      -4.753271     -3.253622      4.847327
  C      -7.951474     -5.951315      4.200018
  C      -8.236667     -6.592840      5.412032
  C      -9.278004     -7.518066      5.500401
  C     -10.054941     -7.824442      4.381600
  C      -9.760122     -7.174518      3.188739
  F     -10.505308     -7.458888      2.084900
  C      -8.734004     -6.245997      3.073896
  C      -1.608336     -4.743657      6.081923
  C      -2.458680     -5.115249      7.348688
  C      -3.898444     -5.241789      6.938652
  S      -4.486585     -6.642467      6.196435
  C      -4.832819     -4.215488      7.450213
  O      -6.056292     -4.266841      7.438714
  C      -0.135449     -4.501246      6.374796
  C       0.745470     -4.331433      5.296764
  C       2.090405     -4.041600      5.514125
  C       2.593017     -3.928266      6.813432
  C       1.712234     -4.118284      7.868025
  F       2.181134     -4.022434      9.142821
  C       0.364174     -4.403526      7.679429
  H      -2.722037     -2.272553      3.412812
  H      -4.872166     -2.204701      2.366085
  H      -4.232159     -2.542953      0.737757
  H      -3.713341      1.381449      2.457274
  H      -2.266271     -2.419311     -0.318896
  H      -0.071935     -2.058880     -1.397003
  H       2.001723     -1.859180      0.003360
  H      -0.379687     -2.367680      3.561024
  H      -6.687343     -4.622331      5.188602
  H      -6.452196     -3.808771      2.354791
  H      -8.123694     -3.735741      2.909728
  H      -5.514776     -1.451783      5.398629
  H      -7.629415     -6.357190      6.287160
  H      -9.494027     -8.003595      6.453019
  H     -10.875962     -8.539838      4.424538
  H      -8.556532     -5.769219      2.109100
  H      -2.605550     -3.038136      6.229763
  H      -2.098532     -6.058480      7.788428
  H      -2.343391     -4.332653      8.115380
  H      -4.311643     -3.325873      7.886377
  H       0.352705     -4.416938      4.283655
  H       2.759906     -3.884198      4.669249
  H       3.640021     -3.698478      7.009705
  H      -0.271574     -4.541318      8.552588
  N      -2.275129     -3.604692      5.427090
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.740801606395
  N      -3.048819     -4.120199      2.611019
  C      -2.797720     -4.999647      1.487927
  C      -2.216674     -6.276696      2.048506
  N      -3.106756     -6.756404      3.142760
  C      -4.349595     -7.338049      2.545004
  C      -5.558092     -7.002521      3.381701
  N      -5.503265     -5.595207      3.752861
  Mo     -3.627928     -4.908669      4.377138
  N      -1.913641     -5.685464      5.046780
  C      -1.464135     -7.042307      4.968827
  C      -2.406145     -7.758693      3.996478
  H      -1.498515     -7.554703      5.949696
  H      -0.412945     -7.077894      4.623373
  H      -3.179763     -8.289325      4.560516
  H      -1.882243     -8.482773      3.351610
  H      -6.457586     -7.222436      2.785820
  H      -5.628189     -7.662582      4.270715
  H      -4.477574     -6.891435      1.551942
  H      -4.222798     -8.423889      2.413664
  H      -2.077423     -4.561868      0.781526
  H      -3.723417     -5.194132      0.907356
  H      -1.237552     -6.055702      2.491735
  H      -2.103511     -7.069261      1.289812
  C      -2.777269     -2.697386      2.422562
  C      -4.001867     -1.990429      1.718107
  C      -3.828764     -0.526708      1.523482
  S      -3.707341      0.238854      0.073254
  C      -3.747880      0.330568      2.747469
  O      -3.813201     -0.107118      3.884946
  C      -1.462435     -2.443771      1.697895
  C      -1.375463     -2.326719      0.303048
  C      -0.139953     -2.151257     -0.322554
  C       1.034181     -2.100291      0.428885
  C       0.928763     -2.216944      1.810010
  F       2.070739     -2.178504      2.549510
  C      -0.288711     -2.377037      2.460982
  C      -6.802339     -4.984647      4.145444
  C      -7.100787     -3.758778      3.258122
  C      -6.831495     -2.450684      3.950544
  S      -7.748050     -1.082784      3.719439
  C      -5.672612     -2.369702      4.797665
  O      -4.770193     -3.257791      4.843651
  C      -7.957627     -5.971779      4.201447
  C      -8.231077     -6.618046      5.414148
  C      -9.267350     -7.548896      5.506676
  C     -10.050678     -7.856136      4.392048
  C      -9.767072     -7.201649      3.198913
  F     -10.518188     -7.486946      2.099050
  C      -8.745897     -6.267784      3.079629
  C      -1.623857     -4.713080      6.078327
  C      -2.461988     -5.107140      7.349047
  C      -3.903553     -5.256211      6.945224
  S      -4.469593     -6.660244      6.192238
  C      -4.852576     -4.234885      7.437439
  O      -6.075307     -4.308966      7.438416
  C      -0.146170     -4.480757      6.379473
  C       0.742257     -4.359264      5.301163
  C       2.089278     -4.073137      5.513352
  C       2.586877     -3.916169      6.810221
  C       1.698157     -4.059185      7.866230
  F       2.160906     -3.920271      9.139502
  C       0.348253     -4.339155      7.681694
  H      -2.692782     -2.263579      3.426973
  H      -4.848708     -2.142319      2.400238
  H      -4.229830     -2.477718      0.762094
  H      -3.664302      1.420528      2.530705
  H      -2.279524     -2.354845     -0.304926
  H      -0.088989     -2.052358     -1.407904
  H       2.012071     -1.966899     -0.034057
  H      -0.334780     -2.459540      3.547490
  H      -6.699990     -4.634573      5.184766
  H      -6.466704     -3.817964      2.353056
  H      -8.139367     -3.754517      2.907116
  H      -5.544854     -1.459501      5.401749
  H      -7.619232     -6.380814      6.286054
  H      -9.474614     -8.038255      6.459620
  H     -10.867918     -8.576054      4.438688
  H      -8.577152     -5.788472      2.114185
  H      -2.692790     -2.996619      6.156183
  H      -2.087663     -6.041298      7.793234
  H      -2.363073     -4.316278      8.109721
  H      -4.347119     -3.339191      7.881061
  H       0.356915     -4.480625      4.288216
  H       2.763689     -3.953897      4.665479
  H       3.635227     -3.688518      7.003261
  H      -0.290652     -4.437426      8.558103
  N      -2.298475     -3.597010      5.416067
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.742260960487
  N      -3.057939     -4.106122      2.621227
  C      -2.818341     -4.989994      1.496377
  C      -2.229624     -6.264720      2.052945
  N      -3.111220     -6.752951      3.151708
  C      -4.348452     -7.348642      2.556767
  C      -5.562859     -7.013748      3.384935
  N      -5.510878     -5.605323      3.752596
  Mo     -3.641566     -4.902127      4.380176
  N      -1.919437     -5.664849      5.049872
  C      -1.466997     -7.021605      4.981559
  C      -2.392652     -7.747143      4.000861
  H      -1.509173     -7.527621      5.965248
  H      -0.412551     -7.056297      4.645584
  H      -3.156768     -8.299430      4.557718
  H      -1.851770     -8.454100      3.351277
  H      -6.459767     -7.234721      2.785576
  H      -5.635741     -7.669495      4.277007
  H      -4.476377     -6.911534      1.559191
  H      -4.213436     -8.434586      2.435982
  H      -2.105729     -4.553984      0.781251
  H      -3.752301     -5.183543      0.928893
  H      -1.250378     -6.035525      2.492670
  H      -2.112078     -7.055358      1.292849
  C      -2.770142     -2.684455      2.431430
  C      -3.990633     -1.973703      1.727806
  C      -3.814711     -0.508500      1.540617
  S      -3.693050      0.264482      0.095036
  C      -3.732545      0.341225      2.770054
  O      -3.778443     -0.106478      3.904603
  C      -1.454982     -2.437879      1.706057
  C      -1.377419     -2.315257      0.310509
  C      -0.146597     -2.143342     -0.324927
  C       1.033516     -2.100027      0.417392
  C       0.937683     -2.221516      1.798817
  F       2.085639     -2.186824      2.528779
  C      -0.275263     -2.379404      2.459772
  C      -6.812795     -4.994883      4.136978
  C      -7.105599     -3.768567      3.248039
  C      -6.840452     -2.458079      3.938420
  S      -7.748357     -1.086786      3.686298
  C      -5.690368     -2.374281      4.795568
  O      -4.782811     -3.260253      4.842147
  C      -7.966822     -5.982960      4.188597
  C      -8.241462     -6.631283      5.400245
  C      -9.276896     -7.563503      5.489425
  C     -10.058251     -7.869929      4.372886
  C      -9.773039     -7.213624      3.181147
  F     -10.522002     -7.498223      2.079440
  C      -8.752297     -6.278709      3.064827
  C      -1.629808     -4.698885      6.085904
  C      -2.447480     -5.102747      7.366330
  C      -3.893247     -5.263232      6.984026
  S      -4.449202     -6.663937      6.217178
  C      -4.845534     -4.248320      7.480226
  O      -6.068739     -4.317504      7.462659
  C      -0.146854     -4.475301      6.378292
  C       0.745297     -4.418735      5.297650
  C       2.098240     -4.149568      5.499977
  C       2.596748     -3.943543      6.789460
  C       1.702949     -4.020482      7.848002
  F       2.165920     -3.833433      9.114961
  C       0.348416     -4.282101      7.673269
  H      -2.681649     -2.253270      3.436922
  H      -4.839204     -2.125609      2.408041
  H      -4.217154     -2.456617      0.769323
  H      -3.623151      1.430895      2.563712
  H      -2.286077     -2.337290     -0.290901
  H      -0.104410     -2.040278     -1.410345
  H       2.008536     -1.968229     -0.052232
  H      -0.310479     -2.462381      3.546705
  H      -6.717103     -4.642269      5.176173
  H      -6.465843     -3.825210      2.346495
  H      -8.142354     -3.764723      2.891293
  H      -5.567479     -1.464650      5.400623
  H      -7.631399     -6.394002      6.273598
  H      -9.485224     -8.054712      6.441313
  H     -10.874898     -8.590804      4.417247
  H      -8.582126     -5.798658      2.099869
  H      -2.755420     -2.978943      6.094261
  H      -2.060263     -6.032650      7.806961
  H      -2.348529     -4.305469      8.120317
  H      -4.345728     -3.342997      7.911394
  H       0.362073     -4.581063      4.289447
  H       2.776578     -4.084235      4.649718
  H       3.649260     -3.728676      6.974780
  H      -0.291596     -4.326262      8.553547
  N      -2.313717     -3.586361      5.402214
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -6765.180106746725
  N      -3.058902     -4.101231      2.632043
  C      -2.834642     -4.989180      1.506135
  C      -2.233531     -6.260740      2.060002
  N      -3.107573     -6.752374      3.164135
  C      -4.338627     -7.363680      2.572668
  C      -5.559517     -7.028016      3.393198
  N      -5.512840     -5.617217      3.751519
  Mo     -3.650219     -4.899984      4.383825
  N      -1.924534     -5.644913      5.060696
  C      -1.467152     -7.002281      5.004282
  C      -2.377796     -7.737883      4.016137
  H      -1.520940     -7.500844      5.991187
  H      -0.408833     -7.037300      4.681325
  H      -3.135828     -8.306266      4.565588
  H      -1.821602     -8.432372      3.366063
  H      -6.453030     -7.253997      2.790851
  H      -5.633933     -7.676171      4.290746
  H      -4.466754     -6.940157      1.569210
  H      -4.194342     -8.449913      2.466636
  H      -2.133072     -4.553877      0.779630
  H      -3.777853     -5.186352      0.955734
  H      -1.252244     -6.026018      2.492567
  H      -2.117025     -7.051333      1.299646
  C      -2.754745     -2.683255      2.446664
  C      -3.978060     -1.957936      1.764782
  C      -3.813750     -0.485469      1.624496
  S      -3.713152      0.337266      0.205878
  C      -3.749557      0.324923      2.882615
  O      -3.793069     -0.161542      4.001013
  C      -1.443510     -2.452083      1.710455
  C      -1.375338     -2.322807      0.314591
  C      -0.146975     -2.167306     -0.330346
  C       1.040384     -2.148140      0.402578
  C       0.953399     -2.277369      1.784042
  F       2.107358     -2.268007      2.506166
  C      -0.256334     -2.419199      2.453783
  C      -6.817559     -5.003617      4.122753
  C      -7.099874     -3.776402      3.230855
  C      -6.838815     -2.464443      3.920048
  S      -7.744940     -1.092842      3.655616
  C      -5.697441     -2.377887      4.785082
  O      -4.786692     -3.263030      4.836484
  C      -7.973500     -5.989209      4.163467
  C      -8.258264     -6.638355      5.372559
  C      -9.296334     -7.568477      5.453249
  C     -10.070557     -7.871731      4.330702
  C      -9.774930     -7.214956      3.141692
  F     -10.516589     -7.496864      2.034275
  C      -8.750949     -6.282496      3.033517
  C      -1.637123     -4.673986      6.091962
  C      -2.445606     -5.073949      7.379214
  C      -3.893603     -5.252787      7.013031
  S      -4.441416     -6.656236      6.242974
  C      -4.849078     -4.235144      7.495077
  O      -6.072488     -4.296388      7.452743
  C      -0.149993     -4.454204      6.365629
  C       0.730552     -4.433382      5.274120
  C       2.088235     -4.172022      5.453838
  C       2.602811     -3.935711      6.731869
  C       1.718846     -3.972365      7.801553
  F       2.197181     -3.752611      9.057453
  C       0.359822     -4.224993      7.648951
  H      -2.650359     -2.262304      3.454783
  H      -4.826966     -2.134406      2.439362
  H      -4.201511     -2.412044      0.791644
  H      -3.649818      1.422072      2.714430
  H      -2.288822     -2.326931     -0.279721
  H      -0.112394     -2.058630     -1.415568
  H       2.013795     -2.029938     -0.074103
  H      -0.281743     -2.508236      3.540693
  H      -6.730840     -4.650131      5.163016
  H      -6.453941     -3.833398      2.333624
  H      -8.134520     -3.770449      2.867766
  H      -5.575446     -1.467631      5.389097
  H      -7.653429     -6.403572      6.250454
  H      -9.512335     -8.060767      6.402973
  H     -10.889281     -8.590724      4.368529
  H      -8.572281     -5.802388      2.070011
  H      -2.784881     -2.945901      6.054140
  H      -2.043541     -5.996201      7.822448
  H      -2.349622     -4.266165      8.122260
  H      -4.353116     -3.336220      7.943878
  H       0.335078     -4.616062      4.274023
  H       2.757105     -4.136813      4.593791
  H       3.659422     -3.726658      6.900180
  H      -0.270424     -4.233619      8.537552
  N      -2.322469     -3.584207      5.396123
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.742177171774
  N      -3.060160     -4.095338      2.645109
  C      -2.854921     -4.987916      1.517877
  C      -2.238517     -6.255763      2.067822
  N      -3.103122     -6.751559      3.178570
  C      -4.326677     -7.381360      2.591510
  C      -5.555258     -7.045014      3.403000
  N      -5.514715     -5.631527      3.750273
  Mo     -3.660106     -4.897707      4.388099
  N      -1.930476     -5.621324      5.073094
  C      -1.467229     -6.979301      5.030642
  C      -2.359850     -7.726640      4.033675
  H      -1.535013     -7.469282      6.020960
  H      -0.404463     -7.014493      4.723364
  H      -3.109959     -8.314330      4.574261
  H      -1.785699     -8.405675      3.382912
  H      -6.444710     -7.276843      2.797121
  H      -5.631601     -7.684156      4.306913
  H      -4.454948     -6.974082      1.581288
  H      -4.171373     -8.467574      2.503036
  H      -2.167240     -4.553333      0.777648
  H      -3.809089     -5.189341      0.988650
  H      -1.254710     -6.014477      2.491405
  H      -2.123532     -7.046163      1.306968
  C      -2.736290     -2.682116      2.465381
  C      -3.962286     -1.938475      1.810610
  C      -3.810628     -0.459452      1.728342
  S      -3.734627      0.422431      0.345248
  C      -3.767541      0.300727      3.019907
  O      -3.808700     -0.232561      4.116627
  C      -1.430109     -2.469933      1.716171
  C      -1.372384     -2.331436      0.320212
  C      -0.146943     -2.196279     -0.335537
  C       1.048200     -2.207929      0.386394
  C       0.970868     -2.347611      1.767623
  F       2.130958     -2.370515      2.480786
  C      -0.235012     -2.469554      2.447230
  C      -6.822580     -5.014074      4.105743
  C      -7.092156     -3.785660      3.210578
  C      -6.835918     -2.472062      3.898490
  S      -7.739598     -1.099994      3.619463
  C      -5.705166     -2.382493      4.772988
  O      -4.790673     -3.266690      4.830009
  C      -7.980805     -5.996530      4.133283
  C      -8.277755     -6.646691      5.339165
  C      -9.319100     -7.574053      5.409624
  C     -10.084847     -7.873222      4.279962
  C      -9.776682     -7.215865      3.094375
  F     -10.509681     -7.494258      1.980211
  C      -8.748695     -6.286595      2.996023
  C      -1.646097     -4.644537      6.098726
  C      -2.443944     -5.039418      7.393999
  C      -3.894286     -5.239951      7.047325
  S      -4.432797     -6.646535      6.273471
  C      -4.853427     -4.218971      7.511978
  O      -6.076337     -4.270632      7.439597
  C      -0.154376     -4.428820      6.350084
  C       0.711527     -4.451704      5.246884
  C       2.073373     -4.196894      5.398299
  C       2.607509     -3.921751      6.660600
  C       1.736530     -3.910187      7.742425
  F       2.233619     -3.648724      8.982895
  C       0.372998     -4.154101      7.617138
  H      -2.612575     -2.274309      3.476504
  H      -4.811759     -2.144007      2.477075
  H      -4.182441     -2.356275      0.820638
  H      -3.678447      1.405027      2.899009
  H      -2.290930     -2.312676     -0.265794
  H      -0.120741     -2.079907     -1.420296
  H       2.019626     -2.106599     -0.098338
  H      -0.249448     -2.567055      3.533828
  H      -6.746592     -4.659647      5.147218
  H      -6.438815     -3.842971      2.318596
  H      -8.124201     -3.777063      2.839852
  H      -5.584174     -1.471649      5.375988
  H      -7.679151     -6.415088      6.222452
  H      -9.544349     -8.067649      6.356651
  H     -10.906169     -8.589747      4.309919
  H      -8.559831     -5.806360      2.034388
  H      -2.820994     -2.908732      6.004205
  H      -2.024325     -5.952193      7.840357
  H      -2.351841     -4.219088      8.123597
  H      -4.362923     -3.327849      7.982036
  H       0.301464     -4.660945      4.257955
  H       2.729819     -4.198075      4.527308
  H       3.668324     -3.717679      6.807824
  H      -0.244691     -4.119252      8.514182
  N      -2.332395     -3.582329      5.388950
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.742929077142
  N      -3.070554     -4.091387      2.638227
  C      -2.868150     -4.978804      1.507917
  C      -2.255188     -6.249742      2.051383
  N      -3.116379     -6.746567      3.163496
  C      -4.345907     -7.370740      2.582362
  C      -5.564325     -7.038663      3.407802
  N      -5.523474     -5.625612      3.755500
  Mo     -3.664869     -4.896023      4.386165
  N      -1.932145     -5.634973      5.059104
  C      -1.470625     -6.991427      5.001684
  C      -2.374429     -7.728528      4.009507
  H      -1.529512     -7.490998      5.987911
  H      -0.410531     -7.024028      4.684932
  H      -3.125450     -8.310277      4.554707
  H      -1.810930     -8.411597      3.353583
  H      -6.459342     -7.273014      2.810962
  H      -5.629942     -7.681270      4.310088
  H      -4.482875     -6.956219      1.576340
  H      -4.193364     -8.456604      2.484412
  H      -2.181123     -4.543037      0.767934
  H      -3.822136     -5.177736      0.977351
  H      -1.269504     -6.013519      2.472884
  H      -2.145756     -7.038326      1.287836
  C      -2.743290     -2.677349      2.457715
  C      -3.951322     -1.931249      1.772896
  C      -3.774907     -0.457580      1.661746
  S      -3.649858      0.389502      0.259937
  C      -3.721019      0.330317      2.935637
  O      -3.784055     -0.175305      4.044432
  C      -1.425436     -2.465610      1.727350
  C      -1.346818     -2.329395      0.332773
  C      -0.111018     -2.203330     -0.304933
  C       1.073085     -2.223378      0.433666
  C       0.975207     -2.355696      1.814087
  F       2.124746     -2.389249      2.543366
  C      -0.241652     -2.463341      2.476612
  C      -6.830697     -5.014245      4.121638
  C      -7.112213     -3.785203      3.231922
  C      -6.859604     -2.475278      3.927658
  S      -7.773888     -1.107378      3.668213
  C      -5.723165     -2.387932      4.796977
  O      -4.806303     -3.267795      4.845094
  C      -7.984496     -6.002490      4.154234
  C      -8.270453     -6.658782      5.359232
  C      -9.305825     -7.592487      5.432633
  C     -10.076212     -7.892371      4.306547
  C      -9.779193     -7.228912      3.121563
  F     -10.517001     -7.507720      2.010801
  C      -8.757742     -6.292880      3.020644
  C      -1.642264     -4.667286      6.089959
  C      -2.439510     -5.064527      7.384384
  C      -3.888241     -5.249662      7.028535
  S      -4.432379     -6.653485      6.257233
  C      -4.842546     -4.223248      7.494175
  O      -6.065967     -4.277881      7.440094
  C      -0.154873     -4.433847      6.343757
  C       0.709874     -4.407969      5.239742
  C       2.068196     -4.127518      5.399871
  C       2.596752     -3.879754      6.670027
  C       1.727469     -3.921777      7.751845
  F       2.219726     -3.688086      8.999787
  C       0.368938     -4.189455      7.618627
  H      -2.634611     -2.261554      3.467930
  H      -4.812315     -2.114586      2.430227
  H      -4.162438     -2.364632      0.787554
  H      -3.610086      1.429418      2.787823
  H      -2.256999     -2.307125     -0.266474
  H      -0.067850     -2.090569     -1.389465
  H       2.051962     -2.132443     -0.037885
  H      -0.274844     -2.553814      3.562815
  H      -6.748624     -4.663186      5.163482
  H      -6.462523     -3.836911      2.337031
  H      -8.145601     -3.780901      2.865152
  H      -5.605415     -1.480816      5.406394
  H      -7.668023     -6.427185      6.239745
  H      -9.522586     -8.090528      6.379238
  H     -10.892926     -8.613985      4.338638
  H      -8.577579     -5.807766      2.059877
  H      -2.799546     -2.944313      6.048508
  H      -2.028344     -5.984007      7.825759
  H      -2.340770     -4.252818      8.122868
  H      -4.346311     -3.339003      7.970829
  H       0.301351     -4.597597      4.245829
  H       2.722192     -4.079825      4.528618
  H       3.652603     -3.655462      6.823260
  H      -0.250140     -4.197125      8.515296
  N      -2.340896     -3.572979      5.395025
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.743443287303
  N      -3.078502     -4.086593      2.655682
  C      -2.902139     -4.976233      1.522733
  C      -2.274841     -6.248784      2.053353
  N      -3.127107     -6.748579      3.171525
  C      -4.354851     -7.382292      2.597629
  C      -5.569079     -7.051717      3.429710
  N      -5.530301     -5.636666      3.765919
  Mo     -3.675120     -4.900472      4.397563
  N      -1.939713     -5.638509      5.069605
  C      -1.481229     -6.996817      5.013507
  C      -2.381078     -7.730570      4.016007
  H      -1.553130     -7.495738      5.999442
  H      -0.418569     -7.033660      4.707265
  H      -3.130513     -8.320448      4.554870
  H      -1.812696     -8.405710      3.356079
  H      -6.466694     -7.292777      2.839619
  H      -5.625217     -7.687479      4.337441
  H      -4.499458     -6.976206      1.589435
  H      -4.195969     -8.467887      2.507826
  H      -2.235440     -4.539159      0.765002
  H      -3.869295     -5.181427      1.019719
  H      -1.283234     -6.015635      2.462192
  H      -2.177208     -7.034703      1.285438
  C      -2.748617     -2.673269      2.468735
  C      -3.947102     -1.939471      1.758763
  C      -3.755265     -0.471450      1.601244
  S      -3.603295      0.323077      0.172600
  C      -3.667408      0.358468      2.848311
  O      -3.729125     -0.106395      3.974262
  C      -1.427206     -2.454238      1.749117
  C      -1.337389     -2.330095      0.353810
  C      -0.098291     -2.187434     -0.273479
  C       1.078540     -2.174660      0.476323
  C       0.968873     -2.286995      1.857476
  F       2.111070     -2.276878      2.598820
  C      -0.252066     -2.411189      2.509835
  C      -6.837709     -5.023717      4.127750
  C      -7.112162     -3.787408      3.246279
  C      -6.865135     -2.484924      3.956552
  S      -7.788966     -1.119238      3.713869
  C      -5.732647     -2.403484      4.827252
  O      -4.811547     -3.281194      4.867645
  C      -7.993153     -6.009783      4.143386
  C      -8.285552     -6.678240      5.340159
  C      -9.320988     -7.612792      5.399093
  C     -10.085190     -7.901524      4.265944
  C      -9.781314     -7.226775      3.089033
  F     -10.512580     -7.495536      1.971568
  C      -8.759442     -6.289815      3.002557
  C      -1.640881     -4.670814      6.096943
  C      -2.424839     -5.064613      7.400126
  C      -3.875602     -5.251180      7.063679
  S      -4.423899     -6.651220      6.288226
  C      -4.825478     -4.225358      7.538928
  O      -6.047558     -4.252827      7.443224
  C      -0.149904     -4.440583      6.327599
  C       0.706315     -4.442544      5.217087
  C       2.066112     -4.168858      5.363720
  C       2.606010     -3.900908      6.624564
  C       1.745416     -3.915579      7.713378
  F       2.248699     -3.661601      8.952914
  C       0.384404     -4.175487      7.593722
  H      -2.650863     -2.249171      3.475906
  H      -4.815983     -2.098128      2.412210
  H      -4.152397     -2.396640      0.783034
  H      -3.541799      1.449722      2.660303
  H      -2.241815     -2.327543     -0.254651
  H      -0.046974     -2.085445     -1.358675
  H       2.059771     -2.068333      0.013157
  H      -0.294231     -2.476186      3.597145
  H      -6.759954     -4.681644      5.173808
  H      -6.458492     -3.831850      2.354045
  H      -8.144199     -3.778666      2.875906
  H      -5.614936     -1.504984      5.448279
  H      -7.686902     -6.456270      6.225822
  H      -9.542408     -8.120586      6.339323
  H     -10.901936     -8.623385      4.286552
  H      -8.573325     -5.796062      2.047429
  H      -2.792707     -2.938655      6.063000
  H      -2.004112     -5.985027      7.831441
  H      -2.315169     -4.251862      8.135778
  H      -4.325260     -3.352639      8.031915
  H       0.288419     -4.647670      4.233072
  H       2.711933     -4.137548      4.486092
  H       3.664528     -3.681507      6.765603
  H      -0.229579     -4.160550      8.493996
  N      -2.340139     -3.583214      5.401569
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.743801146947
  N      -3.074149     -4.089046      2.659441
  C      -2.916127     -4.981656      1.527195
  C      -2.276670     -6.253209      2.052351
  N      -3.122952     -6.752782      3.175841
  C      -4.348516     -7.397121      2.608747
  C      -5.559925     -7.065488      3.445272
  N      -5.523808     -5.646923      3.764095
  Mo     -3.673089     -4.901739      4.397114
  N      -1.936371     -5.637326      5.074734
  C      -1.478456     -6.997009      5.022799
  C      -2.374935     -7.731959      4.023437
  H      -1.561065     -7.492969      6.009709
  H      -0.413508     -7.037327      4.726180
  H      -3.123826     -8.325894      4.558851
  H      -1.802747     -8.403781      3.363356
  H      -6.459266     -7.316404      2.862275
  H      -5.607245     -7.691258      4.360349
  H      -4.499231     -7.001366      1.597583
  H      -4.183411     -8.482482      2.528927
  H      -2.265909     -4.544546      0.754867
  H      -3.892727     -5.195420      1.047129
  H      -1.281518     -6.020734      2.452528
  H      -2.186629     -7.038803      1.283266
  C      -2.747371     -2.679038      2.473062
  C      -3.955388     -1.941411      1.783970
  C      -3.769852     -0.470963      1.639705
  S      -3.646272      0.340253      0.218515
  C      -3.683727      0.349267      2.895183
  O      -3.734639     -0.125508      4.017062
  C      -1.431332     -2.465942      1.743921
  C      -1.336985     -2.363490      0.347224
  C      -0.096323     -2.212239     -0.275453
  C       1.076704     -2.166025      0.480245
  C       0.961615     -2.259367      1.862451
  F       2.097972     -2.210797      2.612567
  C      -0.260052     -2.397936      2.508930
  C      -6.829982     -5.027395      4.117462
  C      -7.094481     -3.790257      3.234175
  C      -6.851846     -2.489449      3.948300
  S      -7.784888     -1.127819      3.711999
  C      -5.726077     -2.409623      4.823573
  O      -4.802796     -3.286069      4.865908
  C      -7.990563     -6.007109      4.126304
  C      -8.292023     -6.674528      5.321350
  C      -9.332455     -7.603518      5.375792
  C     -10.093052     -7.887686      4.239229
  C      -9.780135     -7.214260      3.063921
  F     -10.508072     -7.478687      1.943414
  C      -8.753037     -6.282736      2.982030
  C      -1.638078     -4.670929      6.098595
  C      -2.427881     -5.041755      7.406755
  C      -3.877971     -5.230683      7.075676
  S      -4.427358     -6.632834      6.306299
  C      -4.825884     -4.196303      7.535386
  O      -6.046225     -4.210417      7.415483
  C      -0.147501     -4.441783      6.321178
  C       0.703147     -4.455172      5.206585
  C       2.063469     -4.186645      5.343318
  C       2.611234     -3.912548      6.599226
  C       1.756125     -3.914477      7.693320
  F       2.268085     -3.655277      8.928047
  C       0.393073     -4.168865      7.583026
  H      -2.637816     -2.260784      3.480660
  H      -4.818759     -2.109414      2.443010
  H      -4.169114     -2.387040      0.804662
  H      -3.571270      1.443287      2.714531
  H      -2.237912     -2.379042     -0.265803
  H      -0.040959     -2.124637     -1.361643
  H       2.058061     -2.048115      0.020396
  H      -0.306730     -2.448814      3.597253
  H      -6.754775     -4.685620      5.164626
  H      -6.436228     -3.836309      2.345722
  H      -8.124628     -3.778706      2.858828
  H      -5.608936     -1.515075      5.450343
  H      -7.695944     -6.456223      6.209710
  H      -9.560828     -8.110285      6.314819
  H     -10.913989     -8.604729      4.256105
  H      -8.559837     -5.789744      2.028047
  H      -2.769596     -2.925556      6.045137
  H      -2.004178     -5.958584      7.843540
  H      -2.313546     -4.220921      8.132253
  H      -4.326350     -3.338830      8.054791
  H       0.277639     -4.663153      4.226239
  H       2.703512     -4.165946      4.460646
  H       3.671767     -3.698976      6.733345
  H      -0.216847     -4.144798      8.485804
  N      -2.334615     -3.585155      5.397835
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.744022388070
  N      -3.064469     -4.109565      2.653292
  C      -2.895526     -5.004416      1.526637
  C      -2.268733     -6.278904      2.059333
  N      -3.127422     -6.768837      3.177174
  C      -4.358786     -7.400549      2.606508
  C      -5.561880     -7.063768      3.452020
  N      -5.518294     -5.644028      3.766114
  Mo     -3.662874     -4.910118      4.395246
  N      -1.932433     -5.666997      5.071570
  C      -1.485834     -7.028659      5.021388
  C      -2.398885     -7.755520      4.032714
  H      -1.566634     -7.522331      6.009995
  H      -0.423166     -7.077863      4.718310
  H      -3.159830     -8.325468      4.576716
  H      -1.843714     -8.447642      3.378960
  H      -6.466303     -7.315806      2.877321
  H      -5.603202     -7.688927      4.367552
  H      -4.509552     -6.997161      1.598680
  H      -4.203110     -8.486707      2.518771
  H      -2.239499     -4.570907      0.757115
  H      -3.868332     -5.222429      1.040997
  H      -1.274935     -6.055528      2.467361
  H      -2.181137     -7.066055      1.291745
  C      -2.761554     -2.698447      2.460519
  C      -3.974995     -1.980058      1.759540
  C      -3.799456     -0.510384      1.606918
  S      -3.652561      0.291021      0.181924
  C      -3.763311      0.320491      2.857558
  O      -3.843218     -0.145686      3.981341
  C      -1.441371     -2.467666      1.742518
  C      -1.325934     -2.389750      0.346512
  C      -0.078923     -2.213430     -0.256599
  C       1.078819     -2.118319      0.517625
  C       0.943281     -2.191011      1.899113
  F       2.064054     -2.095451      2.667815
  C      -0.284951     -2.356686      2.526340
  C      -6.819444     -5.014699      4.119391
  C      -7.073122     -3.775897      3.235714
  C      -6.828278     -2.478693      3.956455
  S      -7.762238     -1.116654      3.730332
  C      -5.696877     -2.404675      4.825323
  O      -4.779413     -3.286284      4.866662
  C      -7.988233     -5.985333      4.124851
  C      -8.303344     -6.645613      5.320152
  C      -9.350004     -7.567654      5.371056
  C     -10.103215     -7.852269      4.229864
  C      -9.777354     -7.185659      3.054210
  F     -10.498036     -7.450683      1.929350
  C      -8.744338     -6.260429      2.976290
  C      -1.621959     -4.697127      6.087359
  C      -2.412961     -5.059051      7.399914
  C      -3.865012     -5.220576      7.069354
  S      -4.441480     -6.616430      6.311311
  C      -4.798506     -4.186202      7.560951
  O      -6.020431     -4.189213      7.460540
  C      -0.132873     -4.459713      6.310941
  C       0.708267     -4.406747      5.190022
  C       2.062479     -4.109590      5.329415
  C       2.614345     -3.878913      6.592625
  C       1.770220     -3.954061      7.692685
  F       2.287180     -3.741294      8.934181
  C       0.413488     -4.237274      7.580689
  H      -2.668447     -2.273123      3.466843
  H      -4.840473     -2.151741      2.414822
  H      -4.178977     -2.434402      0.781800
  H      -3.656549      1.413924      2.668343
  H      -2.215364     -2.438509     -0.281719
  H      -0.006521     -2.143359     -1.343012
  H       2.063816     -1.979961      0.071494
  H      -0.350564     -2.399346      3.614354
  H      -6.742237     -4.675670      5.167084
  H      -6.411108     -3.827581      2.350742
  H      -8.100948     -3.758682      2.854807
  H      -5.572578     -1.511327      5.453249
  H      -7.713637     -6.426616      6.212431
  H      -9.589340     -8.068038      6.310730
  H     -10.928751     -8.564063      4.243344
  H      -8.540940     -5.772393      2.022005
  H      -2.716529     -2.945536      6.086624
  H      -2.002340     -5.986345      7.827713
  H      -2.277474     -4.249437      8.133868
  H      -4.281710     -3.334882      8.073495
  H       0.274361     -4.576068      4.203236
  H       2.693443     -4.033557      4.443256
  H       3.669940     -3.642792      6.727831
  H      -0.190383     -4.273494      8.486769
  N      -2.315661     -3.601136      5.404248
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.744349757753
  N      -3.074329     -4.103415      2.652411
  C      -2.907478     -5.000029      1.526259
  C      -2.278257     -6.274187      2.057489
  N      -3.133378     -6.767324      3.176973
  C      -4.362556     -7.405895      2.609844
  C      -5.563673     -7.072395      3.458901
  N      -5.523584     -5.651101      3.765763
  Mo     -3.671284     -4.905453      4.391839
  N      -1.939015     -5.660459      5.069159
  C      -1.488976     -7.020674      5.020096
  C      -2.400019     -7.750698      4.032372
  H      -1.568627     -7.513391      6.009356
  H      -0.426053     -7.067525      4.717198
  H      -3.158552     -8.323129      4.577309
  H      -1.843462     -8.441343      3.378146
  H      -6.470119     -7.331041      2.890347
  H      -5.597062     -7.693505      4.377647
  H      -4.517837     -7.004564      1.601839
  H      -4.201915     -8.491494      2.523333
  H      -2.254577     -4.567530      0.754038
  H      -3.882493     -5.219674      1.045401
  H      -1.284517     -6.048834      2.464759
  H      -2.189527     -7.059980      1.288627
  C      -2.762636     -2.692635      2.461047
  C      -3.965351     -1.966958      1.750398
  C      -3.776145     -0.498767      1.600275
  S      -3.597094      0.301792      0.178598
  C      -3.743153      0.328410      2.853333
  O      -3.836839     -0.141042      3.974694
  C      -1.435798     -2.463332      1.754662
  C      -1.310205     -2.380957      0.359871
  C      -0.058696     -2.202861     -0.233490
  C       1.093109     -2.107291      0.549518
  C       0.947263     -2.181758      1.929897
  F       2.062326     -2.089449      2.707007
  C      -0.285520     -2.350614      2.547580
  C      -6.825574     -5.024023      4.120143
  C      -7.081881     -3.785598      3.236722
  C      -6.842002     -2.488097      3.959209
  S      -7.783092     -1.129993      3.735863
  C      -5.711842     -2.412134      4.828665
  O      -4.788910     -3.290217      4.866297
  C      -7.992627     -5.996656      4.126750
  C      -8.307011     -6.656342      5.322716
  C      -9.352365     -7.579936      5.374323
  C     -10.104943     -7.866773      4.233144
  C      -9.779707     -7.200871      3.056890
  F     -10.499981     -7.467817      1.932170
  C      -8.747927     -6.274208      2.978253
  C      -1.627640     -4.690098      6.082252
  C      -2.412114     -5.049525      7.401010
  C      -3.864868     -5.214432      7.076880
  S      -4.441008     -6.609268      6.318318
  C      -4.797276     -4.171574      7.552844
  O      -6.019171     -4.176080      7.454444
  C      -0.136480     -4.452687      6.299102
  C       0.702510     -4.429010      5.175465
  C       2.060317     -4.147386      5.304287
  C       2.618602     -3.897552      6.560973
  C       1.776617     -3.941192      7.664498
  F       2.300393     -3.711270      8.900066
  C       0.416262     -4.211930      7.562736
  H      -2.675576     -2.268102      3.468836
  H      -4.836595     -2.131417      2.399386
  H      -4.164663     -2.419827      0.770881
  H      -3.619293      1.420889      2.668706
  H      -2.195106     -2.427912     -0.275377
  H       0.021910     -2.131578     -1.319344
  H       2.081224     -1.966950      0.110728
  H      -0.358554     -2.398663      3.634861
  H      -6.748142     -4.684120      5.167589
  H      -6.418498     -3.835086      2.352629
  H      -8.109269     -3.771514      2.854337
  H      -5.590555     -1.520772      5.459510
  H      -7.717824     -6.435684      6.215017
  H      -9.591195     -8.079823      6.314488
  H     -10.929550     -8.579770      4.247125
  H      -8.544986     -5.786929      2.023344
  H      -2.741250     -2.938345      6.068524
  H      -1.997260     -5.973640      7.831689
  H      -2.275458     -4.234974      8.129147
  H      -4.281779     -3.324680      8.074117
  H       0.265594     -4.619455      4.194512
  H       2.690281     -4.101539      4.415187
  H       3.677889     -3.673893      6.688992
  H      -0.184145     -4.226854      8.471711
  N      -2.324234     -3.594021      5.397530
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.744650521672
  N      -3.089474     -4.096625      2.649992
  C      -2.915624     -4.993848      1.524581
  C      -2.286818     -6.267773      2.056418
  N      -3.141092     -6.765774      3.174421
  C      -4.367808     -7.409550      2.609475
  C      -5.564704     -7.084087      3.467043
  N      -5.530165     -5.661104      3.765716
  Mo     -3.682007     -4.899119      4.385880
  N      -1.947741     -5.654960      5.063061
  C      -1.491569     -7.012295      5.012436
  C      -2.405340     -7.745994      4.030575
  H      -1.561426     -7.505230      6.002260
  H      -0.430292     -7.054058      4.702408
  H      -3.163241     -8.314003      4.581235
  H      -1.852960     -8.441322      3.377792
  H      -6.475260     -7.352978      2.910182
  H      -5.583313     -7.701298      4.389056
  H      -4.529926     -7.003733      1.604184
  H      -4.201368     -8.493831      2.516732
  H      -2.260974     -4.561504      0.754285
  H      -3.889545     -5.214996      1.041603
  H      -1.295296     -6.039767      2.467835
  H      -2.192463     -7.050751      1.285412
  C      -2.773148     -2.685589      2.462050
  C      -3.963696     -1.951742      1.739010
  C      -3.752589     -0.486894      1.582203
  S      -3.532925      0.302568      0.160108
  C      -3.716096      0.343229      2.832545
  O      -3.825394     -0.122505      3.953959
  C      -1.436274     -2.459279      1.774786
  C      -1.286787     -2.390742      0.382013
  C      -0.025587     -2.210220     -0.190000
  C       1.110935     -2.096676      0.612772
  C       0.940807     -2.156886      1.991199
  F       2.040267     -2.048760      2.787896
  C      -0.302045     -2.328373      2.587570
  C      -6.832531     -5.036240      4.121660
  C      -7.089885     -3.798822      3.236905
  C      -6.858386     -2.501552      3.962967
  S      -7.810974     -1.150163      3.745766
  C      -5.730438     -2.424089      4.833936
  O      -4.800039     -3.297222      4.865678
  C      -7.998804     -6.009659      4.129745
  C      -8.317810     -6.664243      5.327294
  C      -9.363697     -7.587308      5.378912
  C     -10.112272     -7.878539      4.236188
  C      -9.782582     -7.217576      3.058436
  F     -10.499274     -7.488325      1.932331
  C      -8.750054     -6.291757      2.979745
  C      -1.630820     -4.683955      6.070491
  C      -2.405039     -5.039949      7.399606
  C      -3.859545     -5.205559      7.086278
  S      -4.441772     -6.596505      6.328362
  C      -4.788857     -4.158280      7.559773
  O      -6.010659     -4.163481      7.467285
  C      -0.136855     -4.450259      6.279349
  C       0.695277     -4.448297      5.150158
  C       2.056352     -4.178828      5.262971
  C       2.626320     -3.917629      6.512209
  C       1.791482     -3.938912      7.621971
  F       2.326887     -3.696762      8.850246
  C       0.427569     -4.198087      7.535430
  H      -2.696239     -2.261240      3.470541
  H      -4.838602     -2.100563      2.386855
  H      -4.163554     -2.408987      0.761697
  H      -3.576314      1.433384      2.646112
  H      -2.159488     -2.451258     -0.268863
  H       0.074941     -2.152037     -1.274939
  H       2.105482     -1.953238      0.189913
  H      -0.395368     -2.371578      3.673447
  H      -6.754837     -4.694339      5.168517
  H      -6.421029     -3.846345      2.356909
  H      -8.114973     -3.789239      2.848214
  H      -5.614781     -1.536814      5.470331
  H      -7.732248     -6.440214      6.221029
  H      -9.606152     -8.083153      6.320211
  H     -10.937197     -8.591095      4.250050
  H      -8.543995     -5.808054      2.023688
  H      -2.762415     -2.930659      6.050839
  H      -1.986860     -5.960982      7.833225
  H      -2.264230     -4.219962      8.120662
  H      -4.269986     -3.303209      8.064169
  H       0.250583     -4.650210      4.175389
  H       2.679860     -4.152035      4.368445
  H       3.688437     -3.702286      6.629894
  H      -0.164866     -4.197690      8.449674
  N      -2.333611     -3.588159      5.392241
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.744841419625
  N      -3.092335     -4.105055      2.651144
  C      -2.905892     -5.005419      1.529577
  C      -2.287093     -6.280848      2.069100
  N      -3.149884     -6.775396      3.181637
  C      -4.376573     -7.415024      2.614709
  C      -5.568835     -7.093065      3.479861
  N      -5.534546     -5.669019      3.771610
  Mo     -3.687068     -4.899309      4.385634
  N      -1.956641     -5.665901      5.066778
  C      -1.500130     -7.022680      5.015547
  C      -2.423555     -7.756336      4.043609
  H      -1.558761     -7.514224      6.006664
  H      -0.441983     -7.064763      4.694564
  H      -3.187455     -8.308337      4.602496
  H      -1.882239     -8.465713      3.396757
  H      -6.483706     -7.367944      2.933451
  H      -5.576562     -7.707049      4.404401
  H      -4.541511     -7.000335      1.613323
  H      -4.210547     -8.498615      2.512589
  H      -2.240652     -4.576830      0.766501
  H      -3.874669     -5.224075      1.035032
  H      -1.298533     -6.055027      2.488864
  H      -2.187795     -7.063871      1.298764
  C      -2.783783     -2.692270      2.462531
  C      -3.968160     -1.969785      1.716990
  C      -3.757019     -0.505829      1.550710
  S      -3.504566      0.271136      0.127366
  C      -3.752472      0.335254      2.793949
  O      -3.877634     -0.122402      3.916999
  C      -1.436401     -2.454426      1.801151
  C      -1.255753     -2.403937      0.411502
  C       0.014625     -2.201924     -0.132515
  C       1.127997     -2.047177      0.695533
  C       0.926249     -2.089010      2.070473
  F       2.001666     -1.935293      2.891709
  C      -0.326217     -2.283041      2.639064
  C      -6.835593     -5.039947      4.123880
  C      -7.084948     -3.801974      3.236628
  C      -6.857669     -2.506070      3.966298
  S      -7.815736     -1.157657      3.753478
  C      -5.730195     -2.429858      4.836197
  O      -4.797843     -3.303175      4.864826
  C      -8.005759     -6.008434      4.127799
  C      -8.338687     -6.656154      5.325112
  C      -9.389239     -7.574257      5.371152
  C     -10.128545     -7.867283      4.222981
  C      -9.784958     -7.213288      3.045343
  F     -10.492449     -7.485781      1.913898
  C      -8.747566     -6.292606      2.972151
  C      -1.626360     -4.692522      6.063378
  C      -2.387529     -5.041301      7.404607
  C      -3.845400     -5.195739      7.105061
  S      -4.446473     -6.579056      6.350846
  C      -4.760687     -4.131284      7.569365
  O      -5.982836     -4.129381      7.489803
  C      -0.128951     -4.463629      6.253529
  C       0.684517     -4.457197      5.110541
  C       2.045560     -4.185846      5.199766
  C       2.637299     -3.930827      6.440227
  C       1.821716     -3.957089      7.563805
  F       2.378179     -3.718635      8.783592
  C       0.456391     -4.215457      7.500372
  H      -2.729096     -2.262248      3.469356
  H      -4.849015     -2.115479      2.357901
  H      -4.154236     -2.437279      0.741949
  H      -3.617612      1.424827      2.601171
  H      -2.111153     -2.491968     -0.258965
  H       0.140601     -2.157722     -1.215421
  H       2.128145     -1.883771      0.293781
  H      -0.446538     -2.314627      3.722750
  H      -6.760234     -4.696872      5.170574
  H      -6.407364     -3.851132      2.363554
  H      -8.106063     -3.791636      2.837832
  H      -5.614883     -1.545143      5.475550
  H      -7.760603     -6.431305      6.223416
  H      -9.642444     -8.064835      6.312280
  H     -10.956644     -8.576117      4.232340
  H      -8.530809     -5.813874      2.016002
  H      -2.765323     -2.939182      6.051880
  H      -1.972089     -5.963604      7.837952
  H      -2.233097     -4.218386      8.119540
  H      -4.230013     -3.274761      8.058777
  H       0.222842     -4.649126      4.143116
  H       2.652879     -4.151962      4.294445
  H       3.700627     -3.713149      6.540503
  H      -0.120232     -4.217493      8.424697
  N      -2.330234     -3.593599      5.392951
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.744949340610
  N      -3.090465     -4.111106      2.647527
  C      -2.895743     -5.010360      1.526253
  C      -2.285874     -6.287832      2.069775
  N      -3.153218     -6.778623      3.179694
  C      -4.381804     -7.413160      2.613061
  C      -5.571096     -7.093902      3.483738
  N      -5.537086     -5.669789      3.774177
  Mo     -3.688052     -4.899568      4.382667
  N      -1.960514     -5.672092      5.065410
  C      -1.500690     -7.027514      5.007886
  C      -2.432124     -7.760605      4.043588
  H      -1.546542     -7.521212      5.998343
  H      -0.445864     -7.066310      4.675395
  H      -3.198600     -8.302397      4.609065
  H      -1.898772     -8.478704      3.399851
  H      -6.488302     -7.370858      2.942559
  H      -5.573053     -7.707768      4.408513
  H      -4.549770     -6.991249      1.615116
  H      -4.217420     -8.496333      2.503255
  H      -2.219426     -4.583016      0.772019
  H      -3.858891     -5.221789      1.017930
  H      -1.298165     -6.064890      2.492837
  H      -2.185581     -7.071620      1.300288
  C      -2.789153     -2.696862      2.458622
  C      -3.972291     -1.983926      1.700285
  C      -3.767182     -0.520034      1.526646
  S      -3.504176      0.248105      0.100441
  C      -3.775756      0.330020      2.763560
  O      -3.900784     -0.120167      3.889679
  C      -1.437059     -2.453058      1.809673
  C      -1.242088     -2.405563      0.421792
  C       0.032403     -2.194541     -0.108989
  C       1.135021     -2.026471      0.730761
  C       0.918744     -2.064368      2.103634
  F       1.982901     -1.894311      2.936101
  C      -0.338064     -2.268048      2.659088
  C      -6.836874     -5.039371      4.127002
  C      -7.085486     -3.801798      3.237957
  C      -6.856511     -2.505180      3.965780
  S      -7.816307     -1.157585      3.755776
  C      -5.726623     -2.428567      4.831785
  O      -4.795548     -3.303745      4.859236
  C      -8.008314     -6.006107      4.132682
  C      -8.343109     -6.651915      5.330289
  C      -9.395909     -7.567488      5.376645
  C     -10.135486     -7.859805      4.228648
  C      -9.789788     -7.207928      3.050437
  F     -10.497560     -7.479598      1.919038
  C      -8.750179     -6.289965      2.976893
  C      -1.622676     -4.698797      6.058650
  C      -2.379156     -5.045353      7.404154
  C      -3.838574     -5.193945      7.111866
  S      -4.448928     -6.572366      6.357870
  C      -4.746438     -4.123326      7.577691
  O      -5.968911     -4.118684      7.507526
  C      -0.125133     -4.473262      6.246349
  C       0.684626     -4.450332      5.100895
  C       2.045112     -4.173498      5.187777
  C       2.640266     -3.932999      6.429801
  C       1.828583     -3.978060      7.555548
  F       2.388436     -3.754272      8.776737
  C       0.463749     -4.239873      7.494205
  H      -2.746850     -2.262174      3.463349
  H      -4.855775     -2.131280      2.337361
  H      -4.148994     -2.458271      0.726946
  H      -3.649983      1.419323      2.563882
  H      -2.089908     -2.501067     -0.256968
  H       0.169996     -2.151908     -1.190453
  H       2.137757     -1.854647      0.339234
  H      -0.472025     -2.297046      3.741176
  H      -6.760115     -4.694789      5.173133
  H      -6.406336     -3.853160      2.366234
  H      -8.105903     -3.791265      2.837641
  H      -5.609282     -1.543341      5.469921
  H      -7.765150     -6.427976      6.228814
  H      -9.650575     -8.056538      6.318104
  H     -10.965299     -8.566533      4.238419
  H      -8.532157     -5.812338      2.020569
  H      -2.757598     -2.947425      6.055667
  H      -1.966575     -5.969826      7.835122
  H      -2.217287     -4.223348      8.118739
  H      -4.208157     -3.259976      8.046313
  H       0.220509     -4.627839      4.130921
  H       2.648487     -4.119684      4.280843
  H       3.702637     -3.710844      6.529518
  H      -0.109283     -4.254107      8.420757
  N      -2.325644     -3.598633      5.393917
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.745040090017
  N      -3.081068     -4.117393      2.645257
  C      -2.877116     -5.013980      1.523633
  C      -2.281145     -6.295692      2.071737
  N      -3.156570     -6.779232      3.177429
  C      -4.387878     -7.404096      2.608405
  C      -5.574415     -7.088334      3.484443
  N      -5.539745     -5.665182      3.778253
  Mo     -3.687697     -4.898279      4.380660
  N      -1.967273     -5.680517      5.069008
  C      -1.504660     -7.034830      5.001553
  C      -2.445451     -7.764653      4.044510
  H      -1.537271     -7.532375      5.990370
  H      -0.453705     -7.070075      4.656423
  H      -3.216527     -8.294107      4.615546
  H      -1.920822     -8.492674      3.404829
  H      -6.493307     -7.364133      2.945632
  H      -5.572951     -7.704987      4.407352
  H      -4.557645     -6.971675      1.615161
  H      -4.227381     -8.486854      2.488260
  H      -2.184662     -4.587515      0.782853
  H      -3.831866     -5.213375      0.995385
  H      -1.293495     -6.079516      2.498201
  H      -2.182472     -7.081180      1.303704
  C      -2.791670     -2.701330      2.454683
  C      -3.975945     -2.006283      1.679416
  C      -3.789912     -0.540959      1.497737
  S      -3.531987      0.219992      0.066706
  C      -3.815426      0.320051      2.726852
  O      -3.926622     -0.121486      3.857819
  C      -1.435120     -2.449331      1.818845
  C      -1.224366     -2.410622      0.432733
  C       0.053975     -2.190636     -0.084791
  C       1.144824     -2.005758      0.766749
  C       0.913060     -2.036013      2.137216
  F       1.965311     -1.846741      2.980635
  C      -0.347868     -2.248788      2.679586
  C      -6.838197     -5.033817      4.132358
  C      -7.087458     -3.795419      3.243555
  C      -6.853295     -2.498183      3.968771
  S      -7.813927     -1.150267      3.763338
  C      -5.718045     -2.420797      4.826400
  O      -4.790899     -3.300287      4.852142
  C      -8.009745     -6.000205      4.138569
  C      -8.343714     -6.647380      5.335420
  C      -9.396082     -7.563547      5.381081
  C     -10.135743     -7.855299      4.233235
  C      -9.790514     -7.202400      3.055384
  F     -10.497822     -7.474091      1.923803
  C      -8.751541     -6.283874      2.982539
  C      -1.620424     -4.709136      6.060200
  C      -2.373551     -5.054346      7.409222
  C      -3.834110     -5.192880      7.123139
  S      -4.454573     -6.564241      6.366664
  C      -4.731421     -4.111395      7.585170
  O      -5.953974     -4.098903      7.520011
  C      -0.121988     -4.488862      6.241241
  C       0.680127     -4.446117      5.091158
  C       2.039216     -4.159811      5.173794
  C       2.640931     -3.934875      6.415818
  C       1.837263     -4.003732      7.545725
  F       2.403280     -3.796014      8.767161
  C       0.473492     -4.271960      7.488840
  H      -2.765205     -2.259040      3.455986
  H      -4.863341     -2.163371      2.308735
  H      -4.135754     -2.488308      0.707020
  H      -3.714841      1.410020      2.517428
  H      -2.063786     -2.518426     -0.254215
  H       0.203930     -2.153442     -1.164735
  H       2.150380     -1.826992      0.385814
  H      -0.495979     -2.271769      3.759992
  H      -6.759714     -4.689213      5.178398
  H      -6.409540     -3.848948      2.370975
  H      -8.108529     -3.783227      2.845358
  H      -5.594688     -1.533988      5.461192
  H      -7.765842     -6.424465      6.234225
  H      -9.650073     -8.053615      6.322148
  H     -10.965094     -8.562492      4.242681
  H      -8.533681     -5.805570      2.026630
  H      -2.749019     -2.961368      6.069411
  H      -1.966468     -5.983521      7.835183
  H      -2.202640     -4.234813      8.124577
  H      -4.183749     -3.247344      8.041244
  H       0.211654     -4.608082      4.120261
  H       2.636050     -4.082429      4.264355
  H       3.702075     -3.705776      6.512353
  H      -0.093213     -4.300370      8.418816
  N      -2.318132     -3.605486      5.399274
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.745080986413
  N      -3.074319     -4.118025      2.642109
  C      -2.869742     -5.013224      1.519699
  C      -2.277232     -6.296193      2.068446
  N      -3.154637     -6.776609      3.173532
  C      -4.386440     -7.399212      2.603294
  C      -5.573332     -7.085088      3.479609
  N      -5.539137     -5.662661      3.777486
  Mo     -3.686507     -4.896970      4.377168
  N      -1.969616     -5.680005      5.069917
  C      -1.506086     -7.034188      5.000264
  C      -2.446214     -7.762975      4.042023
  H      -1.538977     -7.532647      5.988606
  H      -0.455043     -7.068498      4.655404
  H      -3.218342     -8.292372      4.611672
  H      -1.920403     -8.490929      3.403171
  H      -6.491371     -7.358971      2.938328
  H      -5.573249     -7.704274      4.400742
  H      -4.556213     -6.964738      1.610912
  H      -4.226825     -8.481963      2.481448
  H      -2.173291     -4.586540      0.782535
  H      -3.822365     -5.208927      0.986449
  H      -1.288748     -6.082543      2.494258
  H      -2.180776     -7.082815      1.301274
  C      -2.789111     -2.701118      2.450548
  C      -3.974828     -2.012138      1.672376
  C      -3.798762     -0.545620      1.491162
  S      -3.550525      0.216167      0.058710
  C      -3.826984      0.316796      2.719333
  O      -3.927599     -0.123749      3.851712
  C      -1.432590     -2.445776      1.815385
  C      -1.223887     -2.393702      0.429222
  C       0.054099     -2.172639     -0.088615
  C       1.147075     -1.999722      0.762749
  C       0.917537     -2.042652      2.133199
  F       1.972278     -1.865936      2.976451
  C      -0.342965     -2.256646      2.675984
  C      -6.837465     -5.031757      4.133633
  C      -7.090650     -3.794266      3.244570
  C      -6.852511     -2.495164      3.965583
  S      -7.813517     -1.147137      3.760222
  C      -5.714824     -2.416097      4.819302
  O      -4.789684     -3.297693      4.844789
  C      -8.007946     -5.999441      4.143858
  C      -8.335702     -6.647801      5.341789
  C      -9.386622     -7.565449      5.391607
  C     -10.131111     -7.857421      4.246947
  C      -9.792262     -7.203015      3.068011
  F     -10.504487     -7.474783      1.939550
  C      -8.754899     -6.282982      2.991084
  C      -1.622682     -4.709467      6.062490
  C      -2.378869     -5.053166      7.410681
  C      -3.838799     -5.192485      7.123913
  S      -4.456217     -6.563735      6.365306
  C      -4.736884     -4.110802      7.583711
  O      -5.959194     -4.096073      7.511962
  C      -0.123941     -4.493336      6.246224
  C       0.680986     -4.451940      5.098221
  C       2.040601     -4.167706      5.185175
  C       2.639303     -3.943703      6.428799
  C       1.832608     -4.011644      7.556613
  F       2.395430     -3.805363      8.779774
  C       0.468524     -4.277548      7.495548
  H      -2.765556     -2.257047      3.451325
  H      -4.864039     -2.176379      2.297396
  H      -4.127620     -2.493657      0.698545
  H      -3.737950      1.407428      2.507958
  H      -2.065167     -2.491938     -0.256974
  H       0.202109     -2.125072     -1.168452
  H       2.152764     -1.821034      0.382007
  H      -0.488957     -2.289804      3.756455
  H      -6.756469     -4.686073      5.179118
  H      -6.417421     -3.849136      2.368424
  H      -8.113981     -3.782276      2.852176
  H      -5.587775     -1.527424      5.450882
  H      -7.754123     -6.424597      6.238191
  H      -9.635695     -8.056446      6.333565
  H     -10.959567     -8.565675      4.259759
  H      -8.542018     -5.803605      2.034553
  H      -2.745862     -2.960435      6.068159
  H      -1.972175     -5.982820      7.835954
  H      -2.208183     -4.233462      8.125859
  H      -4.190011     -3.248915      8.044786
  H       0.215710     -4.614016      4.125535
  H       2.640329     -4.091182      4.277501
  H       3.700723     -3.716847      6.528201
  H      -0.100478     -4.304732      8.424141
  N      -2.317427     -3.606212      5.399647
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.745116683998
  N      -3.068951     -4.113932      2.638070
  C      -2.863181     -5.006956      1.514485
  C      -2.274032     -6.291825      2.062881
  N      -3.153924     -6.769690      3.166933
  C      -4.385834     -7.390448      2.594802
  C      -5.572122     -7.080398      3.473163
  N      -5.539065     -5.659097      3.776879
  Mo     -3.686712     -4.892163      4.371663
  N      -1.974591     -5.677008      5.069862
  C      -1.510656     -7.031124      4.998008
  C      -2.448790     -7.757817      4.036621
  H      -1.546948     -7.530769      5.985708
  H      -0.458670     -7.064903      4.656196
  H      -3.222378     -8.288612      4.602913
  H      -1.920634     -8.484331      3.397945
  H      -6.489642     -7.352198      2.929753
  H      -5.572049     -7.703481      4.391567
  H      -4.556480     -6.952759      1.604007
  H      -4.226301     -8.472936      2.469847
  H      -2.163706     -4.578841      0.780716
  H      -3.813933     -5.200383      0.977205
  H      -1.284772     -6.081503      2.488612
  H      -2.179987     -7.078911      1.295890
  C      -2.787267     -2.696331      2.446225
  C      -3.972234     -2.010996      1.664711
  C      -3.803517     -0.543486      1.483581
  S      -3.566553      0.218607      0.049159
  C      -3.828558      0.320322      2.710939
  O      -3.914595     -0.119130      3.844908
  C      -1.429347     -2.441223      1.813594
  C      -1.218322     -2.384990      0.427950
  C       0.061414     -2.168425     -0.087475
  C       1.154271     -2.004809      0.765951
  C       0.922669     -2.052704      2.135881
  F       1.977967     -1.888126      2.981223
  C      -0.339539     -2.261814      2.676310
  C      -6.837818     -5.030274      4.136486
  C      -7.097484     -3.793597      3.248455
  C      -6.856398     -2.492803      3.966364
  S      -7.820879     -1.146278      3.763327
  C      -5.715694     -2.411577      4.814945
  O      -4.791377     -3.294626      4.837409
  C      -8.005283     -6.001688      4.150595
  C      -8.324990     -6.652321      5.349579
  C      -9.372110     -7.574078      5.403687
  C     -10.120866     -7.868012      4.262252
  C      -9.790275     -7.211048      3.082349
  F     -10.506948     -7.484574      1.957114
  C      -8.756883     -6.286827      3.001255
  C      -1.628282     -4.708209      6.064209
  C      -2.386080     -5.052401      7.412496
  C      -3.845345     -5.192028      7.126194
  S      -4.459807     -6.561642      6.363488
  C      -4.743818     -4.109806      7.583714
  O      -5.965451     -4.089685      7.500740
  C      -0.128768     -4.494979      6.249223
  C       0.677683     -4.460160      5.102238
  C       2.038123     -4.180546      5.191020
  C       2.635778     -3.953449      6.434431
  C       1.827389     -4.014730      7.561528
  F       2.388946     -3.806296      8.784782
  C       0.462592     -4.276768      7.498698
  H      -2.766415     -2.250842      3.446638
  H      -4.864071     -2.180340      2.284609
  H      -4.118994     -2.491360      0.689241
  H      -3.750696      1.411360      2.496968
  H      -2.059127     -2.478277     -0.259678
  H       0.211056     -2.118186     -1.167012
  H       2.161673     -1.830805      0.387458
  H      -0.486513     -2.299343      3.756624
  H      -6.753980     -4.684289      5.181502
  H      -6.430747     -3.848407      2.367393
  H      -8.123847     -3.782749      2.863883
  H      -5.584575     -1.522061      5.444426
  H      -7.740056     -6.427437      6.243379
  H      -9.614856     -8.066745      6.346483
  H     -10.946558     -8.579486      4.278403
  H      -8.550346     -5.805743      2.044137
  H      -2.750009     -2.957564      6.067438
  H      -1.978212     -5.983089      7.834438
  H      -2.213991     -4.233551      8.128156
  H      -4.198062     -3.254793      8.058695
  H       0.214067     -4.627270      4.129808
  H       2.639628     -4.111302      4.283826
  H       3.698096     -3.730771      6.534358
  H      -0.107712     -4.299989      8.426595
  N      -2.319519     -3.603804      5.399605
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.745133690777
  N      -3.067222     -4.113142      2.635438
  C      -2.859016     -5.006234      1.512281
  C      -2.271981     -6.291692      2.061693
  N      -3.154154     -6.768153      3.164677
  C      -4.386060     -7.387966      2.591270
  C      -5.571555     -7.079748      3.471178
  N      -5.538220     -5.658910      3.777377
  Mo     -3.686387     -4.890317      4.368279
  N      -1.977123     -5.677344      5.069648
  C      -1.514436     -7.031862      4.998680
  C      -2.451467     -7.757291      4.035478
  H      -1.553978     -7.531153      5.986483
  H      -0.461650     -7.066860      4.659570
  H      -3.226481     -8.287951      4.599907
  H      -1.922720     -8.483802      3.397242
  H      -6.489414     -7.350497      2.927758
  H      -5.570893     -7.704625      4.388326
  H      -4.556832     -6.948268      1.601413
  H      -4.226643     -8.470271      2.464250
  H      -2.158589     -4.578013      0.779658
  H      -3.808905     -5.200535      0.973635
  H      -1.283182     -6.082611      2.489201
  H      -2.177666     -7.078982      1.294982
  C      -2.787911     -2.694742      2.443504
  C      -3.971946     -2.010434      1.661029
  C      -3.803588     -0.542876      1.478551
  S      -3.564367      0.217316      0.043392
  C      -3.829689      0.322384      2.704779
  O      -3.915680     -0.115856      3.839206
  C      -1.429034     -2.438377      1.813150
  C      -1.215632     -2.379891      0.428124
  C       0.065203     -2.163203     -0.084675
  C       1.156741     -2.001917      0.770854
  C       0.922699     -2.052251      2.140351
  F       1.976787     -1.890673      2.987867
  C      -0.340623     -2.261032      2.678185
  C      -6.837117     -5.029968      4.137635
  C      -7.098404     -3.794304      3.248861
  C      -6.856803     -2.492512      3.965480
  S      -7.822894     -1.146879      3.761989
  C      -5.715567     -2.410869      4.812792
  O      -4.791377     -3.294767      4.833269
  C      -8.003764     -6.002467      4.153787
  C      -8.321609     -6.652180      5.353864
  C      -9.367783     -7.574865      5.410138
  C     -10.117550     -7.870662      4.269765
  C      -9.788967     -7.214478      3.088903
  F     -10.506751     -7.489735      1.964750
  C      -8.756501     -6.289351      3.005674
  C      -1.630613     -4.709102      6.063756
  C      -2.388349     -5.052950      7.413055
  C      -3.847455     -5.191984      7.127658
  S      -4.462378     -6.560359      6.364008
  C      -4.745146     -4.108325      7.583359
  O      -5.966371     -4.084927      7.495971
  C      -0.130521     -4.497355      6.249670
  C       0.675473     -4.461814      5.102325
  C       2.036086     -4.182932      5.190664
  C       2.634662     -3.957746      6.433840
  C       1.826794     -4.019665      7.561440
  F       2.389127     -3.812544      8.784408
  C       0.461780     -4.280695      7.498991
  H      -2.768624     -2.249293      3.444040
  H      -4.864704     -2.179261      2.279857
  H      -4.118210     -2.491109      0.685550
  H      -3.752389      1.413156      2.489125
  H      -2.055220     -2.472000     -0.261261
  H       0.216715     -2.111471     -1.163899
  H       2.164894     -1.827736      0.394435
  H      -0.489262     -2.300779      3.758228
  H      -6.752304     -4.683064      5.182093
  H      -6.433796     -3.849660      2.366291
  H      -8.125689     -3.784067      2.866586
  H      -5.582837     -1.521670      5.442202
  H      -7.735803     -6.425770      6.246674
  H      -9.609023     -8.066797      6.353712
  H     -10.942503     -8.582972      4.287487
  H      -8.551595     -5.808875      2.047873
  H      -2.753173     -2.956422      6.064466
  H      -1.979441     -5.983710      7.833861
  H      -2.214779     -4.234112      8.128230
  H      -4.199374     -3.256513      8.064062
  H       0.210880     -4.627340      4.130177
  H       2.636761     -4.113566      4.282886
  H       3.697150     -3.735596      6.533182
  H      -0.108035     -4.305148      8.427150
  N      -2.320808     -3.603441      5.398836
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.745147484525
  N      -3.068344     -4.112280      2.632919
  C      -2.857630     -5.005730      1.510331
  C      -2.271438     -6.291201      2.060471
  N      -3.154840     -6.767726      3.162750
  C      -4.386645     -7.387655      2.588896
  C      -5.571540     -7.080396      3.469912
  N      -5.537537     -5.659822      3.777625
  Mo     -3.686489     -4.889529      4.365234
  N      -1.978466     -5.678206      5.068304
  C      -1.517006     -7.033064      4.998615
  C      -2.452777     -7.757526      4.033574
  H      -1.559399     -7.532128      5.986425
  H      -0.463479     -7.069201      4.661968
  H      -3.228475     -8.288712      4.596568
  H      -1.923711     -8.483510      3.395036
  H      -6.490028     -7.350393      2.927269
  H      -5.570165     -7.706358      4.386301
  H      -4.557475     -6.947023      1.599494
  H      -4.226820     -8.469769      2.460689
  H      -2.157572     -4.577343      0.777740
  H      -3.807296     -5.202030      0.971793
  H      -1.283539     -6.082293      2.490217
  H      -2.175734     -7.078189      1.293678
  C      -2.788435     -2.693429      2.441706
  C      -3.970798     -2.007209      1.659712
  C      -3.798658     -0.539887      1.476674
  S      -3.555034      0.219530      0.041874
  C      -3.825158      0.325223      2.702888
  O      -3.915961     -0.113367      3.836768
  C      -1.428696     -2.437833      1.812774
  C      -1.213248     -2.382983      0.428112
  C       0.068308     -2.166564     -0.083177
  C       1.158324     -2.002101      0.773548
  C       0.922110     -2.049066      2.142884
  F       1.974657     -1.883838      2.991530
  C      -0.341957     -2.257310      2.679252
  C      -6.836699     -5.030684      4.138083
  C      -7.098543     -3.795782      3.248514
  C      -6.857805     -2.493515      3.965129
  S      -7.825152     -1.148782      3.760795
  C      -5.716635     -2.412086      4.812179
  O      -4.792160     -3.296468      4.830586
  C      -8.003066     -6.003523      4.155760
  C      -8.320139     -6.652293      5.356627
  C      -9.366437     -7.574709      5.414411
  C     -10.117234     -7.871111      4.274784
  C      -9.789465     -7.215840      3.093263
  F     -10.508330     -7.491590      1.969852
  C      -8.756805     -6.291038      3.008513
  C      -1.632076     -4.710229      6.062152
  C      -2.388758     -5.054948      7.412300
  C      -3.847827     -5.193809      7.128278
  S      -4.464019     -6.561199      6.364548
  C      -4.744829     -4.109876      7.585009
  O      -5.965909     -4.085242      7.497453
  C      -0.132066     -4.497812      6.249521
  C       0.673832     -4.459504      5.102054
  C       2.034341     -4.179195      5.190181
  C       2.633031     -3.956137      6.433588
  C       1.825417     -4.021088      7.561321
  F       2.388005     -3.815567      8.784313
  C       0.460633     -4.283232      7.499020
  H      -2.768869     -2.249034      3.442643
  H      -4.863699     -2.172562      2.279330
  H      -4.119828     -2.487981      0.684667
  H      -3.743742      1.415717      2.487383
  H      -2.051469     -2.477875     -0.262546
  H       0.221415     -2.117583     -1.162297
  H       2.166791     -1.827512      0.398219
  H      -0.492268     -2.294099      3.759151
  H      -6.751299     -4.683156      5.182097
  H      -6.434504     -3.851015      2.365581
  H      -8.126009     -3.786234      2.866574
  H      -5.583546     -1.524174      5.443096
  H      -7.733401     -6.425296      6.248644
  H      -9.607055     -8.065940      6.358486
  H     -10.942274     -8.583269      4.293570
  H      -8.552817     -5.810984      2.050301
  H      -2.756999     -2.956109      6.061485
  H      -1.978233     -5.985393      7.832192
  H      -2.214265     -4.236224      8.127350
  H      -4.198687     -3.258576      8.066232
  H       0.208441     -4.622912      4.129921
  H       2.634101     -4.107251      4.282063
  H       3.695191     -3.732547      6.532904
  H      -0.108987     -4.310190      8.427258
  N      -2.323122     -3.604054      5.397746
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.745153118348
  N      -3.067149     -4.113163      2.631765
  C      -2.854402     -5.006813      1.509632
  C      -2.270198     -6.292614      2.060873
  N      -3.155317     -6.768145      3.162272
  C      -4.387241     -7.387158      2.587669
  C      -5.571926     -7.080413      3.469238
  N      -5.537124     -5.660167      3.778588
  Mo     -3.686528     -4.889439      4.363498
  N      -1.980353     -5.680420      5.069452
  C      -1.519331     -7.035401      4.999629
  C      -2.454760     -7.758775      4.033558
  H      -1.562714     -7.534846      5.987179
  H      -0.465570     -7.071927      4.663725
  H      -3.231463     -8.289383      4.595765
  H      -1.926025     -8.485115      3.395195
  H      -6.490797     -7.349267      2.926748
  H      -5.570562     -7.707489      4.384857
  H      -4.557818     -6.945241      1.598778
  H      -4.227546     -8.469133      2.458105
  H      -2.153003     -4.578747      0.778239
  H      -3.803142     -5.203052      0.969382
  H      -1.282845     -6.084666      2.492366
  H      -2.173986     -7.079730      1.294290
  C      -2.787871     -2.693856      2.440985
  C      -3.970011     -2.008318      1.658805
  C      -3.797958     -0.540879      1.475351
  S      -3.553530      0.218285      0.040657
  C      -3.824544      0.324277      2.701590
  O      -3.916025     -0.114462      3.835315
  C      -1.427794     -2.437358      1.813112
  C      -1.211347     -2.383049      0.428627
  C       0.070398     -2.165252     -0.081722
  C       1.159466     -1.998973      0.775807
  C       0.922115     -2.045174      2.145015
  F       1.973657     -1.877520      2.994397
  C      -0.342129     -2.254676      2.680462
  C      -6.836448     -5.030377      4.138234
  C      -7.097844     -3.795904      3.247767
  C      -6.857071     -2.493089      3.963844
  S      -7.825260     -1.148902      3.759082
  C      -5.715808     -2.411925      4.810188
  O      -4.792027     -3.297561      4.827495
  C      -8.002865     -6.003132      4.156503
  C      -8.319921     -6.651320      5.357709
  C      -9.366399     -7.573461      5.416048
  C     -10.117411     -7.870241      4.276645
  C      -9.789599     -7.215658      3.094795
  F     -10.508555     -7.491890      1.971526
  C      -8.756771     -6.291103      3.009482
  C      -1.633358     -4.712639      6.062868
  C      -2.389026     -5.057601      7.413943
  C      -3.848135     -5.195431      7.131736
  S      -4.466280     -6.561349      6.367708
  C      -4.743285     -4.109497      7.587795
  O      -5.964213     -4.082704      7.499837
  C      -0.133477     -4.499437      6.249362
  C       0.670544     -4.458027      5.100603
  C       2.030755     -4.174893      5.187050
  C       2.630905     -3.953067      6.429956
  C       1.825232     -4.021729      7.558844
  F       2.389407     -3.817394      8.781284
  C       0.460840     -4.286112      7.498293
  H      -2.768907     -2.249855      3.442019
  H      -4.863013     -2.173092      2.278580
  H      -4.119476     -2.489343      0.683962
  H      -3.742381      1.414697      2.486032
  H      -2.048869     -2.478995     -0.262700
  H       0.224269     -2.116534     -1.160738
  H       2.167997     -1.823248      0.401216
  H      -0.493322     -2.290654      3.760231
  H      -6.750972     -4.682286      5.181959
  H      -6.433932     -3.851566      2.364818
  H      -8.125311     -3.786339      2.865830
  H      -5.581529     -1.524718      5.441719
  H      -7.732931     -6.423979      6.249459
  H      -9.607042     -8.064201      6.360360
  H     -10.942578     -8.582229      4.295819
  H      -8.552849     -5.811474      2.051060
  H      -2.758502     -2.958059      6.062414
  H      -1.977888     -5.988234      7.832780
  H      -2.213118     -4.239007      8.128816
  H      -4.195759     -3.258523      8.068006
  H       0.203499     -4.620010      4.128997
  H       2.628601     -4.099565      4.277954
  H       3.692695     -3.727197      6.527950
  H      -0.107386     -4.315187      8.427316
  N      -2.324637     -3.606335      5.398978
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.745170386032
  N      -3.073483     -4.112169      2.636351
  C      -2.868236     -5.007037      1.513858
  C      -2.274414     -6.289585      2.062428
  N      -3.152489     -6.769979      3.167571
  C      -4.383511     -7.394370      2.596297
  C      -5.570517     -7.082127      3.472758
  N      -5.535981     -5.660439      3.775037
  Mo     -3.685580     -4.891982      4.370349
  N      -1.972069     -5.675738      5.068182
  C      -1.510697     -7.030722      5.001796
  C      -2.444317     -7.757529      4.036045
  H      -1.554264     -7.528743      5.990079
  H      -0.456640     -7.067234      4.666736
  H      -3.217122     -8.292609      4.599338
  H      -1.913391     -8.480567      3.395784
  H      -6.488205     -7.353502      2.929459
  H      -5.571875     -7.704224      4.391826
  H      -4.552774     -6.960550      1.603613
  H      -4.222609     -8.477037      2.475087
  H      -2.175046     -4.578764      0.774856
  H      -3.821819     -5.207321      0.983724
  H      -1.286430     -6.076002      2.489659
  H      -2.177371     -7.076146      1.295340
  C      -2.787558     -2.694617      2.445977
  C      -3.972447     -2.001580      1.673234
  C      -3.793510     -0.534766      1.493120
  S      -3.551896      0.228439      0.060204
  C      -3.810690      0.325624      2.722901
  O      -3.906640     -0.116882      3.854846
  C      -1.431588     -2.442142      1.808124
  C      -1.226081     -2.388008      0.421819
  C       0.051542     -2.170555     -0.098744
  C       1.147260     -2.003291      0.750144
  C       0.920813     -2.049250      2.121164
  F       1.978718     -1.879214      2.961950
  C      -0.339012     -2.259920      2.666682
  C      -6.835503     -5.031619      4.133957
  C      -7.094688     -3.796024      3.244534
  C      -6.856438     -2.494828      3.963195
  S      -7.820501     -1.148799      3.755774
  C      -5.717850     -2.414201      4.814876
  O      -4.792491     -3.296760      4.836786
  C      -8.002769     -6.003373      4.149329
  C      -8.323415     -6.651278      5.349685
  C      -9.371027     -7.572303      5.405306
  C     -10.119435     -7.868288      4.264021
  C      -9.787843     -7.214203      3.082935
  F     -10.504142     -7.489736      1.957826
  C      -8.753837     -6.290732      3.000274
  C      -1.629798     -4.706315      6.062975
  C      -2.389421     -5.051636      7.409961
  C      -3.848065     -5.194160      7.121350
  S      -4.460870     -6.565728      6.360869
  C      -4.749335     -4.115251      7.581481
  O      -5.971030     -4.098520      7.500659
  C      -0.130941     -4.491221      6.253194
  C       0.679123     -4.463312      5.108345
  C       2.040099     -4.189667      5.199087
  C       2.635273     -3.959477      6.442881
  C       1.823430     -4.011693      7.568057
  F       2.382855     -3.799493      8.791463
  C       0.457899     -4.269334      7.503162
  H      -2.759535     -2.253049      3.447899
  H      -4.861359     -2.163253      2.299526
  H      -4.130817     -2.480350      0.698793
  H      -3.718745      1.416175      2.512066
  H      -2.069040     -2.483176     -0.262917
  H       0.196827     -2.121707     -1.178955
  H       2.152628     -1.826846      0.367473
  H      -0.481507     -2.294882      3.747670
  H      -6.752002     -4.684827      5.178469
  H      -6.427181     -3.850080      2.364115
  H      -8.120518     -3.786342      2.858342
  H      -5.588603     -1.526364      5.446895
  H      -7.738513     -6.424526      6.242989
  H      -9.614597     -8.062805      6.348985
  H     -10.945441     -8.579351      4.281149
  H      -8.546735     -5.811733      2.042226
  H      -2.754554     -2.953125      6.060716
  H      -1.978932     -5.980212      7.834029
  H      -2.220206     -4.232041      8.125441
  H      -4.206018     -3.258274      8.055788
  H       0.216537     -4.633039      4.136596
  H       2.644018     -4.129293      4.292961
  H       3.698249     -3.740917      6.544470
  H      -0.115240     -4.287775      8.429440
  N      -2.322854     -3.602151      5.396892
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -5607.313108136952
  N      -3.080258     -4.112900      2.637564
  C      -2.878818     -5.009026      1.515569
  C      -2.277301     -6.288409      2.063410
  N      -3.150511     -6.772037      3.171089
  C      -4.380546     -7.401191      2.602570
  C      -5.568772     -7.085323      3.476051
  N      -5.534927     -5.662367      3.772515
  Mo     -3.685184     -4.893698      4.373901
  N      -1.966700     -5.671963      5.065942
  C      -1.505185     -7.027067      5.003598
  C      -2.437384     -7.756882      4.038474
  H      -1.549393     -7.523049      5.992924
  H      -0.450733     -7.064170      4.669825
  H      -3.207797     -8.294360      4.602757
  H      -1.905098     -8.478385      3.397594
  H      -6.485740     -7.359368      2.932890
  H      -5.571201     -7.703411      4.397840
  H      -4.549359     -6.973777      1.607059
  H      -4.218349     -8.484324      2.487934
  H      -2.191505     -4.580221      0.771383
  H      -3.835271     -5.213419      0.992164
  H      -1.289364     -6.069569      2.488067
  H      -2.178401     -7.075053      1.296595
  C      -2.789550     -2.696536      2.447998
  C      -3.974282     -1.998879      1.678292
  C      -3.789713     -0.532876      1.498779
  S      -3.546205      0.230781      0.066473
  C      -3.806061      0.326464      2.729323
  O      -3.909184     -0.116552      3.860509
  C      -1.434528     -2.444612      1.808336
  C      -1.230738     -2.393423      0.421549
  C       0.044654     -2.167880     -0.100903
  C       1.139424     -1.986718      0.746458
  C       0.914658     -2.029948      2.117856
  F       1.970965     -1.843031      2.956774
  C      -0.342358     -2.252217      2.665271
  C      -6.834778     -5.034238      4.131874
  C      -7.093322     -3.798392      3.242779
  C      -6.856937     -2.497759      3.962366
  S      -7.819372     -1.151180      3.753295
  C      -5.719781     -2.416798      4.816795
  O      -4.793168     -3.297317      4.841026
  C      -8.003174     -6.004603      4.146259
  C      -8.327051     -6.650565      5.346772
  C      -9.376285     -7.569838      5.401485
  C     -10.123161     -7.865803      4.259194
  C      -9.788478     -7.213453      3.077979
  F     -10.503447     -7.488769      1.951978
  C      -8.752786     -6.291784      2.996175
  C      -1.626756     -4.699800      6.059901
  C      -2.388839     -5.043112      7.405083
  C      -3.847192     -5.190178      7.113015
  S      -4.456439     -6.566986      6.357684
  C      -4.752395     -4.114211      7.572246
  O      -5.974726     -4.105646      7.498987
  C      -0.127778     -4.486024      6.251990
  C       0.687426     -4.476695      5.110399
  C       2.049546     -4.220732      5.203443
  C       2.642784     -3.982735      6.446798
  C       1.825831     -4.011006      7.568974
  F       2.382975     -3.790707      8.792035
  C       0.457889     -4.255516      7.501707
  H      -2.759088     -2.256289      3.450584
  H      -4.861651     -2.157121      2.307484
  H      -4.137208     -2.477159      0.704364
  H      -3.706975      1.416715      2.520053
  H      -2.073755     -2.495865     -0.262119
  H       0.188583     -2.121356     -1.181438
  H       2.142577     -1.801159      0.362209
  H      -0.483536     -2.284926      3.746577
  H      -6.751954     -4.687791      5.176683
  H      -6.423713     -3.851610      2.363812
  H      -8.118219     -3.789279      2.854088
  H      -5.593181     -1.528234      5.448534
  H      -7.743323     -6.423898      6.240896
  H      -9.622308     -8.058989      6.345258
  H     -10.950444     -8.575436      4.275666
  H      -8.543114     -5.814256      2.037901
  H      -2.749787     -2.946469      6.055368
  H      -1.977884     -5.969283      7.834023
  H      -2.223580     -4.221621      8.119375
  H      -4.211655     -3.251260      8.038623
  H       0.227246     -4.652936      4.139518
  H       2.659706     -4.185230      4.300179
  H       3.708363     -3.778236      6.550511
  H      -0.119168     -4.258974      8.425792
  N      -2.320583     -3.598524      5.392028
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.745207013409
  N      -3.079111     -4.113174      2.640325
  C      -2.876646     -5.009829      1.518916
  C      -2.275404     -6.288996      2.067659
  N      -3.149547     -6.772302      3.174769
  C      -4.379029     -7.401640      2.605311
  C      -5.568108     -7.085544      3.477469
  N      -5.534552     -5.662492      3.773543
  Mo     -3.685321     -4.893595      4.376543
  N      -1.967498     -5.671717      5.070322
  C      -1.505858     -7.026767      5.008749
  C      -2.437161     -7.756896      4.043093
  H      -1.550820     -7.522411      5.998218
  H      -0.451158     -7.063930      4.675811
  H      -3.208027     -8.294246      4.606876
  H      -1.904300     -8.478562      3.402878
  H      -6.484508     -7.359767      2.933437
  H      -5.571495     -7.703343      4.399446
  H      -4.546888     -6.974499      1.609523
  H      -4.216693     -8.484800      2.491139
  H      -2.188844     -4.581190      0.775074
  H      -3.832658     -5.214641      0.994878
  H      -1.287800     -6.069995      2.493021
  H      -2.175851     -7.075894      1.301184
  C      -2.788589     -2.696678      2.449952
  C      -3.973315     -2.000891      1.678644
  C      -3.789865     -0.534887      1.498057
  S      -3.545763      0.227784      0.065319
  C      -3.808012      0.325457      2.727861
  O      -3.911718     -0.116735      3.859315
  C      -1.433561     -2.443188      1.810871
  C      -1.229571     -2.392694      0.424204
  C       0.045506     -2.165231     -0.098260
  C       1.139685     -1.981292      0.749169
  C       0.914823     -2.023831      2.120512
  F       1.970669     -1.833879      2.959186
  C      -0.342147     -2.248293      2.668005
  C      -6.834829     -5.034369      4.131230
  C      -7.092325     -3.798795      3.241456
  C      -6.856784     -2.497949      3.960909
  S      -7.819031     -1.151469      3.750301
  C      -5.720567     -2.416655      4.816579
  O      -4.793857     -3.297097      4.842072
  C      -8.003367     -6.004568      4.144247
  C      -8.329304     -6.650506      5.344187
  C      -9.378876     -7.569543      5.397081
  C     -10.123979     -7.865258      4.253536
  C      -9.787227     -7.212918      3.072932
  F     -10.500405     -7.487959      1.945717
  C      -8.751208     -6.291517      2.992931
  C      -1.627613     -4.699870      6.064463
  C      -2.390431     -5.042792      7.409539
  C      -3.848963     -5.188991      7.116304
  S      -4.457877     -6.565960      6.360455
  C      -4.754172     -4.112680      7.574721
  O      -5.976438     -4.103690      7.500403
  C      -0.128105     -4.487256      6.253845
  C       0.679880     -4.479539      5.107349
  C       2.042198     -4.225026      5.191663
  C       2.642855     -3.986801      6.431242
  C       1.832691     -4.013548      7.558907
  F       2.397586     -3.792967      8.778369
  C       0.464007     -4.256751      7.500157
  H      -2.759206     -2.255609      3.452218
  H      -4.861080     -2.159431      2.307197
  H      -4.134953     -2.480160      0.704989
  H      -3.709673      1.415616      2.517775
  H      -2.072270     -2.497115     -0.259550
  H       0.189554     -2.119256     -1.178794
  H       2.142544     -1.794037      0.364970
  H      -0.483569     -2.280334      3.749307
  H      -6.753242     -4.687624      5.176032
  H      -6.421685     -3.852236      2.363281
  H      -8.116767     -3.789844      2.851562
  H      -5.594705     -1.527861      5.448136
  H      -7.746978     -6.424033      6.239266
  H      -9.626573     -8.058709      6.340398
  H     -10.951459     -8.574692      4.268592
  H      -8.539858     -5.813962      2.035029
  H      -2.749672     -2.945913      6.060640
  H      -1.980443     -5.969301      7.838679
  H      -2.224859     -4.221485      8.123976
  H      -4.213537     -3.249889      8.041508
  H       0.214207     -4.655952      4.139488
  H       2.644992     -4.191193      4.282828
  H       3.709331     -3.783235      6.528459
  H      -0.107853     -4.259058      8.427503
  N      -2.321753     -3.598056      5.395528
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.745170403939
  N      -3.066470     -4.109595      2.628443
  C      -2.852184     -5.002396      1.505843
  C      -2.267998     -6.287951      2.057008
  N      -3.152866     -6.764111      3.158316
  C      -4.384967     -7.382285      2.582901
  C      -5.570747     -7.075866      3.463072
  N      -5.535892     -5.656167      3.774918
  Mo     -3.684898     -4.886922      4.361032
  N      -1.978494     -5.676654      5.066638
  C      -1.516304     -7.031158      4.995279
  C      -2.451243     -7.754779      4.028653
  H      -1.558641     -7.531744      5.982270
  H      -0.462618     -7.066275      4.658889
  H      -3.227240     -8.286485      4.590752
  H      -1.921949     -8.480222      3.389759
  H      -6.489052     -7.343298      2.918756
  H      -5.571303     -7.704433      4.377670
  H      -4.554503     -6.939518      1.594173
  H      -4.225686     -8.464217      2.452546
  H      -2.149845     -4.573639      0.775777
  H      -3.799962     -5.198272      0.963719
  H      -1.280851     -6.079432      2.488764
  H      -2.171140     -7.075080      1.290518
  C      -2.787832     -2.690073      2.437168
  C      -3.972180     -2.004642      1.658114
  C      -3.801080     -0.537090      1.474278
  S      -3.562442      0.222517      0.038747
  C      -3.820023      0.327372      2.700950
  O      -3.906065     -0.111881      3.834940
  C      -1.429498     -2.433988      1.805113
  C      -1.219360     -2.372685      0.419983
  C       0.061086     -2.159416     -0.095490
  C       1.155319     -2.005335      0.757606
  C       0.924434     -2.058672      2.127643
  F       1.981674     -1.904944      2.972495
  C      -0.338823     -2.262163      2.668252
  C      -6.835139     -5.028608      4.137558
  C      -7.100950     -3.795216      3.246838
  C      -6.858944     -2.491301      3.960507
  S      -7.826226     -1.146942      3.754289
  C      -5.716562     -2.408693      4.806089
  O      -4.792819     -3.293893      4.824478
  C      -7.999243     -6.004120      4.161153
  C      -8.310317     -6.651715      5.364234
  C      -9.354693     -7.575928      5.427469
  C     -10.109277     -7.875649      4.291179
  C      -9.787045     -7.221992      3.107316
  F     -10.509356     -7.501260      1.986928
  C      -8.756480     -6.295392      3.017139
  C      -1.634957     -4.710329      6.063153
  C      -2.395144     -5.057099      7.410871
  C      -3.853524     -5.196349      7.124562
  S      -4.467430     -6.563333      6.358744
  C      -4.751764     -4.114123      7.583105
  O      -5.972912     -4.091468      7.497151
  C      -0.136245     -4.498035      6.259364
  C       0.675137     -4.460125      5.115906
  C       2.036378     -4.183246      5.209937
  C       2.629741     -3.964905      6.456621
  C       1.816510     -4.030064      7.580594
  F       2.374401     -3.829456      8.806532
  C       0.451244     -4.288358      7.512088
  H      -2.766022     -2.246198      3.438132
  H      -4.863430     -2.169683      2.280467
  H      -4.124429     -2.485927      0.683879
  H      -3.738025      1.417839      2.485652
  H      -2.060714     -2.460503     -0.267694
  H       0.209909     -2.105096     -1.174944
  H       2.163182     -1.834062      0.379185
  H      -0.485149     -2.303823      3.748473
  H      -6.747282     -4.679459      5.180607
  H      -6.439897     -3.850712      2.361726
  H      -8.129617     -3.787063      2.868195
  H      -5.582932     -1.520382      5.436283
  H      -7.720604     -6.421909      6.253547
  H      -9.590903     -8.065973      6.373253
  H     -10.932875     -8.589331      4.314222
  H      -8.556925     -5.816735      2.057343
  H      -2.759147     -2.955668      6.061286
  H      -1.985039     -5.987828      7.830482
  H      -2.221906     -4.239783      8.127913
  H      -4.206469     -3.260661      8.061471
  H       0.214167     -4.621719      4.141177
  H       2.639694     -4.110969      4.304257
  H       3.692080     -3.744780      6.561477
  H      -0.122376     -4.316372      8.437799
  N      -2.324814     -3.602537      5.397150
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.745269617764
  N      -3.078195     -4.114489      2.636310
  C      -2.871292     -5.010645      1.515301
  C      -2.275128     -6.291230      2.065922
  N      -3.152266     -6.771718      3.171692
  C      -4.382808     -7.398363      2.601839
  C      -5.569781     -7.084622      3.477735
  N      -5.535494     -5.662214      3.776493
  Mo     -3.685997     -4.891796      4.372439
  N      -1.971391     -5.674303      5.069104
  C      -1.509280     -7.029083      5.004907
  C      -2.443296     -7.757737      4.041072
  H      -1.551765     -7.525586      5.994020
  H      -0.455339     -7.065832      4.669438
  H      -3.215863     -8.291563      4.605957
  H      -1.913188     -8.482205      3.401738
  H      -6.487539     -7.357663      2.935376
  H      -5.570867     -7.704512      4.398311
  H      -4.552275     -6.967236      1.608008
  H      -4.221269     -8.481239      2.483452
  H      -2.178761     -4.582271      0.775692
  H      -3.824503     -5.213132      0.985322
  H      -1.287804     -6.074797      2.493234
  H      -2.175904     -7.078757      1.300048
  C      -2.791814     -2.697017      2.445879
  C      -3.974474     -2.006242      1.667314
  C      -3.794291     -0.540181      1.482925
  S      -3.545615      0.218077      0.048627
  C      -3.817434      0.324267      2.709755
  O      -3.920669     -0.114427      3.842588
  C      -1.433718     -2.440354      1.814647
  C      -1.220446     -2.395209      0.429091
  C       0.057203     -2.164437     -0.085523
  C       1.144670     -1.971997      0.768670
  C       0.910488     -2.009207      2.138675
  F       1.959777     -1.811812      2.983821
  C      -0.349012     -2.236660      2.678410
  C      -6.835561     -5.033231      4.134152
  C      -7.093779     -3.798086      3.243648
  C      -6.857081     -2.496415      3.961839
  S      -7.821911     -1.151147      3.753205
  C      -5.719112     -2.414990      4.814108
  O      -4.793616     -3.297459      4.836359
  C      -8.003588     -6.004028      4.148628
  C      -8.328615     -6.648795      5.349458
  C      -9.377656     -7.568314      5.403991
  C     -10.123027     -7.865953      4.261160
  C      -9.786996     -7.215064      3.079535
  F     -10.500347     -7.492146      1.952925
  C      -8.751559     -6.293131      2.997920
  C      -1.628042     -4.702212      6.061208
  C      -2.386973     -5.044385      7.409335
  C      -3.845876     -5.188815      7.121836
  S      -4.459381     -6.562817      6.366170
  C      -4.746842     -4.107732      7.577870
  O      -5.969059     -4.095046      7.505053
  C      -0.127942     -4.491529      6.249131
  C       0.679606     -4.472264      5.102173
  C       2.041404     -4.218760      5.187817
  C       2.643383     -3.992151      6.429191
  C       1.834150     -4.029594      7.556738
  F       2.399852     -3.819806      8.777639
  C       0.465530     -4.272305      7.496731
  H      -2.769419     -2.254138      3.447423
  H      -4.864788     -2.165377      2.292266
  H      -4.130726     -2.488365      0.694169
  H      -3.722500      1.414009      2.495997
  H      -2.058079     -2.505886     -0.259874
  H       0.208572     -2.122786     -1.165234
  H       2.149360     -1.782094      0.390609
  H      -0.497727     -2.265140      3.758778
  H      -6.753091     -4.685671      5.178496
  H      -6.424307     -3.852296      2.364684
  H      -8.118731     -3.789076      2.855167
  H      -5.590052     -1.526731      5.445582
  H      -7.745994     -6.420921      6.243991
  H      -9.624692     -8.056391      6.348051
  H     -10.950071     -8.575860      4.277463
  H      -8.540737     -5.816809      2.039318
  H      -2.747590     -2.947153      6.059165
  H      -1.975624     -5.971715      7.835332
  H      -2.216220     -4.223807      8.123425
  H      -4.202537     -3.244982      8.040424
  H       0.212641     -4.638011      4.133318
  H       2.643632     -4.175087      4.279469
  H       3.709715     -3.788859      6.527575
  H      -0.105765     -4.283175      8.424402
  N      -2.321677     -3.599740      5.394530
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.745274428881
  N      -3.078850     -4.115557      2.636290
  C      -2.872454     -5.011674      1.515183
  C      -2.276346     -6.292527      2.065363
  N      -3.153089     -6.772871      3.171451
  C      -4.384011     -7.399299      2.602233
  C      -5.570507     -7.085287      3.478755
  N      -5.535910     -5.662819      3.777252
  Mo     -3.685975     -4.892967      4.372744
  N      -1.971181     -5.675946      5.068751
  C      -1.508989     -7.030610      5.003663
  C      -2.443858     -7.759026      4.040483
  H      -1.550643     -7.527418      5.992670
  H      -0.455344     -7.067213      4.667274
  H      -3.216189     -8.292615      4.605910
  H      -1.914248     -8.483635      3.400894
  H      -6.488474     -7.358270      2.936772
  H      -5.571223     -7.705014      4.399435
  H      -4.553993     -6.968361      1.608410
  H      -4.222727     -8.482227      2.484031
  H      -2.179794     -4.583339      0.775621
  H      -3.825750     -5.213609      0.985212
  H      -1.288645     -6.076398      2.491958
  H      -2.177812     -7.080114      1.299457
  C      -2.792350     -2.698228      2.445393
  C      -3.974023     -2.008829      1.663823
  C      -3.794562     -0.542805      1.478909
  S      -3.543670      0.214594      0.044567
  C      -3.821530      0.322640      2.705018
  O      -3.927038     -0.115129      3.837987
  C      -1.433567     -2.440414      1.816138
  C      -1.217928     -2.397058      0.430824
  C       0.060122     -2.164921     -0.082052
  C       1.145862     -1.969302      0.773609
  C       0.909431     -2.004667      2.143255
  F       1.956852     -1.804003      2.989911
  C      -0.350569     -2.233337      2.681274
  C      -6.835634     -5.033195      4.134976
  C      -7.093252     -3.797637      3.244884
  C      -6.856139     -2.496280      3.963424
  S      -7.820589     -1.150609      3.755569
  C      -5.717920     -2.415451      4.815327
  O      -4.792929     -3.298362      4.837036
  C      -8.004369     -6.003064      4.148954
  C      -8.329755     -6.648248      5.349443
  C      -9.379530     -7.566955      5.403587
  C     -10.125363     -7.863217      4.260722
  C      -9.789048     -7.211794      3.079447
  F     -10.502942     -7.487448      1.952854
  C      -8.752842     -6.290711      2.998213
  C      -1.626839     -4.703836      6.060668
  C      -2.384790     -5.045956      7.409297
  C      -3.843834     -5.190146      7.122647
  S      -4.457991     -6.563941      6.367137
  C      -4.744085     -4.108310      7.578343
  O      -5.966369     -4.095385      7.506576
  C      -0.126809     -4.491857      6.247778
  C       0.680760     -4.468966      5.100829
  C       2.042322     -4.213092      5.186635
  C       2.644156     -3.988592      6.428730
  C       1.834963     -4.030349      7.556156
  F       2.400271     -3.822183      8.777557
  C       0.466716     -4.275211      7.495986
  H      -2.772087     -2.254459      3.446545
  H      -4.865647     -2.168573      2.286734
  H      -4.127372     -2.491591      0.690531
  H      -3.727359      1.412329      2.490620
  H      -2.054342     -2.509806     -0.259269
  H       0.213214     -2.124739     -1.161558
  H       2.150857     -1.778247      0.396943
  H      -0.501047     -2.260501      3.761422
  H      -6.753049     -4.686048      5.179499
  H      -6.423614     -3.851901      2.366029
  H      -8.118168     -3.788102      2.856299
  H      -5.588079     -1.527308      5.446821
  H      -7.746802     -6.421437      6.244041
  H      -9.626787     -8.055432      6.347384
  H     -10.953026     -8.572406      4.276753
  H      -8.541839     -5.813872      2.039906
  H      -2.747166     -2.949646      6.058718
  H      -1.973178     -5.973293      7.835091
  H      -2.214026     -4.225259      8.123209
  H      -4.198992     -3.245116      8.039149
  H       0.214020     -4.633093      4.130732
  H       2.644888     -4.166705      4.278566
  H       3.710175     -3.783955      6.527673
  H      -0.104116     -4.288992      8.423874
  N      -2.320420     -3.601229      5.393682
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.745275530422
  N      -3.080276     -4.116123      2.636742
  C      -2.874487     -5.012240      1.515584
  C      -2.277888     -6.293069      2.065320
  N      -3.154009     -6.773471      3.171828
  C      -4.385263     -7.399912      2.603228
  C      -5.571482     -7.085392      3.480046
  N      -5.536522     -5.662904      3.778383
  Mo     -3.686197     -4.893694      4.373752
  N      -1.971024     -5.676820      5.068780
  C      -1.508933     -7.031428      5.003276
  C      -2.444197     -7.759709      4.040358
  H      -1.550408     -7.528377      5.992250
  H      -0.455400     -7.068026      4.666539
  H      -3.216106     -8.293666      4.605981
  H      -1.914590     -8.483951      3.400335
  H      -6.489555     -7.358135      2.938079
  H      -5.572214     -7.704979      4.400790
  H      -4.555517     -6.969653      1.609174
  H      -4.224243     -8.482957      2.485763
  H      -2.182147     -4.583860      0.775733
  H      -3.828040     -5.214164      0.986102
  H      -1.289852     -6.076874      2.491116
  H      -2.179873     -7.080755      1.299443
  C      -2.793451     -2.699077      2.445426
  C      -3.973918     -2.010649      1.660811
  C      -3.794336     -0.544823      1.474788
  S      -3.540623      0.210882      0.040054
  C      -3.822773      0.321965      2.699955
  O      -3.930149     -0.114425      3.833259
  C      -1.433969     -2.440434      1.818076
  C      -1.215902     -2.399532      0.432975
  C       0.062470     -2.165879     -0.078262
  C       1.146396     -1.966241      0.778787
  C       0.907652     -1.999009      2.148076
  F       1.953041     -1.793996      2.996155
  C      -0.352749     -2.229177      2.684466
  C      -6.836023     -5.032969      4.136138
  C      -7.093129     -3.796777      3.246753
  C      -6.855899     -2.495777      3.965853
  S      -7.820039     -1.149801      3.758759
  C      -5.717238     -2.415345      4.817217
  O      -4.792895     -3.298782      4.838256
  C      -8.005026     -6.002523      4.148913
  C      -8.331231     -6.648113      5.348968
  C      -9.381147     -7.566720      5.402151
  C     -10.126288     -7.862478      4.258720
  C      -9.789131     -7.210691      3.077865
  F     -10.502308     -7.485939      1.950740
  C      -8.752761     -6.289713      2.997585
  C      -1.625831     -4.704481      6.060426
  C      -2.383026     -5.046589      7.409360
  C      -3.842132     -5.190662      7.122965
  S      -4.456636     -6.564867      6.368362
  C      -4.742035     -4.108633      7.578916
  O      -5.964393     -4.095805      7.508370
  C      -0.125682     -4.492130      6.246152
  C       0.681356     -4.468105      5.098852
  C       2.042797     -4.211725      5.184141
  C       2.645316     -3.987919      6.426316
  C       1.836616     -4.030965      7.553957
  F       2.402204     -3.823226      8.775370
  C       0.468533     -4.276698      7.494374
  H      -2.775182     -2.254410      3.446161
  H      -4.866967     -2.170439      2.281677
  H      -4.124549     -2.494238      0.687500
  H      -3.727597      1.411371      2.484530
  H      -2.051048     -2.514859     -0.258217
  H       0.217297     -2.127759     -1.157589
  H       2.151651     -1.773917      0.403461
  H      -0.504788     -2.254744      3.764434
  H      -6.753700     -4.686620      5.180976
  H      -6.423281     -3.850809      2.368032
  H      -8.117971     -3.786799      2.858013
  H      -5.586574     -1.527330      5.448731
  H      -7.748856     -6.421663      6.244043
  H      -9.629047     -8.055497      6.345627
  H     -10.954048     -8.571572      4.273996
  H      -8.541049     -5.812617      2.039567
  H      -2.746109     -2.950593      6.058544
  H      -1.971258     -5.973817      7.835244
  H      -2.212777     -4.225559      8.122984
  H      -4.196399     -3.245191      8.038644
  H       0.214340     -4.631459      4.128371
  H       2.645612     -4.165254      4.276226
  H       3.711309     -3.783069      6.524999
  H      -0.101488     -4.291562      8.422694
  N      -2.319743     -3.602034      5.393344
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.745276227315
  N      -3.081394     -4.116489      2.636723
  C      -2.875906     -5.012590      1.515545
  C      -2.278819     -6.293309      2.064994
  N      -3.154391     -6.773844      3.171865
  C      -4.385842     -7.400517      2.603834
  C      -5.571841     -7.085674      3.480908
  N      -5.536779     -5.663131      3.779009
  Mo     -3.686260     -4.894211      4.374171
  N      -1.970860     -5.677260      5.068486
  C      -1.508733     -7.031793      5.002907
  C      -2.443984     -7.760090      4.039967
  H      -1.550404     -7.528794      5.991871
  H      -0.455172     -7.068325      4.666249
  H      -3.215481     -8.294663      4.605548
  H      -1.914098     -8.483782      3.399542
  H      -6.489942     -7.358428      2.938996
  H      -5.572425     -7.705106      4.401737
  H      -4.556342     -6.970962      1.609536
  H      -4.224906     -8.483657      2.487113
  H      -2.183927     -4.584150      0.775416
  H      -3.829663     -5.214808      0.986541
  H      -1.290585     -6.076974      2.490263
  H      -2.181097     -7.081054      1.299135
  C      -2.794525     -2.699642      2.445170
  C      -3.973752     -2.011816      1.657876
  C      -3.793736     -0.546158      1.471016
  S      -3.537437      0.208125      0.035968
  C      -3.823983      0.321785      2.695321
  O      -3.933549     -0.113417      3.828864
  C      -1.434186     -2.440447      1.819856
  C      -1.213555     -2.401230      0.435050
  C       0.065325     -2.166337     -0.074251
  C       1.147391     -1.963454      0.784413
  C       0.906146     -1.994244      2.153298
  F       1.949481     -1.785773      3.003041
  C      -0.354805     -2.225860      2.687756
  C      -6.836116     -5.033006      4.137117
  C      -7.093216     -3.796417      3.248249
  C      -6.855952     -2.495550      3.967574
  S      -7.820420     -1.149702      3.761505
  C      -5.716826     -2.415304      4.818369
  O      -4.793084     -3.299266      4.838671
  C      -8.005403     -6.002258      4.149338
  C      -8.331937     -6.648171      5.349139
  C      -9.382091     -7.566539      5.401897
  C     -10.127171     -7.861686      4.258270
  C      -9.789737     -7.209526      3.077693
  F     -10.502908     -7.484149      1.950419
  C      -8.753120     -6.288785      2.997846
  C      -1.625348     -4.704723      6.059975
  C      -2.382000     -5.047087      7.409063
  C      -3.841218     -5.191063      7.122787
  S      -4.455920     -6.565621      6.368910
  C      -4.740985     -4.109092      7.579180
  O      -5.963351     -4.096115      7.508999
  C      -0.125145     -4.492104      6.244618
  C       0.681296     -4.468158      5.096945
  C       2.042749     -4.212197      5.181659
  C       2.646034     -3.988414      6.423617
  C       1.837810     -4.031221      7.551542
  F       2.403859     -3.823567      8.772815
  C       0.469722     -4.276928      7.492595
  H      -2.778134     -2.254273      3.445599
  H      -4.868179     -2.171605      2.276756
  H      -4.121905     -2.496014      0.684480
  H      -3.728013      1.410950      2.478974
  H      -2.047360     -2.518451     -0.257453
  H       0.222024     -2.129718     -1.153360
  H       2.153015     -1.770044      0.410633
  H      -0.508461     -2.250499      3.767520
  H      -6.753699     -4.687215      5.182145
  H      -6.423476     -3.850277      2.369447
  H      -8.118131     -3.786339      2.859693
  H      -5.585442     -1.527441      5.449948
  H      -7.749650     -6.422160      6.244386
  H      -9.630220     -8.055584      6.345176
  H     -10.955125     -8.570566      4.273204
  H      -8.541234     -5.811321      2.040043
  H      -2.745634     -2.950894      6.058186
  H      -1.970130     -5.974311      7.834782
  H      -2.212042     -4.225941      8.122643
  H      -4.195049     -3.245785      8.038843
  H       0.213941     -4.631460      4.126594
  H       2.645723     -4.166412      4.273827
  H       3.712127     -3.783888      6.521779
  H      -0.099633     -4.292021      8.421313
  N      -2.319584     -3.602434      5.392950
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.745278745188
  N      -3.083150     -4.117015      2.636556
  C      -2.878006     -5.013151      1.515382
  C      -2.280281     -6.293668      2.064564
  N      -3.154994     -6.774380      3.172038
  C      -4.386825     -7.401249      2.604893
  C      -5.572475     -7.085819      3.482289
  N      -5.537066     -5.663222      3.780023
  Mo     -3.686163     -4.894811      4.374768
  N      -1.970398     -5.677647      5.067682
  C      -1.508301     -7.032143      5.002266
  C      -2.443669     -7.760593      4.039466
  H      -1.550123     -7.529054      5.991280
  H      -0.454737     -7.068717      4.665630
  H      -3.214550     -8.295921      4.605149
  H      -1.913567     -8.483625      3.398471
  H      -6.490722     -7.358507      2.940555
  H      -5.572864     -7.705042      4.403240
  H      -4.557592     -6.972577      1.610270
  H      -4.226162     -8.484529      2.489120
  H      -2.186504     -4.584699      0.774842
  H      -3.832034     -5.215802      0.987010
  H      -1.291821     -6.077075      2.489182
  H      -2.182878     -7.081487      1.298737
  C      -2.796684     -2.700356      2.444576
  C      -3.974202     -2.013705      1.653315
  C      -3.793747     -0.548263      1.465291
  S      -3.533041      0.204009      0.029923
  C      -3.826646      0.321199      2.688372
  O      -3.939678     -0.112413      3.822195
  C      -1.434942     -2.440341      1.822537
  C      -1.210163     -2.403946      0.438260
  C       0.069597     -2.167148     -0.067847
  C       1.148579     -1.958967      0.793461
  C       0.903269     -1.986683      2.161675
  F       1.943287     -1.772670      3.014061
  C      -0.358606     -2.220657      2.692961
  C      -6.836128     -5.032784      4.138621
  C      -7.093106     -3.795643      3.250391
  C      -6.855918     -2.494994      3.970125
  S      -7.820863     -1.149390      3.765490
  C      -5.715992     -2.414998      4.820005
  O      -4.793225     -3.299810      4.839209
  C      -8.005726     -6.001734      4.150077
  C      -8.333174     -6.647597      5.349662
  C      -9.383625     -7.565671      5.401783
  C     -10.128043     -7.860623      4.257672
  C      -9.789648     -7.208593      3.077299
  F     -10.502144     -7.483078      1.949568
  C      -8.752740     -6.288122      2.998103
  C      -1.624427     -4.704779      6.058916
  C      -2.380384     -5.047393      7.408158
  C      -3.839878     -5.191253      7.122105
  S      -4.455000     -6.566377      6.369457
  C      -4.739487     -4.109401      7.579097
  O      -5.961886     -4.096432      7.509734
  C      -0.124104     -4.492174      6.242346
  C       0.681501     -4.468355      5.094130
  C       2.043031     -4.213833      5.178023
  C       2.647530     -3.990726      6.419597
  C       1.840021     -4.032933      7.548008
  F       2.406937     -3.825884      8.769041
  C       0.471712     -4.277669      7.489927
  H      -2.783266     -2.253825      3.444506
  H      -4.870511     -2.173627      2.269431
  H      -4.118718     -2.498925      0.679871
  H      -3.729137      1.409999      2.470855
  H      -2.041713     -2.524282     -0.256432
  H       0.229369     -2.132902     -1.146587
  H       2.154783     -1.763758      0.422182
  H      -0.514990     -2.243762      3.772377
  H      -6.753635     -4.687722      5.183878
  H      -6.423279     -3.849246      2.371648
  H      -8.118001     -3.785443      2.861811
  H      -5.583555     -1.527292      5.451578
  H      -7.751440     -6.421740      6.245309
  H      -9.632486     -8.054630      6.344912
  H     -10.956195     -8.569283      4.272077
  H      -8.540106     -5.810738      2.040427
  H      -2.744461     -2.950795      6.057455
  H      -1.968550     -5.974666      7.833695
  H      -2.210514     -4.226236      8.121781
  H      -4.193213     -3.246170      8.038542
  H       0.213515     -4.630950      4.124112
  H       2.646037     -4.168730      4.270174
  H       3.713876     -3.787181      6.516926
  H      -0.096829     -4.292907      8.419158
  N      -2.319138     -3.602698      5.392217
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.745281179354
  N      -3.085208     -4.117764      2.636265
  C      -2.880133     -5.013909      1.515118
  C      -2.281640     -6.294128      2.064091
  N      -3.155313     -6.775151      3.172258
  C      -4.387589     -7.402179      2.606151
  C      -5.572824     -7.086170      3.483926
  N      -5.537036     -5.663511      3.781280
  Mo     -3.685573     -4.895662      4.375519
  N      -1.969285     -5.678033      5.066390
  C      -1.507218     -7.032523      5.001322
  C      -2.442837     -7.761255      4.038852
  H      -1.548993     -7.529216      5.990448
  H      -0.453696     -7.069202      4.664587
  H      -3.212991     -8.297290      4.604838
  H      -1.912697     -8.483690      3.397221
  H      -6.491273     -7.358852      2.942541
  H      -5.572913     -7.705213      4.404998
  H      -4.558667     -6.974243      1.611267
  H      -4.227231     -8.485584      2.491147
  H      -2.189044     -4.585348      0.774267
  H      -3.834324     -5.217040      0.987187
  H      -1.293007     -6.077109      2.488097
  H      -2.184395     -7.081977      1.298274
  C      -2.799982     -2.701141      2.443576
  C      -3.975481     -2.016827      1.646937
  C      -3.794881     -0.551705      1.456650
  S      -3.528738      0.197374      0.020534
  C      -3.832472      0.320455      2.677533
  O      -3.950224     -0.110473      3.811921
  C      -1.436352     -2.439777      1.826106
  C      -1.205987     -2.407034      0.442610
  C       0.074984     -2.167521     -0.059076
  C       1.149691     -1.952369      0.805881
  C       0.898849     -1.976280      2.173158
  F       1.934428     -1.755029      3.029029
  C      -0.364281     -2.213489      2.700090
  C      -6.835776     -5.032607      4.140461
  C      -7.092461     -3.794920      3.252803
  C      -6.855526     -2.494546      3.973070
  S      -7.821142     -1.149337      3.770207
  C      -5.714681     -2.414881      4.821961
  O      -4.793071     -3.300653      4.839974
  C      -8.006005     -6.000827      4.151271
  C      -8.334802     -6.646295      5.350685
  C      -9.386025     -7.563537      5.402170
  C     -10.129869     -7.858016      4.257565
  C      -9.790137     -7.206374      3.077364
  F     -10.502083     -7.480379      1.949165
  C      -8.752451     -6.286732      2.998810
  C      -1.622829     -4.704822      6.057373
  C      -2.378119     -5.047672      7.406661
  C      -3.837979     -5.191579      7.120896
  S      -4.453605     -6.567355      6.369632
  C      -4.737493     -4.109993      7.578645
  O      -5.959959     -4.097345      7.510570
  C      -0.122341     -4.492452      6.239823
  C       0.682363     -4.468337      5.090987
  C       2.044030     -4.216374      5.173958
  C       2.650030     -3.995223      6.415170
  C       1.843396     -4.037023      7.544210
  F       2.411573     -3.831765      8.764978
  C       0.474661     -4.279856      7.487062
  H      -2.790823     -2.252917      3.442734
  H      -4.873947     -2.176740      2.259921
  H      -4.115532     -2.503995      0.673809
  H      -3.733835      1.408725      2.457907
  H      -2.034377     -2.531553     -0.255115
  H       0.238970     -2.136194     -1.137273
  H       2.156642     -1.754548      0.438021
  H      -0.524630     -2.234529      3.778975
  H      -6.753091     -4.688208      5.185910
  H      -6.422174     -3.848239      2.374395
  H      -8.117181     -3.784653      2.863764
  H      -5.581190     -1.527321      5.453508
  H      -7.753522     -6.420869      6.246733
  H      -9.635914     -8.052207      6.345171
  H     -10.958591     -8.566017      4.271458
  H      -8.538806     -5.809570      2.041241
  H      -2.742754     -2.950800      6.056522
  H      -1.966413     -5.975054      7.832044
  H      -2.208084     -4.226752      8.120536
  H      -4.190949     -3.246456      8.037217
  H       0.213481     -4.629185      4.121324
  H       2.646776     -4.171734      4.265895
  H       3.716801     -3.793535      6.511611
  H      -0.093056     -4.295495      8.416803
  N      -2.317946     -3.602815      5.391066
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.745281943306
  N      -3.087639     -4.118665      2.635593
  C      -2.882208     -5.014771      1.514531
  C      -2.283235     -6.294777      2.063396
  N      -3.155919     -6.775952      3.172285
  C      -4.388870     -7.402787      2.607342
  C      -5.573489     -7.086243      3.485813
  N      -5.537055     -5.663607      3.782983
  Mo     -3.684627     -4.896552      4.376206
  N      -1.967852     -5.678449      5.064480
  C      -1.506127     -7.033076      4.999879
  C      -2.442344     -7.762022      4.037996
  H      -1.547741     -7.529369      5.989208
  H      -0.452717     -7.070154      4.662874
  H      -3.211799     -8.298500      4.604502
  H      -1.912498     -8.484083      3.395708
  H      -6.492362     -7.358718      2.945026
  H      -5.573146     -7.705274      4.406909
  H      -4.560419     -6.975152      1.612404
  H      -4.228993     -8.486291      2.492631
  H      -2.191076     -4.586041      0.773804
  H      -3.836264     -5.218132      0.986413
  H      -1.294407     -6.077475      2.486811
  H      -2.186233     -7.082684      1.297608
  C      -2.804751     -2.701892      2.441657
  C      -3.977676     -2.021876      1.637255
  C      -3.798148     -0.557061      1.443671
  S      -3.525105      0.187801      0.006566
  C      -3.842174      0.318760      2.661543
  O      -3.965031     -0.108623      3.796760
  C      -1.438436     -2.438242      1.830928
  C      -1.200134     -2.410159      0.448631
  C       0.082633     -2.166975     -0.046629
  C       1.151240     -1.942894      0.823609
  C       0.892515     -1.962130      2.189491
  F       1.921962     -1.731743      3.050263
  C      -0.372453     -2.203551      2.710136
  C      -6.835298     -5.032076      4.142853
  C      -7.091493     -3.793821      3.255709
  C      -6.854789     -2.493776      3.976589
  S      -7.821187     -1.149035      3.775864
  C      -5.712594     -2.414418      4.823950
  O      -4.792458     -3.301426      4.840706
  C      -8.006206     -5.999473      4.153266
  C      -8.336541     -6.644056      5.352707
  C      -9.388653     -7.560320      5.403786
  C     -10.131793     -7.854735      4.258718
  C      -9.790416     -7.204099      3.078432
  F     -10.501608     -7.478104      1.949754
  C      -8.751845     -6.285436      3.000282
  C      -1.620430     -4.704888      6.055079
  C      -2.375059     -5.047482      7.404408
  C      -3.835348     -5.191469      7.119201
  S      -4.451816     -6.567963      6.369616
  C      -4.734579     -4.110115      7.577947
  O      -5.957157     -4.097856      7.511757
  C      -0.119648     -4.493565      6.236643
  C       0.684003     -4.467938      5.087077
  C       2.045845     -4.219469      5.169046
  C       2.653769     -4.002636      6.410110
  C       1.848281     -4.045239      7.539934
  F       2.418189     -3.843831      8.760519
  C       0.478953     -4.285264      7.483747
  H      -2.802004     -2.251175      3.439647
  H      -4.878917     -2.182124      2.246083
  H      -4.111465     -2.512011      0.664739
  H      -3.743099      1.406393      2.439027
  H      -2.023961     -2.540204     -0.253463
  H       0.252672     -2.139270     -1.123990
  H       2.159289     -1.741542      0.460710
  H      -0.538749     -2.221950      3.788185
  H      -6.752213     -4.688296      5.188457
  H      -6.420374     -3.846895      2.377910
  H      -8.115865     -3.783402      2.865808
  H      -5.577712     -1.526862      5.455219
  H      -7.755790     -6.418783      6.249137
  H      -9.639764     -8.048269      6.346834
  H     -10.961166     -8.561978      4.272285
  H      -8.536918     -5.809034      2.042623
  H      -2.739893     -2.950689      6.054854
  H      -1.963608     -5.974980      7.829823
  H      -2.204530     -4.226861      8.118515
  H      -4.187631     -3.246116      8.035177
  H       0.213858     -4.625174      4.117606
  H       2.647949     -4.174622      4.260547
  H       3.721133     -3.803740      6.505746
  H      -0.087829     -4.302172      8.414047
  N      -2.315736     -3.602824      5.389126
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.745284577583
  N      -3.088696     -4.118919      2.635257
  C      -2.882696     -5.014878      1.514201
  C      -2.283594     -6.294817      2.063004
  N      -3.155987     -6.776165      3.172068
  C      -4.389167     -7.402830      2.607423
  C      -5.573585     -7.086376      3.486242
  N      -5.536970     -5.663819      3.783657
  Mo     -3.684026     -4.897051      4.376420
  N      -1.967006     -5.678643      5.063548
  C      -1.505635     -7.033420      4.999199
  C      -2.442002     -7.762314      4.037375
  H      -1.547406     -7.529534      5.988608
  H      -0.452217     -7.070808      4.662265
  H      -3.211230     -8.299023      4.603967
  H      -1.912272     -8.484162      3.394760
  H      -6.492648     -7.358704      2.945720
  H      -5.573040     -7.705629      4.407209
  H      -4.560955     -6.974911      1.612641
  H      -4.229343     -8.486302      2.492361
  H      -2.191307     -4.585900      0.773841
  H      -3.836474     -5.218288      0.985576
  H      -1.294744     -6.077442      2.486330
  H      -2.186607     -7.082677      1.297166
  C      -2.807119     -2.701958      2.440742
  C      -3.978934     -2.024316      1.632719
  C      -3.800047     -0.559693      1.436851
  S      -3.524872      0.182670     -0.001160
  C      -3.847005      0.318474      2.652896
  O      -3.971468     -0.106686      3.788778
  C      -1.439576     -2.437110      1.833251
  C      -1.197672     -2.410745      0.451540
  C       0.085984     -2.166053     -0.040691
  C       1.151822     -1.938612      0.832048
  C       0.889470     -1.956107      2.197270
  F       1.916256     -1.722292      3.060272
  C      -0.376394     -2.199154      2.714974
  C      -6.835004     -5.031997      4.143716
  C      -7.090818     -3.793711      3.256479
  C      -6.854284     -2.493714      3.977473
  S      -7.821034     -1.149233      3.777437
  C      -5.711628     -2.414380      4.824334
  O      -4.792038     -3.301820      4.841024
  C      -8.006286     -5.998895      4.154407
  C      -8.336979     -6.642953      5.354020
  C      -9.389611     -7.558608      5.405341
  C     -10.132943     -7.852894      4.260370
  C      -9.791206     -7.202771      3.079903
  F     -10.502581     -7.476649      1.951306
  C      -8.752111     -6.284733      3.001501
  C      -1.619165     -4.705051      6.054074
  C      -2.373689     -5.047398      7.403264
  C      -3.834106     -5.191515      7.118245
  S      -4.450941     -6.568260      6.369220
  C      -4.733247     -4.110398      7.577677
  O      -5.955879     -4.098367      7.512361
  C      -0.118298     -4.494323      6.235499
  C       0.684976     -4.467597      5.085679
  C       2.046943     -4.220571      5.167347
  C       2.655563     -4.006282      6.408532
  C       1.850531     -4.049923      7.538634
  F       2.421185     -3.850854      8.759236
  C       0.480979     -4.288755      7.482723
  H      -2.807472     -2.250146      3.438173
  H      -4.881271     -2.184266      2.240054
  H      -4.110262     -2.516279      0.660802
  H      -3.748492      1.405745      2.428401
  H      -2.019385     -2.542923     -0.252621
  H       0.258813     -2.139654     -1.117639
  H       2.160424     -1.735838      0.471495
  H      -0.545627     -2.216574      3.792586
  H      -6.751606     -4.688204      5.189284
  H      -6.419023     -3.846839      2.379192
  H      -8.114902     -3.783270      2.865835
  H      -5.576331     -1.526677      5.455323
  H      -7.756063     -6.417803      6.250371
  H      -9.640992     -8.046165      6.348518
  H     -10.962732     -8.559640      4.274141
  H      -8.536942     -5.808681      2.043722
  H      -2.738656     -2.950908      6.054076
  H      -1.962345     -5.974889      7.828861
  H      -2.202979     -4.226917      8.117496
  H      -4.186198     -3.246167      8.034338
  H       0.214302     -4.623001      4.116181
  H       2.648603     -4.175436      4.258576
  H       3.723177     -3.808683      6.504074
  H      -0.085504     -4.306581      8.413185
  N      -2.314488     -3.602796      5.388079
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.745377425198
  N      -3.062964     -4.117656      2.637793
  C      -2.845297     -5.015924      1.520290
  C      -2.258805     -6.298444      2.076973
  N      -3.147193     -6.773505      3.176032
  C      -4.377859     -7.391550      2.597900
  C      -5.565913     -7.079124      3.472899
  N      -5.529145     -5.658030      3.778392
  Mo     -3.677433     -4.891227      4.373297
  N      -1.968857     -5.681038      5.077832
  C      -1.511821     -7.037773      5.013352
  C      -2.450107     -7.762712      4.051123
  H      -1.554197     -7.533727      6.002729
  H      -0.458681     -7.078481      4.675885
  H      -3.229133     -8.286601      4.616479
  H      -1.925108     -8.494853      3.416353
  H      -6.483426     -7.347700      2.928027
  H      -5.570155     -7.703102      4.390744
  H      -4.543251     -6.951898      1.607103
  H      -4.219658     -8.473999      2.471477
  H      -2.143532     -4.589036      0.788404
  H      -3.792599     -5.215804      0.978973
  H      -1.273557     -6.086192      2.511112
  H      -2.157766     -7.087382      1.312813
  C      -2.799510     -2.696523      2.438315
  C      -3.993557     -2.033787      1.653325
  C      -3.836984     -0.567548      1.449765
  S      -3.607001      0.176784      0.005266
  C      -3.868117      0.311867      2.666058
  O      -3.951261     -0.114472      3.805174
  C      -1.445979     -2.418761      1.806203
  C      -1.233627     -2.381246      0.420356
  C       0.038882     -2.127543     -0.096352
  C       1.121606     -1.904642      0.756272
  C       0.887987     -1.934658      2.126531
  F       1.932251     -1.704878      2.969633
  C      -0.366206     -2.184340      2.668452
  C      -6.828095     -5.026334      4.134386
  C      -7.083446     -3.792477      3.241503
  C      -6.842735     -2.490049      3.957048
  S      -7.804847     -1.142898      3.746700
  C      -5.704289     -2.409048      4.808461
  O      -4.779918     -3.292809      4.834359
  C      -7.997555     -5.995020      4.151105
  C      -8.321428     -6.638918      5.352677
  C      -9.371579     -7.557034      5.409216
  C     -10.119451     -7.853827      4.267855
  C      -9.784771     -7.203462      3.085505
  F     -10.500585     -7.479712      1.960288
  C      -8.748206     -6.283035      3.001834
  C      -1.620650     -4.709773      6.068549
  C      -2.385878     -5.043249      7.415404
  C      -3.843912     -5.182723      7.124307
  S      -4.460460     -6.555375      6.368658
  C      -4.740521     -4.092561      7.567119
  O      -5.962329     -4.073534      7.488219
  C      -0.119634     -4.513588      6.262177
  C       0.694808     -4.502072      5.119351
  C       2.064644     -4.273126      5.216189
  C       2.660867     -4.061646      6.463255
  C       1.842814     -4.089579      7.584617
  F       2.403440     -3.894595      8.810218
  C       0.470766     -4.310333      7.514631
  H      -2.786773     -2.246618      3.436709
  H      -4.879734     -2.197551      2.282999
  H      -4.145603     -2.530683      0.687015
  H      -3.797945      1.400591      2.438104
  H      -2.068610     -2.515725     -0.267520
  H       0.189545     -2.091763     -1.176323
  H       2.121926     -1.695845      0.376639
  H      -0.515571     -2.204416      3.748936
  H      -6.744835     -4.676748      5.178073
  H      -6.414043     -3.850155      2.362648
  H      -8.108357     -3.781329      2.852941
  H      -5.573554     -1.519180      5.437381
  H      -7.736744     -6.411746      6.246050
  H      -9.617546     -8.044656      6.353790
  H     -10.947424     -8.562593      4.285820
  H      -8.538534     -5.807030      2.042832
  H      -2.732376     -2.942478      6.060785
  H      -1.979811     -5.971009      7.846017
  H      -2.213747     -4.221007      8.127097
  H      -4.193599     -3.229833      8.026507
  H       0.230006     -4.656861      4.144422
  H       2.674247     -4.239104      4.312438
  H       3.729836     -3.877754      6.570935
  H      -0.106084     -4.317179      8.438721
  N      -2.308531     -3.605478      5.399008
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.741089927855
  N      -3.044913     -4.112802      2.636612
  C      -2.804178     -5.012498      1.524333
  C      -2.235607     -6.298624      2.091454
  N      -3.144039     -6.766783      3.176880
  C      -4.371363     -7.373430      2.582038
  C      -5.562266     -7.070665      3.455867
  N      -5.527717     -5.652190      3.774829
  Mo     -3.676795     -4.881707      4.366956
  N      -1.976668     -5.680737      5.085746
  C      -1.523302     -7.039317      5.020960
  C      -2.467346     -7.760109      4.062304
  H      -1.561797     -7.534620      6.010667
  H      -0.471957     -7.083108      4.678335
  H      -3.257248     -8.266587      4.628597
  H      -1.950911     -8.505742      3.436340
  H      -6.478603     -7.335358      2.907409
  H      -5.568424     -7.703010      4.368134
  H      -4.531091     -6.915895      1.598359
  H      -4.214014     -8.453760      2.437448
  H      -2.084458     -4.586552      0.809329
  H      -3.738734     -5.207497      0.959536
  H      -1.255762     -6.093134      2.540702
  H      -2.128230     -7.088412      1.329125
  C      -2.800705     -2.687622      2.433335
  C      -4.003526     -2.042305      1.649530
  C      -3.859580     -0.577692      1.424300
  S      -3.656993      0.150872     -0.031972
  C      -3.879778      0.316760      2.630213
  O      -3.924290     -0.096959      3.776067
  C      -1.449807     -2.397477      1.801433
  C      -1.241462     -2.350145      0.415860
  C       0.028718     -2.084556     -0.101528
  C       1.111398     -1.861725      0.750930
  C       0.881381     -1.904562      2.121528
  F       1.925966     -1.673156      2.963803
  C      -0.369924     -2.165360      2.664274
  C      -6.828059     -5.024544      4.132043
  C      -7.090535     -3.796514      3.234002
  C      -6.846223     -2.490447      3.942152
  S      -7.811019     -1.145116      3.727887
  C      -5.707172     -2.403329      4.791599
  O      -4.776709     -3.281941      4.824605
  C      -7.992700     -5.998372      4.160115
  C      -8.303230     -6.642482      5.365062
  C      -9.348087     -7.565920      5.431223
  C     -10.104254     -7.867606      4.296628
  C      -9.783350     -7.216282      3.111014
  F     -10.507446     -7.497016      1.992182
  C      -8.752264     -6.290668      3.017726
  C      -1.625169     -4.709871      6.071110
  C      -2.397038     -5.030682      7.418925
  C      -3.854293     -5.167482      7.127167
  S      -4.473469     -6.536535      6.367503
  C      -4.747397     -4.069877      7.558655
  O      -5.968834     -4.046342      7.474617
  C      -0.123661     -4.525560      6.267765
  C       0.693663     -4.525606      5.125883
  C       2.075959     -4.329112      5.232428
  C       2.667833     -4.131197      6.482764
  C       1.843078     -4.140226      7.599752
  F       2.401974     -3.958907      8.827814
  C       0.466907     -4.332937      7.522393
  H      -2.792498     -2.237130      3.431523
  H      -4.881740     -2.198692      2.291911
  H      -4.166150     -2.553975      0.692784
  H      -3.834927      1.403569      2.387596
  H      -2.076403     -2.488451     -0.271195
  H       0.177166     -2.039596     -1.181422
  H       2.109482     -1.643459      0.370799
  H      -0.518540     -2.190510      3.744897
  H      -6.741501     -4.668484      5.173213
  H      -6.426791     -3.857696      2.351098
  H      -8.117805     -3.788027      2.851460
  H      -5.580444     -1.510085      5.416416
  H      -7.711732     -6.411613      6.252939
  H      -9.583426     -8.054048      6.378223
  H     -10.928284     -8.580681      4.322260
  H      -8.553547     -5.814092      2.056683
  H      -2.696958     -2.991134      6.033450
  H      -1.994945     -5.957597      7.855726
  H      -2.220775     -4.205336      8.125840
  H      -4.199356     -3.207371      8.016779
  H       0.226548     -4.669767      4.147282
  H       2.689514     -4.311091      4.331082
  H       3.740027     -3.971581      6.597472
  H      -0.114627     -4.330871      8.443424
  N      -2.311557     -3.599679      5.407650
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.745176313896
  N      -3.052047     -4.116060      2.626336
  C      -2.809776     -5.016316      1.515320
  C      -2.244437     -6.302428      2.084689
  N      -3.151761     -6.767506      3.172204
  C      -4.381240     -7.374927      2.582144
  C      -5.569406     -7.069667      3.459258
  N      -5.534142     -5.650541      3.774775
  Mo     -3.681452     -4.880839      4.360090
  N      -1.983915     -5.677913      5.081166
  C      -1.526307     -7.034867      5.013408
  C      -2.471846     -7.758609      4.057468
  H      -1.562265     -7.531351      6.002659
  H      -0.475452     -7.075420      4.668887
  H      -3.259279     -8.266073      4.626174
  H      -1.954968     -8.503746      3.431175
  H      -6.487089     -7.335502      2.913274
  H      -5.572415     -7.699941      4.372923
  H      -4.543569     -6.920924      1.597338
  H      -4.225437     -8.456066      2.441342
  H      -2.086823     -4.592322      0.802499
  H      -3.742988     -5.210485      0.947735
  H      -1.263946     -6.097926      2.532827
  H      -2.138750     -7.093970      1.323937
  C      -2.803095     -2.692960      2.423303
  C      -3.991081     -2.043402      1.617952
  C      -3.833490     -0.581196      1.386326
  S      -3.605149      0.135387     -0.072435
  C      -3.855670      0.320854      2.586051
  O      -3.910590     -0.084791      3.734397
  C      -1.441722     -2.404089      1.813225
  C      -1.208303     -2.362991      0.431151
  C       0.067839     -2.087140     -0.065194
  C       1.132142     -1.843317      0.804778
  C       0.878130     -1.880504      2.171239
  F       1.901837     -1.623384      3.031076
  C      -0.378565     -2.157426      2.693170
  C      -6.832951     -5.023288      4.137414
  C      -7.101653     -3.795528      3.240770
  C      -6.854954     -2.488009      3.945760
  S      -7.823636     -1.144911      3.737283
  C      -5.709135     -2.398326      4.786373
  O      -4.781772     -3.280037      4.814122
  C      -7.995897     -5.999570      4.169027
  C      -8.301584     -6.643751      5.375258
  C      -9.344110     -7.569601      5.445112
  C     -10.102380     -7.874150      4.312661
  C      -9.785910     -7.223300      3.125610
  F     -10.511972     -7.507147      2.008859
  C      -8.757367     -6.295157      3.028820
  C      -1.636395     -4.707413      6.071633
  C      -2.394044     -5.050111      7.421052
  C      -3.853619     -5.178949      7.135066
  S      -4.480108     -6.538749      6.365951
  C      -4.742726     -4.089608      7.595417
  O      -5.965026     -4.065488      7.527287
  C      -0.134579     -4.512434      6.253692
  C       0.670178     -4.493342      5.103434
  C       2.053080     -4.304901      5.200006
  C       2.658571     -4.124571      6.446644
  C       1.844701     -4.144373      7.571230
  F       2.415100     -3.979267      8.796595
  C       0.468008     -4.335460      7.504563
  H      -2.809546     -2.238891      3.419963
  H      -4.880809     -2.193188      2.245302
  H      -4.138881     -2.558747      0.660693
  H      -3.798439      1.405530      2.336485
  H      -2.030131     -2.511124     -0.269545
  H       0.234862     -2.047165     -1.142601
  H       2.133765     -1.613287      0.441201
  H      -0.542868     -2.181711      3.771815
  H      -6.742600     -4.667841      5.178340
  H      -6.443198     -3.857558      2.354088
  H      -8.131290     -3.788583      2.864782
  H      -5.576389     -1.504099      5.408302
  H      -7.708666     -6.410581      6.261582
  H      -9.575838     -8.057350      6.393214
  H     -10.924569     -8.589280      4.341005
  H      -8.562217     -5.819128      2.066787
  H      -2.736946     -2.980033      6.081862
  H      -1.989486     -5.983485      7.840708
  H      -2.214472     -4.234150      8.138185
  H      -4.189066     -3.235202      8.062080
  H       0.194214     -4.622106      4.128326
  H       2.663055     -4.285571      4.296214
  H       3.732590     -3.971307      6.552117
  H      -0.103249     -4.348551      8.432051
  N      -2.307403     -3.599222      5.385374
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.739871353397
  N      -3.055071     -4.126905      2.632021
  C      -2.809445     -5.020121      1.516193
  C      -2.249340     -6.311120      2.080262
  N      -3.156849     -6.780442      3.166661
  C      -4.388438     -7.382984      2.576570
  C      -5.575400     -7.080159      3.456508
  N      -5.537250     -5.662991      3.778619
  Mo     -3.679929     -4.900122      4.363103
  N      -1.978785     -5.696864      5.061440
  C      -1.527598     -7.056003      5.002634
  C      -2.477676     -7.776512      4.048639
  H      -1.562538     -7.547147      5.994537
  H      -0.478121     -7.102906      4.654707
  H      -3.265326     -8.282081      4.618625
  H      -1.964703     -8.522348      3.419885
  H      -6.494584     -7.341896      2.911373
  H      -5.578243     -7.715343      4.366922
  H      -4.551576     -6.923672      1.594179
  H      -4.234217     -8.463693      2.430134
  H      -2.081014     -4.592976      0.810447
  H      -3.739570     -5.207345      0.941244
  H      -1.268703     -6.111682      2.530261
  H      -2.144640     -7.098721      1.315270
  C      -2.806442     -2.702542      2.438597
  C      -3.981662     -2.056677      1.611340
  C      -3.835530     -0.590358      1.396677
  S      -3.584187      0.142281     -0.050427
  C      -3.905996      0.301989      2.601740
  O      -4.001148     -0.112204      3.744490
  C      -1.432164     -2.407826      1.861180
  C      -1.164373     -2.368099      0.485124
  C       0.123231     -2.089872      0.020610
  C       1.164596     -1.842362      0.916806
  C       0.876260     -1.877951      2.276680
  F       1.879372     -1.621424      3.160467
  C      -0.392422     -2.157267      2.767532
  C      -6.833318     -5.033516      4.149129
  C      -7.100433     -3.801576      3.257088
  C      -6.849156     -2.496447      3.965105
  S      -7.814985     -1.150923      3.762860
  C      -5.699081     -2.411541      4.800454
  O      -4.776410     -3.297440      4.823469
  C      -8.001180     -6.003612      4.183561
  C      -8.305600     -6.648872      5.389438
  C      -9.354281     -7.567589      5.461615
  C     -10.120322     -7.863386      4.332130
  C      -9.805192     -7.211210      3.145410
  F     -10.539184     -7.486016      2.031580
  C      -8.770549     -6.290199      3.046268
  C      -1.623680     -4.702117      6.022581
  C      -2.390562     -5.002710      7.377060
  C      -3.850760     -5.160821      7.096290
  S      -4.467848     -6.547281      6.364384
  C      -4.749226     -4.061316      7.511632
  O      -5.970030     -4.041913      7.421217
  C      -0.120113     -4.510214      6.205650
  C       0.686294     -4.522387      5.057307
  C       2.060137     -4.324702      5.143683
  C       2.667808     -4.112694      6.384420
  C       1.856751     -4.107788      7.511412
  F       2.428956     -3.905481      8.730117
  C       0.481275     -4.304322      7.452414
  H      -2.836004     -2.250600      3.435091
  H      -4.884114     -2.221374      2.217699
  H      -4.102122     -2.565300      0.646755
  H      -3.866421      1.389502      2.361261
  H      -1.967577     -2.518592     -0.236281
  H       0.317304     -2.051811     -1.052337
  H       2.174522     -1.610760      0.577984
  H      -0.584493     -2.185241      3.841325
  H      -6.736823     -4.681668      5.190589
  H      -6.441356     -3.862585      2.370738
  H      -8.129845     -3.790893      2.880560
  H      -5.559397     -1.516415      5.420150
  H      -7.706721     -6.422421      6.273479
  H      -9.584970     -8.056308      6.409483
  H     -10.947656     -8.572468      4.362570
  H      -8.577100     -5.812214      2.084835
  H      -2.783077     -2.867119      5.955312
  H      -1.979075     -5.917092      7.830109
  H      -2.219900     -4.163435      8.069307
  H      -4.203711     -3.182014      7.940182
  H       0.212544     -4.675907      4.088163
  H       2.666102     -4.330686      4.236708
  H       3.741759     -3.954717      6.483867
  H      -0.090698     -4.290723      8.379533
  N      -2.305787     -3.635171      5.416232
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.744106856627
  N      -3.066616     -4.111191      2.620366
  C      -2.816680     -5.009249      1.509461
  C      -2.249723     -6.293855      2.080245
  N      -3.154689     -6.760151      3.169256
  C      -4.382970     -7.372244      2.582648
  C      -5.569728     -7.072297      3.463222
  N      -5.538951     -5.653177      3.776022
  Mo     -3.688466     -4.874251      4.357149
  N      -1.982419     -5.670591      5.069683
  C      -1.530201     -7.029121      5.006623
  C      -2.475280     -7.752092      4.052763
  H      -1.566634     -7.522329      5.997473
  H      -0.479719     -7.073445      4.661269
  H      -3.262444     -8.259040      4.622115
  H      -1.958827     -8.497228      3.425994
  H      -6.487640     -7.342028      2.919494
  H      -5.567857     -7.702124      4.377183
  H      -4.549846     -6.919569      1.597821
  H      -4.223251     -8.453029      2.442612
  H      -2.090554     -4.582519      0.801202
  H      -3.745987     -5.205027      0.936173
  H      -1.269307     -6.087796      2.527698
  H      -2.142745     -7.085674      1.319909
  C      -2.819000     -2.688355      2.420974
  C      -3.995432     -2.043977      1.593458
  C      -3.853259     -0.577177      1.381472
  S      -3.600573      0.158704     -0.063796
  C      -3.927882      0.311709      2.588813
  O      -4.027591     -0.106171      3.729851
  C      -1.445403     -2.397824      1.839350
  C      -1.179915     -2.363500      0.462574
  C       0.108539     -2.096283     -0.005669
  C       1.154568     -1.856163      0.887308
  C       0.869183     -1.886270      2.247846
  F       1.876979     -1.642778      3.130022
  C      -0.401228     -2.151969      2.741913
  C      -6.839556     -5.028655      4.138592
  C      -7.112973     -3.804271      3.238077
  C      -6.871349     -2.493387      3.938486
  S      -7.844903     -1.154640      3.725466
  C      -5.724734     -2.396584      4.776550
  O      -4.795883     -3.276525      4.805438
  C      -8.000226     -6.007775      4.175491
  C      -8.303040     -6.647537      5.384836
  C      -9.344176     -7.574522      5.460171
  C     -10.103843     -7.884727      4.330175
  C      -9.790196     -7.238283      3.139973
  F     -10.517908     -7.527397      2.025664
  C      -8.763123     -6.309065      3.037742
  C      -1.611671     -4.701688      6.052801
  C      -2.379985     -5.018572      7.404141
  C      -3.840862     -5.147263      7.117274
  S      -4.473061     -6.518893      6.373412
  C      -4.724936     -4.040770      7.545493
  O      -5.945302     -4.004103      7.455584
  C      -0.104330     -4.537066      6.236152
  C       0.698857     -4.525230      5.085883
  C       2.074807     -4.336730      5.175479
  C       2.687194     -4.162715      6.419810
  C       1.878422     -4.183221      7.548181
  F       2.453524     -4.016262      8.771237
  C       0.501342     -4.367813      7.486244
  H      -2.846402     -2.233021      3.416299
  H      -4.898898     -2.212694      2.197176
  H      -4.112120     -2.551519      0.627722
  H      -3.889066      1.399962      2.351259
  H      -1.986176     -2.511381     -0.256128
  H       0.300581     -2.063579     -1.079184
  H       2.166235     -1.636246      0.545800
  H      -0.588513     -2.178932      3.816474
  H      -6.748648     -4.669411      5.177987
  H      -6.453295     -3.866525      2.352334
  H      -8.142391     -3.802334      2.861460
  H      -5.591401     -1.497548      5.391935
  H      -7.709299     -6.409648      6.269358
  H      -9.573888     -8.058488      6.410727
  H     -10.925173     -8.600696      4.362815
  H      -8.570414     -5.836378      2.073557
  H      -2.716925     -2.864223      6.032898
  H      -1.982796     -5.947425      7.839804
  H      -2.198157     -4.193144      8.110043
  H      -4.167640     -3.176816      7.989982
  H       0.222116     -4.646313      4.113869
  H       2.680807     -4.315892      4.268743
  H       3.762115     -4.012367      6.520365
  H      -0.068108     -4.373982      8.415085
  N      -2.337867     -3.568057      5.381410
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.744321986080
  N      -3.052917     -4.123229      2.617954
  C      -2.808327     -5.020002      1.504869
  C      -2.249624     -6.309553      2.072065
  N      -3.156586     -6.771917      3.160701
  C      -4.390430     -7.373539      2.573789
  C      -5.573676     -7.068866      3.458380
  N      -5.533618     -5.650721      3.777737
  Mo     -3.676877     -4.888007      4.354266
  N      -1.984358     -5.690180      5.072257
  C      -1.528101     -7.046991      5.002274
  C      -2.476813     -7.766095      4.043859
  H      -1.567462     -7.546087      5.990096
  H      -0.476626     -7.088934      4.659556
  H      -3.264817     -8.272017      4.613120
  H      -1.962713     -8.511710      3.415878
  H      -6.494353     -7.330748      2.915497
  H      -5.573420     -7.702490      4.369796
  H      -4.556405     -6.914809      1.591624
  H      -4.238462     -8.454680      2.428059
  H      -2.078906     -4.595777      0.798605
  H      -3.738231     -5.208829      0.930181
  H      -1.267220     -6.111134      2.518642
  H      -2.149114     -7.100680      1.310150
  C      -2.806200     -2.700185      2.415074
  C      -3.982623     -2.061148      1.584581
  C      -3.832220     -0.597866      1.353855
  S      -3.580294      0.115915     -0.102662
  C      -3.888042      0.308635      2.548924
  O      -3.960233     -0.091914      3.698111
  C      -1.436261     -2.403965      1.827511
  C      -1.176861     -2.374149      0.449565
  C       0.105746     -2.091650     -0.025823
  C       1.151175     -1.828309      0.861173
  C       0.871276     -1.852404      2.222892
  F       1.876119     -1.578293      3.099248
  C      -0.392334     -2.136612      2.724062
  C      -6.828459     -5.018264      4.145660
  C      -7.096348     -3.789078      3.249831
  C      -6.843690     -2.482453      3.954253
  S      -7.812124     -1.137999      3.753487
  C      -5.693949     -2.397527      4.789225
  O      -4.772088     -3.285137      4.811303
  C      -7.994849     -5.990572      4.182109
  C      -8.298398     -6.632835      5.389941
  C      -9.344781     -7.553942      5.464734
  C     -10.109208     -7.855606      4.335622
  C      -9.794849     -7.206725      3.146966
  F     -10.527084     -7.487644      2.033484
  C      -8.762547     -6.283268      3.045362
  C      -1.640131     -4.721003      6.065364
  C      -2.388653     -5.066949      7.419493
  C      -3.848332     -5.198991      7.139556
  S      -4.474463     -6.553454      6.364307
  C      -4.737801     -4.112637      7.607398
  O      -5.960612     -4.093007      7.550358
  C      -0.141316     -4.512603      6.240708
  C       0.658621     -4.477384      5.087661
  C       2.038338     -4.270101      5.181082
  C       2.646760     -4.092566      6.426883
  C       1.837560     -4.131358      7.554355
  F       2.409376     -3.964654      8.778827
  C       0.463261     -4.339479      7.490874
  H      -2.833369     -2.239801      3.407976
  H      -4.885265     -2.221003      2.191765
  H      -4.102309     -2.578152      0.624264
  H      -3.827235      1.392331      2.295960
  H      -1.984541     -2.535103     -0.264833
  H       0.292640     -2.062048     -1.100297
  H       2.157372     -1.592784      0.514079
  H      -0.574747     -2.157010      3.799806
  H      -6.732121     -4.663254      5.186003
  H      -6.440106     -3.852528      2.361732
  H      -8.127098     -3.779026      2.876869
  H      -5.553534     -1.504376      5.410734
  H      -7.700888     -6.401782      6.273691
  H      -9.574812     -8.040001      6.414111
  H     -10.934591     -8.566881      4.367799
  H      -8.569585     -5.808222      2.082413
  H      -2.745036     -3.031355      6.059061
  H      -1.977366     -5.997803      7.838911
  H      -2.211719     -4.248970      8.134944
  H      -4.183736     -3.263489      8.082883
  H       0.181094     -4.603071      4.113134
  H       2.647199     -4.237786      4.276906
  H       3.719217     -3.926803      6.528974
  H      -0.104918     -4.364820      8.420111
  N      -2.283751     -3.620518      5.368931
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.745658453647
  N      -3.060970     -4.115872      2.618280
  C      -2.806660     -5.011439      1.506271
  C      -2.248927     -6.300396      2.076065
  N      -3.158559     -6.763791      3.161984
  C      -4.389175     -7.367755      2.571825
  C      -5.574113     -7.070378      3.456131
  N      -5.540272     -5.652941      3.778023
  Mo     -3.686934     -4.880444      4.353195
  N      -1.988928     -5.679699      5.069459
  C      -1.532218     -7.036673      4.999675
  C      -2.481739     -7.757857      4.046252
  H      -1.564646     -7.534048      5.988546
  H      -0.482760     -7.077402      4.650749
  H      -3.270176     -8.261290      4.617072
  H      -1.968543     -8.505398      3.419753
  H      -6.493470     -7.335140      2.912450
  H      -5.571548     -7.705837      4.366172
  H      -4.555774     -6.906376      1.590968
  H      -4.233114     -8.447929      2.422948
  H      -2.072794     -4.585018      0.805809
  H      -3.731784     -5.201203      0.924278
  H      -1.268186     -6.101113      2.525931
  H      -2.144888     -7.091422      1.314508
  C      -2.815022     -2.692274      2.418580
  C      -3.987095     -2.051575      1.582814
  C      -3.833644     -0.588935      1.349524
  S      -3.576811      0.121540     -0.107718
  C      -3.882023      0.319211      2.543715
  O      -3.954430     -0.079596      3.693502
  C      -1.440282     -2.398051      1.841354
  C      -1.170296     -2.365017      0.465469
  C       0.117701     -2.089008      0.000953
  C       1.158384     -1.837104      0.896898
  C       0.868158     -1.864870      2.256448
  F       1.869276     -1.605606      3.141582
  C      -0.401522     -2.140688      2.746798
  C      -6.838502     -5.026925      4.146183
  C      -7.113720     -3.801086      3.248123
  C      -6.865118     -2.491202      3.948361
  S      -7.839164     -1.151295      3.743643
  C      -5.715004     -2.398222      4.781616
  O      -4.788558     -3.281299      4.805823
  C      -7.999893     -6.005054      4.185940
  C      -8.298335     -6.646866      5.395282
  C      -9.339768     -7.573300      5.473056
  C     -10.104153     -7.880919      4.345511
  C      -9.794876     -7.232403      3.155324
  F     -10.527113     -7.519069      2.043310
  C      -8.767623     -6.303650      3.050751
  C      -1.629816     -4.706831      6.053154
  C      -2.386839     -5.037704      7.406475
  C      -3.847898     -5.168688      7.126535
  S      -4.479825     -6.532733      6.370656
  C      -4.733806     -4.072731      7.578447
  O      -5.955526     -4.043793      7.506116
  C      -0.125707     -4.522950      6.231236
  C       0.673884     -4.495075      5.078227
  C       2.052464     -4.302243      5.168621
  C       2.665454     -4.134058      6.413379
  C       1.858329     -4.166672      7.542642
  F       2.434408     -4.008125      8.766232
  C       0.482014     -4.359438      7.481195
  H      -2.847567     -2.233421      3.411963
  H      -4.892187     -2.208024      2.187377
  H      -4.104801     -2.570333      0.623217
  H      -3.825451      1.402712      2.288860
  H      -1.973356     -2.519054     -0.255567
  H       0.313084     -2.057094     -1.071958
  H       2.169118     -1.608619      0.558325
  H      -0.591893     -2.166097      3.820961
  H      -6.743126     -4.669205      5.185611
  H      -6.459489     -3.864097      2.358502
  H      -8.145430     -3.796327      2.877754
  H      -5.577951     -1.501981      5.399651
  H      -7.700865     -6.411067      6.277824
  H      -9.565974     -8.058906      6.423596
  H     -10.925736     -8.596485      4.380034
  H      -8.578514     -5.829152      2.086749
  H      -2.733385     -2.945112      6.047412
  H      -1.981880     -5.968131      7.831682
  H      -2.205306     -4.216465      8.117191
  H      -4.176907     -3.214163      8.033537
  H       0.194759     -4.611321      4.105139
  H       2.658741     -4.272334      4.262381
  H       3.739763     -3.979198      6.513353
  H      -0.085209     -4.379427      8.411113
  N      -2.316746     -3.601403      5.383831
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.745598061496
  N      -3.045276     -4.126208      2.615274
  C      -2.786484     -5.022758      1.504928
  C      -2.238965     -6.314403      2.078294
  N      -3.155777     -6.770938      3.161269
  C      -4.388611     -7.367143      2.568065
  C      -5.573027     -7.067357      3.452661
  N      -5.533921     -5.650629      3.777554
  Mo     -3.677934     -4.884923      4.349504
  N      -1.987104     -5.694359      5.072863
  C      -1.534571     -7.052465      5.001011
  C      -2.488306     -7.768642      4.048609
  H      -1.566607     -7.550690      5.989468
  H      -0.485961     -7.096257      4.649804
  H      -3.281463     -8.264233      4.619767
  H      -1.980146     -8.521757      3.424668
  H      -6.493250     -7.327376      2.908207
  H      -5.573255     -7.704827      4.361299
  H      -4.552584     -6.900939      1.589000
  H      -4.237288     -8.447458      2.414990
  H      -2.045772     -4.599046      0.810007
  H      -3.707859     -5.208548      0.915903
  H      -1.258486     -6.121192      2.531332
  H      -2.137320     -7.106821      1.317854
  C      -2.811231     -2.700836      2.413696
  C      -3.988937     -2.073834      1.575307
  C      -3.866425     -0.605268      1.361960
  S      -3.617211      0.130906     -0.083765
  C      -3.959773      0.286100      2.566291
  O      -4.060784     -0.129338      3.708040
  C      -1.436824     -2.394672      1.841753
  C      -1.160536     -2.362622      0.467098
  C       0.128189     -2.080449      0.008258
  C       1.163537     -1.822751      0.908748
  C       0.867126     -1.850140      2.266988
  F       1.863700     -1.588380      3.156633
  C      -0.403822     -2.130080      2.751655
  C      -6.829760     -5.017945      4.143238
  C      -7.099296     -3.793372      3.241420
  C      -6.842948     -2.482391      3.937259
  S      -7.809203     -1.137335      3.726379
  C      -5.693856     -2.393115      4.771363
  O      -4.770541     -3.280042      4.798511
  C      -7.995212     -5.991100      4.186355
  C      -8.294666     -6.629397      5.397333
  C      -9.340160     -7.550938      5.478389
  C     -10.107767     -7.857051      4.352619
  C      -9.797503     -7.211986      3.160821
  F     -10.532957     -7.497087      2.050533
  C      -8.766182     -6.288120      3.052952
  C      -1.627347     -4.721175      6.055165
  C      -2.385537     -5.045485      7.410174
  C      -3.846124     -5.169224      7.129239
  S      -4.483576     -6.529828      6.373421
  C      -4.724733     -4.059164      7.560858
  O      -5.945381     -4.019782      7.478137
  C      -0.123104     -4.533241      6.231841
  C       0.673620     -4.499057      5.077270
  C       2.049862     -4.295137      5.163912
  C       2.665146     -4.125904      6.407368
  C       1.861624     -4.167709      7.538990
  F       2.439948     -4.007134      8.761195
  C       0.486551     -4.369074      7.480804
  H      -2.851623     -2.241887      3.406653
  H      -4.895702     -2.255957      2.170437
  H      -4.088520     -2.583576      0.608846
  H      -3.950714      1.373976      2.324071
  H      -1.959023     -2.524073     -0.257385
  H       0.328620     -2.049697     -1.063758
  H       2.174979     -1.590874      0.574611
  H      -0.599361     -2.154890      3.824834
  H      -6.732856     -4.657218      5.181394
  H      -6.446718     -3.862371      2.351060
  H      -8.131526     -3.783998      2.872547
  H      -5.552436     -1.495401      5.386639
  H      -7.694819     -6.394563      6.278503
  H      -9.567141     -8.033748      6.430178
  H     -10.932603     -8.568740      4.389740
  H      -8.576631     -5.815936      2.087905
  H      -2.738701     -2.953919      6.038888
  H      -1.985194     -5.976917      7.837562
  H      -2.199954     -4.222779      8.118234
  H      -4.164139     -3.205104      8.019889
  H       0.193188     -4.616516      4.105407
  H       2.652389     -4.256463      4.255442
  H       3.738500     -3.962835      6.504654
  H      -0.078397     -4.393632      8.411993
  N      -2.304335     -3.609190      5.381751
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.745734039238
  N      -3.045938     -4.121764      2.613668
  C      -2.780964     -5.016326      1.503065
  C      -2.237521     -6.309691      2.076528
  N      -3.157468     -6.765996      3.156719
  C      -4.389558     -7.360210      2.560463
  C      -5.573602     -7.066124      3.447326
  N      -5.536885     -5.650463      3.777299
  Mo     -3.682061     -4.881921      4.345814
  N      -1.993561     -5.693180      5.073568
  C      -1.538013     -7.049917      4.996629
  C      -2.493214     -7.764900      4.045028
  H      -1.565894     -7.551002      5.983727
  H      -0.490387     -7.090443      4.641986
  H      -3.287901     -8.257532      4.616643
  H      -1.986777     -8.520049      3.422148
  H      -6.493946     -7.325910      2.902978
  H      -5.571475     -7.706936      4.353610
  H      -4.554499     -6.888584      1.584132
  H      -4.237301     -8.439577      2.401411
  H      -2.035277     -4.591392      0.814149
  H      -3.698381     -5.199939      0.907277
  H      -1.257644     -6.119094      2.531934
  H      -2.135580     -7.101362      1.315364
  C      -2.811507     -2.695810      2.413943
  C      -3.987513     -2.066706      1.575100
  C      -3.853267     -0.601397      1.346055
  S      -3.611934      0.117328     -0.109754
  C      -3.921705      0.303446      2.541994
  O      -3.975846     -0.098990      3.691511
  C      -1.436608     -2.390965      1.842478
  C      -1.160215     -2.358229      0.467894
  C       0.128878     -2.077235      0.009353
  C       1.164470     -1.821373      0.910093
  C       0.867979     -1.849495      2.268298
  F       1.864636     -1.589334      3.158310
  C      -0.403353     -2.128293      2.752647
  C      -6.833606     -5.021918      4.146689
  C      -7.109946     -3.798298      3.245902
  C      -6.853111     -2.486723      3.940656
  S      -7.823300     -1.143744      3.732699
  C      -5.702321     -2.395136      4.771693
  O      -4.776200     -3.279820      4.796632
  C      -7.995428     -5.999275      4.193442
  C      -8.287909     -6.639694      5.405026
  C      -9.329902     -7.564880      5.489390
  C     -10.100920     -7.872630      4.366386
  C      -9.797617     -7.225417      3.173978
  F     -10.536525     -7.511985      2.066355
  C      -8.769893     -6.297913      3.062863
  C      -1.634913     -4.720834      6.056784
  C      -2.392649     -5.047715      7.412176
  C      -3.852905     -5.170935      7.131546
  S      -4.489672     -6.529391      6.372389
  C      -4.731060     -4.059345      7.560544
  O      -5.951119     -4.017069      7.471663
  C      -0.130544     -4.533196      6.233820
  C       0.665422     -4.494241      5.078861
  C       2.042497     -4.292744      5.166201
  C       2.658435     -4.130055      6.410113
  C       1.855352     -4.176283      7.541910
  F       2.434344     -4.022424      8.764637
  C       0.479967     -4.375747      7.483205
  H      -2.851501     -2.237113      3.407039
  H      -4.893138     -2.235660      2.175744
  H      -4.095530     -2.584555      0.613855
  H      -3.880272      1.388190      2.289415
  H      -1.958891     -2.518606     -0.256643
  H       0.329408     -2.045833     -1.062626
  H       2.176193     -1.590387      0.576183
  H      -0.598753     -2.153516      3.825852
  H      -6.734659     -4.660765      5.184432
  H      -6.461983     -3.865978      2.352143
  H      -8.144162     -3.791002      2.882541
  H      -5.561801     -1.497799      5.387479
  H      -7.685443     -6.403511      6.284023
  H      -9.551488     -8.049271      6.441647
  H     -10.923166     -8.587169      4.406123
  H      -8.585916     -5.824045      2.097565
  H      -2.747367     -2.954125      6.042192
  H      -1.992034     -5.980176      7.836953
  H      -2.206349     -4.226163      8.121406
  H      -4.170284     -3.205168      8.019160
  H       0.184348     -4.606642      4.106581
  H       2.644891     -4.250063      4.257819
  H       3.732023     -3.968632      6.507590
  H      -0.084511     -4.404871      8.414555
  N      -2.311041     -3.608787      5.384659
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.745677587083
  N      -3.049642     -4.113243      2.609872
  C      -2.775044     -5.005965      1.500080
  C      -2.236410     -6.300669      2.075238
  N      -3.159750     -6.756238      3.152508
  C      -4.390281     -7.350174      2.553383
  C      -5.574064     -7.063660      3.442796
  N      -5.541774     -5.649082      3.777724
  Mo     -3.689055     -4.874202      4.340245
  N      -2.002009     -5.682864      5.073889
  C      -1.541123     -7.037511      4.992174
  C      -2.498035     -7.754176      4.043590
  H      -1.562025     -7.540520      5.978361
  H      -0.495040     -7.073116      4.632272
  H      -3.293780     -8.242697      4.617285
  H      -1.993311     -8.512568      3.423279
  H      -6.494306     -7.324652      2.898864
  H      -5.568257     -7.707835      4.346691
  H      -4.557208     -6.873076      1.580001
  H      -4.235571     -8.428311      2.388054
  H      -2.022245     -4.579636      0.819692
  H      -3.686424     -5.187734      0.894555
  H      -1.257427     -6.112436      2.533522
  H      -2.133570     -7.092133      1.314008
  C      -2.815102     -2.686625      2.410801
  C      -3.985768     -2.056722      1.565843
  C      -3.832718     -0.597666      1.308937
  S      -3.586481      0.088309     -0.161748
  C      -3.858955      0.330239      2.488807
  O      -3.914476     -0.048766      3.646125
  C      -1.438243     -2.383754      1.843166
  C      -1.159250     -2.348414      0.469178
  C       0.130977     -2.067811      0.013617
  C       1.165037     -1.814519      0.916817
  C       0.865954     -1.845066      2.274403
  F       1.860806     -1.586251      3.166734
  C      -0.406459     -2.123967      2.755871
  C      -6.840388     -5.026463      4.149882
  C      -7.125624     -3.805874      3.248095
  C      -6.870091     -2.491887      3.939196
  S      -7.846950     -1.153330      3.732276
  C      -5.716710     -2.394211      4.765513
  O      -4.786907     -3.275754      4.789513
  C      -7.996774     -6.010059      4.201416
  C      -8.281633     -6.651290      5.414402
  C      -9.318600     -7.581703      5.503046
  C     -10.092129     -7.894028      4.383019
  C      -9.796462     -7.245944      3.189195
  F     -10.537873     -7.536916      2.084368
  C      -8.773876     -6.313275      3.073867
  C      -1.641506     -4.710427      6.057022
  C      -2.397135     -5.044615      7.412271
  C      -3.858457     -5.167498      7.136883
  S      -4.497334     -6.522591      6.374012
  C      -4.737926     -4.068145      7.594631
  O      -5.959247     -4.031870      7.521960
  C      -0.136004     -4.533799      6.235616
  C       0.659248     -4.486014      5.080359
  C       2.038947     -4.298702      5.169881
  C       2.656835     -4.157310      6.415436
  C       1.853890     -4.211024      7.546965
  F       2.434811     -4.079014      8.771327
  C       0.476689     -4.398236      7.486400
  H      -2.857743     -2.226001      3.402759
  H      -4.891486     -2.204002      2.171893
  H      -4.102973     -2.589342      0.613795
  H      -3.835735      1.409974      2.213592
  H      -1.956964     -2.505730     -0.257139
  H       0.333430     -2.033934     -1.057923
  H       2.177481     -1.583333      0.585242
  H      -0.603458     -2.151732      3.828770
  H      -6.739995     -4.663147      5.186611
  H      -6.482332     -3.872995      2.351011
  H      -8.161856     -3.802935      2.890401
  H      -5.577811     -1.495907      5.379773
  H      -7.677228     -6.411524      6.291041
  H      -9.534293     -8.066640      6.456378
  H     -10.910581     -8.612712      4.426121
  H      -8.595947     -5.838818      2.107726
  H      -2.736605     -2.950278      6.057424
  H      -1.995026     -5.980257      7.828231
  H      -2.207535     -4.228316      8.126623
  H      -4.175921     -3.215151      8.053957
  H       0.176495     -4.581596      4.106752
  H       2.641702     -4.249976      4.262068
  H       3.731876     -4.006776      6.514251
  H      -0.087376     -4.435997      8.417710
  N      -2.322664     -3.607814      5.390382
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.745852283609
  N      -3.040324     -4.120600      2.607512
  C      -2.762673     -5.014261      1.499153
  C      -2.230210     -6.310184      2.077084
  N      -3.157740     -6.760913      3.152858
  C      -4.389686     -7.350288      2.552291
  C      -5.573031     -7.062249      3.442046
  N      -5.537338     -5.648093      3.778825
  Mo     -3.683074     -4.876934      4.337983
  N      -2.000775     -5.692046      5.076838
  C      -1.542282     -7.047288      4.993745
  C      -2.501956     -7.760894      4.046142
  H      -1.562503     -7.550818      5.979689
  H      -0.496841     -7.084680      4.632047
  H      -3.300663     -8.243917      4.620359
  H      -2.000675     -8.523134      3.427740
  H      -6.493833     -7.320180      2.897644
  H      -5.568983     -7.707767      4.344970
  H      -4.555236     -6.870469      1.579961
  H      -4.237832     -8.428514      2.384624
  H      -2.005608     -4.589840      0.822318
  H      -3.671478     -5.194139      0.889324
  H      -1.251303     -6.125576      2.537016
  H      -2.129080     -7.102866      1.316885
  C      -2.814867     -2.692775      2.406528
  C      -3.989447     -2.073702      1.558812
  C      -3.860157     -0.609749      1.317330
  S      -3.621180      0.096186     -0.145103
  C      -3.922713      0.305941      2.505439
  O      -3.968955     -0.085481      3.659054
  C      -1.438173     -2.380872      1.843253
  C      -1.153992     -2.347031      0.470252
  C       0.136669     -2.061337      0.019121
  C       1.166264     -1.802355      0.925819
  C       0.862180     -1.832031      2.282317
  F       1.853134     -1.569862      3.178059
  C      -0.411053     -2.114722      2.759373
  C      -6.834646     -5.020532      4.147656
  C      -7.115102     -3.801157      3.242334
  C      -6.855004     -2.486015      3.929946
  S      -7.827162     -1.144454      3.718067
  C      -5.702823     -2.390530      4.757349
  O      -4.775290     -3.274927      4.783796
  C      -7.994002     -6.000618      4.200629
  C      -8.281394     -6.638612      5.414742
  C      -9.321414     -7.565472      5.504766
  C     -10.095567     -7.877420      4.385060
  C      -9.797402     -7.232534      3.190133
  F     -10.539408     -7.523110      2.085604
  C      -8.771753     -6.303406      3.073410
  C      -1.638712     -4.719553      6.058674
  C      -2.394672     -5.048293      7.415652
  C      -3.855826     -5.166809      7.140926
  S      -4.498758     -6.519645      6.378864
  C      -4.730250     -4.058124      7.586013
  O      -5.950804     -4.014659      7.506590
  C      -0.132992     -4.541509      6.236171
  C       0.659925     -4.488364      5.079682
  C       2.037969     -4.294267      5.166330
  C       2.658131     -4.153889      6.410968
  C       1.858066     -4.214786      7.544176
  F       2.441072     -4.083091      8.767567
  C       0.481537     -4.407195      7.486156
  H      -2.863946     -2.231662      3.397892
  H      -4.896970     -2.241178      2.157154
  H      -4.091737     -2.599521      0.601276
  H      -3.900208      1.388574      2.241689
  H      -1.947935     -2.510697     -0.258790
  H       0.343158     -2.028877     -1.051695
  H       2.179130     -1.568078      0.597714
  H      -0.612080     -2.141757      3.831501
  H      -6.734218     -4.654666      5.183394
  H      -6.472030     -3.872781      2.345467
  H      -8.151333     -3.795236      2.884653
  H      -5.561104     -1.491090      5.369576
  H      -7.676626     -6.398994      6.291158
  H      -9.539090     -8.047826      6.458964
  H     -10.916407     -8.593315      4.429247
  H      -8.592020     -5.831229      2.106489
  H      -2.737884     -2.953668      6.050426
  H      -1.995209     -5.984278      7.833382
  H      -2.201929     -4.230577      8.127582
  H      -4.165414     -3.207444      8.046112
  H       0.175914     -4.583518      4.106967
  H       2.637911     -4.239058      4.256992
  H       3.732657     -3.998429      6.507795
  H      -0.080581     -4.448613      8.418480
  N      -2.315135     -3.612104      5.388644
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.745892957483
  N      -3.033132     -4.122345      2.604119
  C      -2.746914     -5.014222      1.496422
  C      -2.223838     -6.313192      2.075986
  N      -3.157469     -6.759755      3.147950
  C      -4.390425     -7.342654      2.543705
  C      -5.572204     -7.059422      3.437219
  N      -5.535334     -5.646992      3.781860
  Mo     -3.680709     -4.876716      4.332765
  N      -2.006140     -5.701093      5.081141
  C      -1.546253     -7.055087      4.989894
  C      -2.509927     -7.763588      4.043189
  H      -1.561574     -7.563295      5.973521
  H      -0.502422     -7.090084      4.623093
  H      -3.312742     -8.238938      4.618076
  H      -2.013720     -8.530802      3.426845
  H      -6.494034     -7.313747      2.892918
  H      -5.566774     -7.710264      4.336261
  H      -4.556476     -6.854738      1.575425
  H      -4.240411     -8.419879      2.367576
  H      -1.981188     -4.590089      0.829064
  H      -3.649459     -5.190024      0.876309
  H      -1.245346     -6.134833      2.539243
  H      -2.124520     -7.105853      1.315530
  C      -2.814575     -2.692986      2.403458
  C      -3.988798     -2.080864      1.550548
  C      -3.866508     -0.616869      1.304822
  S      -3.632459      0.085191     -0.160265
  C      -3.931386      0.303085      2.489608
  O      -3.970221     -0.083768      3.644984
  C      -1.437016     -2.375099      1.845746
  C      -1.147317     -2.341101      0.473880
  C       0.144168     -2.051353      0.027791
  C       1.169311     -1.788636      0.938476
  C       0.859913     -1.818907      2.293755
  F       1.846470     -1.553796      3.193477
  C      -0.414364     -2.105253      2.765796
  C      -6.832066     -5.018994      4.151974
  C      -7.115342     -3.801115      3.245308
  C      -6.850479     -2.484695      3.929407
  S      -7.823559     -1.142927      3.718491
  C      -5.697521     -2.390023      4.754333
  O      -4.769782     -3.275549      4.779051
  C      -7.990548     -5.999985      4.209492
  C      -8.273656     -6.637309      5.424991
  C      -9.313126     -7.564362      5.519153
  C     -10.091010     -7.877269      4.402292
  C      -9.797071     -7.233088      3.205962
  F     -10.542824     -7.524424      2.104155
  C      -8.772078     -6.303744      3.085165
  C      -1.644029     -4.730448      6.063473
  C      -2.399462     -5.055541      7.423031
  C      -3.859665     -5.170345      7.148676
  S      -4.504409     -6.518969      6.383966
  C      -4.727627     -4.045023      7.564608
  O      -5.945236     -3.986056      7.458346
  C      -0.138307     -4.549684      6.239714
  C       0.651088     -4.485335      5.081386
  C       2.028730     -4.289371      5.165655
  C       2.652420     -4.158216      6.409686
  C       1.855864     -4.230487      7.544624
  F       2.442014     -4.107781      8.767447
  C       0.479432     -4.424883      7.488975
  H      -2.869902     -2.231142      3.394032
  H      -4.897781     -2.251304      2.145907
  H      -4.085015     -2.609604      0.593989
  H      -3.924393      1.384725      2.220983
  H      -1.937644     -2.508987     -0.258146
  H       0.354873     -2.018914     -1.042208
  H       2.182773     -1.551422      0.614339
  H      -0.619219     -2.132667      3.837195
  H      -6.729215     -4.650965      5.186545
  H      -6.477432     -3.875119      2.345075
  H      -8.153632     -3.794393      2.893623
  H      -5.553870     -1.491330      5.367063
  H      -7.666204     -6.396701      6.299265
  H      -9.527543     -8.046012      6.474449
  H     -10.911575     -8.593273      4.449756
  H      -8.595958     -5.831857      2.117445
  H      -2.750558     -2.961830      6.046577
  H      -2.001577     -5.991869      7.841484
  H      -2.203863     -4.236122      8.132263
  H      -4.159898     -3.193891      8.020222
  H       0.164755     -4.573929      4.109250
  H       2.626142     -4.225065      4.255230
  H       3.726890     -4.001216      6.504546
  H      -0.079766     -4.475318      8.422598
  N      -2.313127     -3.616636      5.389604
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.745984433214
  N      -3.021674     -4.124061      2.596782
  C      -2.720188     -5.015089      1.492287
  C      -2.211872     -6.317448      2.077429
  N      -3.155711     -6.755883      3.143439
  C      -4.389105     -7.331017      2.533678
  C      -5.569504     -7.054570      3.431342
  N      -5.531989     -5.644283      3.785608
  Mo     -3.678149     -4.872378      4.323004
  N      -2.015129     -5.707190      5.088578
  C      -1.551929     -7.059113      4.987823
  C      -2.521250     -7.762965      4.044612
  H      -1.558506     -7.572063      5.968995
  H      -0.510796     -7.090246      4.612687
  H      -3.330372     -8.224682      4.621787
  H      -2.032734     -8.539516      3.433866
  H      -6.492205     -7.304893      2.886825
  H      -5.562456     -7.712027      4.325478
  H      -4.555519     -6.832556      1.570730
  H      -4.240785     -8.406768      2.346554
  H      -1.940403     -4.592345      0.840291
  H      -3.611733     -5.186139      0.855356
  H      -1.234650     -6.147509      2.546525
  H      -2.114201     -7.111438      1.318150
  C      -2.816519     -2.692279      2.393785
  C      -3.990791     -2.095297      1.531016
  C      -3.884973     -0.630709      1.279849
  S      -3.659853      0.067249     -0.188578
  C      -3.963075      0.294969      2.459532
  O      -3.983919     -0.085026      3.617565
  C      -1.437830     -2.363447      1.845407
  C      -1.138669     -2.330246      0.475520
  C       0.154074     -2.033449      0.037881
  C       1.171419     -1.763527      0.955202
  C       0.852847     -1.793763      2.308360
  F       1.832027     -1.523478      3.214577
  C      -0.423154     -2.086034      2.772013
  C      -6.828984     -5.014923      4.152683
  C      -7.114397     -3.802019      3.239653
  C      -6.844191     -2.481429      3.915006
  S      -7.818109     -1.140136      3.698047
  C      -5.691011     -2.384515      4.736973
  O      -4.762841     -3.271580      4.763227
  C      -7.986347     -5.996994      4.216857
  C      -8.265905     -6.630454      5.435219
  C      -9.305083     -7.557195      5.535411
  C     -10.086394     -7.873630      4.421924
  C      -9.796142     -7.233127      3.222759
  F     -10.545408     -7.527592      2.124147
  C      -8.771496     -6.304187      3.095986
  C      -1.649334     -4.737196      6.068555
  C      -2.401968     -5.059613      7.432419
  C      -3.862533     -5.168127      7.165902
  S      -4.514813     -6.508522      6.397324
  C      -4.722772     -4.036085      7.581887
  O      -5.941199     -3.975960      7.489857
  C      -0.142434     -4.562573      6.243726
  C       0.641765     -4.480919      5.082918
  C       2.019447     -4.288621      5.163712
  C       2.649574     -4.179753      6.406915
  C       1.858465     -4.270552      7.544202
  F       2.450459     -4.169508      8.766186
  C       0.481205     -4.461181      7.491932
  H      -2.883423     -2.227663      3.382086
  H      -4.902330     -2.274294      2.120190
  H      -4.073861     -2.628373      0.575635
  H      -3.974459      1.374880      2.184245
  H      -1.922564     -2.506165     -0.261546
  H       0.372042     -2.001833     -1.030688
  H       2.185828     -1.521428      0.637705
  H      -0.634787     -2.113360      3.842087
  H      -6.724983     -4.640655      5.184600
  H      -6.482112     -3.882242      2.336147
  H      -8.154890     -3.795227      2.894437
  H      -5.544869     -1.484423      5.346777
  H      -7.656096     -6.386805      6.306943
  H      -9.516755     -8.035668      6.492919
  H     -10.906930     -8.589335      4.474162
  H      -8.598702     -5.834755      2.126475
  H      -2.752364     -2.962055      6.046315
  H      -2.005362     -5.998708      7.845616
  H      -2.197790     -4.241727      8.141012
  H      -4.150994     -3.196761      8.053949
  H       0.151195     -4.553069      4.111674
  H       2.612658     -4.209138      4.251700
  H       3.724723     -4.025864      6.499068
  H      -0.073586     -4.526069      8.427274
  N      -2.314653     -3.622086      5.394473
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.746104142147
  N      -3.003589     -4.126141      2.584342
  C      -2.679463     -5.016760      1.485648
  C      -2.192967     -6.323499      2.080104
  N      -3.151490     -6.748797      3.137778
  C      -4.385196     -7.314295      2.521072
  C      -5.563362     -7.048109      3.425337
  N      -5.525147     -5.640871      3.793243
  Mo     -3.674466     -4.863801      4.306135
  N      -2.031662     -5.713611      5.103991
  C      -1.560322     -7.061023      4.987893
  C      -2.536525     -7.759179      4.049489
  H      -1.552702     -7.581646      5.964815
  H      -0.523258     -7.083814      4.600410
  H      -3.354957     -8.199830      4.630052
  H      -2.058847     -8.549917      3.448534
  H      -6.487286     -7.292893      2.880645
  H      -5.553542     -7.714946      4.312255
  H      -4.553085     -6.801952      1.565536
  H      -4.238544     -8.387870      2.319311
  H      -1.879136     -4.596890      0.856881
  H      -3.554103     -5.181849      0.824499
  H      -1.217588     -6.165703      2.557333
  H      -2.097986     -7.120143      1.323245
  C      -2.818947     -2.690791      2.377345
  C      -3.995042     -2.116677      1.502997
  C      -3.919916     -0.650015      1.250866
  S      -3.711746      0.049325     -0.219370
  C      -4.022148      0.277954      2.427232
  O      -4.012759     -0.096070      3.587208
  C      -1.440190     -2.344469      1.840216
  C      -1.129667     -2.311238      0.472736
  C       0.163907     -2.004048      0.045151
  C       1.171678     -1.724765      0.970273
  C       0.842218     -1.755834      2.320791
  F       1.812434     -1.479934      3.234951
  C      -0.435468     -2.056451      2.774354
  C      -6.823334     -5.008451      4.151192
  C      -7.110202     -3.805162      3.224992
  C      -6.833018     -2.476427      3.884214
  S      -7.808763     -1.136868      3.652568
  C      -5.681100     -2.374401      4.702731
  O      -4.752453     -3.264641      4.733166
  C      -7.979230     -5.991962      4.225079
  C      -8.256598     -6.616466      5.448596
  C      -9.295819     -7.542154      5.557703
  C     -10.079662     -7.866479      4.448253
  C      -9.791871     -7.234638      3.243972
  F     -10.543815     -7.536342      2.149126
  C      -8.767202     -6.306952      3.108359
  C      -1.658518     -4.743972      6.079465
  C      -2.404083     -5.065061      7.451631
  C      -3.865484     -5.163602      7.202403
  S      -4.531723     -6.488632      6.426889
  C      -4.713453     -4.026174      7.633425
  O      -5.929463     -3.947110      7.531213
  C      -0.149303     -4.584494      6.253253
  C       0.626883     -4.474409      5.089335
  C       2.004232     -4.288987      5.164580
  C       2.645096     -4.219157      6.405778
  C       1.862634     -4.341591      7.545733
  F       2.463927     -4.278866      8.765829
  C       0.483821     -4.524522      7.498878
  H      -2.901446     -2.222712      3.362420
  H      -4.909543     -2.315334      2.081758
  H      -4.056083     -2.651348      0.546826
  H      -4.062683      1.355871      2.146915
  H      -1.905389     -2.498680     -0.270180
  H       0.390446     -1.973055     -1.021660
  H       2.186926     -1.475933      0.660766
  H      -0.654616     -2.084143      3.842857
  H      -6.719743     -4.622262      5.178243
  H      -6.485653     -3.897239      2.317501
  H      -8.153650     -3.798722      2.888663
  H      -5.531056     -1.471612      5.307110
  H      -7.645493     -6.366084      6.317389
  H      -9.505839     -8.013285      6.519222
  H     -10.900494     -8.581305      4.507510
  H      -8.596997     -5.843655      2.135451
  H      -2.742049     -2.965948      6.058626
  H      -2.007514     -6.009406      7.852050
  H      -2.184087     -4.251312      8.160227
  H      -4.129135     -3.186470      8.089130
  H       0.129745     -4.517824      4.120077
  H       2.591222     -4.183308      4.251139
  H       3.721427     -4.071335      6.493630
  H      -0.063653     -4.613603      8.436521
  N      -2.320057     -3.635648      5.406784
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.746363934458
  N      -2.991940     -4.122023      2.575129
  C      -2.646238     -5.011660      1.481734
  C      -2.176773     -6.322015      2.082780
  N      -3.148351     -6.739292      3.131066
  C      -4.380642     -7.296722      2.505759
  C      -5.557243     -7.044213      3.416586
  N      -5.520533     -5.640705      3.801323
  Mo     -3.675255     -4.854015      4.290964
  N      -2.053115     -5.720172      5.120797
  C      -1.570650     -7.061714      4.987437
  C      -2.550467     -7.753740      4.050391
  H      -1.550056     -7.592172      5.958719
  H      -0.536917     -7.073134      4.590323
  H      -3.377038     -8.177640      4.632001
  H      -2.081354     -8.555052      3.456876
  H      -6.481890     -7.283781      2.871095
  H      -5.544134     -7.721894      4.294899
  H      -4.550065     -6.769796      1.558349
  H      -4.233486     -8.367298      2.288051
  H      -1.829103     -4.592847      0.874113
  H      -3.505167     -5.172295      0.799376
  H      -1.204282     -6.173062      2.568802
  H      -2.081164     -7.119532      1.326899
  C      -2.819923     -2.683854      2.366348
  C      -3.995446     -2.121063      1.485923
  C      -3.926205     -0.656714      1.216947
  S      -3.734866      0.024454     -0.263950
  C      -4.007233      0.286827      2.382861
  O      -3.958982     -0.069794      3.547189
  C      -1.440950     -2.328490      1.836381
  C      -1.124477     -2.291609      0.470392
  C       0.169382     -1.977353      0.048996
  C       1.171791     -1.694709      0.978985
  C       0.836614     -1.730173      2.327985
  F       1.801179     -1.451134      3.247191
  C      -0.441639     -2.037553      2.775311
  C      -6.821190     -5.009021      4.152097
  C      -7.113137     -3.814650      3.215108
  C      -6.833075     -2.478656      3.861191
  S      -7.817643     -1.144835      3.621759
  C      -5.683121     -2.370670      4.677299
  O      -4.751472     -3.261687      4.709769
  C      -7.973256     -5.996520      4.235747
  C      -8.246459     -6.613055      5.464244
  C      -9.283426     -7.540165      5.582385
  C     -10.069359     -7.873949      4.477231
  C      -9.785951     -7.249797      3.267950
  F     -10.540207     -7.560230      2.177121
  C      -8.763596     -6.320911      3.123388
  C      -1.675874     -4.752410      6.092695
  C      -2.411860     -5.072844      7.474998
  C      -3.873187     -5.165209      7.242983
  S      -4.549306     -6.473859      6.455994
  C      -4.708990     -4.015226      7.669023
  O      -5.923348     -3.924444      7.564621
  C      -0.165081     -4.598452      6.262090
  C       0.601919     -4.465365      5.094126
  C       1.981056     -4.290831      5.161878
  C       2.633003     -4.253669      6.399070
  C       1.859377     -4.398271      7.542144
  F       2.470955     -4.369085      8.758383
  C       0.478762     -4.571966      7.503003
  H      -2.910817     -2.214366      3.349815
  H      -4.910228     -2.316790      2.065437
  H      -4.054193     -2.665359      0.534993
  H      -4.078832      1.359314      2.088268
  H      -1.895772     -2.483767     -0.275964
  H       0.400415     -1.943491     -1.016764
  H       2.187127     -1.440297      0.674393
  H      -0.664678     -2.066328      3.842978
  H      -6.718163     -4.612218      5.174722
  H      -6.496259     -3.915332      2.303534
  H      -8.159475     -3.810915      2.887748
  H      -5.533091     -1.467804      5.280966
  H      -7.634389     -6.354746      6.329987
  H      -9.490274     -8.004709      6.547792
  H     -10.888678     -8.589879      4.543595
  H      -8.597433     -5.863230      2.147143
  H      -2.758436     -2.969772      6.066838
  H      -2.012079     -6.020089      7.864857
  H      -2.178110     -4.260743      8.181027
  H      -4.116876     -3.183868      8.129873
  H       0.096696     -4.484799      4.128216
  H       2.562128     -4.168676      4.246688
  H       3.710963     -4.114729      6.480917
  H      -0.060421     -4.680709      8.443330
  N      -2.332824     -3.643409      5.419923
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.746837143756
  N      -2.995160     -4.109662      2.567799
  C      -2.632082     -4.999524      1.479596
  C      -2.167027     -6.309808      2.084889
  N      -3.145044     -6.728373      3.126290
  C      -4.375099     -7.284031      2.495560
  C      -5.550588     -7.045027      3.412058
  N      -5.515409     -5.645326      3.814031
  Mo     -3.679383     -4.841825      4.278988
  N      -2.079223     -5.726594      5.141739
  C      -1.581288     -7.060157      4.992514
  C      -2.554627     -7.746924      4.047435
  H      -1.554971     -7.602055      5.957223
  H      -0.547368     -7.056673      4.595971
  H      -3.386027     -8.167217      4.625088
  H      -2.085381     -8.549250      3.455707
  H      -6.475552     -7.279262      2.865097
  H      -5.535346     -7.732906      4.281725
  H      -4.546887     -6.748000      1.553675
  H      -4.224562     -8.352066      2.267404
  H      -1.806646     -4.579190      0.884319
  H      -3.480870     -5.161802      0.784872
  H      -1.198176     -6.160338      2.578235
  H      -2.064699     -7.106615      1.329061
  C      -2.830834     -2.670070      2.354146
  C      -3.994158     -2.116900      1.454473
  C      -3.914742     -0.658105      1.157165
  S      -3.715511     -0.011121     -0.337705
  C      -3.972168      0.312624      2.302403
  O      -3.904809     -0.016472      3.473669
  C      -1.446624     -2.312260      1.841522
  C      -1.113869     -2.273975      0.479549
  C       0.183620     -1.954386      0.073759
  C       1.173360     -1.666552      1.015772
  C       0.821890     -1.703353      2.360620
  F       1.772861     -1.416444      3.291446
  C      -0.459981     -2.017689      2.792462
  C      -6.819267     -5.014422      4.154282
  C      -7.113594     -3.828823      3.205133
  C      -6.839975     -2.484649      3.840795
  S      -7.843648     -1.163820      3.596679
  C      -5.692115     -2.368108      4.653969
  O      -4.759788     -3.263031      4.687964
  C      -7.968433     -6.004755      4.245391
  C      -8.244985     -6.607852      5.479738
  C      -9.281254     -7.534880      5.605041
  C     -10.063243     -7.882073      4.501317
  C      -9.776546     -7.271259      3.285988
  F     -10.527237     -7.594244      2.196364
  C      -8.754831     -6.342884      3.134294
  C      -1.695540     -4.761626      6.108686
  C      -2.410288     -5.084518      7.508132
  C      -3.872390     -5.174213      7.305967
  S      -4.562684     -6.460926      6.503326
  C      -4.693484     -4.009965      7.729017
  O      -5.906453     -3.909987      7.630795
  C      -0.182551     -4.609229      6.265362
  C       0.568147     -4.454065      5.088833
  C       1.950191     -4.297359      5.138818
  C       2.621571     -4.295606      6.366610
  C       1.863596     -4.457950      7.517217
  F       2.493671     -4.466795      8.724325
  C       0.480320     -4.617440      7.495991
  H      -2.936589     -2.195949      3.333662
  H      -4.915416     -2.298069      2.028431
  H      -4.047478     -2.677251      0.512436
  H      -4.070707      1.376222      1.984351
  H      -1.875794     -2.467634     -0.276078
  H       0.427141     -1.919069     -0.989171
  H       2.190811     -1.406378      0.723454
  H      -0.694984     -2.045574      3.857617
  H      -6.719143     -4.606881      5.172548
  H      -6.497060     -3.936678      2.294333
  H      -8.160257     -3.831564      2.878875
  H      -5.542188     -1.467013      5.259463
  H      -7.637043     -6.338396      6.345078
  H      -9.490826     -7.988393      6.575080
  H     -10.882145     -8.597919      4.573267
  H      -8.586832     -5.895316      2.153695
  H      -2.784265     -2.976638      6.082879
  H      -1.999785     -6.032899      7.883651
  H      -2.158408     -4.273298      8.208826
  H      -4.092146     -3.188137      8.195065
  H       0.047690     -4.445913      4.130876
  H       2.520645     -4.164692      4.218424
  H       3.702248     -4.171550      6.434733
  H      -0.043508     -4.744901      8.442574
  N      -2.355548     -3.646732      5.437976
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.747495272557
  N      -2.995788     -4.089919      2.556266
  C      -2.616812     -4.980790      1.473071
  C      -2.155553     -6.291785      2.081033
  N      -3.141847     -6.715108      3.112550
  C      -4.368850     -7.268792      2.474900
  C      -5.542886     -7.044371      3.397899
  N      -5.508738     -5.649029      3.818056
  Mo     -3.683845     -4.827137      4.259066
  N      -2.110353     -5.735399      5.158484
  C      -1.599546     -7.061790      4.994744
  C      -2.561769     -7.739955      4.034211
  H      -1.575863     -7.616069      5.952437
  H      -0.562552     -7.045553      4.606987
  H      -3.400069     -8.160092      4.602674
  H      -2.089561     -8.540542      3.442864
  H      -6.468660     -7.273071      2.850355
  H      -5.524825     -7.742523      4.258669
  H      -4.542615     -6.723844      1.538525
  H      -4.214679     -8.334111      2.236279
  H      -1.785139     -4.558832      0.887605
  H      -3.456886     -5.144672      0.768237
  H      -1.191942     -6.140832      2.584536
  H      -2.043103     -7.086105      1.323929
  C      -2.837095     -2.648951      2.336892
  C      -3.986815     -2.105033      1.416684
  C      -3.895478     -0.652642      1.090163
  S      -3.684848     -0.040882     -0.417743
  C      -3.939283      0.345931      2.212210
  O      -3.864030      0.045714      3.390459
  C      -1.446422     -2.291475      1.842829
  C      -1.094242     -2.259057      0.485791
  C       0.208298     -1.938524      0.097206
  C       1.183548     -1.643163      1.051976
  C       0.812689     -1.674250      2.391795
  F       1.748520     -1.377804      3.334925
  C      -0.474297     -1.990612      2.806525
  C      -6.814452     -5.020573      4.156284
  C      -7.117845     -3.843705      3.196757
  C      -6.849421     -2.490838      3.820390
  S      -7.876878     -1.185877      3.577275
  C      -5.700091     -2.363740      4.624655
  O      -4.766970     -3.262820      4.658791
  C      -7.959197     -6.014402      4.262907
  C      -8.228403     -6.605312      5.504687
  C      -9.261769     -7.533550      5.644767
  C     -10.048363     -7.893994      4.548699
  C      -9.769096     -7.295034      3.325704
  F     -10.524816     -7.630309      2.243330
  C      -8.750335     -6.366007      3.159342
  C      -1.722145     -4.776923      6.124979
  C      -2.416603     -5.107451      7.540853
  C      -3.877915     -5.190163      7.366555
  S      -4.583504     -6.448581      6.541472
  C      -4.682431     -4.011204      7.789150
  O      -5.893279     -3.899599      7.694043
  C      -0.207023     -4.626639      6.272384
  C       0.529932     -4.448015      5.089879
  C       1.913878     -4.302632      5.125001
  C       2.601085     -4.333248      6.343822
  C       1.856491     -4.515798      7.499701
  F       2.501592     -4.557894      8.698090
  C       0.471636     -4.665973      7.493417
  H      -2.957987     -2.169864      3.312185
  H      -4.915215     -2.270206      1.983871
  H      -4.035363     -2.681492      0.484029
  H      -4.054230      1.400153      1.869402
  H      -1.844878     -2.457832     -0.279728
  H       0.467028     -1.907793     -0.962267
  H       2.204233     -1.380987      0.773104
  H      -0.724156     -2.011106      3.868451
  H      -6.711124     -4.602533      5.169475
  H      -6.506166     -3.957968      2.283748
  H      -8.166433     -3.854556      2.876837
  H      -5.547804     -1.463919      5.230531
  H      -7.617722     -6.325025      6.364777
  H      -9.465496     -7.977216      6.620572
  H     -10.865351     -8.610741      4.632261
  H      -8.589139     -5.927461      2.173538
  H      -2.816774     -2.989276      6.106928
  H      -1.996789     -6.058873      7.897902
  H      -2.145708     -4.300061      8.238744
  H      -4.071211     -3.200857      8.262489
  H      -0.003567     -4.413308      4.139788
  H       2.474584     -4.155627      4.200856
  H       3.683467     -4.219072      6.400576
  H      -0.038674     -4.812374      8.444568
  N      -2.383047     -3.659085      5.461972
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.749155349472
  N      -3.005319     -4.060194      2.562468
  C      -2.612858     -4.958495      1.486302
  C      -2.148675     -6.268373      2.094004
  N      -3.143322     -6.703612      3.110939
  C      -4.363673     -7.253420      2.458588
  C      -5.538766     -7.042305      3.380659
  N      -5.500319     -5.653686      3.824412
  Mo     -3.688415     -4.810050      4.258373
  N      -2.137079     -5.748915      5.177664
  C      -1.624011     -7.072972      5.004528
  C      -2.576027     -7.738819      4.026547
  H      -1.612820     -7.635450      5.957749
  H      -0.581966     -7.051718      4.632376
  H      -3.420691     -8.165453      4.581345
  H      -2.099203     -8.533210      3.430803
  H      -6.464588     -7.259939      2.828397
  H      -5.524643     -7.752473      4.231007
  H      -4.533476     -6.699048      1.527170
  H      -4.206785     -8.315954      2.209164
  H      -1.781922     -4.534833      0.901687
  H      -3.448212     -5.129103      0.778228
  H      -1.192073     -6.113457      2.610183
  H      -2.021310     -7.056736      1.332881
  C      -2.855889     -2.620016      2.319722
  C      -3.989666     -2.103053      1.363333
  C      -3.882568     -0.663966      0.984069
  S      -3.630408     -0.113124     -0.542779
  C      -3.938452      0.378519      2.062553
  O      -3.890440      0.128773      3.254270
  C      -1.454668     -2.266243      1.848746
  C      -1.072191     -2.263375      0.499600
  C       0.237852     -1.947147      0.132822
  C       1.190328     -1.625740      1.101755
  C       0.789766     -1.626903      2.433281
  F       1.702877     -1.303023      3.389461
  C      -0.504827     -1.939522      2.826539
  C      -6.807423     -5.025821      4.164600
  C      -7.109764     -3.851588      3.195978
  C      -6.848126     -2.490640      3.808702
  S      -7.900752     -1.205158      3.566544
  C      -5.697205     -2.349738      4.603371
  O      -4.768532     -3.254877      4.642716
  C      -7.953190     -6.019376      4.269810
  C      -8.231976     -6.604119      5.512504
  C      -9.267952     -7.530062      5.649919
  C     -10.047869     -7.894372      4.550411
  C      -9.759838     -7.300964      3.326802
  F     -10.509215     -7.639332      2.240966
  C      -8.738468     -6.374370      3.163132
  C      -1.741157     -4.805936      6.153833
  C      -2.394113     -5.164009      7.589574
  C      -3.857848     -5.218048      7.458620
  S      -4.602181     -6.427626      6.600822
  C      -4.634483     -4.044894      7.951964
  O      -5.844389     -3.913323      7.884926
  C      -0.223389     -4.650319      6.274637
  C       0.486091     -4.435304      5.081060
  C       1.871425     -4.284944      5.089662
  C       2.584725     -4.342531      6.291837
  C       1.866144     -4.557083      7.458895
  F       2.536395     -4.621544      8.642080
  C       0.482544     -4.715568      7.478916
  H      -2.999573     -2.123410      3.283634
  H      -4.929339     -2.247461      1.917547
  H      -4.024073     -2.709108      0.449046
  H      -4.017200      1.420079      1.673180
  H      -1.804822     -2.480984     -0.277919
  H       0.520022     -1.939703     -0.921067
  H       2.215939     -1.365490      0.839609
  H      -0.777005     -1.936582      3.883127
  H      -6.705601     -4.605987      5.175587
  H      -6.495725     -3.970824      2.285520
  H      -8.157715     -3.868796      2.873737
  H      -5.542545     -1.450319      5.208415
  H      -7.628100     -6.320333      6.375748
  H      -9.479054     -7.968440      6.626562
  H     -10.866672     -8.609315      4.631861
  H      -8.571081     -5.939859      2.176580
  H      -2.844002     -3.011237      6.170427
  H      -1.969003     -6.127396      7.905499
  H      -2.088850     -4.375748      8.295203
  H      -3.997936     -3.251493      8.420933
  H      -0.070454     -4.374530      4.144949
  H       2.409987     -4.111953      4.156949
  H       3.667488     -4.223592      6.328288
  H      -0.004145     -4.888584      8.437801
  N      -2.420338     -3.672784      5.518294
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.749915492441
  N      -3.022735     -4.022721      2.566267
  C      -2.631066     -4.929287      1.492812
  C      -2.150619     -6.235613      2.095334
  N      -3.146010     -6.693095      3.101228
  C      -4.359909     -7.246576      2.440009
  C      -5.536450     -7.043222      3.359562
  N      -5.494371     -5.659154      3.817925
  Mo     -3.696024     -4.793897      4.253878
  N      -2.160999     -5.760448      5.184842
  C      -1.650547     -7.085016      5.011273
  C      -2.580801     -7.738150      4.004385
  H      -1.668380     -7.653775      5.960918
  H      -0.598423     -7.064959      4.670573
  H      -3.428432     -8.187610      4.537578
  H      -2.088186     -8.514520      3.398197
  H      -6.462039     -7.253953      2.804057
  H      -5.526327     -7.759333      4.204416
  H      -4.526027     -6.692876      1.507788
  H      -4.198507     -8.308403      2.190708
  H      -1.813388     -4.502695      0.892416
  H      -3.474051     -5.110544      0.797194
  H      -1.201461     -6.067672      2.621923
  H      -2.003264     -7.015415      1.328836
  C      -2.868612     -2.584834      2.304263
  C      -3.982405     -2.081418      1.315989
  C      -3.844211     -0.657212      0.891083
  S      -3.538918     -0.163541     -0.647079
  C      -3.914160      0.424331      1.927605
  O      -3.921523      0.220088      3.129034
  C      -1.455382     -2.246123      1.853954
  C      -1.044335     -2.278882      0.513848
  C       0.274641     -1.976382      0.167238
  C       1.207064     -1.632297      1.147509
  C       0.778198     -1.597105      2.469690
  F       1.671290     -1.248210      3.435907
  C      -0.525190     -1.897085      2.843169
  C      -6.800742     -5.034178      4.170672
  C      -7.108850     -3.858668      3.200242
  C      -6.857935     -2.492713      3.809527
  S      -7.940945     -1.229778      3.582417
  C      -5.700897     -2.338910      4.589292
  O      -4.776949     -3.250183      4.629124
  C      -7.946528     -6.027325      4.280744
  C      -8.223956     -6.608578      5.525402
  C      -9.260194     -7.533846      5.666842
  C     -10.041964     -7.900642      4.569589
  C      -9.755870     -7.310036      3.344119
  F     -10.507492     -7.650241      2.260451
  C      -8.734279     -6.384477      3.176489
  C      -1.761693     -4.833975      6.173443
  C      -2.379202     -5.222463      7.624343
  C      -3.842846     -5.255388      7.528005
  S      -4.616992     -6.420054      6.638894
  C      -4.598201     -4.092305      8.082080
  O      -5.806962     -3.950082      8.039803
  C      -0.242535     -4.668459      6.274773
  C       0.447447     -4.433354      5.073266
  C       1.832976     -4.270412      5.063212
  C       2.563326     -4.332888      6.253978
  C       1.863231     -4.563656      7.429437
  F       2.550139     -4.627917      8.602715
  C       0.482014     -4.735830      7.467994
  H      -3.028040     -2.073233      3.258592
  H      -4.933207     -2.197191      1.857579
  H      -4.012210     -2.712407      0.418610
  H      -3.936992      1.452703      1.497437
  H      -1.760886     -2.512275     -0.273699
  H       0.579344     -1.997246     -0.880171
  H       2.238715     -1.381087      0.900634
  H      -0.819470     -1.864752      3.893256
  H      -6.693462     -4.616424      5.180747
  H      -6.492575     -3.976025      2.291340
  H      -8.156122     -3.885168      2.875944
  H      -5.541717     -1.441000      5.194612
  H      -7.619641     -6.322825      6.387463
  H      -9.469827     -7.969445      6.645043
  H     -10.860960     -8.615005      4.654214
  H      -8.569143     -5.952206      2.188558
  H      -2.877622     -3.036888      6.229989
  H      -1.947342     -6.194025      7.904227
  H      -2.048069     -4.451097      8.336955
  H      -3.944013     -3.311708      8.548624
  H      -0.126060     -4.361823      4.147786
  H       2.354764     -4.082590      4.124009
  H       3.645306     -4.203631      6.276587
  H       0.013065     -4.920932      8.433311
  N      -2.461161     -3.688191      5.567809
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.750082996487
  N      -3.016734     -4.042095      2.583880
  C      -2.604093     -4.949335      1.518360
  C      -2.141747     -6.257279      2.130139
  N      -3.148287     -6.697849      3.130160
  C      -4.361885     -7.235675      2.458254
  C      -5.537754     -7.038484      3.378776
  N      -5.490063     -5.660059      3.854608
  Mo     -3.687949     -4.797751      4.279125
  N      -2.157402     -5.768255      5.207814
  C      -1.644056     -7.090735      5.021874
  C      -2.599218     -7.744743      4.040001
  H      -1.634172     -7.659044      5.971641
  H      -0.601813     -7.065260      4.652048
  H      -3.449778     -8.167991      4.588459
  H      -2.127354     -8.539790      3.441246
  H      -6.464012     -7.237381      2.819532
  H      -5.531483     -7.766285      4.213685
  H      -4.525644     -6.665021      1.535703
  H      -4.205773     -8.294070      2.190624
  H      -1.769185     -4.525606      0.940531
  H      -3.429054     -5.127228      0.800949
  H      -1.192746     -6.101918      2.660549
  H      -2.001279     -7.041678      1.367089
  C      -2.892663     -2.603690      2.308238
  C      -4.011040     -2.135254      1.306932
  C      -3.890847     -0.718612      0.852301
  S      -3.588456     -0.255524     -0.697217
  C      -3.951122      0.380460      1.868986
  O      -3.922262      0.200026      3.074495
  C      -1.481796     -2.239818      1.867652
  C      -1.059755     -2.269880      0.530466
  C       0.256410     -1.946717      0.192398
  C       1.175904     -1.584225      1.178187
  C       0.736860     -1.552128      2.496987
  F       1.617294     -1.186997      3.468525
  C      -0.564136     -1.871970      2.862095
  C      -6.799925     -5.025302      4.180942
  C      -7.080252     -3.850679      3.199767
  C      -6.825827     -2.483235      3.804668
  S      -7.898711     -1.215191      3.561061
  C      -5.678197     -2.331962      4.597093
  O      -4.759157     -3.246209      4.646151
  C      -7.953497     -6.013652      4.260269
  C      -8.273236     -6.590421      5.497008
  C      -9.320223     -7.507696      5.608251
  C     -10.070684     -7.871535      4.488250
  C      -9.743343     -7.285203      3.271315
  F     -10.463573     -7.622455      2.165502
  C      -8.710667     -6.366965      3.133627
  C      -1.747420     -4.838369      6.189448
  C      -2.342757     -5.228037      7.646351
  C      -3.809806     -5.245019      7.573385
  S      -4.609389     -6.398514      6.692479
  C      -4.547397     -4.101203      8.186411
  O      -5.756449     -3.948050      8.170878
  C      -0.227728     -4.670248      6.265661
  C       0.435690     -4.397290      5.057111
  C       1.821633     -4.238563      5.022519
  C       2.577158     -4.335955      6.195605
  C       1.901863     -4.600757      7.378476
  F       2.612455     -4.697091      8.535367
  C       0.521481     -4.774848      7.440485
  H      -3.071199     -2.084618      3.254740
  H      -4.962770     -2.256234      1.846474
  H      -4.024577     -2.784906      0.422674
  H      -3.975901      1.400749      1.419753
  H      -1.766669     -2.516706     -0.261799
  H       0.568675     -1.965070     -0.852828
  H       2.205137     -1.317096      0.938012
  H      -0.864110     -1.847023      3.910867
  H      -6.713721     -4.607202      5.191937
  H      -6.451310     -3.977419      2.300886
  H      -8.122872     -3.867764      2.860241
  H      -5.522882     -1.434117      5.203656
  H      -7.694924     -6.305794      6.376442
  H      -9.563581     -7.938925      6.580598
  H     -10.897121     -8.579773      4.549031
  H      -8.512723     -5.937145      2.150716
  H      -2.866153     -3.032164      6.239684
  H      -1.917835     -6.206809      7.909787
  H      -1.991365     -4.466168      8.359717
  H      -3.876607     -3.321702      8.630708
  H      -0.156598     -4.299494      4.144998
  H       2.324205     -4.025256      4.078077
  H       3.659474     -4.207483      6.199020
  H       0.072099     -4.990123      8.408792
  N      -2.446409     -3.687883      5.585285
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.750613812114
  N      -3.030135     -4.056174      2.569056
  C      -2.632307     -4.963378      1.500457
  C      -2.158023     -6.264507      2.114346
  N      -3.159023     -6.714438      3.119768
  C      -4.376471     -7.257735      2.457298
  C      -5.553169     -7.046522      3.377476
  N      -5.500929     -5.666252      3.842672
  Mo     -3.692186     -4.813576      4.270566
  N      -2.153135     -5.765387      5.181326
  C      -1.651143     -7.095384      5.014539
  C      -2.594119     -7.757235      4.024402
  H      -1.663558     -7.652024      5.971144
  H      -0.602471     -7.083465      4.662413
  H      -3.437294     -8.201947      4.566420
  H      -2.107044     -8.538449      3.419246
  H      -6.479862     -7.246137      2.820584
  H      -5.549864     -7.767170      4.219328
  H      -4.539955     -6.700868      1.526533
  H      -4.221644     -8.319839      2.205078
  H      -1.809472     -4.541558      0.903675
  H      -3.470603     -5.145648      0.798909
  H      -1.212674     -6.095203      2.645884
  H      -2.006728     -7.048669      1.353177
  C      -2.900453     -2.619724      2.301848
  C      -3.989526     -2.147665      1.271288
  C      -3.849764     -0.730672      0.826354
  S      -3.501118     -0.259109     -0.709808
  C      -3.951836      0.359929      1.848439
  O      -3.997797      0.163402      3.051196
  C      -1.478348     -2.249299      1.911082
  C      -1.000904     -2.295855      0.593062
  C       0.325071     -1.964604      0.305192
  C       1.198733     -1.575921      1.322699
  C       0.704127     -1.526734      2.621336
  F       1.538200     -1.134762      3.622577
  C      -0.607135     -1.856567      2.936847
  C      -6.804829     -5.025939      4.179423
  C      -7.089780     -3.848327      3.204438
  C      -6.842611     -2.486181      3.817623
  S      -7.921316     -1.220290      3.604657
  C      -5.680328     -2.335309      4.594523
  O      -4.769770     -3.255454      4.640499
  C      -7.961500     -6.007679      4.268607
  C      -8.269299     -6.579423      5.510132
  C      -9.317360     -7.493393      5.635141
  C     -10.080496     -7.858261      4.524220
  C      -9.764248     -7.276796      3.301742
  F     -10.496937     -7.615527      2.204817
  C      -8.730596     -6.362095      3.150217
  C      -1.737938     -4.825849      6.161369
  C      -2.332238     -5.211861      7.609968
  C      -3.803999     -5.234019      7.532218
  S      -4.606977     -6.404842      6.667330
  C      -4.539431     -4.094031      8.139926
  O      -5.752840     -3.954180      8.151701
  C      -0.216850     -4.652970      6.222945
  C       0.436440     -4.384142      5.008141
  C       1.818610     -4.221685      4.959219
  C       2.585831     -4.311525      6.125460
  C       1.922413     -4.570809      7.316036
  F       2.644664     -4.655308      8.466765
  C       0.543039     -4.748706      7.392006
  H      -3.111065     -2.106097      3.244043
  H      -4.954300     -2.263801      1.787215
  H      -3.984121     -2.797578      0.386869
  H      -3.942122      1.385236      1.410819
  H      -1.671937     -2.559000     -0.224916
  H       0.681008     -1.996809     -0.725627
  H       2.234177     -1.300975      1.121312
  H      -0.950622     -1.821842      3.971905
  H      -6.707581     -4.611789      5.193114
  H      -6.452416     -3.969068      2.310913
  H      -8.128956     -3.868346      2.856213
  H      -5.516269     -1.434646      5.195650
  H      -7.678939     -6.294941      6.383203
  H      -9.550978     -7.921669      6.611065
  H     -10.907954     -8.564198      4.595872
  H      -8.541589     -5.936171      2.163808
  H      -2.859015     -3.033054      6.230928
  H      -1.907993     -6.188460      7.884125
  H      -1.986284     -4.446775      8.321760
  H      -3.868529     -3.312673      8.581616
  H      -0.163055     -4.287605      4.102241
  H       2.310512     -4.011783      4.008309
  H       3.667775     -4.180011      6.118137
  H       0.102217     -4.958796      8.365368
  N      -2.445840     -3.703833      5.561164
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.751109907667
  N      -3.013609     -4.053672      2.573559
  C      -2.622435     -4.963419      1.504560
  C      -2.143235     -6.261697      2.120487
  N      -3.150823     -6.720271      3.117268
  C      -4.363082     -7.263395      2.446150
  C      -5.545929     -7.044996      3.356221
  N      -5.490461     -5.665467      3.821999
  Mo     -3.686426     -4.817151      4.268838
  N      -2.159021     -5.777122      5.186350
  C      -1.661922     -7.109491      5.028491
  C      -2.589708     -7.766155      4.021241
  H      -1.698241     -7.663413      5.986146
  H      -0.606081     -7.104768      4.698135
  H      -3.436568     -8.222340      4.548259
  H      -2.090952     -8.538830      3.414645
  H      -6.469216     -7.240042      2.792648
  H      -5.553331     -7.764297      4.199595
  H      -4.518225     -6.710888      1.511572
  H      -4.207274     -8.326710      2.200005
  H      -1.806963     -4.542918      0.896347
  H      -3.467667     -5.149016      0.812471
  H      -1.205771     -6.083307      2.662796
  H      -1.975824     -7.043315      1.360016
  C      -2.891138     -2.615226      2.303868
  C      -3.995778     -2.154230      1.286123
  C      -3.865569     -0.740604      0.827953
  S      -3.546045     -0.275608     -0.716132
  C      -3.985256      0.354667      1.843047
  O      -4.062400      0.160541      3.044677
  C      -1.477773     -2.232446      1.895860
  C      -1.011725     -2.297497      0.574545
  C       0.309034     -1.961184      0.269241
  C       1.188195     -1.548528      1.272113
  C       0.704280     -1.479574      2.573855
  F       1.544970     -1.065083      3.560032
  C      -0.601744     -1.813408      2.906912
  C      -6.791972     -5.020370      4.158835
  C      -7.073550     -3.841404      3.184272
  C      -6.832075     -2.482047      3.804232
  S      -7.914220     -1.217695      3.603547
  C      -5.668505     -2.331914      4.580761
  O      -4.762380     -3.256047      4.635809
  C      -7.952544     -5.995826      4.257999
  C      -8.246181     -6.568796      5.502333
  C      -9.295943     -7.479065      5.639293
  C     -10.075221     -7.838218      4.537871
  C      -9.772745     -7.255533      3.312354
  F     -10.521780     -7.588408      2.224807
  C      -8.737406     -6.344852      3.148832
  C      -1.744215     -4.844470      6.173175
  C      -2.338439     -5.230522      7.617308
  C      -3.811350     -5.241852      7.547895
  S      -4.624880     -6.398178      6.671200
  C      -4.534562     -4.104310      8.167842
  O      -5.748653     -3.965168      8.204756
  C      -0.222173     -4.675332      6.239239
  C       0.438940     -4.401128      5.030372
  C       1.819682     -4.229935      4.991721
  C       2.579294     -4.324132      6.162062
  C       1.909586     -4.594316      7.346629
  F       2.625252     -4.681451      8.501104
  C       0.530797     -4.776999      7.412608
  H      -3.096985     -2.103555      3.248588
  H      -4.950966     -2.261539      1.821645
  H      -4.010879     -2.813287      0.408734
  H      -3.967134      1.378631      1.402882
  H      -1.686927     -2.581646     -0.232898
  H       0.656539     -2.009370     -0.763815
  H       2.219829     -1.269642      1.056976
  H      -0.938375     -1.758511      3.943192
  H      -6.688790     -4.606016      5.172006
  H      -6.425932     -3.959781      2.297970
  H      -8.108765     -3.862003      2.824785
  H      -5.503383     -1.430156      5.179949
  H      -7.641883     -6.289880      6.367953
  H      -9.517814     -7.909096      6.617183
  H     -10.904471     -8.541003      4.619017
  H      -8.560277     -5.917381      2.160862
  H      -2.859894     -3.054133      6.241655
  H      -1.920727     -6.211267      7.887421
  H      -1.982792     -4.471674      8.330723
  H      -3.856949     -3.331451      8.614294
  H      -0.154638     -4.299793      4.122069
  H       2.313201     -4.008526      4.044501
  H       3.660678     -4.187575      6.163448
  H       0.083099     -4.992093      8.381943
  N      -2.451588     -3.718851      5.572807
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.750712122780
  N      -3.022448     -4.051625      2.567018
  C      -2.625783     -4.965779      1.503270
  C      -2.146595     -6.260447      2.124659
  N      -3.161540     -6.725038      3.111453
  C      -4.371489     -7.265875      2.434805
  C      -5.556038     -7.041341      3.340256
  N      -5.494215     -5.663806      3.810299
  Mo     -3.692306     -4.817291      4.264810
  N      -2.172993     -5.782444      5.175527
  C      -1.683016     -7.118667      5.030341
  C      -2.602880     -7.773586      4.012954
  H      -1.741191     -7.664470      5.991822
  H      -0.621965     -7.123774      4.718017
  H      -3.451168     -8.241248      4.528402
  H      -2.095293     -8.538105      3.403459
  H      -6.479487     -7.229952      2.774063
  H      -5.569342     -7.761224      4.183165
  H      -4.521306     -6.716953      1.497529
  H      -4.217241     -8.330352      2.193284
  H      -1.811697     -4.547802      0.891324
  H      -3.470194     -5.155252      0.811594
  H      -1.218544     -6.073050      2.680267
  H      -1.961504     -7.041254      1.367402
  C      -2.906898     -2.615713      2.285995
  C      -3.974004     -2.171038      1.219057
  C      -3.825634     -0.764104      0.746422
  S      -3.436467     -0.317054     -0.787290
  C      -4.016890      0.339973      1.739739
  O      -4.209162      0.154158      2.929885
  C      -1.478209     -2.229144      1.939182
  C      -0.942523     -2.334573      0.646975
  C       0.389148     -1.993541      0.399464
  C       1.209955     -1.535369      1.431579
  C       0.657511     -1.425987      2.702840
  F       1.439891     -0.964433      3.715365
  C      -0.660444     -1.764735      2.979066
  C      -6.791850     -5.016690      4.158266
  C      -7.076938     -3.834777      3.186751
  C      -6.842455     -2.477216      3.812711
  S      -7.934565     -1.219769      3.637214
  C      -5.664649     -2.320615      4.569043
  O      -4.767889     -3.251829      4.628107
  C      -7.953336     -5.990168      4.268322
  C      -8.229748     -6.567774      5.514716
  C      -9.276875     -7.479458      5.662835
  C     -10.070474     -7.835461      4.570729
  C      -9.784597     -7.248799      3.343113
  F     -10.547289     -7.579537      2.264473
  C      -8.752219     -6.336732      3.168534
  C      -1.750129     -4.849304      6.160816
  C      -2.322102     -5.238287      7.606033
  C      -3.798725     -5.235499      7.564949
  S      -4.640996     -6.372932      6.688369
  C      -4.499567     -4.115764      8.235078
  O      -5.712136     -3.982432      8.327419
  C      -0.228254     -4.671719      6.197419
  C       0.403568     -4.365670      4.980737
  C       1.785239     -4.195156      4.913933
  C       2.571344     -4.318069      6.063732
  C       1.928823     -4.616239      7.257087
  F       2.671099     -4.730501      8.392150
  C       0.551832     -4.801659      7.350198
  H      -3.158553     -2.098415      3.216659
  H      -4.948189     -2.267498      1.721528
  H      -3.959833     -2.844173      0.352767
  H      -3.931297      1.360825      1.300513
  H      -1.572048     -2.649638     -0.185394
  H       0.790856     -2.073247     -0.611747
  H       2.248492     -1.251436      1.260790
  H      -1.050674     -1.678876      3.994144
  H      -6.678249     -4.605873      5.170820
  H      -6.418946     -3.948459      2.307703
  H      -8.108219     -3.859978      2.816478
  H      -5.486762     -1.411140      5.152680
  H      -7.613466     -6.292680      6.372727
  H      -9.484961     -7.913207      6.642134
  H     -10.897906     -8.539365      4.660493
  H      -8.588617     -5.906670      2.179351
  H      -2.870121     -3.061391      6.236010
  H      -1.909899     -6.224470      7.865812
  H      -1.948634     -4.488594      8.320193
  H      -3.808346     -3.345125      8.664165
  H      -0.212703     -4.238151      4.089650
  H       2.255054     -3.952659      3.959549
  H       3.652659     -4.182267      6.043965
  H       0.126011     -5.042752      8.323325
  N      -2.465579     -3.720244      5.569586
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.751599827036
  N      -3.008636     -4.065545      2.571601
  C      -2.616518     -4.982864      1.509969
  C      -2.139487     -6.276586      2.136927
  N      -3.155497     -6.734584      3.126674
  C      -4.366189     -7.278334      2.454581
  C      -5.550731     -7.046022      3.359099
  N      -5.485932     -5.666069      3.820625
  Mo     -3.684398     -4.822411      4.271794
  N      -2.171369     -5.783541      5.191472
  C      -1.683198     -7.120921      5.053754
  C      -2.600232     -7.778891      4.036096
  H      -1.746368     -7.661146      6.018191
  H      -0.621242     -7.129905      4.744922
  H      -3.451051     -8.243371      4.550170
  H      -2.090971     -8.547145      3.432546
  H      -6.474273     -7.235365      2.792792
  H      -5.565998     -7.760429      4.206334
  H      -4.515911     -6.736605      1.513047
  H      -4.213686     -8.344823      2.221041
  H      -1.803206     -4.569155      0.894328
  H      -3.463196     -5.173833      0.821323
  H      -1.210905     -6.087761      2.691088
  H      -1.955680     -7.062002      1.384182
  C      -2.901089     -2.628214      2.291165
  C      -3.984159     -2.189695      1.238760
  C      -3.860439     -0.775652      0.782725
  S      -3.473300     -0.301574     -0.742733
  C      -4.072324      0.307318      1.795546
  O      -4.291052      0.093577      2.976430
  C      -1.483271     -2.225359      1.923749
  C      -0.971437     -2.303912      0.619680
  C       0.352461     -1.947909      0.352977
  C       1.189564     -1.500617      1.377093
  C       0.659797     -1.414397      2.659654
  F       1.457620     -0.966208      3.666312
  C      -0.650718     -1.766565      2.954055
  C      -6.785414     -5.010563      4.147957
  C      -7.051503     -3.831534      3.167595
  C      -6.820510     -2.473729      3.793681
  S      -7.899457     -1.207308      3.600388
  C      -5.654297     -2.322280      4.568169
  O      -4.759212     -3.254294      4.636453
  C      -7.951862     -5.980079      4.245997
  C      -8.244362     -6.555099      5.490214
  C      -9.295738     -7.463481      5.627734
  C     -10.077816     -7.818720      4.527009
  C      -9.776522     -7.234237      3.302160
  F     -10.527723     -7.564356      2.215313
  C      -8.739546     -6.325267      3.138030
  C      -1.743887     -4.846210      6.171877
  C      -2.317962     -5.215607      7.617263
  C      -3.795334     -5.210755      7.582869
  S      -4.638864     -6.351011      6.711788
  C      -4.491854     -4.092869      8.256732
  O      -5.703688     -3.965436      8.368541
  C      -0.220579     -4.680709      6.203937
  C       0.410776     -4.374354      4.987722
  C       1.792380     -4.211018      4.920590
  C       2.579952     -4.344566      6.068440
  C       1.937850     -4.646407      7.261115
  F       2.681325     -4.773376      8.394130
  C       0.559950     -4.822837      7.355090
  H      -3.144479     -2.115259      3.226587
  H      -4.952339     -2.302948      1.749620
  H      -3.969040     -2.854453      0.366190
  H      -3.976262      1.337902      1.381979
  H      -1.615017     -2.608342     -0.206013
  H       0.735398     -2.007020     -0.666892
  H       2.223047     -1.207320      1.191992
  H      -1.022196     -1.696565      3.977034
  H      -6.683783     -4.595529      5.159951
  H      -6.378653     -3.950926      2.300591
  H      -8.076528     -3.853236      2.780064
  H      -5.479983     -1.410657      5.149702
  H      -7.638013     -6.279547      6.354980
  H      -9.516733     -7.894713      6.605329
  H     -10.908441     -8.519922      4.608205
  H      -8.563382     -5.897319      2.150098
  H      -2.853340     -3.050181      6.227928
  H      -1.911753     -6.201194      7.889517
  H      -1.942292     -4.460063      8.324264
  H      -3.799221     -3.316695      8.673198
  H      -0.204713     -4.240630      4.097619
  H       2.262725     -3.965562      3.967223
  H       3.661987     -4.214951      6.047614
  H       0.132650     -5.066153      8.327146
  N      -2.457502     -3.724528      5.567951
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.751763215493
  N      -3.011281     -4.064801      2.570720
  C      -2.615689     -4.980119      1.509288
  C      -2.141067     -6.275496      2.135262
  N      -3.154404     -6.728793      3.128622
  C      -4.367491     -7.272372      2.461086
  C      -5.548226     -7.045949      3.372662
  N      -5.486003     -5.665637      3.835131
  Mo     -3.683301     -4.818940      4.274281
  N      -2.170212     -5.777121      5.195124
  C      -1.680105     -7.113609      5.054785
  C      -2.599348     -7.772194      4.039712
  H      -1.738138     -7.655133      6.018873
  H      -0.619544     -7.120088      4.741312
  H      -3.450562     -8.233330      4.555715
  H      -2.092381     -8.543255      3.437755
  H      -6.473745     -7.237962      2.810588
  H      -5.556036     -7.761756      4.218606
  H      -4.522696     -6.727533      1.521906
  H      -4.215025     -8.337992      2.223082
  H      -1.798562     -4.564706      0.899417
  H      -3.458554     -5.169941      0.815378
  H      -1.208767     -6.090607      2.684814
  H      -1.964569     -7.062781      1.382831
  C      -2.905055     -2.628231      2.286909
  C      -3.980588     -2.198331      1.223145
  C      -3.868927     -0.779243      0.778612
  S      -3.460978     -0.289604     -0.736576
  C      -4.112992      0.292682      1.795790
  O      -4.364245      0.067301      2.968117
  C      -1.486078     -2.225383      1.923980
  C      -0.967471     -2.308980      0.622805
  C       0.357142     -1.952082      0.361170
  C       1.189159     -1.499956      1.387466
  C       0.653471     -1.410301      2.667220
  F       1.447034     -0.962417      3.677563
  C      -0.658404     -1.762166      2.956194
  C      -6.788355     -5.010889      4.156250
  C      -7.049450     -3.832815      3.173379
  C      -6.818362     -2.473933      3.797522
  S      -7.889856     -1.203124      3.591728
  C      -5.657777     -2.323765      4.579964
  O      -4.761066     -3.253792      4.648461
  C      -7.954394     -5.982149      4.245715
  C      -8.253650     -6.561845      5.486311
  C      -9.305622     -7.470779      5.614795
  C     -10.081880     -7.821970      4.508502
  C      -9.774418     -7.232469      3.287765
  F     -10.519996     -7.558133      2.195678
  C      -8.736649     -6.322663      3.132685
  C      -1.738077     -4.835860      6.170396
  C      -2.309391     -5.192569      7.618721
  C      -3.786755     -5.191423      7.590247
  S      -4.629093     -6.335338      6.725053
  C      -4.484387     -4.075988      8.269633
  O      -5.695430     -3.954669      8.390008
  C      -0.214155     -4.680472      6.199967
  C       0.416407     -4.371878      4.984235
  C       1.798965     -4.219801      4.915633
  C       2.588136     -4.369891      6.060486
  C       1.946378     -4.676362      7.252213
  F       2.691167     -4.819916      8.382391
  C       0.567068     -4.839915      7.348123
  H      -3.154671     -2.110215      3.217856
  H      -4.954344     -2.329248      1.719299
  H      -3.941189     -2.857005      0.346764
  H      -4.012940      1.327747      1.394211
  H      -1.606341     -2.619007     -0.204465
  H       0.745041     -2.014761     -0.656611
  H       2.223639     -1.207632      1.206328
  H      -1.033389     -1.691753      3.977953
  H      -6.693382     -4.594890      5.168441
  H      -6.373341     -3.953978      2.309058
  H      -8.073133     -3.853975      2.782294
  H      -5.486522     -1.411594      5.161391
  H      -7.653047     -6.288278      6.355591
  H      -9.532182     -7.905261      6.589672
  H     -10.913036     -8.523346      4.582578
  H      -8.555166     -5.891083      2.147316
  H      -2.845658     -3.034851      6.216739
  H      -1.903959     -6.176022      7.900594
  H      -1.933593     -4.431458      8.320300
  H      -3.793392     -3.291330      8.673051
  H      -0.199447     -4.229195      4.096095
  H       2.270363     -3.971065      3.963626
  H       3.671202     -4.249480      6.037943
  H       0.138665     -5.085915      8.319038
  N      -2.450682     -3.715603      5.560370
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.751908965278
  N      -3.018931     -4.064421      2.566931
  C      -2.617958     -4.980704      1.508377
  C      -2.146616     -6.277092      2.134060
  N      -3.158318     -6.724119      3.129281
  C      -4.375992     -7.264053      2.466921
  C      -5.550646     -7.044906      3.388666
  N      -5.490219     -5.664309      3.853397
  Mo     -3.683845     -4.815810      4.276561
  N      -2.173784     -5.773091      5.195760
  C      -1.688579     -7.111816      5.058686
  C      -2.605960     -7.768651      4.040708
  H      -1.752231     -7.652070      6.023264
  H      -0.627075     -7.121637      4.749171
  H      -3.458839     -8.230850      4.552743
  H      -2.098138     -8.539422      3.439151
  H      -6.479530     -7.240137      2.833650
  H      -5.547356     -7.762541      4.232820
  H      -4.536735     -6.714134      1.531324
  H      -4.226229     -8.328734      2.222180
  H      -1.796672     -4.564815      0.904543
  H      -3.455602     -5.171062      0.807976
  H      -1.211333     -6.095687      2.680509
  H      -1.976952     -7.066990      1.382899
  C      -2.919442     -2.630740      2.267116
  C      -3.953918     -2.231439      1.151779
  C      -3.852091     -0.807911      0.717072
  S      -3.340561     -0.303374     -0.762136
  C      -4.204978      0.250449      1.714234
  O      -4.591776      0.012522      2.847033
  C      -1.491479     -2.218741      1.947856
  C      -0.930028     -2.297292      0.663916
  C       0.398825     -1.927733      0.445135
  C       1.193600     -1.467280      1.496974
  C       0.616035     -1.381411      2.758362
  F       1.372774     -0.929583      3.794872
  C      -0.701720     -1.744321      3.004441
  C      -6.793934     -5.009733      4.174436
  C      -7.050460     -3.830275      3.191355
  C      -6.817262     -2.470906      3.813186
  S      -7.875285     -1.192600      3.593043
  C      -5.658766     -2.322101      4.599637
  O      -4.765009     -3.252869      4.669672
  C      -7.959934     -5.981636      4.257558
  C      -8.258121     -6.571974      5.493561
  C      -9.309842     -7.481907      5.615321
  C     -10.087112     -7.823942      4.506617
  C      -9.780597     -7.224327      3.290817
  F     -10.526637     -7.541116      2.196463
  C      -8.742897     -6.313045      3.142557
  C      -1.728246     -4.823939      6.159843
  C      -2.288436     -5.158143      7.614121
  C      -3.767181     -5.156087      7.601488
  S      -4.619558     -6.299107      6.747307
  C      -4.457759     -4.042613      8.295666
  O      -5.665679     -3.931341      8.444532
  C      -0.202766     -4.683839      6.172903
  C       0.414772     -4.362387      4.954306
  C       1.799404     -4.232035      4.870095
  C       2.601234     -4.419196      6.000364
  C       1.970935     -4.738514      7.195142
  F       2.728506     -4.918344      8.311494
  C       0.590376     -4.878898      7.307240
  H      -3.209134     -2.099058      3.178944
  H      -4.948765     -2.394754      1.594130
  H      -3.841731     -2.884999      0.278201
  H      -4.056124      1.290328      1.340613
  H      -1.539233     -2.609722     -0.184384
  H       0.819316     -1.985755     -0.559888
  H       2.230936     -1.166535      1.348816
  H      -1.107360     -1.682156      4.015071
  H      -6.701833     -4.594994      5.187475
  H      -6.370022     -3.952499      2.330380
  H      -8.072285     -3.850712      2.795756
  H      -5.487539     -1.408024      5.177826
  H      -7.657956     -6.304496      6.365090
  H      -9.535788     -7.924267      6.586769
  H     -10.918242     -8.525885      4.575393
  H      -8.561247     -5.874857      2.160202
  H      -2.832639     -3.019494      6.200834
  H      -1.887318     -6.138714      7.913570
  H      -1.907025     -4.389263      8.305090
  H      -3.764883     -3.245979      8.672372
  H      -0.211300     -4.195259      4.077834
  H       2.263339     -3.972559      3.917203
  H       3.685804     -4.316564      5.964849
  H       0.169168     -5.134119      8.278789
  N      -2.440368     -3.703313      5.544747
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.752002408936
  N      -3.017084     -4.060578      2.565624
  C      -2.618650     -4.977681      1.506505
  C      -2.144854     -6.273302      2.132707
  N      -3.157389     -6.721695      3.127047
  C      -4.373588     -7.262633      2.462352
  C      -5.549828     -7.043757      3.381711
  N      -5.491677     -5.662698      3.844899
  Mo     -3.687014     -4.812731      4.271793
  N      -2.177867     -5.770245      5.195619
  C      -1.691356     -7.108405      5.059393
  C      -2.605523     -7.765708      4.039498
  H      -1.756315     -7.649239      6.023452
  H      -0.629047     -7.117059      4.752300
  H      -3.458646     -8.229224      4.550058
  H      -2.095613     -8.535695      3.438760
  H      -6.477621     -7.241095      2.825692
  H      -5.547096     -7.760074      4.227006
  H      -4.532728     -6.712841      1.526653
  H      -4.222760     -8.327269      2.217973
  H      -1.799771     -4.561241      0.899707
  H      -3.458338     -5.169562      0.809199
  H      -1.210413     -6.090380      2.679904
  H      -1.973334     -7.062539      1.381201
  C      -2.908914     -2.626238      2.268692
  C      -3.951354     -2.216371      1.165635
  C      -3.856950     -0.786856      0.749285
  S      -3.369468     -0.260814     -0.730834
  C      -4.205255      0.256072      1.762828
  O      -4.573951      0.000900      2.898311
  C      -1.480322     -2.222418      1.940731
  C      -0.925232     -2.307297      0.654656
  C       0.405113     -1.946956      0.429468
  C       1.207631     -1.489658      1.476779
  C       0.636883     -1.399767      2.741016
  F       1.400152     -0.948500      3.773092
  C      -0.681681     -1.754831      2.993693
  C      -6.795516     -5.011042      4.167783
  C      -7.057249     -3.832375      3.185835
  C      -6.823606     -2.472981      3.806417
  S      -7.881162     -1.195127      3.582321
  C      -5.665441     -2.322156      4.593434
  O      -4.768854     -3.250616      4.665573
  C      -7.958517     -5.985585      4.255271
  C      -8.251580     -6.573674      5.493447
  C      -9.300061     -7.486556      5.620280
  C     -10.079019     -7.833969      4.514482
  C      -9.777206     -7.236932      3.296160
  F     -10.524691     -7.559326      2.204515
  C      -8.742699     -6.322885      3.142786
  C      -1.734279     -4.820978      6.158738
  C      -2.297634     -5.155068      7.613792
  C      -3.776213     -5.152362      7.596735
  S      -4.626965     -6.295000      6.739942
  C      -4.468025     -4.032637      8.279515
  O      -5.676852     -3.917559      8.418779
  C      -0.208349     -4.680142      6.173899
  C       0.413225     -4.373460      4.953338
  C       1.798668     -4.245315      4.871618
  C       2.596703     -4.418068      6.006570
  C       1.962610     -4.721311      7.203458
  F       2.717102     -4.889547      8.323638
  C       0.581735     -4.859970      7.313126
  H      -3.187757     -2.096472      3.185272
  H      -4.941808     -2.388347      1.613856
  H      -3.844639     -2.858437      0.282855
  H      -4.076434      1.301529      1.397511
  H      -1.539307     -2.619857     -0.189951
  H       0.820699     -2.009398     -0.577340
  H       2.245740     -1.194517      1.322991
  H      -1.082439     -1.687451      4.005887
  H      -6.701870     -4.595758      5.180750
  H      -6.382541     -3.953514      2.320148
  H      -8.081531     -3.853621      2.796700
  H      -5.498676     -1.409573      5.175530
  H      -7.649687     -6.302270      6.362755
  H      -9.521955     -7.927305      6.593389
  H     -10.907660     -8.538421      4.587283
  H      -8.564633     -5.887148      2.158701
  H      -2.839836     -3.019840      6.198954
  H      -1.896573     -6.135086      7.914636
  H      -1.916859     -4.384991      8.303357
  H      -3.774512     -3.238839      8.660759
  H      -0.210543     -4.216726      4.073172
  H       2.265999     -3.998210      3.917144
  H       3.681495     -4.317212      5.972789
  H       0.158090     -5.103218      8.286634
  N      -2.443812     -3.700721      5.542998
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.752066346909
  N      -3.021671     -4.055276      2.564774
  C      -2.625628     -4.972419      1.503799
  C      -2.147318     -6.267024      2.128329
  N      -3.158911     -6.720474      3.122329
  C      -4.374461     -7.262242      2.456203
  C      -5.551644     -7.044412      3.373779
  N      -5.494755     -5.663866      3.837114
  Mo     -3.690960     -4.811926      4.267661
  N      -2.179812     -5.769993      5.190998
  C      -1.692970     -7.107808      5.054066
  C      -2.604230     -7.765096      4.031826
  H      -1.759491     -7.649753      6.017311
  H      -0.629741     -7.115232      4.749853
  H      -3.455560     -8.233853      4.540736
  H      -2.091347     -8.531235      3.428734
  H      -6.479017     -7.242890      2.817384
  H      -5.549361     -7.760472      4.219449
  H      -4.533070     -6.711444      1.521326
  H      -4.222280     -8.326427      2.210789
  H      -1.810572     -4.554186      0.893192
  H      -3.467945     -5.165777      0.810492
  H      -1.213904     -6.082069      2.676142
  H      -1.972952     -7.053694      1.374661
  C      -2.908178     -2.620703      2.267861
  C      -3.947442     -2.208355      1.163871
  C      -3.848012     -0.778479      0.749246
  S      -3.356193     -0.254933     -0.731095
  C      -4.198763      0.266154      1.758094
  O      -4.567316      0.014245      2.894873
  C      -1.476883     -2.220858      1.945591
  C      -0.915727     -2.309743      0.662616
  C       0.417307     -1.955107      0.443925
  C       1.215964     -1.498833      1.494475
  C       0.638864     -1.404688      2.755640
  F       1.398003     -0.952357      3.790192
  C      -0.681735     -1.755892      3.002471
  C      -6.797386     -5.014566      4.165264
  C      -7.065659     -3.836463      3.185035
  C      -6.831067     -2.477084      3.804066
  S      -7.888805     -1.200666      3.577144
  C      -5.671181     -2.323478      4.588898
  O      -4.773146     -3.250207      4.662641
  C      -7.958824     -5.989803      4.259468
  C      -8.247649     -6.572710      5.500943
  C      -9.295186     -7.485679      5.634908
  C     -10.077443     -7.838085      4.533137
  C      -9.779709     -7.246144      3.311192
  F     -10.530684     -7.573257      2.223429
  C      -8.746092     -6.332403      3.150614
  C      -1.735554     -4.822807      6.155443
  C      -2.298869     -5.162011      7.611348
  C      -3.777093     -5.154643      7.590301
  S      -4.630859     -6.294706      6.732071
  C      -4.466534     -4.027633      8.263011
  O      -5.676047     -3.904310      8.391166
  C      -0.209008     -4.681695      6.171239
  C       0.414295     -4.384481      4.949097
  C       1.798999     -4.254147      4.867464
  C       2.595847     -4.415184      6.004769
  C       1.960932     -4.708451      7.203679
  F       2.714688     -4.863837      8.326162
  C       0.580320     -4.849243      7.313036
  H      -3.188222     -2.090942      3.184122
  H      -4.938599     -2.381714      1.609770
  H      -3.838863     -2.848484      0.279765
  H      -4.071988      1.310495      1.389177
  H      -1.525783     -2.621804     -0.185110
  H       0.837915     -2.021191     -0.560581
  H       2.255550     -1.206692      1.345087
  H      -1.087542     -1.686430      4.012467
  H      -6.699448     -4.599307      5.177931
  H      -6.397802     -3.956039      2.313730
  H      -8.092920     -3.858817      2.803555
  H      -5.506744     -1.411573      5.173025
  H      -7.642787     -6.297706      6.367117
  H      -9.513575     -7.922703      6.610500
  H     -10.905509     -8.542587      4.611680
  H      -8.571800     -5.900214      2.164254
  H      -2.841586     -3.027319      6.204876
  H      -1.898233     -6.143097      7.908503
  H      -1.915783     -4.394148      8.301675
  H      -3.769567     -3.241130      8.652675
  H      -0.209176     -4.233580      4.067863
  H       2.266290     -4.013687      3.911267
  H       3.680522     -4.312833      5.971226
  H       0.156625     -5.084200      8.288583
  N      -2.446333     -3.701918      5.543246
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.752111574348
  N      -3.022666     -4.054899      2.562632
  C      -2.626503     -4.972027      1.500873
  C      -2.147738     -6.266704      2.124722
  N      -3.160280     -6.721428      3.117839
  C      -4.375885     -7.261729      2.450290
  C      -5.553159     -7.044649      3.367443
  N      -5.496922     -5.664364      3.830567
  Mo     -3.692757     -4.813186      4.262957
  N      -2.182170     -5.771876      5.186709
  C      -1.696287     -7.110063      5.050040
  C      -2.606195     -7.766858      4.026387
  H      -1.764176     -7.652039      6.013178
  H      -0.632503     -7.117738      4.747645
  H      -3.457451     -8.237796      4.533560
  H      -2.091995     -8.531613      3.422639
  H      -6.480588     -7.244400      2.811624
  H      -5.550304     -7.760311      4.213631
  H      -4.534211     -6.708222      1.517088
  H      -4.223633     -8.325262      2.202168
  H      -1.812519     -4.552567      0.889756
  H      -3.469097     -5.165479      0.808224
  H      -1.214988     -6.082366      2.673570
  H      -1.972572     -7.052044      1.369784
  C      -2.909029     -2.620250      2.262997
  C      -3.937820     -2.214493      1.147921
  C      -3.845262     -0.781398      0.742371
  S      -3.330669     -0.248112     -0.727540
  C      -4.226632      0.254836      1.746485
  O      -4.618422     -0.005340      2.874140
  C      -1.474957     -2.217764      1.956711
  C      -0.897977     -2.306628      0.680879
  C       0.437426     -1.950611      0.478810
  C       1.222399     -1.492563      1.538783
  C       0.629246     -1.397827      2.792523
  F       1.374661     -0.943366      3.836013
  C      -0.693588     -1.751096      3.023187
  C      -6.797978     -5.015463      4.162567
  C      -7.070689     -3.838895      3.182376
  C      -6.831320     -2.478773      3.796969
  S      -7.882261     -1.199153      3.561856
  C      -5.672084     -2.324506      4.583847
  O      -4.773590     -3.249688      4.662822
  C      -7.959216     -5.989938      4.264459
  C      -8.241404     -6.570303      5.508599
  C      -9.288948     -7.482135      5.650247
  C     -10.077939     -7.835628      4.553707
  C      -9.786677     -7.246213      3.328902
  F     -10.544530     -7.574170      2.246237
  C      -8.753038     -6.333905      3.160639
  C      -1.734512     -4.823828      6.148255
  C      -2.296383     -5.160114      7.606041
  C      -3.774560     -5.145096      7.585431
  S      -4.634683     -6.282090      6.728689
  C      -4.457903     -4.012582      8.254394
  O      -5.667190     -3.880031      8.377623
  C      -0.207440     -4.685558      6.161049
  C       0.414988     -4.395882      4.936675
  C       1.799559     -4.267517      4.852277
  C       2.597539     -4.423220      5.989447
  C       1.963830     -4.708526      7.190952
  F       2.719059     -4.857137      8.313326
  C       0.583244     -4.847228      7.302851
  H      -3.200684     -2.089606      3.175320
  H      -4.932500     -2.402934      1.579337
  H      -3.808707     -2.847821      0.261648
  H      -4.100181      1.301889      1.385528
  H      -1.496177     -2.619680     -0.174893
  H       0.870575     -2.017150     -0.520333
  H       2.263268     -1.198962      1.401749
  H      -1.111675     -1.683192      4.028205
  H      -6.695547     -4.598933      5.174380
  H      -6.410031     -3.959724      2.305711
  H      -8.100935     -3.860547      2.808607
  H      -5.509718     -1.411502      5.166872
  H      -7.630970     -6.294601      6.370668
  H      -9.501952     -7.917456      6.627795
  H     -10.906266     -8.539104      4.638415
  H      -8.584525     -5.903066      2.172646
  H      -2.842407     -3.029901      6.197322
  H      -1.899139     -6.142414      7.903379
  H      -1.907970     -4.393116      8.294199
  H      -3.755866     -3.231968      8.646685
  H      -0.210033     -4.246774      4.056168
  H       2.265265     -4.032281      3.893971
  H       3.682327     -4.322603      5.953904
  H       0.160547     -5.075840      8.280372
  N      -2.442130     -3.701334      5.536134
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.752138908289
  N      -3.027149     -4.054942      2.564777
  C      -2.631188     -4.972231      1.502558
  C      -2.151376     -6.266828      2.125609
  N      -3.163191     -6.722550      3.119246
  C      -4.378857     -7.263055      2.452106
  C      -5.555756     -7.045158      3.369292
  N      -5.498371     -5.665138      3.832245
  Mo     -3.694211     -4.814056      4.264733
  N      -2.181884     -5.772491      5.186398
  C      -1.696396     -7.110834      5.048935
  C      -2.608141     -7.767913      4.026932
  H      -1.762350     -7.652376      6.012495
  H      -0.633178     -7.118651      4.744711
  H      -3.458657     -8.239135      4.535158
  H      -2.094624     -8.532623      3.422518
  H      -6.483600     -7.244368      2.813715
  H      -5.553459     -7.760611      4.215711
  H      -4.537686     -6.709338      1.519046
  H      -4.226394     -8.326470      2.203889
  H      -1.818372     -4.552159      0.890416
  H      -3.474642     -5.165878      0.811091
  H      -1.218436     -6.082664      2.674164
  H      -1.976271     -7.051537      1.370008
  C      -2.913513     -2.620252      2.264079
  C      -3.937544     -2.217607      1.143405
  C      -3.843840     -0.785136      0.735847
  S      -3.316305     -0.255916     -0.731366
  C      -4.235809      0.253271      1.732880
  O      -4.633463     -0.004180      2.859263
  C      -1.478359     -2.217042      1.964829
  C      -0.894792     -2.306719      0.692094
  C       0.441416     -1.949706      0.496598
  C       1.220434     -1.489683      1.560090
  C       0.620559     -1.393748      2.810582
  F       1.360144     -0.937419      3.857386
  C      -0.703067     -1.747901      3.034760
  C      -6.799003     -5.015591      4.163355
  C      -7.071048     -3.839348      3.182641
  C      -6.829686     -2.478743      3.795733
  S      -7.875953     -1.196654      3.554523
  C      -5.671608     -2.324397      4.584503
  O      -4.772845     -3.248749      4.666352
  C      -7.960740     -5.990023      4.263859
  C      -8.246151     -6.569151      5.507865
  C      -9.294046     -7.480959      5.647694
  C     -10.079899     -7.835865      4.549388
  C      -9.785317     -7.247868      3.324688
  F     -10.539920     -7.577459      2.240235
  C      -8.751418     -6.335550      3.158271
  C      -1.730630     -4.824667      6.146474
  C      -2.289416     -5.161547      7.606017
  C      -3.767220     -5.140067      7.587896
  S      -4.632840     -6.274971      6.733324
  C      -4.444770     -4.003658      8.255325
  O      -5.653556     -3.861761      8.374006
  C      -0.203477     -4.688136      6.155762
  C       0.416685     -4.399693      4.929901
  C       1.800952     -4.271088      4.842499
  C       2.601271     -4.424619      5.978442
  C       1.969853     -4.708076      7.181559
  F       2.727157     -4.853521      8.302980
  C       0.589558     -4.847702      7.296178
  H      -3.210497     -2.089204      3.174355
  H      -4.934100     -2.407464      1.569935
  H      -3.803297     -2.851584      0.258327
  H      -4.108592      1.299546      1.370094
  H      -1.488179     -2.620214     -0.166843
  H       0.879750     -2.017050     -0.500229
  H       2.261775     -1.195455      1.428063
  H      -1.126103     -1.680507      4.037676
  H      -6.697433     -4.599143      5.175160
  H      -6.412446     -3.961046      2.304559
  H      -8.101999     -3.859887      2.810611
  H      -5.509265     -1.409736      5.164976
  H      -7.638147     -6.292379      6.371230
  H      -9.509716     -7.915168      6.625152
  H     -10.908281     -8.539460      4.632616
  H      -8.580269     -5.905694      2.170302
  H      -2.836422     -3.031115      6.200180
  H      -1.894006     -6.145708      7.899274
  H      -1.896258     -4.396750      8.293877
  H      -3.738332     -3.228445      8.650421
  H      -0.210163     -4.250507      4.050616
  H       2.264512     -4.037328      3.882791
  H       3.685936     -4.323534      5.940744
  H       0.169199     -5.075816      8.274823
  N      -2.440055     -3.701875      5.536257
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.752164149641
  N      -3.030163     -4.056869      2.565600
  C      -2.633317     -4.973686      1.503117
  C      -2.153738     -6.268687      2.125374
  N      -3.165111     -6.724682      3.119486
  C      -4.380239     -7.266594      2.452970
  C      -5.557214     -7.047065      3.369858
  N      -5.499087     -5.666551      3.831160
  Mo     -3.695562     -4.816233      4.265013
  N      -2.181599     -5.773296      5.185730
  C      -1.695421     -7.111405      5.047090
  C      -2.609627     -7.769248      4.027737
  H      -1.757781     -7.652485      6.011153
  H      -0.633234     -7.118766      4.739465
  H      -3.459940     -8.238655      4.537972
  H      -2.097655     -8.535510      3.423924
  H      -6.484968     -7.246363      2.814248
  H      -5.555734     -7.761509      4.217141
  H      -4.539541     -6.714274      1.519035
  H      -4.227025     -8.330224      2.206440
  H      -1.820405     -4.553154      0.891516
  H      -3.476813     -5.166684      0.811458
  H      -1.220292     -6.085353      2.673379
  H      -1.979367     -7.053207      1.369445
  C      -2.915475     -2.621721      2.266500
  C      -3.936580     -2.219079      1.142850
  C      -3.842423     -0.786763      0.735170
  S      -3.303429     -0.258544     -0.728344
  C      -4.239374      0.251921      1.730025
  O      -4.632908     -0.005536      2.857841
  C      -1.480146     -2.217508      1.971402
  C      -0.893756     -2.305382      0.699855
  C       0.442380     -1.946071      0.507510
  C       1.218196     -1.485184      1.572993
  C       0.615304     -1.390543      2.822152
  F       1.351933     -0.934022      3.871017
  C      -0.708244     -1.746725      3.043116
  C      -6.799438     -5.016190      4.161932
  C      -7.072069     -3.841564      3.179626
  C      -6.827373     -2.479744      3.789173
  S      -7.869002     -1.194799      3.541968
  C      -5.671435     -2.325432      4.580848
  O      -4.771508     -3.248295      4.666627
  C      -7.961861     -5.990181      4.263489
  C      -8.246142     -6.570507      5.507178
  C      -9.294314     -7.482064      5.647149
  C     -10.081603     -7.835296      4.549341
  C      -9.788412     -7.245755      3.325056
  F     -10.544628     -7.573541      2.241146
  C      -8.754357     -6.333673      3.158587
  C      -1.728651     -4.825452      6.144738
  C      -2.286148     -5.162467      7.605635
  C      -3.763251     -5.135147      7.588652
  S      -4.631782     -6.269055      6.735025
  C      -4.436309     -3.995767      8.254322
  O      -5.644672     -3.843526      8.364925
  C      -0.201782     -4.689521      6.152452
  C       0.417617     -4.404099      4.925440
  C       1.801673     -4.274591      4.836933
  C       2.602910     -4.424121      5.972915
  C       1.972249     -4.704859      7.177001
  F       2.730080     -4.846239      8.298628
  C       0.592131     -4.845594      7.292662
  H      -3.215598     -2.091667      3.176065
  H      -4.934381     -2.408330      1.566983
  H      -3.801582     -2.853121      0.257921
  H      -4.116676      1.298276      1.366048
  H      -1.485037     -2.618219     -0.160758
  H       0.882955     -2.012007     -0.488418
  H       2.259468     -1.189548      1.443536
  H      -1.133567     -1.681103      4.045141
  H      -6.697676     -4.598492      5.173201
  H      -6.416641     -3.965519      2.299535
  H      -8.104197     -3.861210      2.810691
  H      -5.509691     -1.408470      5.157953
  H      -7.636976     -6.295010      6.370109
  H      -9.509067     -7.917302      6.624342
  H     -10.910151     -8.538689      4.632681
  H      -8.584325     -5.902245      2.171098
  H      -2.833215     -3.029617      6.197807
  H      -1.892534     -6.148559      7.894512
  H      -1.889596     -4.399785      8.293855
  H      -3.726589     -3.225536      8.653391
  H      -0.209436     -4.257600      4.045862
  H       2.264489     -4.043800      3.876157
  H       3.687438     -4.322020      5.934461
  H       0.172966     -5.072758      8.272029
  N      -2.438732     -3.702961      5.534590
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.752183174774
  N      -3.035133     -4.058193      2.568028
  C      -2.637494     -4.974320      1.505368
  C      -2.157667     -6.269722      2.126546
  N      -3.167835     -6.725749      3.121566
  C      -4.382687     -7.269509      2.456266
  C      -5.559581     -7.048535      3.373230
  N      -5.500461     -5.667423      3.832958
  Mo     -3.697750     -4.817937      4.268103
  N      -2.181913     -5.772972      5.186710
  C      -1.694853     -7.110728      5.047035
  C      -2.611644     -7.769373      4.030637
  H      -1.753552     -7.651243      6.011629
  H      -0.633781     -7.117461      4.735738
  H      -3.461802     -8.236524      4.543164
  H      -2.101499     -8.537490      3.427608
  H      -6.487413     -7.247533      2.817590
  H      -5.558582     -7.762148      4.221123
  H      -4.542568     -6.719601      1.520908
  H      -4.228954     -8.333628      2.212322
  H      -1.824233     -4.553325      0.894568
  H      -3.480841     -5.166877      0.813284
  H      -1.223219     -6.087008      2.673146
  H      -1.984671     -7.054396      1.370491
  C      -2.917943     -2.623014      2.270110
  C      -3.934591     -2.220155      1.141811
  C      -3.840196     -0.787717      0.734333
  S      -3.288181     -0.258445     -0.723903
  C      -4.248090      0.249710      1.726274
  O      -4.644755     -0.009130      2.852626
  C      -1.481535     -2.219438      1.979936
  C      -0.889258     -2.312459      0.711378
  C       0.447225     -1.952138      0.523261
  C       1.217614     -1.484928      1.589948
  C       0.609152     -1.385403      2.835964
  F       1.340649     -0.923924      3.886303
  C      -0.714891     -1.742354      3.052635
  C      -6.801124     -5.016074      4.161162
  C      -7.071233     -3.842735      3.176765
  C      -6.824915     -2.480246      3.784139
  S      -7.861092     -1.192122      3.529396
  C      -5.672528     -2.326331      4.580712
  O      -4.771854     -3.247871      4.670963
  C      -7.963878     -5.990272      4.260866
  C      -8.248847     -6.572565      5.503473
  C      -9.296806     -7.484686      5.641327
  C     -10.083041     -7.836727      4.542353
  C      -9.789076     -7.245403      3.319156
  F     -10.544056     -7.572279      2.234099
  C      -8.755321     -6.332576      3.154873
  C      -1.726320     -4.824234      6.143635
  C      -2.279993     -5.160317      7.606449
  C      -3.756758     -5.128288      7.593128
  S      -4.629082     -6.260837      6.740885
  C      -4.424867     -3.986393      8.258488
  O      -5.632543     -3.826351      8.365791
  C      -0.199667     -4.688668      6.146660
  C       0.415817     -4.402364      4.917873
  C       1.799596     -4.273348      4.825148
  C       2.604651     -4.424448      5.958285
  C       1.977735     -4.706467      7.164009
  F       2.738962     -4.849781      8.283125
  C       0.597922     -4.846650      7.283989
  H      -3.221857     -2.092487      3.177932
  H      -4.934316     -2.408721      1.562190
  H      -3.797074     -2.854505      0.257576
  H      -4.129779      1.296594      1.362369
  H      -1.476555     -2.629481     -0.150367
  H       0.892217     -2.021855     -0.470441
  H       2.259170     -1.188792      1.463868
  H      -1.144338     -1.673828      4.052691
  H      -6.701389     -4.597305      5.172193
  H      -6.415165     -3.968710      2.297398
  H      -8.103015     -3.861320      2.806958
  H      -5.512812     -1.407732      5.155786
  H      -7.640764     -6.297698      6.367370
  H      -9.512311     -7.921195      6.617786
  H     -10.911322     -8.540643      4.623972
  H      -8.584138     -5.900163      2.168055
  H      -2.829173     -3.026326      6.196529
  H      -1.887883     -6.147957      7.892032
  H      -1.879806     -4.399158      8.294258
  H      -3.712056     -3.219697      8.659058
  H      -0.213437     -4.255224      4.040092
  H       2.259615     -4.042229      3.863084
  H       3.689049     -4.322398      5.916470
  H       0.182088     -5.075562      8.264355
  N      -2.438482     -3.702912      5.533976
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.752200841254
  N      -3.038198     -4.058950      2.568660
  C      -2.640174     -4.974985      1.506184
  C      -2.160111     -6.270589      2.126837
  N      -3.169761     -6.726644      3.122030
  C      -4.383810     -7.272260      2.456762
  C      -5.561386     -7.049895      3.372699
  N      -5.501899     -5.668040      3.830754
  Mo     -3.700379     -4.819251      4.269080
  N      -2.183584     -5.772937      5.187240
  C      -1.695616     -7.110333      5.046872
  C      -2.613824     -7.769455      4.032397
  H      -1.751758     -7.650731      6.011652
  H      -0.635267     -7.116194      4.733150
  H      -3.464440     -8.233870      4.546675
  H      -2.105361     -8.539626      3.430579
  H      -6.488847     -7.248814      2.816469
  H      -5.561217     -7.762581      4.221277
  H      -4.543034     -6.725233      1.519589
  H      -4.229537     -8.337022      2.216012
  H      -1.826412     -4.554171      0.896096
  H      -3.483259     -5.167402      0.813654
  H      -1.225024     -6.088039      2.672444
  H      -1.987896     -7.055443      1.370788
  C      -2.917173     -2.623739      2.272535
  C      -3.931684     -2.217841      1.142895
  C      -3.835059     -0.785333      0.736203
  S      -3.273902     -0.254354     -0.717729
  C      -4.246628      0.250900      1.728145
  O      -4.638551     -0.009073      2.855857
  C      -1.480263     -2.220412      1.984141
  C      -0.885593     -2.315895      0.716774
  C       0.450528     -1.953784      0.529842
  C       1.218218     -1.481863      1.596399
  C       0.607517     -1.379718      2.841032
  F       1.336307     -0.913817      3.891309
  C      -0.716256     -1.738478      3.056495
  C      -6.802839     -5.016754      4.158378
  C      -7.072549     -3.845194      3.172084
  C      -6.825354     -2.482086      3.777239
  S      -7.858250     -1.192351      3.515983
  C      -5.675002     -2.327130      4.576496
  O      -4.773128     -3.247112      4.671284
  C      -7.964966     -5.991530      4.259751
  C      -8.245749     -6.575990      5.502280
  C      -9.292471     -7.489217      5.641825
  C     -10.081727     -7.840156      4.544642
  C      -9.791912     -7.246666      3.321517
  F     -10.549789     -7.572580      2.238210
  C      -8.759387     -6.332719      3.155568
  C      -1.727051     -4.823719      6.143084
  C      -2.278384     -5.159570      7.607152
  C      -3.754806     -5.123620      7.595021
  S      -4.629401     -6.254315      6.742091
  C      -4.419639     -3.979173      8.258722
  O      -5.626933     -3.813277      8.361898
  C      -0.200487     -4.688014      6.144254
  C       0.413543     -4.401081      4.914884
  C       1.797489     -4.273535      4.820588
  C       2.603952     -4.426800      5.952362
  C       1.978337     -4.709554      7.158591
  F       2.740838     -4.855670      8.276477
  C       0.598528     -4.848132      7.280288
  H      -3.222089     -2.093225      3.179941
  H      -4.932329     -2.403191      1.562644
  H      -3.795694     -2.852573      0.258723
  H      -4.134927      1.298134      1.363086
  H      -1.471214     -2.635829     -0.144967
  H       0.897251     -2.025269     -0.462957
  H       2.259470     -1.184232      1.471308
  H      -1.147500     -1.667772      4.055606
  H      -6.703269     -4.596388      5.168790
  H      -6.416308     -3.972740      2.293040
  H      -8.104293     -3.863776      2.802261
  H      -5.517725     -1.407156      5.150133
  H      -7.635425     -6.301805      6.364852
  H      -9.504683     -7.927419      6.618248
  H     -10.909160     -8.544910      4.627585
  H      -8.590998     -5.899160      2.168794
  H      -2.829046     -3.023948      6.194631
  H      -1.887834     -6.148484      7.890411
  H      -1.875659     -4.399885      8.295068
  H      -3.704908     -3.215409      8.661525
  H      -0.216319     -4.252965      4.037752
  H       2.256656     -4.042112      3.858189
  H       3.688384     -4.325674      5.909212
  H       0.183865     -5.077710      8.261000
  N      -2.440554     -3.703116      5.533289
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.752220669337
  N      -3.042130     -4.059455      2.569823
  C      -2.643937     -4.975580      1.507689
  C      -2.162415     -6.270865      2.128178
  N      -3.171524     -6.727705      3.123206
  C      -4.384623     -7.275267      2.457482
  C      -5.563342     -7.051812      3.371718
  N      -5.503719     -5.669446      3.828734
  Mo     -3.703612     -4.821072      4.271216
  N      -2.185972     -5.773117      5.188381
  C      -1.696874     -7.110042      5.047796
  C      -2.615728     -7.769788      4.034681
  H      -1.751321     -7.650377      6.012678
  H      -0.636920     -7.114574      4.732701
  H      -3.466742     -8.231950      4.550388
  H      -2.108591     -8.541592      3.433888
  H      -6.490241     -7.250337      2.814426
  H      -5.564236     -7.763870      4.220725
  H      -4.542423     -6.731531      1.518232
  H      -4.229864     -8.340790      2.220346
  H      -1.830111     -4.554860      0.897689
  H      -3.486798     -5.168848      0.815114
  H      -1.227069     -6.087324      2.673031
  H      -1.989958     -7.055706      1.372134
  C      -2.917148     -2.624793      2.274727
  C      -3.927345     -2.216188      1.141495
  C      -3.827194     -0.783658      0.735742
  S      -3.251222     -0.250498     -0.711383
  C      -4.247529      0.251191      1.725532
  O      -4.641706     -0.009765      2.852235
  C      -1.479070     -2.221434      1.991350
  C      -0.876818     -2.324513      0.728016
  C       0.459416     -1.960647      0.546073
  C       1.219941     -1.478979      1.613440
  C       0.601972     -1.369228      2.853742
  F       1.323438     -0.893892      3.904808
  C      -0.722147     -1.729818      3.064245
  C      -6.805138     -5.017903      4.154552
  C      -7.072638     -3.848459      3.165422
  C      -6.825929     -2.484830      3.768669
  S      -7.856358     -1.194391      3.500975
  C      -5.678777     -2.328792      4.572588
  O      -4.776305     -3.247383      4.673338
  C      -7.966882     -5.992716      4.257831
  C      -8.243458     -6.578558      5.500697
  C      -9.289293     -7.492316      5.642715
  C     -10.082119     -7.842264      4.547754
  C      -9.796541     -7.247321      3.324357
  F     -10.557897     -7.572267      2.243244
  C      -8.764765     -6.332907      3.155895
  C      -1.727890     -4.822643      6.142384
  C      -2.274690     -5.157428      7.608225
  C      -3.751133     -5.117867      7.598884
  S      -4.629486     -6.245543      6.745285
  C      -4.411968     -3.971569      8.262862
  O      -5.618872     -3.802593      8.367160
  C      -0.201206     -4.686259      6.138562
  C       0.408125     -4.395313      4.907891
  C       1.791946     -4.269555      4.808630
  C       2.602758     -4.429229      5.936287
  C       1.981673     -4.716372      7.143881
  F       2.748540     -4.869542      8.257810
  C       0.602136     -4.852814      7.270665
  H      -3.225052     -2.093574      3.180729
  H      -4.929708     -2.398776      1.558391
  H      -3.789647     -2.851439      0.257964
  H      -4.139887      1.298685      1.359868
  H      -1.456884     -2.651795     -0.134664
  H       0.911937     -2.038111     -0.443646
  H       2.261176     -1.179711      1.492151
  H      -1.159065     -1.652912      4.060395
  H      -6.706117     -4.595387      5.164139
  H      -6.413619     -3.977763      2.288696
  H      -8.103358     -3.867312      2.792825
  H      -5.525350     -1.407971      5.145970
  H      -7.630592     -6.304841      6.361650
  H      -9.498094     -7.931661      6.619364
  H     -10.909110     -8.547302      4.632641
  H      -8.599336     -5.898889      2.168838
  H      -2.830099     -3.022494      6.193594
  H      -1.885731     -6.147192      7.890672
  H      -1.868632     -4.398722      8.295198
  H      -3.695028     -3.209819      8.665512
  H      -0.224843     -4.243286      4.033753
  H       2.247697     -4.034658      3.845407
  H       3.687176     -4.329720      5.889067
  H       0.190908     -5.085176      8.252161
  N      -2.443795     -3.703642      5.533123
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.752240848790
  N      -3.044245     -4.059567      2.570544
  C      -2.646532     -4.976496      1.509093
  C      -2.163746     -6.271282      2.130249
  N      -3.173138     -6.728622      3.124578
  C      -4.385202     -7.277373      2.457471
  C      -5.565373     -7.052742      3.369351
  N      -5.505598     -5.670197      3.825950
  Mo     -3.706777     -4.822269      4.272893
  N      -2.189379     -5.773702      5.190335
  C      -1.699432     -7.110251      5.049726
  C      -2.618558     -7.770247      4.037391
  H      -1.752838     -7.650845      6.014502
  H      -0.639629     -7.113378      4.734049
  H      -3.470441     -8.229568      4.554291
  H      -2.113013     -8.543998      3.437831
  H      -6.491708     -7.250546      2.810779
  H      -5.567685     -7.764416      4.218631
  H      -4.540627     -6.736426      1.516329
  H      -4.230355     -8.343629      2.223556
  H      -1.832719     -4.556473      0.898722
  H      -3.489215     -5.170996      0.816683
  H      -1.228617     -6.086429      2.674994
  H      -1.990456     -7.056106      1.374329
  C      -2.915881     -2.625617      2.276297
  C      -3.923493     -2.214190      1.141030
  C      -3.819112     -0.781805      0.736392
  S      -3.228933     -0.246922     -0.704168
  C      -4.246574      0.252379      1.723931
  O      -4.640355     -0.008613      2.850759
  C      -1.477455     -2.220762      1.995922
  C      -0.868921     -2.331251      0.736134
  C       0.466808     -1.964211      0.557608
  C       1.220778     -1.471472      1.624633
  C       0.596655     -1.354062      2.861065
  F       1.311141     -0.867595      3.911738
  C      -0.727178     -1.717854      3.068161
  C      -6.807446     -5.018963      4.150053
  C      -7.073142     -3.851715      3.158135
  C      -6.827775     -2.487610      3.760097
  S      -7.856244     -1.197098      3.485619
  C      -5.682579     -2.329591      4.567031
  O      -4.779605     -3.246872      4.674182
  C      -7.968097     -5.994407      4.256092
  C      -8.239296     -6.581380      5.499713
  C      -9.283452     -7.496395      5.645187
  C     -10.080120     -7.846513      4.553021
  C      -9.799725     -7.250646      3.328908
  F     -10.564699     -7.575861      2.250476
  C      -8.769466     -6.335064      3.156928
  C      -1.729735     -4.822018      6.142373
  C      -2.272694     -5.154230      7.609868
  C      -3.749182     -5.110232      7.602832
  S      -4.631895     -6.233877      6.748083
  C      -4.405604     -3.962047      8.267639
  O      -5.612078     -3.791372      8.375735
  C      -0.202695     -4.686411      6.134449
  C       0.403010     -4.389260      4.903600
  C       1.786999     -4.267194      4.800408
  C       2.601133     -4.437364      5.924022
  C       1.983477     -4.730799      7.131921
  F       2.753928     -4.894985      8.241764
  C       0.603956     -4.863243      7.262677
  H      -3.225348     -2.093913      3.181573
  H      -4.926879     -2.394361      1.556243
  H      -3.784344     -2.849721      0.257875
  H      -4.143968      1.299736      1.356312
  H      -1.443808     -2.666942     -0.126724
  H       0.924214     -2.047651     -0.429380
  H       2.261467     -1.169352      1.505797
  H      -1.168933     -1.633892      4.061557
  H      -6.708583     -4.594179      5.158679
  H      -6.410958     -3.982365      2.284002
  H      -8.102659     -3.871257      2.782347
  H      -5.532369     -1.407531      5.139326
  H      -7.623556     -6.307344      6.358555
  H      -9.487935     -7.936670      6.622333
  H     -10.906069     -8.552438      4.640612
  H      -8.607873     -5.901110      2.169226
  H      -2.832463     -3.021839      6.192351
  H      -1.886392     -6.144715      7.893445
  H      -1.862562     -4.396146      8.295084
  H      -3.686059     -3.201783      8.668303
  H      -0.232691     -4.230141      4.032748
  H       2.240237     -4.027054      3.837280
  H       3.685732     -4.341374      5.873524
  H       0.194994     -5.099647      8.244173
  N      -2.447149     -3.704063      5.532805
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.752258563089
  N      -3.045034     -4.060134      2.571062
  C      -2.647441     -4.977911      1.510438
  C      -2.163399     -6.271834      2.132832
  N      -3.173413     -6.729885      3.126237
  C      -4.384581     -7.279201      2.457718
  C      -5.566004     -7.054156      3.367619
  N      -5.506574     -5.671832      3.824850
  Mo     -3.708518     -4.823568      4.274224
  N      -2.191351     -5.774353      5.191984
  C      -1.700494     -7.110544      5.051714
  C      -2.619592     -7.771120      4.039827
  H      -1.753223     -7.651224      6.016479
  H      -0.640683     -7.112405      4.736009
  H      -3.471862     -8.228871      4.557550
  H      -2.114878     -8.545943      3.441009
  H      -6.491756     -7.251490      2.807903
  H      -5.569525     -7.765960      4.216816
  H      -4.538133     -6.739418      1.515674
  H      -4.229528     -8.345759      2.225257
  H      -1.833971     -4.558407      0.899330
  H      -3.489979     -5.173980      0.818345
  H      -1.229114     -6.085201      2.678370
  H      -1.988342     -7.056549      1.377177
  C      -2.916179     -2.626846      2.277018
  C      -3.922046     -2.214469      1.139744
  C      -3.814473     -0.782480      0.735300
  S      -3.213018     -0.247850     -0.700665
  C      -4.246051      0.252566      1.720188
  O      -4.638859     -0.006961      2.847670
  C      -1.477605     -2.219815      2.000011
  C      -0.862368     -2.337197      0.744078
  C       0.473107     -1.967353      0.569747
  C       1.220278     -1.464631      1.636953
  C       0.589472     -1.340041      2.869244
  F       1.296690     -0.843336      3.919988
  C      -0.734304     -1.706515      3.072147
  C      -6.808812     -5.020427      4.146832
  C      -7.072808     -3.854885      3.152492
  C      -6.828856     -2.490157      3.753408
  S      -7.858056     -1.200887      3.476793
  C      -5.685228     -2.330798      4.562761
  O      -4.782415     -3.247533      4.674622
  C      -7.969390     -5.995548      4.254674
  C      -8.238476     -6.582152      5.499028
  C      -9.282394     -7.497030      5.646636
  C     -10.081196     -7.847234      4.556007
  C      -9.803052     -7.251565      3.331325
  F     -10.570157     -7.576660      2.254385
  C      -8.772876     -6.336220      3.157158
  C      -1.730342     -4.821141      6.141990
  C      -2.270397     -5.150259      7.610797
  C      -3.747036     -5.103170      7.606186
  S      -4.633686     -6.223865      6.751428
  C      -4.399866     -3.954501      8.273446
  O      -5.605900     -3.784304      8.388132
  C      -0.203037     -4.686539      6.130179
  C       0.398933     -4.381199      4.899605
  C       1.782895     -4.262198      4.792415
  C       2.600441     -4.444080      5.911718
  C       1.986369     -4.745695      7.119469
  F       2.760527     -4.921861      8.224871
  C       0.606933     -4.874998      7.254145
  H      -3.227490     -2.095084      3.181683
  H      -4.926110     -2.394165      1.553224
  H      -3.780222     -2.850222      0.257122
  H      -4.145808      1.299329      1.350187
  H      -1.431675     -2.680372     -0.119496
  H       0.935788     -2.056395     -0.414293
  H       2.260585     -1.160075      1.521092
  H      -1.181237     -1.615922      4.062596
  H      -6.710209     -4.593733      5.154644
  H      -6.407936     -3.986692      2.280616
  H      -8.101256     -3.875093      2.773801
  H      -5.537058     -1.407922      5.134301
  H      -7.621201     -6.307874      6.356701
  H      -9.485067     -7.937156      6.624227
  H     -10.907148     -8.552939      4.645293
  H      -8.613285     -5.902576      2.168988
  H      -2.834025     -3.022146      6.191559
  H      -1.886141     -6.140919      7.896598
  H      -1.856767     -4.391981      8.293723
  H      -3.678018     -3.194444      8.670252
  H      -0.239865     -4.213746      4.032602
  H       2.233434     -4.015541      3.829650
  H       3.685173     -4.351328      5.857971
  H       0.200383     -5.117506      8.235172
  N      -2.448993     -3.704350      5.532072
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.752284154525
  N      -3.043386     -4.060425      2.572396
  C      -2.646469     -4.979706      1.513038
  C      -2.161675     -6.272623      2.137525
  N      -3.173417     -6.731172      3.129211
  C      -4.383522     -7.280381      2.458487
  C      -5.566437     -7.054900      3.365981
  N      -5.507390     -5.673185      3.824639
  Mo     -3.709994     -4.824395      4.275918
  N      -2.194364     -5.775340      5.195616
  C      -1.702757     -7.111229      5.055996
  C      -2.621532     -7.772120      4.044039
  H      -1.755152     -7.652066      6.020705
  H      -0.642756     -7.111951      4.740860
  H      -3.474694     -8.227697      4.562297
  H      -2.117755     -8.548419      3.446404
  H      -6.491571     -7.251632      2.804925
  H      -5.571650     -7.767069      4.214952
  H      -4.534691     -6.740814      1.515994
  H      -4.228421     -8.347058      2.226601
  H      -1.833586     -4.561361      0.900456
  H      -3.489150     -5.177610      0.821668
  H      -1.229014     -6.083782      2.685026
  H      -1.983874     -7.057231      1.382382
  C      -2.915453     -2.627783      2.278633
  C      -3.922003     -2.215429      1.140845
  C      -3.811792     -0.784208      0.735793
  S      -3.199052     -0.251450     -0.696148
  C      -4.247504      0.253260      1.716512
  O      -4.635763     -0.002926      2.846234
  C      -1.477861     -2.216816      2.002084
  C      -0.857277     -2.342037      0.749578
  C       0.477210     -1.967598      0.577354
  C       1.218074     -1.452071      1.642931
  C       0.581696     -1.318999      2.871429
  F       1.281784     -0.809152      3.920614
  C      -0.741268     -1.689705      3.072122
  C      -6.810132     -5.021985      4.143613
  C      -7.072573     -3.858024      3.146994
  C      -6.830451     -2.492580      3.747281
  S      -7.860295     -1.204628      3.468017
  C      -5.687522     -2.331278      4.557716
  O      -4.785042     -3.247570      4.675058
  C      -7.970138     -5.997537      4.252409
  C      -8.238119     -6.583597      5.497380
  C      -9.281166     -7.499203      5.646153
  C     -10.080235     -7.850874      4.556119
  C      -9.803100     -7.255921      3.330930
  F     -10.570316     -7.582354      2.254472
  C      -8.773677     -6.339858      3.155572
  C      -1.731346     -4.820011      6.142482
  C      -2.269231     -5.142573      7.613028
  C      -3.745912     -5.089848      7.611626
  S      -4.638574     -6.206192      6.757112
  C      -4.392904     -3.940532      8.283148
  O      -5.598002     -3.770558      8.408333
  C      -0.203636     -4.689050      6.126817
  C       0.395103     -4.371100      4.897982
  C       1.779311     -4.258182      4.787078
  C       2.599860     -4.459672      5.900882
  C       1.988825     -4.774137      7.106905
  F       2.766485     -4.970526      8.206420
  C       0.609187     -4.897151      7.245228
  H      -3.226989     -2.096367      3.183444
  H      -4.925821     -2.396111      1.553985
  H      -3.777459     -2.851353      0.258705
  H      -4.152538      1.298698      1.341415
  H      -1.421346     -2.694486     -0.113664
  H       0.944210     -2.063076     -0.404044
  H       2.257432     -1.143881      1.528247
  H      -1.192402     -1.590643      4.059784
  H      -6.712366     -4.593531      5.150706
  H      -6.405197     -3.990742      2.277227
  H      -8.099919     -3.878895      2.765406
  H      -5.540191     -1.406652      5.126654
  H      -7.620708     -6.308067      6.354578
  H      -9.482980     -7.938885      6.624118
  H     -10.905571     -8.557180      4.646336
  H      -8.615245     -5.906936      2.166900
  H      -2.836100     -3.021971      6.189388
  H      -1.889127     -6.133576      7.903359
  H      -1.849913     -4.383645      8.291868
  H      -3.667094     -3.180706      8.673114
  H      -0.246886     -4.189826      4.036160
  H       2.227789     -4.001598      3.825946
  H       3.684955     -4.373075      5.844033
  H       0.204418     -5.149970      8.224416
  N      -2.449669     -3.703938      5.530706
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.752305695383
  N      -3.040730     -4.061060      2.573731
  C      -2.643438     -4.981112      1.515368
  C      -2.158810     -6.273269      2.141589
  N      -3.172211     -6.732172      3.131695
  C      -4.381469     -7.281241      2.459525
  C      -5.565344     -7.056174      3.365737
  N      -5.507294     -5.674886      3.825580
  Mo     -3.710167     -4.825078      4.276781
  N      -2.195390     -5.775394      5.198247
  C      -1.703272     -7.111146      5.059652
  C      -2.621389     -7.772699      4.047383
  H      -1.755650     -7.651619      6.024585
  H      -0.643051     -7.111588      4.745208
  H      -3.474935     -8.227790      4.565462
  H      -2.117277     -8.549412      3.450581
  H      -6.489824     -7.253206      2.803735
  H      -5.571558     -7.768707      4.214486
  H      -4.531822     -6.740638      1.517474
  H      -4.225845     -8.347618      2.226724
  H      -1.830815     -4.563460      0.902015
  H      -3.486067     -5.180061      0.824187
  H      -1.227814     -6.082831      2.691366
  H      -1.978447     -7.057897      1.387097
  C      -2.915589     -2.628567      2.280317
  C      -3.924836     -2.217322      1.143762
  C      -3.815193     -0.786740      0.737346
  S      -3.199709     -0.256338     -0.694418
  C      -4.248161      0.253203      1.716858
  O      -4.627370      0.000005      2.850206
  C      -1.479189     -2.214668      2.002136
  C      -0.857318     -2.343272      0.750654
  C       0.476367     -1.965973      0.578065
  C       1.215133     -1.444147      1.642054
  C       0.577288     -1.307333      2.869372
  F       1.274741     -0.790930      3.917091
  C      -0.744945     -1.680565      3.070331
  C      -6.810524     -5.023736      4.142314
  C      -7.072695     -3.860451      3.144731
  C      -6.831083     -2.494269      3.744094
  S      -7.863041     -1.207786      3.466183
  C      -5.688484     -2.332040      4.554821
  O      -4.786470     -3.248398      4.674672
  C      -7.970723     -5.999253      4.250429
  C      -8.240942     -6.583996      5.495554
  C      -9.284310     -7.499380      5.643431
  C     -10.081549     -7.852106      4.552373
  C      -9.802405     -7.258247      3.327140
  F     -10.567890     -7.585437      2.249665
  C      -8.772615     -6.342406      3.152686
  C      -1.731053     -4.818194      6.142681
  C      -2.268881     -5.135653      7.614064
  C      -3.745483     -5.078425      7.614469
  S      -4.642773     -6.192629      6.761561
  C      -4.387941     -3.928336      8.288620
  O      -5.592171     -3.757263      8.420589
  C      -0.203194     -4.690588      6.125553
  C       0.394390     -4.362240      4.898912
  C       1.778793     -4.254122      4.786456
  C       2.600549     -4.471129      5.896578
  C       1.990569     -4.796063      7.100331
  F       2.769666     -5.008297      8.195915
  C       0.610655     -4.914444      7.240129
  H      -3.226283     -2.098147      3.185934
  H      -4.927516     -2.399905      1.558563
  H      -3.779913     -2.853472      0.261816
  H      -4.157521      1.297531      1.337681
  H      -1.419594     -2.699842     -0.112051
  H       0.944423     -2.064200     -0.402558
  H       2.253825     -1.133954      1.526772
  H      -1.197002     -1.577582      4.057141
  H      -6.713770     -4.594608      5.149202
  H      -6.405342     -3.993817      2.275083
  H      -8.099961     -3.881586      2.762874
  H      -5.541005     -1.406396      5.122078
  H      -7.625020     -6.307567      6.353531
  H      -9.487889     -7.938071      6.621473
  H     -10.907051     -8.558300      4.641934
  H      -8.613042     -5.909996      2.163961
  H      -2.835824     -3.021289      6.187596
  H      -1.892247     -6.127124      7.907454
  H      -1.845501     -4.376348      8.290071
  H      -3.658880     -3.169235      8.674002
  H      -0.249114     -4.170036      4.040614
  H       2.226748     -3.989805      3.827176
  H       3.685924     -4.388962      5.838453
  H       0.206435     -5.176429      8.217155
  N      -2.448656     -3.702697      5.528747
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.752346122833
  N      -3.033576     -4.061227      2.578408
  C      -2.635869     -4.982195      1.521329
  C      -2.152653     -6.273723      2.149900
  N      -3.169557     -6.733154      3.136638
  C      -4.377277     -7.281598      2.461807
  C      -5.562645     -7.057774      3.366344
  N      -5.506485     -5.677149      3.827989
  Mo     -3.709960     -4.825742      4.278895
  N      -2.198026     -5.775490      5.204853
  C      -1.705983     -7.111407      5.068831
  C      -2.621310     -7.773366      4.053964
  H      -1.760682     -7.650981      6.034184
  H      -0.644783     -7.112833      4.757620
  H      -3.476041     -8.229102      4.569523
  H      -2.114889     -8.549769      3.458683
  H      -6.485900     -7.255732      2.802637
  H      -5.570492     -7.770800      4.214773
  H      -4.526909     -6.738280      1.521117
  H      -4.220604     -8.347193      2.226396
  H      -1.823614     -4.565814      0.906679
  H      -3.478807     -5.181901      0.830566
  H      -1.224774     -6.081278      2.704293
  H      -1.967831     -7.058336      1.396539
  C      -2.913437     -2.628559      2.286088
  C      -3.931387     -2.219257      1.155584
  C      -3.824754     -0.790130      0.744872
  S      -3.214870     -0.265655     -0.691606
  C      -4.250344      0.255271      1.722349
  O      -4.610035      0.008551      2.863192
  C      -1.480164     -2.210783      1.998780
  C      -0.863457     -2.341199      0.744991
  C       0.468338     -1.960105      0.565528
  C       1.210321     -1.432661      1.624529
  C       0.577218     -1.293314      2.854012
  F       1.277002     -0.771231      3.897369
  C      -0.743133     -1.669717      3.061550
  C      -6.810762     -5.026893      4.141530
  C      -7.073680     -3.863305      3.144400
  C      -6.831908     -2.496353      3.742937
  S      -7.865312     -1.210649      3.466051
  C      -5.689043     -2.332976      4.552776
  O      -4.787814     -3.249679      4.675171
  C      -7.970729     -6.003541      4.245421
  C      -8.247046     -6.587193      5.489666
  C      -9.290385     -7.503388      5.632936
  C     -10.081363     -7.858187      4.537999
  C      -9.796301     -7.265342      3.313649
  F     -10.555672     -7.594298      2.232374
  C      -8.766549     -6.348611      3.143857
  C      -1.731570     -4.815069      6.144925
  C      -2.270846     -5.122822      7.617782
  C      -3.747024     -5.054572      7.621220
  S      -4.654259     -6.163754      6.771115
  C      -4.379190     -3.901903      8.299748
  O      -5.581504     -3.724271      8.440480
  C      -0.203557     -4.694022      6.126433
  C       0.393700     -4.349902      4.903981
  C       1.778545     -4.250322      4.790399
  C       2.600947     -4.492650      5.895009
  C       1.991132     -4.834177      7.094175
  F       2.771024     -5.072606      8.183898
  C       0.610613     -4.944035      7.235156
  H      -3.218886     -2.100238      3.194542
  H      -4.930461     -2.404275      1.577692
  H      -3.790993     -2.856740      0.273844
  H      -4.170959      1.297134      1.334124
  H      -1.428171     -2.700959     -0.114799
  H       0.932413     -2.059966     -0.416815
  H       2.247712     -1.120329      1.503480
  H      -1.190906     -1.563358      4.049915
  H      -6.716766     -4.598587      5.149034
  H      -6.408792     -3.996897      2.272933
  H      -8.101754     -3.884195      2.764628
  H      -5.539915     -1.405520      5.116596
  H      -7.636090     -6.309078      6.350653
  H      -9.498971     -7.941095      6.610357
  H     -10.906494     -8.565253      4.624022
  H      -8.602774     -5.916473      2.155686
  H      -2.836359     -3.018449      6.183295
  H      -1.902399     -6.116191      7.915359
  H      -1.839131     -4.364028      8.289244
  H      -3.642845     -3.146587      8.678982
  H      -0.251058     -4.140623      4.050727
  H       2.227091     -3.974024      3.834777
  H       3.686799     -4.417856      5.835867
  H       0.206259     -5.220905      8.208041
  N      -2.445413     -3.699786      5.526157
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.752390107300
  N      -3.027090     -4.061311      2.583516
  C      -2.627339     -4.982030      1.527233
  C      -2.146130     -6.273451      2.157321
  N      -3.166169     -6.733354      3.140767
  C      -4.372227     -7.281603      2.463487
  C      -5.559097     -7.059829      3.366785
  N      -5.505423     -5.679333      3.829221
  Mo     -3.709780     -4.826645      4.280899
  N      -2.200328     -5.774500      5.211019
  C      -1.709110     -7.110983      5.078414
  C      -2.620116     -7.773344      4.059630
  H      -1.768208     -7.649203      6.044316
  H      -0.646506     -7.114445      4.771993
  H      -3.476105     -8.231567      4.570836
  H      -2.109624     -8.548206      3.465769
  H      -6.480862     -7.259355      2.801231
  H      -5.567918     -7.773088      4.215018
  H      -4.521874     -6.735777      1.524156
  H      -4.214081     -8.346379      2.225510
  H      -1.814333     -4.566076      0.913261
  H      -3.469547     -5.181621      0.835337
  H      -1.220888     -6.079978      2.715886
  H      -1.957651     -7.058208      1.405092
  C      -2.911768     -2.628269      2.292109
  C      -3.939121     -2.220693      1.169013
  C      -3.838856     -0.792242      0.755318
  S      -3.241290     -0.270017     -0.687112
  C      -4.251113      0.255563      1.736440
  O      -4.588861      0.011476      2.884296
  C      -1.481549     -2.208200      1.994108
  C      -0.874259     -2.336356      0.735469
  C       0.455624     -1.953276      0.546219
  C       1.205321     -1.426547      1.600093
  C       0.581655     -1.289775      2.834669
  F       1.288954     -0.768975      3.873557
  C      -0.736787     -1.667717      3.051772
  C      -6.810984     -5.030288      4.140605
  C      -7.075144     -3.865832      3.144869
  C      -6.832038     -2.498305      3.742158
  S      -7.865715     -1.212396      3.465729
  C      -5.689637     -2.334513      4.552284
  O      -4.789360     -3.251743      4.675964
  C      -7.970725     -6.008142      4.239587
  C      -8.253108     -6.591509      5.482475
  C      -9.296648     -7.508343      5.620658
  C     -10.081644     -7.864086      4.521788
  C      -9.790707     -7.271412      3.298692
  F     -10.544353     -7.601144      2.213662
  C      -8.760782     -6.354021      3.134035
  C      -1.731817     -4.811336      6.147587
  C      -2.273359     -5.111411      7.621017
  C      -3.748951     -5.030625      7.626002
  S      -4.667072     -6.134574      6.779466
  C      -4.369846     -3.872937      8.305423
  O      -5.570173     -3.684187      8.449006
  C      -0.203688     -4.696275      6.129542
  C       0.394859     -4.340865      4.910948
  C       1.780118     -4.248827      4.797728
  C       2.601804     -4.510350      5.898656
  C       1.990590     -4.863617      7.093638
  F       2.769523     -5.121302      8.179772
  C       0.609438     -4.966304      7.234298
  H      -3.211411     -2.101870      3.203486
  H      -4.934078     -2.407892      1.599819
  H      -3.805545     -2.859182      0.286984
  H      -4.181540      1.296390      1.343690
  H      -1.445008     -2.695379     -0.120654
  H       0.912100     -2.051303     -0.439854
  H       2.241533     -1.113414      1.471272
  H      -1.176558     -1.563332      4.043970
  H      -6.719818     -4.603642      5.149102
  H      -6.413966     -3.999642      2.270612
  H      -8.104592     -3.886139      2.768702
  H      -5.539869     -1.406260      5.114590
  H      -7.646983     -6.312518      6.346587
  H      -9.510178     -7.945716      6.597157
  H     -10.906615     -8.571801      4.603884
  H      -8.592446     -5.921602      2.146744
  H      -2.834945     -3.014877      6.179912
  H      -1.914099     -6.107706      7.920198
  H      -1.833939     -4.355057      8.290297
  H      -3.625744     -3.124173      8.682732
  H      -0.249457     -4.118599      4.060728
  H       2.230370     -3.964008      3.845408
  H       3.688036     -4.441178      5.839785
  H       0.203949     -5.253647      8.203679
  N      -2.442102     -3.696228      5.523576
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.752463814756
  N      -3.017644     -4.061256      2.593993
  C      -2.613175     -4.980617      1.538613
  C      -2.135324     -6.272589      2.170215
  N      -3.160449     -6.733282      3.147803
  C      -4.363349     -7.280862      2.465404
  C      -5.553128     -7.062800      3.366238
  N      -5.503225     -5.682368      3.829670
  Mo     -3.709531     -4.829162      4.286306
  N      -2.205592     -5.773767      5.222871
  C      -1.717173     -7.111810      5.096868
  C      -2.618983     -7.773756      4.069221
  H      -1.787396     -7.647703      6.063413
  H      -0.651481     -7.120008      4.801438
  H      -3.477792     -8.237398      4.570622
  H      -2.100292     -8.545027      3.477693
  H      -6.472145     -7.264277      2.796897
  H      -5.563662     -7.776440      4.214011
  H      -4.512257     -6.731448      1.527950
  H      -4.203019     -8.344473      2.223736
  H      -1.797685     -4.564615      0.927908
  H      -3.452886     -5.179353      0.843132
  H      -1.213824     -6.078674      2.735009
  H      -1.941707     -7.057446      1.419493
  C      -2.908632     -2.627686      2.303731
  C      -3.951483     -2.220894      1.194302
  C      -3.859855     -0.793940      0.774305
  S      -3.294782     -0.276326     -0.682398
  C      -4.249181      0.258318      1.761111
  O      -4.549371      0.019472      2.920049
  C      -1.483467     -2.205678      1.986529
  C      -0.896464     -2.324869      0.717278
  C       0.430024     -1.940200      0.508961
  C       1.197056     -1.421463      1.554232
  C       0.593784     -1.294177      2.799894
  F       1.318535     -0.782396      3.831115
  C      -0.721271     -1.673175      3.035709
  C      -6.811233     -5.035987      4.138464
  C      -7.077162     -3.868907      3.146638
  C      -6.831016     -2.501410      3.743045
  S      -7.861659     -1.212985      3.464128
  C      -5.690038     -2.337935      4.555242
  O      -4.791762     -3.256242      4.680557
  C      -7.969846     -6.016634      4.227800
  C      -8.260224     -6.602888      5.467255
  C      -9.303211     -7.521853      5.596136
  C     -10.079436     -7.876858      4.490954
  C      -9.780670     -7.281297      3.271026
  F     -10.525994     -7.610299      2.180092
  C      -8.751309     -6.361805      3.115726
  C      -1.733726     -4.806322      6.153935
  C      -2.278782     -5.095120      7.628087
  C      -3.753192     -4.988501      7.635707
  S      -4.693785     -6.078807      6.793549
  C      -4.350821     -3.820544      8.316600
  O      -5.547085     -3.606083      8.460077
  C      -0.205443     -4.699408      6.136199
  C       0.394784     -4.331163      4.922288
  C       1.780607     -4.249734      4.809071
  C       2.601446     -4.535348      5.904814
  C       1.988304     -4.902349      7.094607
  F       2.765700     -5.184063      8.176043
  C       0.606366     -4.994930      7.235372
  H      -3.197540     -2.103745      3.219861
  H      -4.939568     -2.406736      1.641430
  H      -3.833747     -2.862836      0.312622
  H      -4.199844      1.296963      1.359737
  H      -1.480972     -2.678430     -0.131876
  H       0.870100     -2.031208     -0.485195
  H       2.231224     -1.107998      1.410648
  H      -1.144254     -1.576831      4.036092
  H      -6.725112     -4.613663      5.149267
  H      -6.422325     -4.002432      2.267547
  H      -8.109008     -3.887440      2.776865
  H      -5.540224     -1.409283      5.116794
  H      -7.661389     -6.324098      6.336507
  H      -9.523256     -7.961297      6.570251
  H     -10.903595     -8.586316      4.565799
  H      -8.576379     -5.926839      2.130696
  H      -2.834764     -3.008600      6.173991
  H      -1.937722     -6.097898      7.927052
  H      -1.825199     -4.346088      8.296073
  H      -3.591449     -3.087674      8.694967
  H      -0.248481     -4.092806      4.075763
  H       2.233179     -3.954636      3.860957
  H       3.688107     -4.473575      5.845936
  H       0.199493     -5.294151      8.200596
  N      -2.436048     -3.691192      5.521518
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.752536508625
  N      -3.014972     -4.060498      2.600376
  C      -2.603186     -4.977656      1.545706
  C      -2.128297     -6.270477      2.177824
  N      -3.156398     -6.731562      3.151590
  C      -4.357221     -7.278841      2.465559
  C      -5.549100     -7.064229      3.364929
  N      -5.501967     -5.683495      3.828543
  Mo     -3.709632     -4.830954      4.290686
  N      -2.208942     -5.772013      5.229848
  C      -1.723879     -7.111774      5.109252
  C      -2.617957     -7.772940      4.074302
  H      -1.804879     -7.645799      6.076065
  H      -0.655628     -7.124408      4.823540
  H      -3.478880     -8.241630      4.567229
  H      -2.092561     -8.540713      3.484093
  H      -6.466237     -7.266868      2.792970
  H      -5.559722     -7.778182      4.212224
  H      -4.505559     -6.727664      1.529084
  H      -4.195396     -8.341824      2.221859
  H      -1.783298     -4.560146      0.941709
  H      -3.437940     -5.175309      0.843863
  H      -1.208448     -6.077635      2.745843
  H      -1.932488     -7.055594      1.427955
  C      -2.909868     -2.626699      2.309295
  C      -3.960807     -2.220512      1.207769
  C      -3.876812     -0.793797      0.784925
  S      -3.343077     -0.274942     -0.682408
  C      -4.242800      0.258254      1.781825
  O      -4.516884      0.018643      2.946801
  C      -1.487446     -2.204805      1.980330
  C      -0.917531     -2.312365      0.702151
  C       0.407000     -1.929377      0.479804
  C       1.189624     -1.424942      1.520430
  C       0.603887     -1.310730      2.775698
  F       1.345408     -0.814357      3.802425
  C      -0.709258     -1.687814      3.025423
  C      -6.812163     -5.039430      4.136416
  C      -7.078710     -3.869721      3.148311
  C      -6.830360     -2.503040      3.745355
  S      -7.857090     -1.211864      3.463149
  C      -5.691021     -2.340814      4.560744
  O      -4.794573     -3.260187      4.685623
  C      -7.969394     -6.022405      4.218748
  C      -8.262763     -6.613214      5.455193
  C      -9.304725     -7.534283      5.577876
  C     -10.076797     -7.886840      4.469133
  C      -9.775026     -7.286899      3.251982
  F     -10.516468     -7.613816      2.157845
  C      -8.746696     -6.365350      3.102894
  C      -1.734431     -4.803070      6.159083
  C      -2.281700     -5.086966      7.632506
  C      -3.754894     -4.960011      7.641481
  S      -4.713270     -6.037267      6.801345
  C      -4.334180     -3.783323      8.322366
  O      -5.527012     -3.546266      8.460801
  C      -0.205887     -4.700931      6.143274
  C       0.396870     -4.331405      4.931044
  C       1.783176     -4.255507      4.819233
  C       2.602223     -4.547951      5.914516
  C       1.986454     -4.916515      7.102485
  F       2.761432     -5.204484      8.184076
  C       0.603973     -5.004055      7.241804
  H      -3.193029     -2.102936      3.227406
  H      -4.945214     -2.403484      1.664291
  H      -3.853725     -2.864846      0.326585
  H      -4.203349      1.297178      1.380059
  H      -1.514534     -2.657220     -0.141984
  H       0.833179     -2.011062     -0.521189
  H       2.222767     -1.112998      1.366562
  H      -1.118615     -1.603116      4.032687
  H      -6.729599     -4.620728      5.149040
  H      -6.427344     -4.002477      2.266474
  H      -8.111921     -3.886730      2.782279
  H      -5.542755     -1.413344      5.124656
  H      -7.667673     -6.335987      6.327499
  H      -9.527137     -7.977177      6.549889
  H     -10.900074     -8.597823      4.539022
  H      -8.568544     -5.927214      2.119863
  H      -2.832057     -3.003999      6.171988
  H      -1.954620     -6.095300      7.928456
  H      -1.818941     -4.346109      8.303093
  H      -3.563592     -3.065523      8.706848
  H      -0.243982     -4.088315      4.084055
  H       2.237909     -3.958896      3.872603
  H       3.689121     -4.489505      5.856838
  H       0.195215     -5.304215      8.205947
  N      -2.432087     -3.687336      5.520871
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.752620435188
  N      -3.017151     -4.060209      2.605765
  C      -2.596920     -4.975133      1.552017
  C      -2.124055     -6.268706      2.184404
  N      -3.154115     -6.730583      3.155205
  C      -4.352829     -7.277605      2.464859
  C      -5.547487     -7.064831      3.361210
  N      -5.501717     -5.684001      3.825219
  Mo     -3.710795     -4.833924      4.296758
  N      -2.212334     -5.771983      5.235392
  C      -1.730719     -7.113481      5.119452
  C      -2.618423     -7.773418      4.078435
  H      -1.822196     -7.646092      6.086202
  H      -0.660237     -7.129748      4.842735
  H      -3.481314     -8.245636      4.564452
  H      -2.088367     -8.538541      3.488943
  H      -6.462864     -7.266761      2.786169
  H      -5.559054     -7.779117      4.208014
  H      -4.498255     -6.726848      1.527819
  H      -4.190251     -8.340682      2.221699
  H      -1.771704     -4.555482      0.956533
  H      -3.425182     -5.172085      0.842369
  H      -1.204735     -6.077515      2.753808
  H      -1.927376     -7.053734      1.434596
  C      -2.912631     -2.626579      2.313784
  C      -3.967227     -2.218143      1.217505
  C      -3.884115     -0.792150      0.790910
  S      -3.385157     -0.273847     -0.687771
  C      -4.228602      0.261240      1.795489
  O      -4.483902      0.022588      2.964684
  C      -1.491564     -2.205664      1.977841
  C      -0.935465     -2.301606      0.692636
  C       0.387917     -1.921319      0.460040
  C       1.183206     -1.431894      1.498247
  C       0.611377     -1.330262      2.761038
  F       1.366918     -0.849051      3.784752
  C      -0.700577     -1.704653      3.020972
  C      -6.813863     -5.041242      4.131182
  C      -7.078072     -3.869988      3.144823
  C      -6.829022     -2.504543      3.743592
  S      -7.850003     -1.210348      3.454764
  C      -5.692913     -2.344071      4.565351
  O      -4.798389     -3.264119      4.691779
  C      -7.969691     -6.025799      4.209154
  C      -8.261226     -6.622468      5.443241
  C      -9.301399     -7.545954      5.562860
  C     -10.073579     -7.895041      4.453156
  C      -9.773616     -7.289425      3.238309
  F     -10.515272     -7.613373      2.143499
  C      -8.746991     -6.365523      3.092249
  C      -1.736072     -4.803361      6.164952
  C      -2.282383     -5.087063      7.637281
  C      -3.754459     -4.941055      7.649987
  S      -4.729954     -6.000687      6.806480
  C      -4.315884     -3.759421      8.336332
  O      -5.505292     -3.501506      8.470591
  C      -0.207242     -4.701431      6.148276
  C       0.395112     -4.338132      4.934065
  C       1.781635     -4.262085      4.821412
  C       2.601238     -4.548548      5.917711
  C       1.985827     -4.911299      7.107728
  F       2.761090     -5.193795      8.190535
  C       0.603414     -4.998699      7.247850
  H      -3.192018     -2.101946      3.232731
  H      -4.950370     -2.392087      1.680448
  H      -3.871048     -2.866055      0.337713
  H      -4.195305      1.299905      1.392391
  H      -1.542984     -2.638272     -0.147424
  H       0.803210     -1.993994     -0.546215
  H       2.215797     -1.121604      1.337509
  H      -1.100438     -1.629885      4.032966
  H      -6.734308     -4.624139      5.144712
  H      -6.425782     -4.002608      2.263651
  H      -8.110984     -3.885475      2.777905
  H      -5.548219     -1.418156      5.132810
  H      -7.666646     -6.347575      6.316646
  H      -9.522124     -7.993450      6.533149
  H     -10.895678     -8.607640      4.520393
  H      -8.569260     -5.923687      2.110814
  H      -2.832448     -3.002587      6.174174
  H      -1.966989     -6.100692      7.927902
  H      -1.811431     -4.355884      8.312469
  H      -3.535162     -3.058029      8.730302
  H      -0.245037     -4.099100      4.085307
  H       2.235546     -3.969181      3.873233
  H       3.688085     -4.489874      5.859363
  H       0.195082     -5.293300      8.213892
  N      -2.431365     -3.686685      5.524452
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.750933265375
  N      -3.008648     -4.088283      2.576242
  C      -2.566066     -4.998296      1.520776
  C      -2.124713     -6.299626      2.168549
  N      -3.174583     -6.741177      3.135277
  C      -4.379158     -7.277248      2.440369
  C      -5.569597     -7.064484      3.345501
  N      -5.519775     -5.681911      3.814551
  Mo     -3.723106     -4.838515      4.273119
  N      -2.226015     -5.777245      5.216446
  C      -1.752394     -7.124890      5.100733
  C      -2.655334     -7.785254      4.075284
  H      -1.832593     -7.651462      6.072290
  H      -0.687011     -7.147129      4.807495
  H      -3.528279     -8.233924      4.572187
  H      -2.138803     -8.572321      3.498776
  H      -6.487913     -7.261852      2.772867
  H      -5.577615     -7.784604      4.191429
  H      -4.522527     -6.713651      1.503697
  H      -4.223978     -8.344554      2.186853
  H      -1.709828     -4.582674      0.946522
  H      -3.381807     -5.179685      0.772083
  H      -1.205399     -6.121583      2.749025
  H      -1.930731     -7.090929      1.425043
  C      -2.907337     -2.648344      2.303172
  C      -3.945856     -2.234785      1.184735
  C      -3.862508     -0.797677      0.768613
  S      -3.302331     -0.262609     -0.686340
  C      -4.255017      0.252661      1.772086
  O      -4.519552     -0.001107      2.944977
  C      -1.475168     -2.211302      2.009687
  C      -0.875142     -2.299245      0.741475
  C       0.456172     -1.889365      0.555003
  C       1.215360     -1.375489      1.622893
  C       0.598896     -1.280436      2.867383
  F       1.318228     -0.772084      3.920257
  C      -0.722459     -1.684708      3.081069
  C      -6.830196     -5.037767      4.130957
  C      -7.106428     -3.876091      3.137129
  C      -6.846424     -2.504399      3.721458
  S      -7.856352     -1.203321      3.416249
  C      -5.701915     -2.340881      4.531983
  O      -4.813489     -3.267047      4.654987
  C      -7.979731     -6.029195      4.233381
  C      -8.232512     -6.634719      5.474518
  C      -9.262455     -7.568045      5.618834
  C     -10.063409     -7.918460      4.527270
  C      -9.801790     -7.303935      3.305747
  F     -10.571187     -7.629775      2.228321
  C      -8.785702     -6.369902      3.135186
  C      -1.731185     -4.802700      6.135489
  C      -2.278699     -5.065712      7.613241
  C      -3.756276     -4.902041      7.630837
  S      -4.746597     -5.967134      6.791792
  C      -4.303858     -3.692468      8.294013
  O      -5.492940     -3.417865      8.434778
  C      -0.200748     -4.717213      6.115991
  C       0.399907     -4.342393      4.901194
  C       1.781721     -4.250440      4.789328
  C       2.601662     -4.555042      5.886048
  C       1.990933     -4.946256      7.076290
  F       2.767765     -5.252127      8.158586
  C       0.612080     -5.036753      7.216767
  H      -3.213041     -2.123784      3.220671
  H      -4.936156     -2.407733      1.631865
  H      -3.836306     -2.881958      0.300098
  H      -4.256859      1.305646      1.363176
  H      -1.456246     -2.646279     -0.120562
  H       0.906233     -1.954560     -0.438147
  H       2.253885     -1.040099      1.499225
  H      -1.160396     -1.617463      4.079772
  H      -6.736563     -4.611867      5.140927
  H      -6.461875     -4.014876      2.250223
  H      -8.143141     -3.895694      2.779805
  H      -5.544453     -1.408579      5.086122
  H      -7.614611     -6.358399      6.333563
  H      -9.452734     -8.022540      6.594317
  H     -10.878183     -8.639239      4.613527
  H      -8.637274     -5.923070      2.149405
  H      -2.811334     -3.002081      6.151457
  H      -1.968780     -6.082745      7.913698
  H      -1.796286     -4.329017      8.282229
  H      -3.511269     -2.991853      8.674038
  H      -0.237383     -4.095692      4.047688
  H       2.231802     -3.939452      3.842016
  H       3.684981     -4.489475      5.828056
  H       0.206006     -5.344888      8.183396
  N      -2.434386     -3.685265      5.493573
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.748923271919
  N      -2.992541     -4.098285      2.561509
  C      -2.533464     -5.008379      1.509245
  C      -2.115784     -6.312137      2.165704
  N      -3.177966     -6.740066      3.127828
  C      -4.384492     -7.270409      2.425699
  C      -5.580001     -7.059217      3.325315
  N      -5.530935     -5.677107      3.806917
  Mo     -3.732958     -4.835488      4.257424
  N      -2.234697     -5.770960      5.220056
  C      -1.761051     -7.121903      5.096160
  C      -2.669671     -7.782478      4.079252
  H      -1.829251     -7.650377      6.067304
  H      -0.701400     -7.142999      4.788700
  H      -3.546491     -8.216514      4.579296
  H      -2.158777     -8.579972      3.514014
  H      -6.495063     -7.251147      2.744142
  H      -5.594888     -7.786922      4.168402
  H      -4.521740     -6.699664      1.489357
  H      -4.231972     -8.339175      2.166936
  H      -1.658563     -4.599268      0.952591
  H      -3.336494     -5.182247      0.739088
  H      -1.197513     -6.146523      2.752660
  H      -1.927486     -7.105848      1.424882
  C      -2.890607     -2.658980      2.295079
  C      -3.907043     -2.238125      1.175462
  C      -3.823498     -0.793429      0.795045
  S      -3.238537     -0.220082     -0.623533
  C      -4.256121      0.231193      1.805383
  O      -4.541862     -0.043152      2.961916
  C      -1.465143     -2.218333      2.022705
  C      -0.848656     -2.291619      0.777483
  C       0.474150     -1.880179      0.610485
  C       1.209207     -1.382070      1.674677
  C       0.576468     -1.301751      2.895169
  F       1.271074     -0.814595      3.944823
  C      -0.737686     -1.704250      3.088958
  C      -6.843486     -5.036138      4.124744
  C      -7.134740     -3.885201      3.121063
  C      -6.864030     -2.505684      3.685873
  S      -7.857100     -1.197362      3.354445
  C      -5.719020     -2.334326      4.493557
  O      -4.826550     -3.255594      4.627142
  C      -7.986016     -6.035379      4.242649
  C      -8.211692     -6.648732      5.487779
  C      -9.233037     -7.589887      5.646788
  C     -10.052678     -7.940395      4.566491
  C      -9.818112     -7.317740      3.341488
  F     -10.606002     -7.642818      2.274922
  C      -8.810820     -6.375782      3.156400
  C      -1.736072     -4.788110      6.133896
  C      -2.281910     -5.037861      7.613149
  C      -3.765191     -4.867767      7.636437
  S      -4.763108     -5.936050      6.798222
  C      -4.306686     -3.645295      8.291063
  O      -5.494161     -3.366443      8.441566
  C      -0.205068     -4.707638      6.102097
  C       0.381471     -4.313697      4.878927
  C       1.763907     -4.227306      4.757062
  C       2.596670     -4.559351      5.846593
  C       1.998864     -4.973315      7.043017
  F       2.789134     -5.307210      8.119204
  C       0.619391     -5.057021      7.195657
  H      -3.203121     -2.144276      3.204820
  H      -4.899498     -2.435948      1.597487
  H      -3.774586     -2.864252      0.285956
  H      -4.257714      1.291939      1.415285
  H      -1.410006     -2.629984     -0.082512
  H       0.937268     -1.933989     -0.364663
  H       2.241772     -1.049737      1.565759
  H      -1.186208     -1.644746      4.070430
  H      -6.745036     -4.600040      5.131570
  H      -6.506267     -4.031891      2.223504
  H      -8.177214     -3.908855      2.781475
  H      -5.559416     -1.391833      5.030051
  H      -7.578591     -6.371984      6.338139
  H      -9.402158     -8.050740      6.625223
  H     -10.861420     -8.667332      4.664453
  H      -8.683974     -5.923001      2.168543
  H      -2.802294     -2.988197      6.144955
  H      -1.971712     -6.054866      7.924521
  H      -1.794783     -4.296355      8.278582
  H      -3.506357     -2.949311      8.672789
  H      -0.265016     -4.052818      4.031125
  H       2.203495     -3.899819      3.805291
  H       3.681008     -4.499443      5.778468
  H       0.221442     -5.381623      8.166594
  N      -2.456899     -3.674773      5.486425
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.747762855617
  N      -3.002857     -4.103313      2.555154
  C      -2.541786     -5.011954      1.501552
  C      -2.129840     -6.319761      2.157639
  N      -3.192885     -6.742968      3.119510
  C      -4.400680     -7.268605      2.417540
  C      -5.591212     -7.058738      3.323175
  N      -5.536947     -5.679326      3.809858
  Mo     -3.740579     -4.834293      4.253700
  N      -2.244711     -5.779102      5.211705
  C      -1.773964     -7.131443      5.085009
  C      -2.688635     -7.788206      4.070323
  H      -1.840483     -7.660660      6.055768
  H      -0.715304     -7.153473      4.775073
  H      -3.567838     -8.218172      4.572113
  H      -2.183208     -8.590103      3.504487
  H      -6.509536     -7.245578      2.746161
  H      -5.603426     -7.789186      4.162666
  H      -4.538576     -6.693954      1.482954
  H      -4.250512     -8.337163      2.153966
  H      -1.663220     -4.602572      0.947496
  H      -3.342901     -5.180101      0.724916
  H      -1.210945     -6.158365      2.745655
  H      -1.943310     -7.113891      1.417369
  C      -2.887483     -2.665706      2.295312
  C      -3.888054     -2.225167      1.184387
  C      -3.780112     -0.787109      0.820848
  S      -3.148990     -0.208015     -0.563354
  C      -4.211536      0.219978      1.823384
  O      -4.526700     -0.067606      2.960289
  C      -1.457445     -2.240400      2.035619
  C      -0.828408     -2.319896      0.802058
  C       0.498487     -1.914537      0.651751
  C       1.224933     -1.413643      1.721602
  C       0.580054     -1.327698      2.930484
  F       1.266569     -0.834660      3.985617
  C      -0.738583     -1.726984      3.107128
  C      -6.849803     -5.037100      4.131995
  C      -7.140667     -3.885110      3.128542
  C      -6.866656     -2.503856      3.690897
  S      -7.857847     -1.195403      3.355076
  C      -5.720964     -2.333395      4.496311
  O      -4.832542     -3.258417      4.622937
  C      -7.991335     -6.039078      4.245845
  C      -8.216236     -6.659562      5.486993
  C      -9.236162     -7.602420      5.640532
  C     -10.055129     -7.948034      4.558485
  C      -9.821381     -7.318665      3.337870
  F     -10.608280     -7.639165      2.269508
  C      -8.815619     -6.374708      3.158294
  C      -1.742637     -4.799201      6.124185
  C      -2.274871     -5.058078      7.606614
  C      -3.752207     -4.876768      7.643217
  S      -4.764497     -5.925798      6.803738
  C      -4.279285     -3.666927      8.322007
  O      -5.457859     -3.378674      8.475237
  C      -0.214249     -4.703206      6.082784
  C       0.363694     -4.366620      4.864162
  C       1.737040     -4.237400      4.724888
  C       2.573557     -4.472460      5.795358
  C       1.985776     -4.833775      6.991070
  F       2.779550     -5.069620      8.051548
  C       0.613037     -4.956263      7.158279
  H      -3.196651     -2.154299      3.201114
  H      -4.880954     -2.414113      1.598083
  H      -3.763665     -2.837916      0.298260
  H      -4.174828      1.278165      1.449616
  H      -1.382999     -2.656250     -0.061180
  H       0.972095     -1.972467     -0.314773
  H       2.260632     -1.083496      1.626277
  H      -1.197967     -1.665758      4.080686
  H      -6.750871     -4.602906      5.138596
  H      -6.514302     -4.030555      2.228756
  H      -8.184581     -3.909254      2.790836
  H      -5.557529     -1.394091      5.035146
  H      -7.584730     -6.385732      6.338477
  H      -9.405021     -8.068213      6.616058
  H     -10.862636     -8.676480      4.651775
  H      -8.689012     -5.917005      2.173023
  H      -2.820738     -3.002174      6.146407
  H      -1.968277     -6.076300      7.904922
  H      -1.777346     -4.322470      8.267193
  H      -3.474665     -2.972751      8.692595
  H      -0.283075     -4.183271      4.032321
  H       2.167128     -3.951935      3.773360
  H       3.652809     -4.376594      5.713799
  H       0.223047     -5.228635      8.126372
  N      -2.464453     -3.681855      5.487639
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.749652927479
  N      -3.002972     -4.083281      2.570405
  C      -2.557038     -4.996772      1.520456
  C      -2.130010     -6.300054      2.162752
  N      -3.173239     -6.732795      3.131733
  C      -4.379503     -7.266920      2.440094
  C      -5.571160     -7.062692      3.344299
  N      -5.525494     -5.683152      3.823751
  Mo     -3.729138     -4.828382      4.263980
  N      -2.231723     -5.769854      5.228486
  C      -1.753309     -7.118154      5.095020
  C      -2.655809     -7.773974      4.070961
  H      -1.823192     -7.655873      6.059562
  H      -0.694231     -7.135263      4.790893
  H      -3.525231     -8.218167      4.564055
  H      -2.140576     -8.560165      3.498785
  H      -6.488385     -7.261104      2.770467
  H      -5.576317     -7.786803      4.187025
  H      -4.526188     -6.698394      1.509178
  H      -4.221786     -8.330430      2.179220
  H      -1.697034     -4.589599      0.958278
  H      -3.363357     -5.173890      0.771628
  H      -1.208294     -6.138578      2.735442
  H      -1.954334     -7.089262      1.416621
  C      -2.890355     -2.651267      2.294931
  C      -3.904022     -2.216276      1.193559
  C      -3.805048     -0.784135      0.835816
  S      -3.241844     -0.205209     -0.582313
  C      -4.191499      0.220657      1.866177
  O      -4.499517     -0.055564      3.002794
  C      -1.465324     -2.236680      2.005300
  C      -0.870863     -2.314542      0.745713
  C       0.454493     -1.930077      0.562291
  C       1.215011     -1.451030      1.624395
  C       0.604741     -1.363653      2.859637
  F       1.324622     -0.894968      3.907867
  C      -0.711797     -1.742973      3.069233
  C      -6.839843     -5.044325      4.141799
  C      -7.130632     -3.882756      3.146165
  C      -6.864586     -2.506294      3.718390
  S      -7.870857     -1.204105      3.409250
  C      -5.717984     -2.336770      4.519704
  O      -4.821039     -3.255047      4.637310
  C      -7.986333     -6.041625      4.231379
  C      -8.249309     -6.655865      5.466504
  C      -9.280274     -7.588576      5.594862
  C     -10.071576     -7.930266      4.492975
  C      -9.799385     -7.308070      3.277640
  F     -10.559749     -7.623753      2.190323
  C      -8.782536     -6.374374      3.123152
  C      -1.749356     -4.790036      6.151907
  C      -2.286074     -5.056694      7.628655
  C      -3.766097     -4.899885      7.662656
  S      -4.762813     -5.951699      6.821224
  C      -4.312246     -3.711593      8.359656
  O      -5.489353     -3.447282      8.516120
  C      -0.219073     -4.681458      6.108295
  C       0.359204     -4.373502      4.882099
  C       1.741186     -4.273552      4.739798
  C       2.588406     -4.484623      5.813522
  C       1.997209     -4.800901      7.015450
  F       2.798722     -5.005393      8.080888
  C       0.612792     -4.909541      7.186519
  H      -3.181369     -2.138407      3.205373
  H      -4.897174     -2.420354      1.609851
  H      -3.770056     -2.824281      0.301742
  H      -4.113059      1.267242      1.506879
  H      -1.451099     -2.640760     -0.112201
  H       0.900704     -1.990108     -0.424222
  H       2.249748     -1.139294      1.502412
  H      -1.138564     -1.680003      4.062699
  H      -6.751525     -4.619043      5.153532
  H      -6.506080     -4.023306      2.245745
  H      -8.173695     -3.905393      2.810294
  H      -5.559815     -1.402811      5.067780
  H      -7.639964     -6.386174      6.334445
  H      -9.479367     -8.049194      6.566378
  H     -10.887143     -8.650187      4.567073
  H      -8.627166     -5.919270      2.141487
  H      -2.833842     -2.992387      6.159348
  H      -1.970655     -6.068197      7.931335
  H      -1.804443     -4.318954      8.296173
  H      -3.518698     -3.019329      8.753551
  H      -0.294973     -4.208699      4.054123
  H       2.176577     -4.018453      3.783988
  H       3.678608     -4.403568      5.728792
  H       0.220678     -5.153991      8.160296
  N      -2.471093     -3.676248      5.509026
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.751583198557
  N      -3.009588     -4.062535      2.597593
  C      -2.584525     -4.976427      1.544073
  C      -2.130278     -6.278208      2.171609
  N      -3.161756     -6.731251      3.140372
  C      -4.363401     -7.267325      2.447349
  C      -5.557062     -7.056977      3.344030
  N      -5.505210     -5.681861      3.826136
  Mo     -3.712196     -4.833882      4.288186
  N      -2.219666     -5.787203      5.234411
  C      -1.743029     -7.131715      5.103231
  C      -2.636673     -7.779236      4.061950
  H      -1.830401     -7.673869      6.064787
  H      -0.675813     -7.148091      4.819267
  H      -3.503826     -8.241873      4.545953
  H      -2.114100     -8.550017      3.474617
  H      -6.472867     -7.248119      2.765605
  H      -5.572904     -7.779589      4.183883
  H      -4.505959     -6.708250      1.514457
  H      -4.204697     -8.329191      2.195042
  H      -1.748248     -4.560994      0.960954
  H      -3.404829     -5.160338      0.821626
  H      -1.208498     -6.104322      2.737962
  H      -1.947707     -7.061333      1.419417
  C      -2.900678     -2.630832      2.304594
  C      -3.944647     -2.211667      1.214118
  C      -3.850165     -0.791645      0.807518
  S      -3.329906     -0.266011     -0.647799
  C      -4.185662      0.248887      1.812678
  O      -4.448310      0.011715      2.977077
  C      -1.480701     -2.218379      1.974057
  C      -0.915476     -2.329636      0.699498
  C       0.407075     -1.960209      0.474938
  C       1.193096     -1.465677      1.510262
  C       0.612026     -1.346030      2.761371
  F       1.357601     -0.860244      3.781917
  C      -0.699679     -1.709351      3.013072
  C      -6.816474     -5.039701      4.141505
  C      -7.092922     -3.872719      3.150366
  C      -6.832536     -2.500956      3.733638
  S      -7.847322     -1.204755      3.435817
  C      -5.690480     -2.336255      4.546045
  O      -4.798156     -3.256803      4.670904
  C      -7.969084     -6.028264      4.222559
  C      -8.252960     -6.629809      5.453497
  C      -9.291045     -7.552980      5.573452
  C     -10.068254     -7.897780      4.467218
  C      -9.775208     -7.288529      3.255811
  F     -10.521573     -7.608092      2.164235
  C      -8.751531     -6.364088      3.109670
  C      -1.748513     -4.826229      6.173776
  C      -2.285275     -5.120862      7.642160
  C      -3.752563     -4.954500      7.664785
  S      -4.748397     -5.982657      6.812614
  C      -4.292560     -3.788780      8.382858
  O      -5.469385     -3.520149      8.530745
  C      -0.224455     -4.702429      6.146293
  C       0.366794     -4.341291      4.932223
  C       1.745042     -4.213162      4.812580
  C       2.567914     -4.452957      5.900398
  C       1.963104     -4.820737      7.090103
  F       2.739992     -5.051387      8.167759
  C       0.588581     -4.955403      7.237280
  H      -3.173232     -2.106339      3.218665
  H      -4.929597     -2.394001      1.661588
  H      -3.841870     -2.843541      0.333669
  H      -4.113237      1.279003      1.409305
  H      -1.515580     -2.672663     -0.138177
  H       0.830545     -2.047055     -0.523078
  H       2.225354     -1.165330      1.355864
  H      -1.106360     -1.618066      4.016576
  H      -6.732098     -4.620051      5.153491
  H      -6.457879     -4.010546      2.256749
  H      -8.132681     -3.890251      2.802421
  H      -5.539525     -1.408057      5.106797
  H      -7.655868     -6.357220      6.324536
  H      -9.506572     -8.003113      6.541748
  H     -10.889021     -8.610183      4.534820
  H      -8.580337     -5.918341      2.130746
  H      -2.853669     -3.029010      6.197837
  H      -1.977726     -6.135697      7.923927
  H      -1.806434     -4.399748      8.316914
  H      -3.500971     -3.103085      8.779660
  H      -0.274540     -4.141438      4.091478
  H       2.189650     -3.912400      3.865096
  H       3.648868     -4.353023      5.836249
  H       0.188373     -5.242723      8.203416
  N      -2.454451     -3.702592      5.546241
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.752534054579
  N      -3.008145     -4.053285      2.607744
  C      -2.575525     -4.967149      1.555959
  C      -2.120605     -6.267880      2.186846
  N      -3.157280     -6.722763      3.151254
  C      -4.356196     -7.258384      2.452627
  C      -5.553104     -7.051064      3.345685
  N      -5.504186     -5.676644      3.830294
  Mo     -3.710225     -4.828323      4.297732
  N      -2.220041     -5.776418      5.242505
  C      -1.745299     -7.121197      5.119421
  C      -2.636791     -7.770322      4.076230
  H      -1.836939     -7.659366      6.083010
  H      -0.675293     -7.139744      4.840463
  H      -3.507699     -8.231213      4.558678
  H      -2.113015     -8.542956      3.491442
  H      -6.466620     -7.242118      2.763281
  H      -5.571940     -7.775097      4.184399
  H      -4.495666     -6.696094      1.520765
  H      -4.196236     -8.319779      2.197891
  H      -1.735345     -4.549248      0.977705
  H      -3.392001     -5.152319      0.826821
  H      -1.200269     -6.090879      2.757659
  H      -1.932661     -7.051525      1.434499
  C      -2.913677     -2.618464      2.307932
  C      -3.967445     -2.221294      1.200049
  C      -3.900336     -0.797300      0.766678
  S      -3.397001     -0.290570     -0.710010
  C      -4.244429      0.268703      1.757952
  O      -4.454841      0.051326      2.939220
  C      -1.488052     -2.193879      1.982073
  C      -0.916606     -2.293314      0.704769
  C       0.409139     -1.917055      0.482659
  C       1.191768     -1.430623      1.523556
  C       0.604959     -1.324476      2.777933
  F       1.347383     -0.847994      3.802942
  C      -0.709231     -1.692221      3.027959
  C      -6.816894     -5.036053      4.138265
  C      -7.089820     -3.872041      3.144042
  C      -6.831113     -2.499532      3.724945
  S      -7.847252     -1.204806      3.420427
  C      -5.692437     -2.331883      4.544942
  O      -4.799058     -3.250562      4.680265
  C      -7.966576     -6.027973      4.218450
  C      -8.246882     -6.632395      5.449332
  C      -9.277287     -7.565565      5.568742
  C     -10.050731     -7.917084      4.462070
  C      -9.762126     -7.303831      3.250524
  F     -10.504638     -7.630316      2.158427
  C      -8.745616     -6.369968      3.104802
  C      -1.745043     -4.813341      6.177005
  C      -2.282830     -5.102271      7.646120
  C      -3.749266     -4.926757      7.667981
  S      -4.750987     -5.950165      6.816915
  C      -4.278730     -3.752883      8.384526
  O      -5.464973     -3.468973      8.537950
  C      -0.218495     -4.709102      6.148144
  C       0.370696     -4.369342      4.931190
  C       1.757764     -4.299239      4.812650
  C       2.586697     -4.566676      5.902593
  C       1.982056     -4.901248      7.093881
  F       2.766002     -5.159237      8.172478
  C       0.601453     -4.984163      7.240940
  H      -3.199478     -2.084917      3.222998
  H      -4.953760     -2.407901      1.650956
  H      -3.854400     -2.869721      0.322432
  H      -4.231255      1.298750      1.325094
  H      -1.514366     -2.631180     -0.137643
  H       0.836836     -1.993263     -0.517794
  H       2.225982     -1.125908      1.370983
  H      -1.120961     -1.611357      4.034111
  H      -6.736922     -4.613757      5.149208
  H      -6.451104     -4.012513      2.253267
  H      -8.128475     -3.889161      2.792125
  H      -5.547993     -1.401114      5.104716
  H      -7.651726     -6.356238      6.320554
  H      -9.488933     -8.019196      6.536930
  H     -10.865154     -8.637958      4.529261
  H      -8.576384     -5.923343      2.125290
  H      -2.854084     -3.015506      6.194559
  H      -1.982189     -6.119829      7.929132
  H      -1.796461     -4.384499      8.320610
  H      -3.472224     -3.073273      8.776145
  H      -0.276990     -4.147639      4.088200
  H       2.201413     -4.024094      3.863036
  H       3.672840     -4.511548      5.838861
  H       0.202082     -5.256482      8.208417
  N      -2.445535     -3.690450      5.544966
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.750708277091
  N      -3.008928     -4.078273      2.593495
  C      -2.569378     -4.990892      1.543150
  C      -2.127291     -6.295278      2.175873
  N      -3.168767     -6.736545      3.143430
  C      -4.373666     -7.264682      2.447789
  C      -5.564843     -7.057769      3.350014
  N      -5.514289     -5.679196      3.821282
  Mo     -3.714293     -4.839146      4.283882
  N      -2.217903     -5.788584      5.233843
  C      -1.749178     -7.135032      5.106541
  C      -2.656411     -7.783635      4.078063
  H      -1.826505     -7.673307      6.070654
  H      -0.685187     -7.156428      4.808668
  H      -3.532648     -8.223562      4.572695
  H      -2.149143     -8.573824      3.501083
  H      -6.483558     -7.256915      2.780923
  H      -5.569774     -7.775625      4.193899
  H      -4.516458     -6.693965      1.520460
  H      -4.218144     -8.325168      2.183711
  H      -1.719462     -4.576040      0.978982
  H      -3.377319     -5.169628      0.804376
  H      -1.201184     -6.131762      2.745419
  H      -1.951959     -7.081313      1.421252
  C      -2.905370     -2.644625      2.298510
  C      -3.945715     -2.244624      1.191605
  C      -3.873426     -0.810558      0.776357
  S      -3.364658     -0.273574     -0.689469
  C      -4.240986      0.234560      1.780673
  O      -4.484733     -0.011738      2.931732
  C      -1.481290     -2.217691      1.982999
  C      -0.912775     -2.308223      0.702155
  C       0.412518     -1.905868      0.493423
  C       1.196768     -1.397631      1.552096
  C       0.612659     -1.301196      2.810072
  F       1.356648     -0.792240      3.854442
  C      -0.702378     -1.699957      3.045675
  C      -6.823031     -5.031523      4.127770
  C      -7.087322     -3.864506      3.135580
  C      -6.820497     -2.498596      3.721703
  S      -7.815342     -1.190711      3.409270
  C      -5.687891     -2.344630      4.549102
  O      -4.791271     -3.261924      4.676362
  C      -7.979969     -6.017312      4.217533
  C      -8.242590     -6.633926      5.455712
  C      -9.274702     -7.570244      5.588524
  C     -10.069214     -7.911567      4.487892
  C      -9.799002     -7.285221      3.267996
  F     -10.562267     -7.602170      2.181346
  C      -8.779227     -6.349348      3.108396
  C      -1.735473     -4.820027      6.164721
  C      -2.283325     -5.095713      7.635403
  C      -3.756866     -4.927477      7.654999
  S      -4.758493     -5.964621      6.807955
  C      -4.291410     -3.730908      8.341989
  O      -5.474590     -3.449144      8.492024
  C      -0.206516     -4.714079      6.140743
  C       0.388968     -4.328863      4.916473
  C       1.772586     -4.224758      4.801802
  C       2.598668     -4.512203      5.906560
  C       1.991652     -4.905434      7.105320
  F       2.774075     -5.188925      8.198240
  C       0.610732     -5.016804      7.248787
  H      -3.194358     -2.113401      3.209025
  H      -4.927924     -2.436754      1.638505
  H      -3.824164     -2.885222      0.312724
  H      -4.231327      1.277598      1.382568
  H      -1.512659     -2.653243     -0.150906
  H       0.837957     -1.971646     -0.509023
  H       2.230195     -1.065870      1.410207
  H      -1.114607     -1.629958      4.055040
  H      -6.737128     -4.608326      5.139805
  H      -6.446889     -4.006439      2.247356
  H      -8.123636     -3.873417      2.781879
  H      -5.547394     -1.422154      5.121506
  H      -7.629270     -6.367456      6.323152
  H      -9.470686     -8.035242      6.562535
  H     -10.885732     -8.634574      4.565363
  H      -8.622655     -5.894949      2.122669
  H      -2.825296     -3.020006      6.184281
  H      -1.977376     -6.109955      7.934471
  H      -1.805821     -4.367623      8.312117
  H      -3.492869     -3.046487      8.726305
  H      -0.257304     -4.077938      4.059783
  H       2.217468     -3.903984      3.847633
  H       3.684026     -4.429756      5.849423
  H       0.207675     -5.325368      8.223917
  N      -2.433664     -3.695691      5.528343
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.751123694499
  N      -2.997992     -4.083320      2.591977
  C      -2.565367     -4.995153      1.540242
  C      -2.124511     -6.297565      2.174322
  N      -3.163669     -6.743602      3.142112
  C      -4.367888     -7.278710      2.450698
  C      -5.561416     -7.069196      3.351237
  N      -5.515081     -5.688994      3.819082
  Mo     -3.717655     -4.843618      4.279590
  N      -2.223877     -5.785632      5.238540
  C      -1.747012     -7.131160      5.109786
  C      -2.643728     -7.785663      4.076144
  H      -1.826923     -7.669199      6.074433
  H      -0.682314     -7.150027      4.815651
  H      -3.516302     -8.235571      4.564937
  H      -2.125331     -8.569945      3.499572
  H      -6.478149     -7.272417      2.780070
  H      -5.566709     -7.784428      4.199372
  H      -4.513085     -6.713853      1.518851
  H      -4.208894     -8.341460      2.193457
  H      -1.717719     -4.584876      0.970441
  H      -3.377679     -5.172777      0.807330
  H      -1.202290     -6.128218      2.746529
  H      -1.942478     -7.083493      1.421631
  C      -2.887990     -2.652075      2.309799
  C      -3.937639     -2.225996      1.218945
  C      -3.844936     -0.790165      0.818708
  S      -3.322912     -0.242662     -0.659039
  C      -4.220218      0.251317      1.855927
  O      -4.527407      0.001831      3.031161
  C      -1.469352     -2.231485      1.974498
  C      -0.921369     -2.308602      0.685226
  C       0.401157     -1.918152      0.454551
  C       1.204151     -1.436361      1.499363
  C       0.640543     -1.349900      2.766188
  F       1.403897     -0.872655      3.798322
  C      -0.672326     -1.734670      3.023440
  C      -6.826155     -5.042010      4.122854
  C      -7.096786     -3.875292      3.131460
  C      -6.839821     -2.510108      3.722935
  S      -7.847094     -1.207086      3.432633
  C      -5.701831     -2.354288      4.543920
  O      -4.803476     -3.269945      4.663774
  C      -7.982188     -6.026089      4.207953
  C      -8.256768     -6.633679      5.442127
  C      -9.292343     -7.561446      5.567608
  C     -10.077480     -7.903520      4.463762
  C      -9.794900     -7.286611      3.248637
  F     -10.549757     -7.603036      2.159549
  C      -8.772471     -6.358795      3.096797
  C      -1.745486     -4.813322      6.173097
  C      -2.290580     -5.086607      7.644244
  C      -3.770693     -4.914351      7.675267
  S      -4.775776     -5.946851      6.817692
  C      -4.303121     -3.724537      8.378619
  O      -5.477622     -3.451293      8.550026
  C      -0.214780     -4.700545      6.141473
  C       0.380130     -4.321634      4.915344
  C       1.762488     -4.204389      4.794834
  C       2.592241     -4.468874      5.894381
  C       1.986197     -4.860520      7.094785
  F       2.771028     -5.122812      8.184000
  C       0.603277     -4.986818      7.244080
  H      -3.159347     -2.134802      3.232209
  H      -4.921514     -2.411083      1.679004
  H      -3.834870     -2.858330      0.326587
  H      -4.162175      1.296729      1.460667
  H      -1.536502     -2.636694     -0.156759
  H       0.810972     -1.976047     -0.553940
  H       2.236968     -1.118690      1.340729
  H      -1.066212     -1.670083      4.038369
  H      -6.743646     -4.618170      5.134961
  H      -6.452739     -4.014160      2.245331
  H      -8.132218     -3.889935      2.774187
  H      -5.554721     -1.427617      5.108300
  H      -7.652359     -6.365306      6.312356
  H      -9.498762     -8.018090      6.538289
  H     -10.896507     -8.619197      4.535581
  H      -8.608360     -5.909116      2.115395
  H      -2.841515     -3.020498      6.188680
  H      -1.986128     -6.104006      7.946960
  H      -1.808890     -4.359867      8.325084
  H      -3.507075     -3.048909      8.773907
  H      -0.264885     -4.092367      4.064305
  H       2.207232     -3.885435      3.839253
  H       3.679164     -4.373133      5.831431
  H       0.199883     -5.292906      8.220683
  N      -2.456336     -3.697808      5.534124
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.753083516717
  N      -2.999731     -4.070029      2.598438
  C      -2.564684     -4.982891      1.546622
  C      -2.120753     -6.285305      2.180317
  N      -3.161265     -6.734686      3.144256
  C      -4.362372     -7.267798      2.445917
  C      -5.559990     -7.059081      3.339255
  N      -5.511085     -5.683977      3.824279
  Mo     -3.713869     -4.838753      4.288956
  N      -2.223866     -5.782971      5.238089
  C      -1.749698     -7.129329      5.112008
  C      -2.643495     -7.779989      4.073412
  H      -1.837093     -7.666848      6.076325
  H      -0.682089     -7.148977      4.826619
  H      -3.514754     -8.234828      4.558516
  H      -2.122467     -8.558209      3.492738
  H      -6.473111     -7.250495      2.756449
  H      -5.578515     -7.783606      4.179569
  H      -4.500527     -6.703542      1.513569
  H      -4.203846     -8.330420      2.190058
  H      -1.716314     -4.569326      0.975187
  H      -3.376866     -5.162148      0.809380
  H      -1.200474     -6.113120      2.753064
  H      -1.935339     -7.070029      1.428488
  C      -2.903037     -2.636835      2.306567
  C      -3.950417     -2.229748      1.198274
  C      -3.870414     -0.801940      0.784405
  S      -3.353333     -0.273689     -0.683209
  C      -4.227764      0.251673      1.794943
  O      -4.467743      0.021602      2.979561
  C      -1.479038     -2.207298      1.986251
  C      -0.900107     -2.305701      0.710179
  C       0.424667     -1.920677      0.495021
  C       1.198180     -1.422406      1.541294
  C       0.602540     -1.313364      2.793207
  F       1.335312     -0.824806      3.823520
  C      -0.710808     -1.692823      3.036173
  C      -6.822593     -5.040020      4.132031
  C      -7.097953     -3.879267      3.134831
  C      -6.837471     -2.506462      3.713193
  S      -7.848282     -1.208353      3.408409
  C      -5.694854     -2.338689      4.528523
  O      -4.802929     -3.257424      4.661927
  C      -7.974119     -6.028391      4.219533
  C      -8.249942     -6.628851      5.452420
  C      -9.284022     -7.555263      5.578178
  C     -10.065303     -7.904406      4.476096
  C      -9.780456     -7.295797      3.262894
  F     -10.530850     -7.619322      2.175449
  C      -8.760798     -6.368204      3.111045
  C      -1.747063     -4.817208      6.175814
  C      -2.284996     -5.100799      7.644934
  C      -3.757676     -4.914848      7.675011
  S      -4.769898     -5.929513      6.814246
  C      -4.278907     -3.738214      8.399213
  O      -5.450323     -3.451205      8.561473
  C      -0.218532     -4.708214      6.139498
  C       0.366314     -4.340248      4.918300
  C       1.750274     -4.240733      4.792689
  C       2.585755     -4.513461      5.880365
  C       1.987193     -4.888821      7.076312
  F       2.777790     -5.156254      8.153534
  C       0.606352     -4.996703      7.230572
  H      -3.190528     -2.109079      3.223079
  H      -4.940966     -2.420396      1.643885
  H      -3.831833     -2.869109      0.312283
  H      -4.202286      1.287160      1.372797
  H      -1.492346     -2.649990     -0.136536
  H       0.859342     -1.998759     -0.503959
  H       2.231690     -1.110439      1.394517
  H      -1.129298     -1.611051      4.040014
  H      -6.739144     -4.613178      5.141548
  H      -6.459552     -4.022859      2.244421
  H      -8.136812     -3.897319      2.783573
  H      -5.544651     -1.403877      5.080199
  H      -7.649902     -6.353172      6.320685
  H      -9.492888     -8.004680      6.547649
  H     -10.882903     -8.619337      4.548275
  H      -8.595788     -5.924424      2.130931
  H      -2.855041     -3.025959      6.196606
  H      -1.988362     -6.121825      7.934956
  H      -1.793348     -4.384633      8.323527
  H      -3.472434     -3.073355      8.803527
  H      -0.283306     -4.116369      4.077610
  H       2.188136     -3.938238      3.839839
  H       3.672368     -4.436403      5.812076
  H       0.210495     -5.293845      8.202348
  N      -2.457967     -3.698254      5.542602
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.752297735690
  N      -3.014272     -4.062346      2.610753
  C      -2.580565     -4.977235      1.561200
  C      -2.132004     -6.281025      2.187559
  N      -3.167360     -6.730940      3.153780
  C      -4.367155     -7.262664      2.456286
  C      -5.561878     -7.055907      3.351589
  N      -5.510675     -5.681447      3.834192
  Mo     -3.714985     -4.835327      4.298834
  N      -2.219359     -5.784886      5.240276
  C      -1.750374     -7.131419      5.114104
  C      -2.649129     -7.778102      4.078915
  H      -1.837195     -7.669090      6.076957
  H      -0.684419     -7.155846      4.826465
  H      -3.519934     -8.230832      4.565151
  H      -2.132926     -8.556520      3.495727
  H      -6.477197     -7.248243      2.773498
  H      -5.576975     -7.778337      4.191204
  H      -4.507549     -6.695963      1.528085
  H      -4.206780     -8.321708      2.195814
  H      -1.740356     -4.561372      0.988030
  H      -3.393645     -5.159855      0.834245
  H      -1.208589     -6.115001      2.754654
  H      -1.954853     -7.063531      1.432214
  C      -2.907036     -2.631520      2.311826
  C      -3.950914     -2.221414      1.217250
  C      -3.867629     -0.797667      0.804719
  S      -3.349853     -0.272068     -0.662338
  C      -4.212049      0.248769      1.815748
  O      -4.454732      0.015455      2.988047
  C      -1.487648     -2.217546      1.979004
  C      -0.931850     -2.320253      0.696999
  C       0.389732     -1.944052      0.468409
  C       1.183470     -1.455061      1.508128
  C       0.612436     -1.347056      2.768044
  F       1.366960     -0.866240      3.793827
  C      -0.698342     -1.714581      3.023712
  C      -6.823206     -5.035834      4.133173
  C      -7.089028     -3.870414      3.138138
  C      -6.824618     -2.500024      3.719783
  S      -7.826826     -1.197777      3.409032
  C      -5.694297     -2.340375      4.550676
  O      -4.795680     -3.254055      4.684727
  C      -7.976440     -6.026257      4.204150
  C      -8.260020     -6.642902      5.431448
  C      -9.289650     -7.580728      5.541277
  C     -10.059713     -7.924246      4.428197
  C      -9.768892     -7.297838      3.220105
  F     -10.508339     -7.616197      2.121886
  C      -8.752414     -6.359678      3.083840
  C      -1.743603     -4.822050      6.175749
  C      -2.274751     -5.112428      7.643271
  C      -3.740751     -4.914876      7.682763
  S      -4.771514     -5.912809      6.833754
  C      -4.236804     -3.733282      8.416719
  O      -5.430245     -3.426281      8.609202
  C      -0.219616     -4.700974      6.140481
  C       0.367568     -4.349162      4.916876
  C       1.751004     -4.242945      4.796941
  C       2.579102     -4.491546      5.892828
  C       1.976616     -4.842424      7.089480
  F       2.758990     -5.077166      8.174994
  C       0.599539     -4.958180      7.238228
  H      -3.179592     -2.104070      3.224936
  H      -4.933580     -2.408297      1.665743
  H      -3.841882     -2.856459      0.337218
  H      -4.166583      1.277654      1.403725
  H      -1.538394     -2.660056     -0.142783
  H       0.805682     -2.021347     -0.535237
  H       2.214778     -1.149645      1.350513
  H      -1.098089     -1.631901      4.033804
  H      -6.749150     -4.613771      5.145577
  H      -6.453974     -4.014159      2.245905
  H      -8.127939     -3.881265      2.788363
  H      -5.556302     -1.413920      5.117396
  H      -7.667100     -6.373933      6.308204
  H      -9.502833     -8.045058      6.506920
  H     -10.873190     -8.649015      4.487543
  H      -8.580343     -5.903600      2.106366
  H      -2.858114     -3.026985      6.199773
  H      -1.982501     -6.132981      7.921806
  H      -1.778254     -4.404115      8.322626
  H      -3.398248     -3.065915      8.782182
  H      -0.281299     -4.135425      4.069407
  H       2.189974     -3.950177      3.842134
  H       3.661491     -4.405498      5.830401
  H       0.201499     -5.238338      8.210852
  N      -2.451618     -3.698881      5.546636
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.753005415115
  N      -2.996917     -4.063913      2.602549
  C      -2.551848     -4.974152      1.553120
  C      -2.113052     -6.281207      2.183878
  N      -3.160023     -6.726375      3.143412
  C      -4.360513     -7.247458      2.435166
  C      -5.558567     -7.043606      3.327250
  N      -5.507728     -5.671881      3.818465
  Mo     -3.707726     -4.835107      4.290723
  N      -2.220017     -5.786178      5.238596
  C      -1.753027     -7.132840      5.114020
  C      -2.654387     -7.777222      4.075489
  H      -1.840913     -7.672048      6.077231
  H      -0.685222     -7.155754      4.827086
  H      -3.533262     -8.220393      4.562861
  H      -2.143048     -8.563519      3.496944
  H      -6.472095     -7.231284      2.744386
  H      -5.578008     -7.771365      4.162266
  H      -4.493720     -6.671465      1.510536
  H      -4.205607     -8.306227      2.166282
  H      -1.698387     -4.556202      0.995370
  H      -3.354329     -5.149116      0.807399
  H      -1.190125     -6.118694      2.756955
  H      -1.933959     -7.064839      1.428059
  C      -2.903470     -2.629464      2.301663
  C      -3.954581     -2.236261      1.196174
  C      -3.894949     -0.806916      0.766336
  S      -3.402180     -0.292069     -0.714573
  C      -4.242692      0.258618      1.763477
  O      -4.440211      0.037839      2.937655
  C      -1.480502     -2.200926      1.974932
  C      -0.922691     -2.284926      0.693797
  C       0.399672     -1.892939      0.469372
  C       1.192794     -1.408497      1.513248
  C       0.621153     -1.323204      2.772733
  F       1.374977     -0.841550      3.800778
  C      -0.690689     -1.707624      3.024740
  C      -6.817418     -5.028469      4.126185
  C      -7.089741     -3.865545      3.131632
  C      -6.820781     -2.495786      3.711175
  S      -7.822727     -1.193656      3.403806
  C      -5.684553     -2.335011      4.536300
  O      -4.789420     -3.251373      4.671412
  C      -7.969345     -6.020023      4.221161
  C      -8.225663     -6.634348      5.459255
  C      -9.253039     -7.573966      5.595675
  C     -10.048791     -7.921213      4.499019
  C      -9.784991     -7.297134      3.279624
  F     -10.549928     -7.619242      2.197001
  C      -8.770382     -6.357893      3.116572
  C      -1.748219     -4.824781      6.179898
  C      -2.298063     -5.113732      7.641464
  C      -3.763748     -4.932097      7.659683
  S      -4.771787     -5.936526      6.794784
  C      -4.284891     -3.762302      8.378297
  O      -5.458628     -3.473698      8.529304
  C      -0.221609     -4.715380      6.155914
  C       0.370759     -4.363024      4.935643
  C       1.757755     -4.275383      4.824186
  C       2.581804     -4.541348      5.924796
  C       1.974304     -4.890864      7.118079
  F       2.754570     -5.147320      8.206876
  C       0.594811     -4.989569      7.258949
  H      -3.188433     -2.094195      3.214313
  H      -4.936832     -2.428482      1.645988
  H      -3.835631     -2.883317      0.319667
  H      -4.253162      1.290299      1.337905
  H      -1.529053     -2.619154     -0.147852
  H       0.816186     -1.952384     -0.533580
  H       2.224579     -1.088158      1.359300
  H      -1.093575     -1.641125      4.034178
  H      -6.730862     -4.601844      5.135579
  H      -6.456296     -4.009859      2.238795
  H      -8.129133     -3.876991      2.785461
  H      -5.545904     -1.407752      5.102912
  H      -7.612734     -6.362239      6.323694
  H      -9.444303     -8.036673      6.569660
  H     -10.861703     -8.646996      4.579370
  H      -8.620010     -5.904523      2.131138
  H      -2.857561     -3.035160      6.202976
  H      -2.003976     -6.130758      7.932891
  H      -1.818169     -4.399819      8.322514
  H      -3.485604     -3.099522      8.782120
  H      -0.274881     -4.134085      4.082079
  H       2.200141     -3.986539      3.870969
  H       3.666641     -4.472126      5.868988
  H       0.192591     -5.270062      8.229316
  N      -2.441532     -3.698524      5.547193
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.752298990054
  N      -3.001114     -4.084965      2.605265
  C      -2.569109     -4.998584      1.553155
  C      -2.128767     -6.302552      2.185236
  N      -3.168438     -6.747700      3.151039
  C      -4.370647     -7.280902      2.455018
  C      -5.568339     -7.069798      3.347420
  N      -5.518158     -5.694371      3.830355
  Mo     -3.717276     -4.852124      4.297950
  N      -2.224191     -5.792112      5.238371
  C      -1.753558     -7.140269      5.113907
  C      -2.652871     -7.791474      4.081526
  H      -1.837727     -7.674808      6.080008
  H      -0.686734     -7.162368      4.824416
  H      -3.524380     -8.239527      4.571684
  H      -2.138143     -8.575153      3.502423
  H      -6.480914     -7.261247      2.764410
  H      -5.587446     -7.792602      4.189384
  H      -4.506704     -6.718302      1.521799
  H      -4.212645     -8.344343      2.201896
  H      -1.718164     -4.586925      0.984105
  H      -3.379590     -5.174556      0.812978
  H      -1.205791     -6.134364      2.753835
  H      -1.949591     -7.087773      1.432478
  C      -2.908490     -2.652861      2.309757
  C      -3.949438     -2.254160      1.185811
  C      -3.882114     -0.819670      0.775970
  S      -3.368916     -0.272500     -0.678403
  C      -4.248281      0.226156      1.779550
  O      -4.440527     -0.010637      2.960062
  C      -1.481577     -2.211763      2.006144
  C      -0.877445     -2.309596      0.737013
  C       0.449120     -1.909655      0.543316
  C       1.197407     -1.390683      1.603134
  C       0.574440     -1.276244      2.846139
  F       1.281382     -0.766509      3.889179
  C      -0.740124     -1.674202      3.068156
  C      -6.828697     -5.044760      4.129272
  C      -7.094567     -3.890595      3.124023
  C      -6.830782     -2.516011      3.694034
  S      -7.825399     -1.210354      3.357933
  C      -5.692693     -2.346172      4.518339
  O      -4.803505     -3.263264      4.664626
  C      -7.982125     -6.025684      4.212470
  C      -8.269240     -6.618256      5.439668
  C      -9.308615     -7.532490      5.558218
  C     -10.082802     -7.878581      4.454664
  C      -9.784897     -7.279748      3.247680
  F     -10.527156     -7.600629      2.158791
  C      -8.760907     -6.363157      3.103337
  C      -1.737898     -4.825433      6.172643
  C      -2.264274     -5.106410      7.647716
  C      -3.739893     -4.889895      7.696488
  S      -4.781182     -5.876664      6.823521
  C      -4.231235     -3.699852      8.437703
  O      -5.394774     -3.380816      8.609233
  C      -0.207105     -4.717253      6.120525
  C       0.366784     -4.331854      4.894008
  C       1.747959     -4.213037      4.753550
  C       2.596395     -4.489268      5.832166
  C       2.011039     -4.893670      7.034686
  F       2.815758     -5.172240      8.103072
  C       0.630071     -5.016390      7.203823
  H      -3.210597     -2.121374      3.221031
  H      -4.944583     -2.462930      1.620040
  H      -3.809054     -2.887404      0.295621
  H      -4.273900      1.266705      1.353543
  H      -1.451465     -2.663891     -0.121612
  H       0.904873     -1.990634     -0.450009
  H       2.231310     -1.065198      1.473117
  H      -1.180257     -1.592392      4.065854
  H      -6.750498     -4.611978      5.136397
  H      -6.452846     -4.043309      2.236726
  H      -8.132954     -3.905294      2.768681
  H      -5.543462     -1.405821      5.060939
  H      -7.676646     -6.343151      6.309151
  H      -9.527654     -7.974101      6.522877
  H     -10.904172     -8.583614      4.521254
  H      -8.586176     -5.926850      2.127940
  H      -2.853563     -3.040489      6.202807
  H      -1.978199     -6.136060      7.932941
  H      -1.750555     -4.400645      8.328800
  H      -3.402267     -3.064362      8.853185
  H      -0.290303     -4.105817      4.061001
  H       2.174313     -3.893184      3.795939
  H       3.684051     -4.398493      5.752863
  H       0.244062     -5.329585      8.180717
  N      -2.459643     -3.706936      5.544165
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.753398526173
  N      -3.000939     -4.069377      2.602623
  C      -2.555035     -4.982904      1.554937
  C      -2.119356     -6.287808      2.190692
  N      -3.168157     -6.733793      3.147991
  C      -4.366198     -7.259908      2.439446
  C      -5.567119     -7.052321      3.327522
  N      -5.514710     -5.680828      3.821117
  Mo     -3.717168     -4.838998      4.292930
  N      -2.229291     -5.785333      5.238845
  C      -1.763476     -7.134506      5.118100
  C      -2.661089     -7.781754      4.080155
  H      -1.855770     -7.668987      6.084098
  H      -0.695217     -7.161531      4.834656
  H      -3.537545     -8.228205      4.565150
  H      -2.145742     -8.565734      3.502217
  H      -6.478617     -7.236584      2.739794
  H      -5.592597     -7.781506      4.162944
  H      -4.496611     -6.689313      1.510043
  H      -4.208790     -8.320867      2.177629
  H      -1.700190     -4.569530      0.992923
  H      -3.359648     -5.161100      0.808690
  H      -1.200587     -6.121663      2.769532
  H      -1.933823     -7.072243      1.438080
  C      -2.904910     -2.637471      2.309897
  C      -3.948626     -2.231831      1.204733
  C      -3.861223     -0.810381      0.789179
  S      -3.340498     -0.287577     -0.673553
  C      -4.203218      0.242876      1.798781
  O      -4.417767      0.018651      2.986582
  C      -1.481870     -2.205828      1.990144
  C      -0.898077     -2.316181      0.715511
  C       0.425760     -1.926788      0.502040
  C       1.192013     -1.412181      1.548549
  C       0.590884     -1.292139      2.798993
  F       1.316621     -0.788800      3.828998
  C      -0.720795     -1.676914      3.040347
  C      -6.826704     -5.034380      4.121118
  C      -7.096577     -3.877202      3.117302
  C      -6.829990     -2.501666      3.688795
  S      -7.833655     -1.202130      3.373438
  C      -5.693288     -2.333593      4.512720
  O      -4.802563     -3.251577      4.656587
  C      -7.978436     -6.027566      4.212089
  C      -8.242920     -6.638303      5.448873
  C      -9.269436     -7.578952      5.578923
  C     -10.055730     -7.931614      4.477148
  C      -9.784223     -7.310771      3.260108
  F     -10.539684     -7.637680      2.172670
  C      -8.771124     -6.369604      3.103757
  C      -1.751269     -4.821424      6.177914
  C      -2.284933     -5.106827      7.643839
  C      -3.752814     -4.891312      7.686292
  S      -4.795898     -5.868661      6.819408
  C      -4.238648     -3.722802      8.444607
  O      -5.406952     -3.410391      8.632252
  C      -0.224388     -4.710206      6.135864
  C       0.350326     -4.336046      4.912195
  C       1.733346     -4.234026      4.780434
  C       2.575236     -4.511234      5.863416
  C       1.985880     -4.893330      7.061028
  F       2.783410     -5.164832      8.133532
  C       0.607602     -5.003600      7.221751
  H      -3.192163     -2.109738      3.223959
  H      -4.938493     -2.415925      1.650007
  H      -3.834497     -2.872278      0.323682
  H      -4.186051      1.270502      1.370406
  H      -1.485247     -2.673873     -0.131619
  H       0.865207     -2.014727     -0.495875
  H       2.224297     -1.096391      1.403105
  H      -1.144117     -1.588421      4.043037
  H      -6.745341     -4.602720      5.129100
  H      -6.459794     -4.027248      2.227243
  H      -8.135292     -3.892134      2.766534
  H      -5.547944     -1.397325      5.062859
  H      -7.638273     -6.361049      6.317110
  H      -9.467771     -8.037965      6.551483
  H     -10.867183     -8.658673      4.552184
  H      -8.614793     -5.919161      2.119886
  H      -2.866258     -3.030529      6.202610
  H      -2.005996     -6.133829      7.925134
  H      -1.776906     -4.406553      8.326104
  H      -3.405815     -3.076825      8.836581
  H      -0.306310     -4.108285      4.074579
  H       2.160130     -3.928189      3.824420
  H       3.659860     -4.431533      5.791299
  H       0.218558     -5.306799      8.193952
  N      -2.461777     -3.699680      5.546478
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.752976282766
  N      -2.992842     -4.067614      2.618330
  C      -2.553076     -4.977400      1.568252
  C      -2.112861     -6.286204      2.191912
  N      -3.155775     -6.732982      3.152893
  C      -4.354958     -7.253852      2.444909
  C      -5.554038     -7.051452      3.334959
  N      -5.505545     -5.680003      3.826384
  Mo     -3.704667     -4.844840      4.304160
  N      -2.213108     -5.792203      5.244715
  C      -1.744952     -7.137966      5.116946
  C      -2.647222     -7.782758      4.081457
  H      -1.828717     -7.677495      6.078489
  H      -0.679491     -7.160638      4.826651
  H      -3.522394     -8.226175      4.570482
  H      -2.137279     -8.567951      3.500887
  H      -6.466240     -7.241064      2.750948
  H      -5.573699     -7.778336      4.170582
  H      -4.488028     -6.676453      1.522492
  H      -4.197762     -8.310888      2.173919
  H      -1.703653     -4.558408      1.010067
  H      -3.355811     -5.150626      0.827668
  H      -1.188338     -6.127510      2.759118
  H      -1.939773     -7.067656      1.433329
  C      -2.897721     -2.634284      2.312301
  C      -3.955806     -2.241121      1.214333
  C      -3.913078     -0.806356      0.787962
  S      -3.435933     -0.283199     -0.699480
  C      -4.269289      0.260109      1.790362
  O      -4.442042      0.040477      2.967841
  C      -1.480997     -2.210241      1.969415
  C      -0.948606     -2.285434      0.681630
  C       0.367692     -1.894643      0.439075
  C       1.181213     -1.423343      1.471933
  C       0.636396     -1.349930      2.739381
  F       1.411714     -0.879689      3.757823
  C      -0.670596     -1.730116      3.009026
  C      -6.816358     -5.035978      4.127286
  C      -7.084673     -3.872532      3.134148
  C      -6.815193     -2.505016      3.715252
  S      -7.809270     -1.198765      3.398645
  C      -5.684113     -2.346124      4.548761
  O      -4.784338     -3.256618      4.686931
  C      -7.969919     -6.021352      4.207178
  C      -8.248692     -6.631216      5.435617
  C      -9.284876     -7.556605      5.554217
  C     -10.065769     -7.894784      4.449326
  C      -9.777786     -7.277103      3.239790
  F     -10.527778     -7.589865      2.149495
  C      -8.755208     -6.351252      3.094777
  C      -1.743333     -4.831495      6.187642
  C      -2.290193     -5.123740      7.648475
  C      -3.755359     -4.927165      7.676567
  S      -4.778108     -5.908260      6.801154
  C      -4.258314     -3.752136      8.405267
  O      -5.437291     -3.448962      8.574245
  C      -0.217220     -4.712960      6.159128
  C       0.378337     -4.367675      4.937956
  C       1.766226     -4.265896      4.828736
  C       2.585888     -4.514155      5.931391
  C       1.974688     -4.856195      7.124397
  F       2.750810     -5.092431      8.214880
  C       0.595754     -4.966336      7.263672
  H      -3.170951     -2.097844      3.225561
  H      -4.932229     -2.444897      1.667046
  H      -3.835187     -2.882943      0.333812
  H      -4.305202      1.292735      1.362468
  H      -1.570131     -2.611945     -0.150357
  H       0.763582     -1.944757     -0.568626
  H       2.209070     -1.104094      1.303826
  H      -1.053113     -1.667131      4.023796
  H      -6.738636     -4.610985      5.137545
  H      -6.453379     -4.018174      2.239820
  H      -8.125191     -3.880229      2.789499
  H      -5.552004     -1.419399      5.117844
  H      -7.649365     -6.364349      6.306681
  H      -9.495305     -8.014340      6.520713
  H     -10.885299     -8.608569      4.516011
  H      -8.587548     -5.899986      2.116931
  H      -2.863624     -3.050640      6.214241
  H      -2.001732     -6.143478      7.936974
  H      -1.804711     -4.417369      8.333253
  H      -3.440536     -3.106367      8.810685
  H      -0.264776     -4.151842      4.083012
  H       2.210802     -3.979104      3.874788
  H       3.670129     -4.434694      5.877701
  H       0.190947     -5.239329      8.234406
  N      -2.441020     -3.705837      5.556922
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.753789853874
  N      -2.997571     -4.073017      2.610291
  C      -2.554351     -4.985170      1.562062
  C      -2.118885     -6.292457      2.192800
  N      -3.165552     -6.737030      3.151868
  C      -4.364315     -7.261127      2.444126
  C      -5.564670     -7.054582      3.332439
  N      -5.513444     -5.682862      3.823090
  Mo     -3.713463     -4.845015      4.299688
  N      -2.223770     -5.789994      5.240868
  C      -1.758682     -7.138472      5.120012
  C      -2.659513     -7.785168      4.083895
  H      -1.848229     -7.673352      6.085454
  H      -0.690842     -7.165162      4.834151
  H      -3.536762     -8.227854      4.571719
  H      -2.148230     -8.572001      3.506062
  H      -6.476405     -7.241662      2.746601
  H      -5.587582     -7.781479      4.168823
  H      -4.494811     -6.688517      1.517277
  H      -4.207323     -8.320712      2.179769
  H      -1.700249     -4.570279      1.003336
  H      -3.356835     -5.160047      0.816274
  H      -1.196904     -6.130957      2.765997
  H      -1.940356     -7.076098      1.437603
  C      -2.903167     -2.641110      2.310991
  C      -3.951191     -2.241641      1.204182
  C      -3.885965     -0.811841      0.786801
  S      -3.381198     -0.279735     -0.682267
  C      -4.233503      0.241916      1.793714
  O      -4.413148      0.014686      2.975938
  C      -1.480995     -2.208682      1.986146
  C      -0.910516     -2.300694      0.706884
  C       0.411278     -1.904835      0.487268
  C       1.189497     -1.404181      1.533000
  C       0.602989     -1.304793      2.789365
  F       1.341174     -0.810256      3.819106
  C      -0.707558     -1.694578      3.036641
  C      -6.824619     -5.035980      4.120832
  C      -7.091244     -3.878847      3.118211
  C      -6.822371     -2.505711      3.690542
  S      -7.816571     -1.200774      3.363436
  C      -5.689479     -2.340496      4.521581
  O      -4.796278     -3.255051      4.667787
  C      -7.977183     -6.024857      4.208093
  C      -8.248107     -6.633430      5.441099
  C      -9.278977     -7.566300      5.566611
  C     -10.062593     -7.913721      4.464043
  C      -9.783225     -7.296558      3.250482
  F     -10.535503     -7.618672      2.162218
  C      -8.766035     -6.362945      3.098733
  C      -1.746487     -4.826433      6.180350
  C      -2.283527     -5.112433      7.646152
  C      -3.750813     -4.893801      7.688262
  S      -4.795045     -5.860245      6.811233
  C      -4.234296     -3.721857      8.443409
  O      -5.401884     -3.404093      8.624933
  C      -0.219224     -4.714071      6.140334
  C       0.360253     -4.347057      4.916049
  C       1.744402     -4.242022      4.788953
  C       2.581236     -4.510696      5.876918
  C       1.987240     -4.884473      7.074724
  F       2.780601     -5.147958      8.151384
  C       0.608706     -4.996477      7.231287
  H      -3.189015     -2.109060      3.223715
  H      -4.937740     -2.439855      1.649663
  H      -3.827790     -2.879160      0.321088
  H      -4.254264      1.273768      1.366525
  H      -1.506767     -2.645704     -0.137990
  H       0.839246     -1.974963     -0.514189
  H       2.220346     -1.081772      1.382801
  H      -1.121213     -1.618962      4.043400
  H      -6.745802     -4.604288      5.128616
  H      -6.455451     -4.030395      2.227712
  H      -8.130359     -3.889974      2.768486
  H      -5.549838     -1.405898      5.075783
  H      -7.646395     -6.359683      6.310164
  H      -9.482928     -8.023075      6.536322
  H     -10.877565     -8.634182      4.535707
  H      -8.604088     -5.914468      2.117613
  H      -2.865708     -3.042033      6.208854
  H      -2.005539     -6.139380      7.929804
  H      -1.777612     -4.413658      8.330839
  H      -3.403453     -3.087286      8.847567
  H      -0.293307     -4.121733      4.073535
  H       2.174118     -3.938604      3.831843
  H       3.665911     -4.428954      5.808770
  H       0.216051     -5.292314      8.204182
  N      -2.453546     -3.703078      5.550199
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.753853880958
  N      -2.991156     -4.074205      2.616360
  C      -2.543801     -4.985984      1.569413
  C      -2.110658     -6.293384      2.201663
  N      -3.162119     -6.739172      3.155749
  C      -4.357946     -7.260826      2.440753
  C      -5.562642     -7.054359      3.323127
  N      -5.511826     -5.684354      3.819594
  Mo     -3.712488     -4.849409      4.304666
  N      -2.224345     -5.792058      5.245259
  C      -1.760946     -7.141727      5.126618
  C      -2.659543     -7.788039      4.088767
  H      -1.853889     -7.675234      6.092356
  H      -0.692790     -7.170684      4.843909
  H      -3.537328     -8.230296      4.574422
  H      -2.147054     -8.574492      3.511900
  H      -6.471302     -7.237773      2.731013
  H      -5.592189     -7.784232      4.157400
  H      -4.483218     -6.685941      1.514073
  H      -4.200553     -8.320347      2.174859
  H      -1.686848     -4.571007      1.013862
  H      -3.343418     -5.160635      0.819525
  H      -1.191418     -6.131767      2.779319
  H      -1.928358     -7.076348      1.446694
  C      -2.901906     -2.642404      2.316780
  C      -3.955455     -2.247387      1.213761
  C      -3.892951     -0.821165      0.790433
  S      -3.407422     -0.298618     -0.682678
  C      -4.233066      0.242027      1.794853
  O      -4.387317      0.028131      2.986910
  C      -1.483683     -2.205736      1.986426
  C      -0.918282     -2.303446      0.706553
  C       0.400049     -1.903044      0.481042
  C       1.180110     -1.392151      1.521705
  C       0.598862     -1.289247      2.778674
  F       1.338911     -0.785261      3.803066
  C      -0.708335     -1.683959      3.031489
  C      -6.823460     -5.037318      4.114760
  C      -7.089739     -3.881594      3.110618
  C      -6.819351     -2.507583      3.680271
  S      -7.813621     -1.204138      3.353474
  C      -5.686905     -2.339945      4.512183
  O      -4.795075     -3.254143      4.665146
  C      -7.976458     -6.025336      4.202088
  C      -8.249794     -6.630568      5.435572
  C      -9.282768     -7.560309      5.561735
  C     -10.066050     -7.907985      4.459439
  C      -9.784181     -7.294274      3.245492
  F     -10.536305     -7.616274      2.157592
  C      -8.765014     -6.363640      3.093106
  C      -1.748210     -4.829514      6.186727
  C      -2.285435     -5.115675      7.648981
  C      -3.750925     -4.883350      7.694863
  S      -4.807562     -5.831647      6.810894
  C      -4.220665     -3.717018      8.464207
  O      -5.384908     -3.390338      8.655007
  C      -0.220643     -4.717071      6.143137
  C       0.356341     -4.339065      4.920938
  C       1.741591     -4.234653      4.791708
  C       2.581392     -4.515191      5.874852
  C       1.989509     -4.900345      7.070417
  F       2.785993     -5.176212      8.142212
  C       0.610158     -5.011914      7.229214
  H      -3.185569     -2.109482      3.229861
  H      -4.939040     -2.443072      1.663368
  H      -3.837018     -2.890540      0.332908
  H      -4.273402      1.268187      1.355555
  H      -1.515915     -2.657738     -0.134693
  H       0.823912     -1.977511     -0.520813
  H       2.208417     -1.065692      1.367031
  H      -1.117667     -1.603532      4.038226
  H      -6.745812     -4.604329      5.121959
  H      -6.455302     -4.035216      2.219466
  H      -8.129358     -3.892125      2.762225
  H      -5.548282     -1.402610      5.062993
  H      -7.649012     -6.355771      6.304619
  H      -9.488940     -8.014060      6.531806
  H     -10.882814     -8.625773      4.531735
  H      -8.601885     -5.917052      2.111824
  H      -2.869683     -3.046297      6.212254
  H      -2.017356     -6.145578      7.930153
  H      -1.772761     -4.424018      8.334775
  H      -3.381000     -3.094988      8.872310
  H      -0.299029     -4.106983      4.082742
  H       2.169691     -3.925726      3.836443
  H       3.667299     -4.435392      5.804870
  H       0.219119     -5.316701      8.199940
  N      -2.454974     -3.706796      5.554129
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.754087095030
  N      -2.983962     -4.075473      2.622231
  C      -2.529516     -4.984791      1.576523
  C      -2.104379     -6.294667      2.208927
  N      -3.161690     -6.739560      3.157324
  C      -4.354652     -7.256975      2.434426
  C      -5.563296     -7.051934      3.311713
  N      -5.513902     -5.683618      3.813619
  Mo     -3.714263     -4.853684      4.308482
  N      -2.226933     -5.792242      5.244980
  C      -1.766346     -7.143284      5.129954
  C      -2.664094     -7.789235      4.091880
  H      -1.862025     -7.674076      6.096531
  H      -0.698277     -7.176424      4.849027
  H      -3.543450     -8.228708      4.575929
  H      -2.151826     -8.577357      3.517049
  H      -6.468831     -7.232869      2.713842
  H      -5.597812     -7.785035      4.143684
  H      -4.474712     -6.676742      1.509628
  H      -4.197052     -8.315940      2.164073
  H      -1.665908     -4.569941      1.029778
  H      -3.322870     -5.155792      0.817990
  H      -1.186938     -6.137889      2.790804
  H      -1.921771     -7.076878      1.453423
  C      -2.897523     -2.644443      2.323426
  C      -3.953390     -2.248903      1.222964
  C      -3.898904     -0.822710      0.803931
  S      -3.417861     -0.296724     -0.671766
  C      -4.235886      0.239344      1.815100
  O      -4.354879      0.028919      3.012590
  C      -1.481684     -2.205638      1.986505
  C      -0.924356     -2.298879      0.702061
  C       0.391983     -1.899087      0.468319
  C       1.178332     -1.394796      1.505423
  C       0.605325     -1.296991      2.767391
  F       1.352001     -0.801341      3.788188
  C      -0.699862     -1.689980      3.028488
  C      -6.826452     -5.037818      4.105198
  C      -7.095489     -3.885635      3.098581
  C      -6.820634     -2.510274      3.663082
  S      -7.808303     -1.204491      3.328984
  C      -5.690326     -2.340498      4.499857
  O      -4.797716     -3.251125      4.661194
  C      -7.977307     -6.028360      4.195190
  C      -8.247114     -6.632348      5.429744
  C      -9.278129     -7.563547      5.559160
  C     -10.063006     -7.914076      4.458973
  C      -9.784677     -7.301681      3.243824
  F     -10.538568     -7.626264      2.158036
  C      -8.767468     -6.369552      3.088305
  C      -1.751825     -4.830346      6.188314
  C      -2.289702     -5.115974      7.646873
  C      -3.752085     -4.858321      7.702717
  S      -4.829173     -5.768449      6.801995
  C      -4.196623     -3.703327      8.498414
  O      -5.354738     -3.359460      8.704926
  C      -0.224657     -4.716941      6.142573
  C       0.352130     -4.338068      4.920570
  C       1.737111     -4.231731      4.792754
  C       2.575788     -4.512632      5.875450
  C       1.983744     -4.900195      7.069891
  F       2.778828     -5.177133      8.140950
  C       0.605189     -5.013275      7.227857
  H      -3.178345     -2.111853      3.237988
  H      -4.936560     -2.449919      1.672155
  H      -3.833327     -2.888513      0.338771
  H      -4.307759      1.261039      1.374338
  H      -1.526945     -2.651951     -0.136151
  H       0.809568     -1.970591     -0.537124
  H       2.205388     -1.070132      1.344687
  H      -1.102676     -1.612542      4.038509
  H      -6.750782     -4.601143      5.111008
  H      -6.467260     -4.043393      2.203904
  H      -8.137242     -3.894784      2.756470
  H      -5.556119     -1.399855      5.046739
  H      -7.645860     -6.354665      6.297595
  H      -9.481559     -8.016085      6.530180
  H     -10.878396     -8.633033      4.533785
  H      -8.607394     -5.923766      2.106262
  H      -2.879934     -3.054237      6.215884
  H      -2.038190     -6.151305      7.923923
  H      -1.765568     -4.437866      8.337209
  H      -3.342939     -3.108389      8.918217
  H      -0.301263     -4.107843      4.082281
  H       2.164432     -3.921996      3.837600
  H       3.660719     -4.431192      5.806021
  H       0.213386     -5.320914      8.197669
  N      -2.457745     -3.707641      5.554866
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.754465749311
  N      -2.975195     -4.077946      2.632709
  C      -2.511211     -4.985213      1.590326
  C      -2.095855     -6.297803      2.223646
  N      -3.161474     -6.741830      3.163286
  C      -4.349163     -7.254605      2.428957
  C      -5.564240     -7.050000      3.297106
  N      -5.516121     -5.684227      3.805313
  Mo     -3.717604     -4.860786      4.316271
  N      -2.233142     -5.794110      5.248855
  C      -1.776665     -7.147038      5.140742
  C      -2.672321     -7.792392      4.100954
  H      -1.877997     -7.673583      6.108776
  H      -0.707810     -7.186219      4.864641
  H      -3.555335     -8.226985      4.581852
  H      -2.160654     -8.583637      3.529842
  H      -6.465020     -7.227249      2.690860
  H      -5.606974     -7.786163      4.126243
  H      -4.460518     -6.669460      1.505975
  H      -4.190634     -8.312679      2.155070
  H      -1.639849     -4.571239      1.055028
  H      -3.295574     -5.152750      0.821501
  H      -1.181799     -6.146324      2.811873
  H      -1.911364     -7.079151      1.467897
  C      -2.893628     -2.648397      2.333799
  C      -3.953950     -2.252696      1.237957
  C      -3.909041     -0.827439      0.819911
  S      -3.437356     -0.299108     -0.658944
  C      -4.234920      0.235171      1.835767
  O      -4.293419      0.034330      3.040181
  C      -1.481783     -2.204315      1.988749
  C      -0.932311     -2.294133      0.700658
  C       0.380642     -1.889225      0.458164
  C       1.171628     -1.384568      1.490360
  C       0.606746     -1.291253      2.756485
  F       1.358409     -0.796733      3.772595
  C      -0.695284     -1.688166      3.026123
  C      -6.830197     -5.039089      4.087794
  C      -7.099522     -3.894028      3.074437
  C      -6.819006     -2.516045      3.629786
  S      -7.795362     -1.206885      3.278886
  C      -5.694430     -2.341851      4.476938
  O      -4.801367     -3.246710      4.656423
  C      -7.978371     -6.032498      4.181796
  C      -8.243139     -6.634658      5.417878
  C      -9.270747     -7.568473      5.552026
  C     -10.057475     -7.923549      4.454965
  C      -9.784373     -7.312926      3.238154
  F     -10.540303     -7.641705      2.155440
  C      -8.770369     -6.378291      3.078036
  C      -1.757556     -4.831539      6.192225
  C      -2.294409     -5.113205      7.646858
  C      -3.750374     -4.811667      7.719707
  S      -4.861223     -5.658042      6.793332
  C      -4.153385     -3.676830      8.558962
  O      -5.299545     -3.304175      8.789704
  C      -0.230765     -4.719177      6.140030
  C       0.341422     -4.331709      4.919161
  C       1.726275     -4.227247      4.788541
  C       2.568218     -4.520898      5.865096
  C       1.980162     -4.918918      7.057268
  F       2.778370     -5.209680      8.121763
  C       0.602154     -5.029326      7.218643
  H      -3.170898     -2.116531      3.249443
  H      -4.934707     -2.458255      1.690345
  H      -3.835560     -2.889653      0.351769
  H      -4.356575      1.247899      1.390086
  H      -1.538489     -2.650318     -0.133461
  H       0.791994     -1.958052     -0.550123
  H       2.196287     -1.056697      1.323113
  H      -1.091833     -1.612188      4.038794
  H      -6.759016     -4.595040      5.090697
  H      -6.477370     -4.059963      2.177130
  H      -8.143119     -3.900862      2.737953
  H      -5.568184     -1.395141      5.015823
  H      -7.641563     -6.352633      6.283918
  H      -9.470048     -8.019443      6.524345
  H     -10.870416     -8.644653      4.533406
  H      -8.614538     -5.934103      2.094828
  H      -2.894094     -3.064019      6.220039
  H      -2.071998     -6.157155      7.917465
  H      -1.748439     -4.457748      8.342265
  H      -3.279000     -3.126506      8.995417
  H      -0.313524     -4.093773      4.085142
  H       2.149067     -3.910060      3.833975
  H       3.652549     -4.441025      5.792768
  H       0.212446     -5.346216      8.185907
  N      -2.461652     -3.709249      5.556218
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.754800553227
  N      -2.966786     -4.080092      2.643337
  C      -2.493131     -4.985407      1.604504
  C      -2.087525     -6.300680      2.238625
  N      -3.161223     -6.743883      3.169630
  C      -4.343582     -7.252267      2.424343
  C      -5.564748     -7.048064      3.283764
  N      -5.517947     -5.684759      3.797726
  Mo     -3.720617     -4.867580      4.324341
  N      -2.238682     -5.795569      5.252211
  C      -1.786670     -7.150407      5.151641
  C      -2.680442     -7.795177      4.110458
  H      -1.893791     -7.672272      6.121262
  H      -0.717074     -7.196001      4.880446
  H      -3.567070     -8.224477      4.588546
  H      -2.169748     -8.589833      3.543143
  H      -6.460955     -7.221986      2.669740
  H      -5.615155     -7.786987      4.110230
  H      -4.446564     -6.662377      1.503260
  H      -4.183977     -8.309402      2.146972
  H      -1.614238     -4.572318      1.080697
  H      -3.268326     -5.149622      0.825530
  H      -1.176867     -6.154485      2.833082
  H      -1.901201     -7.081145      1.482602
  C      -2.890222     -2.652185      2.343965
  C      -3.954681     -2.255998      1.252904
  C      -3.918670     -0.831780      0.836028
  S      -3.454543     -0.301021     -0.645665
  C      -4.233667      0.231124      1.856555
  O      -4.233367      0.041031      3.065090
  C      -1.482440     -2.203177      1.990750
  C      -0.940863     -2.289935      0.699150
  C       0.368610     -1.879931      0.447886
  C       1.164176     -1.374816      1.475042
  C       0.607526     -1.285856      2.745228
  F       1.364237     -0.792606      3.756515
  C      -0.691310     -1.686475      3.023423
  C      -6.833402     -5.040102      4.071052
  C      -7.102828     -3.902220      3.050916
  C      -6.816768     -2.521830      3.597475
  S      -7.781884     -1.209505      3.230312
  C      -5.697889     -2.343247      4.454843
  O      -4.804355     -3.242030      4.652045
  C      -7.978966     -6.036180      4.169094
  C      -8.239209     -6.635923      5.406716
  C      -9.263557     -7.572083      5.545554
  C     -10.051732     -7.932065      4.451564
  C      -9.783307     -7.323838      3.233076
  F     -10.540837     -7.657195      2.153365
  C      -8.772390     -6.386931      3.068412
  C      -1.762964     -4.832480      6.195780
  C      -2.299659     -5.111042      7.645911
  C      -3.748214     -4.766340      7.733779
  S      -4.888230     -5.548277      6.780773
  C      -4.112824     -3.654352      8.614041
  O      -5.246815     -3.255158      8.867442
  C      -0.236723     -4.720783      6.137460
  C       0.330880     -4.324884      4.917940
  C       1.715564     -4.222311      4.784763
  C       2.560599     -4.528917      5.855171
  C       1.976474     -4.937125      7.044798
  F       2.777676     -5.241700      8.102634
  C       0.599108     -5.044654      7.209365
  H      -3.163773     -2.121032      3.260498
  H      -4.932930     -2.465804      1.708514
  H      -3.838263     -2.890045      0.364884
  H      -4.403342      1.233594      1.408629
  H      -1.550551     -2.649421     -0.130796
  H       0.773710     -1.946245     -0.563147
  H       2.186378     -1.043811      1.301261
  H      -1.081634     -1.611822      4.038674
  H      -6.766695     -4.588557      5.070897
  H      -6.486453     -4.076313      2.151320
  H      -8.148098     -3.906638      2.719641
  H      -5.579498     -1.390604      4.985576
  H      -7.637628     -6.349248      6.270967
  H      -9.459164     -8.020999      6.519182
  H     -10.862317     -8.655131      4.533589
  H      -8.620376     -5.944821      2.084025
  H      -2.908101     -3.074178      6.224811
  H      -2.106737     -6.162725      7.910373
  H      -1.733298     -4.479138      8.347027
  H      -3.220481     -3.148865      9.066744
  H      -0.325575     -4.079356      4.088103
  H       2.133659     -3.897724      3.830874
  H       3.644210     -4.450762      5.780187
  H       0.211365     -5.370604      8.173805
  N      -2.465405     -3.710593      5.557757
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.755158533442
  N      -2.958228     -4.084631      2.646916
  C      -2.477058     -4.988309      1.611370
  C      -2.084568     -6.307720      2.245354
  N      -3.165422     -6.746324      3.170756
  C      -4.344606     -7.248889      2.417128
  C      -5.569714     -7.042898      3.269815
  N      -5.521446     -5.682045      3.788788
  Mo     -3.723101     -4.872524      4.327055
  N      -2.239121     -5.796904      5.244943
  C      -1.792703     -7.153975      5.151120
  C      -2.692652     -7.797910      4.115397
  H      -1.899717     -7.670111      6.123353
  H      -0.724144     -7.207287      4.877520
  H      -3.582737     -8.214696      4.597920
  H      -2.190108     -8.600761      3.552313
  H      -6.462965     -7.212462      2.650394
  H      -5.626888     -7.784651      4.093513
  H      -4.439658     -6.653870      1.498341
  H      -4.185710     -8.305235      2.136128
  H      -1.589757     -4.577771      1.099658
  H      -3.243376     -5.146628      0.822425
  H      -1.174620     -6.171282      2.842865
  H      -1.902179     -7.087624      1.488080
  C      -2.884343     -2.658224      2.347880
  C      -3.949226     -2.258472      1.259871
  C      -3.921242     -0.832930      0.850164
  S      -3.457396     -0.293262     -0.631061
  C      -4.227019      0.225172      1.877663
  O      -4.174018      0.041345      3.086169
  C      -1.478451     -2.206215      1.991614
  C      -0.940739     -2.286646      0.698239
  C       0.367007     -1.871930      0.443770
  C       1.164738     -1.370654      1.469989
  C       0.612406     -1.289655      2.742728
  F       1.372036     -0.801996      3.753387
  C      -0.685074     -1.693209      3.023901
  C      -6.836294     -5.035989      4.053847
  C      -7.106946     -3.908644      3.023663
  C      -6.815481     -2.525106      3.559803
  S      -7.770194     -1.209985      3.176736
  C      -5.700759     -2.341526      4.424771
  O      -4.803630     -3.231866      4.637000
  C      -7.979422     -6.033590      4.163279
  C      -8.230391     -6.627583      5.405205
  C      -9.251178     -7.565345      5.555384
  C     -10.045360     -7.932795      4.468627
  C      -9.786275     -7.330260      3.245725
  F     -10.549732     -7.670719      2.172876
  C      -8.778727     -6.391863      3.069891
  C      -1.768383     -4.836396      6.194325
  C      -2.305844     -5.121710      7.637438
  C      -3.748962     -4.750659      7.742389
  S      -4.904133     -5.467450      6.754886
  C      -4.090015     -3.676328      8.670089
  O      -5.216742     -3.270394      8.950966
  C      -0.243176     -4.716679      6.133183
  C       0.321380     -4.325475      4.911077
  C       1.705491     -4.214801      4.779191
  C       2.552082     -4.511430      5.851242
  C       1.970742     -4.916336      7.042424
  F       2.773505     -5.211318      8.101011
  C       0.594158     -5.030389      7.206474
  H      -3.155107     -2.128407      3.265103
  H      -4.926586     -2.475962      1.714528
  H      -3.831004     -2.884430      0.366930
  H      -4.442461      1.217853      1.434331
  H      -1.551899     -2.645761     -0.130317
  H       0.769175     -1.932543     -0.568688
  H       2.185754     -1.036850      1.294118
  H      -1.072624     -1.622095      4.040516
  H      -6.771119     -4.572508      5.048529
  H      -6.495770     -4.092800      2.122619
  H      -8.153685     -3.911585      2.697159
  H      -5.589631     -1.382606      4.945950
  H      -7.624436     -6.335225      6.264203
  H      -9.439109     -8.009822      6.532297
  H     -10.853450     -8.657368      4.559419
  H      -8.634500     -5.954417      2.082511
  H      -2.926924     -3.091221      6.233046
  H      -2.130677     -6.178400      7.893082
  H      -1.728588     -4.510834      8.348164
  H      -3.187961     -3.209235      9.141828
  H      -0.335207     -4.088749      4.078908
  H       2.118966     -3.893297      3.822220
  H       3.634622     -4.426719      5.776514
  H       0.207354     -5.354493      8.171271
  N      -2.473828     -3.715137      5.559426
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.755492085661
  N      -2.954092     -4.089566      2.638685
  C      -2.471657     -4.992904      1.604727
  C      -2.092562     -6.317270      2.237068
  N      -3.176990     -6.747181      3.162948
  C      -4.357847     -7.242362      2.407507
  C      -5.581938     -7.031141      3.259095
  N      -5.526832     -5.672509      3.781573
  Mo     -3.724214     -4.871672      4.321140
  N      -2.232346     -5.797967      5.223661
  C      -1.793142     -7.157625      5.133257
  C      -2.710097     -7.799401      4.110538
  H      -1.893022     -7.668372      6.109312
  H      -0.727339     -7.219339      4.848150
  H      -3.602870     -8.196446      4.606423
  H      -2.224647     -8.614967      3.550621
  H      -6.476003     -7.194636      2.639653
  H      -5.643083     -7.775483      4.079976
  H      -4.447521     -6.643292      1.490874
  H      -4.203452     -8.298440      2.123879
  H      -1.577936     -4.586927      1.101161
  H      -3.233217     -5.143790      0.810218
  H      -1.179436     -6.193482      2.832280
  H      -1.920742     -7.097330      1.477567
  C      -2.880405     -2.664032      2.338348
  C      -3.933305     -2.265659      1.239845
  C      -3.911447     -0.836523      0.837308
  S      -3.419026     -0.285484     -0.633844
  C      -4.239424      0.213481      1.861970
  O      -4.190765      0.028626      3.068769
  C      -1.471067     -2.210476      1.997115
  C      -0.918746     -2.287439      0.710116
  C       0.392503     -1.871602      0.472023
  C       1.179451     -1.374911      1.509110
  C       0.613259     -1.299269      2.776139
  F       1.363687     -0.819878      3.798506
  C      -0.688505     -1.701967      3.040589
  C      -6.838243     -5.021514      4.039863
  C      -7.108711     -3.907529      2.996488
  C      -6.814359     -2.521141      3.523100
  S      -7.761744     -1.204294      3.129260
  C      -5.702702     -2.333861      4.393707
  O      -4.798798     -3.214280      4.615272
  C      -7.980285     -6.017911      4.169411
  C      -8.217895     -6.600751      5.419296
  C      -9.234422     -7.539753      5.588539
  C     -10.038164     -7.919715      4.513442
  C      -9.792740     -7.327819      3.282605
  F     -10.565273     -7.680537      2.220642
  C      -8.789242     -6.388238      3.087903
  C      -1.769481     -4.845329      6.185102
  C      -2.303253     -5.153903      7.620105
  C      -3.746306     -4.786202      7.746714
  S      -4.903517     -5.448301      6.723967
  C      -4.084536     -3.764788      8.729215
  O      -5.211212     -3.385864      9.046210
  C      -0.246085     -4.707271      6.123037
  C       0.315843     -4.338585      4.892605
  C       1.698023     -4.206302      4.763362
  C       2.546025     -4.461176      5.845341
  C       1.968093     -4.844874      7.044804
  F       2.772339     -5.100543      8.112730
  C       0.593105     -4.978630      7.206680
  H      -3.159871     -2.134110      3.251685
  H      -4.914031     -2.496254      1.681076
  H      -3.798679     -2.881485      0.343057
  H      -4.476750      1.200422      1.422917
  H      -1.520281     -2.644404     -0.126010
  H       0.806414     -1.928381     -0.535695
  H       2.203096     -1.041293      1.346314
  H      -1.086941     -1.635264      4.053228
  H      -6.770624     -4.541797      5.026839
  H      -6.497414     -4.101856      2.097682
  H      -8.155212     -3.910851      2.669577
  H      -5.598745     -1.370380      4.908319
  H      -7.603581     -6.300017      6.269028
  H      -9.411044     -7.975861      6.571265
  H     -10.843056     -8.645944      4.618967
  H      -8.656107     -5.960037      2.095098
  H      -2.945542     -3.114933      6.248169
  H      -2.124645     -6.213849      7.860065
  H      -1.727124     -4.557071      8.344095
  H      -3.182875     -3.314663      9.216104
  H      -0.340751     -4.133325      4.051265
  H       2.107121     -3.902465      3.798789
  H       3.626627     -4.359069      5.772070
  H       0.208559     -5.285955      8.177298
  N      -2.485008     -3.723241      5.563725
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.755657412840
  N      -2.948245     -4.090602      2.635716
  C      -2.463051     -4.993192      1.603000
  C      -2.095588     -6.322326      2.232581
  N      -3.183221     -6.745539      3.157924
  C      -4.365024     -7.233553      2.400127
  C      -5.588812     -7.021138      3.251366
  N      -5.528800     -5.665802      3.780412
  Mo     -3.722737     -4.870663      4.318606
  N      -2.223750     -5.798349      5.208849
  C      -1.792242     -7.160182      5.120879
  C      -2.722771     -7.798925      4.107561
  H      -1.888691     -7.666403      6.099818
  H      -0.728866     -7.230387      4.828163
  H      -3.617343     -8.178900      4.613685
  H      -2.251348     -8.624189      3.550019
  H      -6.483131     -7.178197      2.630654
  H      -5.653538     -7.769643      4.067867
  H      -4.450926     -6.629609      1.487074
  H      -4.214014     -8.288331      2.112201
  H      -1.563505     -4.590702      1.108160
  H      -3.219320     -5.137678      0.803359
  H      -1.180461     -6.209368      2.825657
  H      -1.932254     -7.101979      1.470783
  C      -2.880483     -2.666270      2.330992
  C      -3.929104     -2.276710      1.224682
  C      -3.909320     -0.849701      0.810090
  S      -3.421550     -0.309084     -0.667628
  C      -4.233039      0.209255      1.824012
  O      -4.170411      0.039015      3.032003
  C      -1.469185     -2.210857      1.998120
  C      -0.909992     -2.280560      0.713858
  C       0.404293     -1.868033      0.485032
  C       1.188262     -1.383937      1.529502
  C       0.615925     -1.317166      2.794501
  F       1.364643     -0.853143      3.825037
  C      -0.689441     -1.715259      3.049354
  C      -6.838152     -5.010749      4.032780
  C      -7.106728     -3.904309      2.981441
  C      -6.811249     -2.517095      3.504264
  S      -7.758332     -1.200603      3.110274
  C      -5.701749     -2.328623      4.378469
  O      -4.793385     -3.202923      4.600979
  C      -7.981876     -6.004259      4.173782
  C      -8.215170     -6.578920      5.429155
  C      -9.231919     -7.515584      5.608853
  C     -10.040826     -7.901157      4.539157
  C      -9.800385     -7.316697      3.302862
  F     -10.578469     -7.673893      2.245945
  C      -8.796330     -6.379842      3.097789
  C      -1.768881     -4.854417      6.183317
  C      -2.299944     -5.192091      7.610458
  C      -3.743756     -4.831740      7.754499
  S      -4.904430     -5.440184      6.700221
  C      -4.080460     -3.863736      8.789065
  O      -5.207736     -3.512183      9.136883
  C      -0.246417     -4.698320      6.121950
  C       0.313365     -4.347071      4.885097
  C       1.693317     -4.191442      4.756404
  C       2.543393     -4.405407      5.845009
  C       1.968607     -4.771920      7.051208
  F       2.774000     -4.987602      8.126228
  C       0.595269     -4.928071      7.212528
  H      -3.167433     -2.134613      3.240758
  H      -4.911243     -2.509716      1.663356
  H      -3.789178     -2.895822      0.330386
  H      -4.487770      1.188510      1.377140
  H      -1.507867     -2.629947     -0.126819
  H       0.823406     -1.918394     -0.520687
  H       2.214485     -1.053914      1.374319
  H      -1.091652     -1.657941      4.061180
  H      -6.769827     -4.520691      5.014472
  H      -6.494490     -4.104468      2.084724
  H      -8.152971     -3.907227      2.653664
  H      -5.602824     -1.364557      4.893006
  H      -7.596863     -6.273695      6.274635
  H      -9.404573     -7.945423      6.595633
  H     -10.845894     -8.625729      4.652840
  H      -8.668120     -5.956954      2.101222
  H      -2.963149     -3.138363      6.268546
  H      -2.117828     -6.256820      7.829668
  H      -1.725950     -4.611188      8.349108
  H      -3.179891     -3.431099      9.291516
  H      -0.343691     -4.170378      4.037374
  H       2.100231     -3.899113      3.786190
  H       3.622274     -4.283052      5.771624
  H       0.214666     -5.220753      8.188663
  N      -2.493349     -3.730133      5.575487
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.755729873160
  N      -2.953876     -4.088232      2.625746
  C      -2.468091     -4.991916      1.593102
  C      -2.103405     -6.323253      2.221303
  N      -3.190807     -6.742039      3.149256
  C      -4.375697     -7.226884      2.394591
  C      -5.594329     -7.016520      3.253999
  N      -5.530058     -5.662429      3.785823
  Mo     -3.722545     -4.865434      4.311800
  N      -2.218300     -5.796129      5.193934
  C      -1.791853     -7.158994      5.105331
  C      -2.733020     -7.795799      4.099584
  H      -1.884784     -7.662729      6.086206
  H      -0.730311     -7.233723      4.806553
  H      -3.628082     -8.164786      4.614402
  H      -2.272592     -8.627832      3.541814
  H      -6.493005     -7.170987      2.639034
  H      -5.654328     -7.767531      4.068473
  H      -4.464892     -6.619646      1.483843
  H      -4.226915     -8.281138      2.102494
  H      -1.567391     -4.589914      1.099213
  H      -3.224133     -5.135261      0.792540
  H      -1.185829     -6.214096      2.811904
  H      -1.944590     -7.103523      1.458479
  C      -2.885954     -2.664182      2.314635
  C      -3.914155     -2.284218      1.189263
  C      -3.888082     -0.857788      0.772849
  S      -3.348382     -0.314716     -0.686459
  C      -4.258192      0.196255      1.772568
  O      -4.269446      0.015837      2.980861
  C      -1.469344     -2.210309      2.005151
  C      -0.885801     -2.287549      0.732562
  C       0.433562     -1.877813      0.528237
  C       1.198255     -1.388448      1.586236
  C       0.601805     -1.315209      2.839563
  F       1.332056     -0.847958      3.884330
  C      -0.709057     -1.710514      3.069668
  C      -6.838282     -5.005780      4.040232
  C      -7.105314     -3.902834      2.984971
  C      -6.812460     -2.514892      3.507296
  S      -7.759064     -1.198307      3.108674
  C      -5.703079     -2.324673      4.380572
  O      -4.791125     -3.196275      4.599322
  C      -7.983756     -5.996345      4.188101
  C      -8.219500     -6.563466      5.445852
  C      -9.238540     -7.496596      5.629267
  C     -10.046905     -7.886711      4.561167
  C      -9.803644     -7.310048      3.322927
  F     -10.580448     -7.671900      2.267284
  C      -8.797947     -6.376102      3.114287
  C      -1.763799     -4.856071      6.173402
  C      -2.288285     -5.207846      7.602360
  C      -3.734711     -4.869039      7.757225
  S      -4.893613     -5.460175      6.693280
  C      -4.079303     -3.928751      8.816611
  O      -5.209217     -3.610037      9.181969
  C      -0.241837     -4.690586      6.111814
  C       0.314256     -4.353272      4.870087
  C       1.692771     -4.186869      4.738039
  C       2.546396     -4.378785      5.829042
  C       1.976367     -4.731396      7.040775
  F       2.785546     -4.927127      8.118512
  C       0.604897     -4.895584      7.205247
  H      -3.190719     -2.128507      3.214839
  H      -4.902305     -2.519456      1.610464
  H      -3.755429     -2.903614      0.300952
  H      -4.478979      1.181550      1.319003
  H      -1.467542     -2.640250     -0.118440
  H       0.872003     -1.933608     -0.468845
  H       2.227941     -1.059951      1.449915
  H      -1.130084     -1.651744      4.074061
  H      -6.766780     -4.511753      5.019254
  H      -6.487768     -4.103846      2.092256
  H      -8.150090     -3.908286      2.652054
  H      -5.606086     -1.360902      4.895941
  H      -7.601781     -6.254270      6.289621
  H      -9.413479     -7.919953      6.617550
  H     -10.853223     -8.609163      4.677678
  H      -8.667689     -5.959811      2.116318
  H      -2.964626     -3.145797      6.274336
  H      -2.092564     -6.273073      7.812230
  H      -1.718479     -4.626429      8.344600
  H      -3.184189     -3.487162      9.320000
  H      -0.346627     -4.193428      4.018926
  H       2.096930     -3.905763      3.764899
  H       3.623672     -4.249964      5.753470
  H       0.230113     -5.177368      8.186411
  N      -2.494839     -3.731012      5.575940
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.755811799124
  N      -2.952813     -4.086331      2.627733
  C      -2.468840     -4.989937      1.594558
  C      -2.104523     -6.322596      2.219882
  N      -3.191292     -6.740969      3.148155
  C      -4.377113     -7.223382      2.393076
  C      -5.595594     -7.012618      3.252457
  N      -5.528542     -5.660412      3.788430
  Mo     -3.720034     -4.866516      4.313557
  N      -2.213127     -5.797995      5.191693
  C      -1.790853     -7.161723      5.102017
  C      -2.734703     -7.795977      4.097005
  H      -1.885489     -7.665584      6.082921
  H      -0.729717     -7.239738      4.803359
  H      -3.628722     -8.162958      4.613565
  H      -2.277358     -8.627959      3.537334
  H      -6.494218     -7.162807      2.635909
  H      -5.658360     -7.765817      4.064804
  H      -4.466339     -6.615563      1.483197
  H      -4.229765     -8.277338      2.100164
  H      -1.569209     -4.587795      1.100337
  H      -3.225642     -5.132740      0.796016
  H      -1.186060     -6.215616      2.808804
  H      -1.948198     -7.101954      1.455872
  C      -2.888239     -2.662802      2.311192
  C      -3.915383     -2.293324      1.178960
  C      -3.888116     -0.871199      0.748072
  S      -3.346859     -0.343667     -0.715199
  C      -4.263306      0.193365      1.735870
  O      -4.293509      0.021019      2.945068
  C      -1.471061     -2.207176      2.004862
  C      -0.885178     -2.284914      0.733211
  C       0.434022     -1.874567      0.530303
  C       1.196651     -1.384135      1.588827
  C       0.598220     -1.310847      2.841183
  F       1.326499     -0.842929      3.886026
  C      -0.712337     -1.707217      3.070211
  C      -6.835698     -5.002139      4.044935
  C      -7.100958     -3.895994      2.992218
  C      -6.807001     -2.509705      3.517627
  S      -7.756365     -1.193399      3.126741
  C      -5.696912     -2.322030      4.390068
  O      -4.786637     -3.196256      4.604882
  C      -7.984152     -5.989973      4.191473
  C      -8.224884     -6.555254      5.449875
  C      -9.246884     -7.486478      5.631767
  C     -10.053105     -7.876480      4.561369
  C      -9.804891     -7.301536      3.322399
  F     -10.579385     -7.663486      2.264363
  C      -8.796354     -6.369477      3.115252
  C      -1.760526     -4.863093      6.175827
  C      -2.283969     -5.226501      7.602574
  C      -3.731718     -4.894678      7.758363
  S      -4.891721     -5.475516      6.689696
  C      -4.078088     -3.963959      8.827790
  O      -5.209153     -3.650850      9.195648
  C      -0.238840     -4.692979      6.116339
  C       0.317661     -4.356439      4.873616
  C       1.694822     -4.180412      4.742085
  C       2.547926     -4.359756      5.834609
  C       1.977940     -4.711367      7.047697
  F       2.786160     -4.894685      8.127467
  C       0.607617     -4.885774      7.211615
  H      -3.199948     -2.123532      3.208350
  H      -4.905744     -2.523175      1.599932
  H      -3.754289     -2.923380      0.296704
  H      -4.468621      1.177751      1.271919
  H      -1.465157     -2.638587     -0.118392
  H       0.873722     -1.930644     -0.466194
  H       2.226176     -1.055222      1.453434
  H      -1.134103     -1.649685      4.074260
  H      -6.762279     -4.511053      5.025093
  H      -6.483063     -4.095180      2.099711
  H      -8.145503     -3.899700      2.659366
  H      -5.599012     -1.360555      4.909528
  H      -7.608309     -6.246206      6.295209
  H      -9.425536     -7.908772      6.620655
  H     -10.861330     -8.597881      4.676733
  H      -8.662191     -5.954501      2.116526
  H      -2.962898     -3.155003      6.284065
  H      -2.084902     -6.293944      7.801529
  H      -1.715301     -4.649363      8.349151
  H      -3.182571     -3.528999      9.339190
  H      -0.342061     -4.206284      4.021917
  H       2.100453     -3.899917      3.768873
  H       3.624726     -4.222882      5.759052
  H       0.234382     -5.165256      8.194723
  N      -2.491202     -3.735525      5.583576
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.755877148443
  N      -2.950527     -4.085227      2.632339
  C      -2.462792     -4.988997      1.600590
  C      -2.099897     -6.321878      2.225372
  N      -3.188777     -6.740874      3.150545
  C      -4.373588     -7.221544      2.393246
  C      -5.593112     -7.012843      3.251976
  N      -5.525682     -5.662536      3.791757
  Mo     -3.717919     -4.869174      4.317794
  N      -2.208447     -5.797787      5.191590
  C      -1.790009     -7.162437      5.103615
  C      -2.734387     -7.795817      4.099288
  H      -1.887138     -7.664643      6.084905
  H      -0.729038     -7.244863      4.806534
  H      -3.627972     -8.161227      4.616547
  H      -2.278717     -8.628142      3.539033
  H      -6.490921     -7.160699      2.633866
  H      -5.657799     -7.767528      4.062742
  H      -4.463408     -6.611285      1.485061
  H      -4.225411     -8.274604      2.097437
  H      -1.561665     -4.586341      1.109081
  H      -3.217201     -5.131713      0.799389
  H      -1.182965     -6.214791      2.816855
  H      -1.940912     -7.100580      1.461073
  C      -2.890638     -2.662868      2.309569
  C      -3.919526     -2.301686      1.175186
  C      -3.886919     -0.885639      0.727439
  S      -3.347161     -0.375070     -0.741015
  C      -4.263957      0.189092      1.704366
  O      -4.321856      0.021077      2.914462
  C      -1.474966     -2.205157      2.002303
  C      -0.889207     -2.286956      0.730477
  C       0.428779     -1.875553      0.524887
  C       1.190061     -1.379091      1.580704
  C       0.591421     -1.300678      2.833009
  F       1.317990     -0.825321      3.874542
  C      -0.717625     -1.698756      3.065084
  C      -6.832780     -5.004449      4.051991
  C      -7.098070     -3.892221      3.005112
  C      -6.805359     -2.508439      3.536950
  S      -7.760246     -1.193279      3.158943
  C      -5.692232     -2.322412      4.405108
  O      -4.783853     -3.199755      4.614658
  C      -7.984041     -5.989486      4.191845
  C      -8.234761     -6.554822      5.448149
  C      -9.263469     -7.479642      5.623040
  C     -10.066048     -7.863042      4.547568
  C      -9.807175     -7.288719      3.310397
  F     -10.578303     -7.643786      2.247369
  C      -8.792034     -6.363282      3.110138
  C      -1.756949     -4.865070      6.177549
  C      -2.279141     -5.234752      7.603794
  C      -3.728422     -4.907389      7.762974
  S      -4.890111     -5.473307      6.688554
  C      -4.075619     -3.988143      8.843480
  O      -5.207563     -3.680034      9.214710
  C      -0.235182     -4.692598      6.119043
  C       0.320120     -4.349182      4.877527
  C       1.696619     -4.169498      4.745399
  C       2.551132     -4.351374      5.836598
  C       1.982304     -4.707980      7.048458
  F       2.791331     -4.891475      8.126878
  C       0.612620     -4.886491      7.212825
  H      -3.206602     -2.121540      3.203948
  H      -4.909775     -2.520114      1.602695
  H      -3.764718     -2.944918      0.301446
  H      -4.443975      1.174275      1.231199
  H      -1.468721     -2.645209     -0.119388
  H       0.868339     -1.935619     -0.471863
  H       2.218510     -1.049060      1.442923
  H      -1.139317     -1.637252      4.069276
  H      -6.758300     -4.519750      5.035268
  H      -6.478704     -4.086573      2.112819
  H      -8.142284     -3.895215      2.671599
  H      -5.592061     -1.362760      4.926994
  H      -7.621102     -6.250279      6.297407
  H      -9.450548     -7.901740      6.610509
  H     -10.879467     -8.578801      4.657763
  H      -8.650408     -5.946951      2.112616
  H      -2.960746     -3.159770      6.290687
  H      -2.079207     -6.303621      7.794866
  H      -1.709724     -4.661853      8.352063
  H      -3.181013     -3.562747      9.361725
  H      -0.340562     -4.196211      4.027168
  H       2.102360     -3.882250      3.773709
  H       3.627662     -4.211588      5.760647
  H       0.241900     -5.169409      8.195754
  N      -2.487201     -3.736709      5.588103
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.755920373811
  N      -2.952464     -4.085025      2.630587
  C      -2.465262     -4.989531      1.599431
  C      -2.101843     -6.321885      2.224296
  N      -3.189983     -6.740887      3.149729
  C      -4.375069     -7.222114      2.393528
  C      -5.594315     -7.013026      3.252393
  N      -5.526207     -5.662858      3.791916
  Mo     -3.719274     -4.869361      4.317234
  N      -2.206679     -5.796851      5.189291
  C      -1.789428     -7.161945      5.101697
  C      -2.735044     -7.795260      4.098658
  H      -1.885880     -7.664238      6.083124
  H      -0.728609     -7.245675      4.803662
  H      -3.628210     -8.159997      4.617463
  H      -2.280624     -8.628057      3.538388
  H      -6.492011     -7.160615      2.634279
  H      -5.659455     -7.767207      4.063508
  H      -4.466194     -6.612713      1.484897
  H      -4.226682     -8.275304      2.098576
  H      -1.564395     -4.587438      1.107104
  H      -3.220112     -5.132308      0.798727
  H      -1.184881     -6.214069      2.815189
  H      -1.942625     -7.100546      1.460293
  C      -2.890957     -2.663240      2.305769
  C      -3.917466     -2.302266      1.166923
  C      -3.876840     -0.888779      0.713886
  S      -3.318870     -0.385005     -0.750368
  C      -4.262217      0.187158      1.684377
  O      -4.362334      0.012798      2.890765
  C      -1.474058     -2.205670      2.003496
  C      -0.881655     -2.294384      0.735358
  C       0.436268     -1.880115      0.533476
  C       1.191294     -1.373440      1.589109
  C       0.586525     -1.288324      2.837405
  F       1.306631     -0.802195      3.878481
  C      -0.722768     -1.689288      3.065936
  C      -6.832635     -5.004820      4.056584
  C      -7.099739     -3.889041      3.013330
  C      -6.809723     -2.506560      3.550051
  S      -7.770619     -1.192863      3.182506
  C      -5.692807     -2.321238      4.413238
  O      -4.785257     -3.200772      4.618659
  C      -7.984676     -5.988982      4.195488
  C      -8.239814     -6.550754      5.452219
  C      -9.270473     -7.474144      5.626352
  C     -10.070115     -7.859927      4.549538
  C      -9.806312     -7.289627      3.311643
  F     -10.574043     -7.647876      2.247115
  C      -8.789628     -6.365282      3.112156
  C      -1.755989     -4.864932      6.175375
  C      -2.275731     -5.236558      7.602475
  C      -3.726878     -4.919527      7.762684
  S      -4.885828     -5.488301      6.689217
  C      -4.079949     -4.001153      8.842214
  O      -5.214100     -3.702226      9.213242
  C      -0.234096     -4.690961      6.116619
  C       0.320400     -4.340914      4.876398
  C       1.696535     -4.160264      4.743450
  C       2.552387     -4.347412      5.833098
  C       1.984464     -4.711161      7.043981
  F       2.794802     -4.902218      8.121036
  C       0.614564     -4.891080      7.208953
  H      -3.211348     -2.120684      3.198696
  H      -4.909855     -2.513702      1.594434
  H      -3.762731     -2.951068      0.296576
  H      -4.410578      1.177098      1.211173
  H      -1.456652     -2.659000     -0.114933
  H       0.880463     -1.945304     -0.460500
  H       2.219615     -1.040837      1.453900
  H      -1.148889     -1.621445      4.067273
  H      -6.755388     -4.523661      5.041665
  H      -6.478005     -4.079380      2.121619
  H      -8.143488     -3.893182      2.678537
  H      -5.589438     -1.362197      4.935506
  H      -7.627836     -6.244967      6.302400
  H      -9.461341     -7.893340      6.614230
  H     -10.884909     -8.574676      4.659288
  H      -8.643918     -5.952154      2.114133
  H      -2.958318     -3.159068      6.291404
  H      -2.068910     -6.303981      7.791887
  H      -1.709766     -4.659517      8.349263
  H      -3.186536     -3.569827      9.360686
  H      -0.340775     -4.184694      4.027879
  H       2.103165     -3.868964      3.773680
  H       3.629358     -4.207986      5.756305
  H       0.245490     -5.180390      8.191516
  N      -2.487241     -3.737250      5.587815
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.755999276073
  N      -2.954974     -4.085171      2.627102
  C      -2.467100     -4.991199      1.598005
  C      -2.104192     -6.322131      2.224190
  N      -3.192617     -6.741050      3.148156
  C      -4.377098     -7.222423      2.391442
  C      -5.597333     -7.011908      3.248330
  N      -5.527820     -5.662090      3.788634
  Mo     -3.723029     -4.870083      4.315599
  N      -2.204783     -5.795273      5.185306
  C      -1.790032     -7.161583      5.098758
  C      -2.738182     -7.794577      4.098266
  H      -1.884705     -7.664015      6.080399
  H      -0.729904     -7.248369      4.798454
  H      -3.631504     -8.156673      4.618943
  H      -2.286509     -8.629512      3.539537
  H      -6.493628     -7.158041      2.627993
  H      -5.665690     -7.766131      4.059645
  H      -4.468274     -6.613339      1.482075
  H      -4.228326     -8.276027      2.097259
  H      -1.565732     -4.591304      1.105876
  H      -3.221161     -5.134024      0.796811
  H      -1.188476     -6.212942      2.815983
  H      -1.943062     -7.100885      1.461244
  C      -2.890396     -2.664373      2.300598
  C      -3.912154     -2.302351      1.154814
  C      -3.854626     -0.893884      0.689186
  S      -3.254473     -0.405852     -0.764646
  C      -4.265833      0.185600      1.642293
  O      -4.464554      0.001151      2.835153
  C      -1.472981     -2.204784      2.008357
  C      -0.863527     -2.314805      0.749455
  C       0.454071     -1.896633      0.556623
  C       1.192386     -1.363367      1.611405
  C       0.571024     -1.256360      2.849558
  F       1.274057     -0.744397      3.889921
  C      -0.738602     -1.660920      3.069019
  C      -6.832908     -5.004369      4.060918
  C      -7.105003     -3.883347      3.023831
  C      -6.820751     -2.503739      3.570257
  S      -7.792174     -1.192270      3.223833
  C      -5.696701     -2.319464      4.425311
  O      -4.790115     -3.200889      4.626626
  C      -7.984926     -5.988115      4.200454
  C      -8.243660     -6.544260      5.458462
  C      -9.275350     -7.467049      5.633925
  C     -10.071861     -7.857949      4.557006
  C      -9.803824     -7.293640      3.317224
  F     -10.567772     -7.658279      2.252299
  C      -8.786645     -6.369594      3.116448
  C      -1.754505     -4.863780      6.169696
  C      -2.267866     -5.236634      7.598356
  C      -3.721098     -4.929688      7.763843
  S      -4.879778     -5.493752      6.688048
  C      -4.079845     -4.018705      8.848870
  O      -5.215337     -3.728653      9.220511
  C      -0.233082     -4.687994      6.108588
  C       0.318482     -4.319670      4.872715
  C       1.693829     -4.142780      4.738581
  C       2.552578     -4.349490      5.823542
  C       1.987318     -4.731048      7.029907
  F       2.800085     -4.942905      8.102028
  C       0.617514     -4.909851      7.195804
  H      -3.219040     -2.121470      3.190508
  H      -4.906010     -2.499178      1.584971
  H      -3.760372     -2.962253      0.292604
  H      -4.351186      1.183834      1.171532
  H      -1.426039     -2.698053     -0.101712
  H       0.911098     -1.979016     -0.430369
  H       2.220247     -1.027640      1.482748
  H      -1.176514     -1.574274      4.063412
  H      -6.750351     -4.528554      5.048487
  H      -6.479008     -4.065573      2.133026
  H      -8.147960     -3.890407      2.686867
  H      -5.588918     -1.360433      4.946853
  H      -7.632882     -6.235958      6.308491
  H      -9.469400     -7.881986      6.622884
  H     -10.887469     -8.572135      4.668035
  H      -8.637174     -5.961116      2.117362
  H      -2.954510     -3.157434      6.290693
  H      -2.053492     -6.303057      7.784312
  H      -1.703180     -4.654809      8.342313
  H      -3.188353     -3.587993      9.372964
  H      -0.344574     -4.149015      4.028732
  H       2.100898     -3.838776      3.773709
  H       3.629421     -4.213226      5.745427
  H       0.251674     -5.214402      8.174887
  N      -2.488556     -3.737868      5.585075
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.756048029847
  N      -2.957118     -4.087740      2.622652
  C      -2.465300     -4.994663      1.595550
  C      -2.103787     -6.324450      2.224800
  N      -3.193202     -6.742458      3.148029
  C      -4.377177     -7.224063      2.391361
  C      -5.598351     -7.013621      3.247115
  N      -5.528896     -5.663785      3.787643
  Mo     -3.724916     -4.870603      4.312772
  N      -2.204390     -5.794384      5.182895
  C      -1.789977     -7.160742      5.098369
  C      -2.739061     -7.794868      4.099625
  H      -1.882952     -7.662097      6.080571
  H      -0.730343     -7.248598      4.796365
  H      -3.632879     -8.155525      4.620921
  H      -2.287736     -8.631601      3.542823
  H      -6.493974     -7.159877      2.625851
  H      -5.667786     -7.767615      4.058365
  H      -4.467738     -6.614734      1.482427
  H      -4.228048     -8.277243      2.096934
  H      -1.561069     -4.595909      1.106753
  H      -3.216194     -5.137138      0.790512
  H      -1.189015     -6.214052      2.818126
  H      -1.940748     -7.104310      1.463076
  C      -2.890906     -2.666901      2.297266
  C      -3.910456     -2.302061      1.149128
  C      -3.840319     -0.895805      0.681234
  S      -3.225139     -0.415167     -0.770621
  C      -4.255336      0.183715      1.630345
  O      -4.504128     -0.007155      2.812972
  C      -1.472286     -2.205955      2.010660
  C      -0.854141     -2.322784      0.756594
  C       0.463500     -1.901013      0.568834
  C       1.193335     -1.356718      1.623627
  C       0.563395     -1.242371      2.856621
  F       1.257470     -0.718624      3.897009
  C      -0.746618     -1.650421      3.070830
  C      -6.833674     -5.006808      4.063882
  C      -7.108783     -3.883718      3.029015
  C      -6.829082     -2.504915      3.580369
  S      -7.808548     -1.196232      3.247157
  C      -5.699094     -2.319909      4.427699
  O      -4.792908     -3.202245      4.624882
  C      -7.985499     -5.990607      4.203864
  C      -8.245790     -6.544564      5.462576
  C      -9.279116     -7.465070      5.638649
  C     -10.075612     -7.855707      4.561748
  C      -9.805794     -7.293724      3.321069
  F     -10.570131     -7.657731      2.256257
  C      -8.787112     -6.372054      3.119715
  C      -1.755227     -4.860320      6.165708
  C      -2.265823     -5.231427      7.596000
  C      -3.719355     -4.931545      7.763579
  S      -4.876401     -5.496742      6.688002
  C      -4.082008     -4.025841      8.850294
  O      -5.219202     -3.741559      9.222518
  C      -0.233406     -4.683864      6.103450
  C       0.315997     -4.304381      4.870461
  C       1.691382     -4.130442      4.734264
  C       2.552568     -4.350004      5.815131
  C       1.989300     -4.743305      7.018496
  F       2.804254     -4.968664      8.086315
  C       0.618881     -4.920018      7.185892
  H      -3.222553     -2.124732      3.187166
  H      -4.905103     -2.491789      1.580714
  H      -3.761111     -2.964886      0.288793
  H      -4.302082      1.187437      1.167141
  H      -1.410443     -2.712479     -0.095066
  H       0.926940     -1.988452     -0.414439
  H       2.221097     -1.017792      1.498890
  H      -1.190813     -1.557160      4.061765
  H      -6.749261     -4.532364      5.051875
  H      -6.480064     -4.061307      2.138913
  H      -8.151316     -3.893662      2.690289
  H      -5.587444     -1.360276      4.947709
  H      -7.635294     -6.236280      6.312670
  H      -9.474853     -7.877992      6.628132
  H     -10.892853     -8.567421      4.673342
  H      -8.636835     -5.963989      2.120368
  H      -2.958165     -3.154667      6.282850
  H      -2.045713     -6.295331      7.785462
  H      -1.704126     -4.643683      8.337520
  H      -3.192703     -3.590719      9.373506
  H      -0.349288     -4.123290      4.030037
  H       2.097279     -3.817821      3.771187
  H       3.629756     -4.215484      5.735589
  H       0.254528     -5.234653      8.162037
  N      -2.491893     -3.736911      5.579160
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.756105163170
  N      -2.958197     -4.089588      2.619885
  C      -2.461731     -4.996262      1.594899
  C      -2.102035     -6.325592      2.226512
  N      -3.193255     -6.742649      3.148460
  C      -4.376112     -7.223023      2.388999
  C      -5.599361     -7.012752      3.242129
  N      -5.530068     -5.663221      3.784306
  Mo     -3.726165     -4.870924      4.310799
  N      -2.204383     -5.794055      5.182081
  C      -1.791378     -7.160710      5.099605
  C      -2.741452     -7.794968      4.101662
  H      -1.884299     -7.660967      6.082421
  H      -0.732057     -7.250271      4.796969
  H      -3.636769     -8.153294      4.622221
  H      -2.290570     -8.633874      3.547162
  H      -6.493348     -7.157733      2.617900
  H      -5.671718     -7.767844      4.052201
  H      -4.463470     -6.611867      1.480955
  H      -4.227242     -8.275856      2.092991
  H      -1.554547     -4.597884      1.111545
  H      -3.207938     -5.138313      0.785797
  H      -1.187930     -6.215304      2.821011
  H      -1.938554     -7.106363      1.465547
  C      -2.891104     -2.668568      2.296811
  C      -3.910271     -2.301155      1.149411
  C      -3.831384     -0.895467      0.681626
  S      -3.215586     -0.420652     -0.773735
  C      -4.241360      0.184585      1.631932
  O      -4.520152     -0.010640      2.807309
  C      -1.473247     -2.205871      2.010801
  C      -0.852295     -2.326994      0.758449
  C       0.464250     -1.902479      0.571311
  C       1.190060     -1.351171      1.624961
  C       0.557179     -1.232472      2.856209
  F       1.246896     -0.702195      3.895864
  C      -0.751983     -1.642803      3.069407
  C      -6.834749     -5.006970      4.061907
  C      -7.111931     -3.884499      3.026640
  C      -6.835375     -2.506021      3.580700
  S      -7.820538     -1.199149      3.256395
  C      -5.701695     -2.320254      4.424472
  O      -4.794590     -3.200981      4.620573
  C      -7.985201     -5.992167      4.204580
  C      -8.244206     -6.542642      5.464961
  C      -9.275790     -7.464464      5.644225
  C     -10.071767     -7.859919      4.568858
  C      -9.803356     -7.301241      3.326456
  F     -10.567488     -7.669933      2.263394
  C      -8.786646     -6.378065      3.122086
  C      -1.756567     -4.857960      6.164094
  C      -2.266653     -5.227942      7.594499
  C      -3.718842     -4.924410      7.762218
  S      -4.877245     -5.483493      6.682801
  C      -4.079789     -4.023920      8.852480
  O      -5.216339     -3.731355      9.220688
  C      -0.235023     -4.680904      6.101545
  C       0.313612     -4.292511      4.871749
  C       1.689584     -4.123293      4.735977
  C       2.550685     -4.355805      5.814110
  C       1.987798     -4.758568      7.013499
  F       2.802892     -4.998385      8.078121
  C       0.617238     -4.931394      7.180231
  H      -3.221995     -2.127520      3.187331
  H      -4.904216     -2.486865      1.582891
  H      -3.764048     -2.964390      0.289463
  H      -4.260422      1.193524      1.176725
  H      -1.405807     -2.721774     -0.092463
  H       0.929990     -1.993303     -0.410653
  H       2.216867     -1.010120      1.500984
  H      -1.198362     -1.545764      4.059407
  H      -6.750072     -4.530462      5.048738
  H      -6.482151     -4.059585      2.136701
  H      -8.154432     -3.896648      2.687353
  H      -5.589432     -1.359904      4.943484
  H      -7.634342     -6.230518      6.313984
  H      -9.470581     -7.874550      6.634938
  H     -10.887743     -8.572808      4.682745
  H      -8.637407     -5.972177      2.121957
  H      -2.962990     -3.153543      6.277243
  H      -2.046627     -6.291672      7.786261
  H      -1.704422     -4.639526      8.336449
  H      -3.189431     -3.597878      9.382196
  H      -0.352288     -4.103443      4.033317
  H       2.094265     -3.806090      3.774534
  H       3.627720     -4.225324      5.735216
  H       0.252259     -5.255977      8.152605
  N      -2.495556     -3.736674      5.575555
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.756143244096
  N      -2.958374     -4.091007      2.617576
  C      -2.460628     -4.997290      1.593001
  C      -2.101246     -6.326754      2.225695
  N      -3.192416     -6.742665      3.148599
  C      -4.376001     -7.222076      2.389113
  C      -5.599090     -7.011707      3.242585
  N      -5.529637     -5.662226      3.784560
  Mo     -3.723979     -4.869869      4.309289
  N      -2.201489     -5.793974      5.180656
  C      -1.789352     -7.160778      5.098441
  C      -2.741034     -7.795121      4.101858
  H      -1.881771     -7.660400      6.081731
  H      -0.730368     -7.251015      4.794675
  H      -3.636218     -8.152140      4.623179
  H      -2.290896     -8.634931      3.547736
  H      -6.493141     -7.156174      2.618290
  H      -5.671572     -7.767070      4.052158
  H      -4.462488     -6.610135      1.481580
  H      -4.228298     -8.274911      2.092332
  H      -1.552148     -4.598675      1.111824
  H      -3.205320     -5.138973      0.782524
  H      -1.186430     -6.216420      2.819448
  H      -1.939078     -7.108347      1.465129
  C      -2.893268     -2.669572      2.294571
  C      -3.913274     -2.305203      1.146995
  C      -3.834522     -0.898522      0.679668
  S      -3.237556     -0.427349     -0.783751
  C      -4.230826      0.183670      1.634137
  O      -4.514118     -0.012243      2.807506
  C      -1.475721     -2.205914      2.007493
  C      -0.856350     -2.324017      0.753772
  C       0.459891     -1.898780      0.566030
  C       1.186799     -1.349818      1.620639
  C       0.555269     -1.234347      2.853348
  F       1.245986     -0.706741      3.894043
  C      -0.753465     -1.645862      3.067038
  C      -6.834021     -5.006174      4.062229
  C      -7.110071     -3.883439      3.027000
  C      -6.835898     -2.505700      3.583544
  S      -7.826464     -1.201209      3.267619
  C      -5.700075     -2.320053      4.424530
  O      -4.791889     -3.200039      4.616460
  C      -7.984686     -5.990749      4.204876
  C      -8.242496     -6.542315      5.465452
  C      -9.273998     -7.463559      5.645174
  C     -10.071469     -7.856870      4.570181
  C      -9.804794     -7.296517      3.327764
  F     -10.571179     -7.662297      2.265423
  C      -8.787786     -6.374331      3.122928
  C      -1.755405     -4.858597      6.164751
  C      -2.267109     -5.230534      7.594501
  C      -3.719577     -4.929568      7.759739
  S      -4.875084     -5.494040      6.679969
  C      -4.083572     -4.028264      8.847805
  O      -5.221659     -3.732529      9.210280
  C      -0.233799     -4.681216      6.104904
  C       0.316876     -4.291150      4.876172
  C       1.692881     -4.120199      4.742527
  C       2.552107     -4.353215      5.822072
  C       1.987447     -4.757357      7.020347
  F       2.800504     -4.994683      8.086202
  C       0.616794     -4.931401      7.184758
  H      -3.223670     -2.127943      3.184898
  H      -4.906880     -2.492770      1.579710
  H      -3.766192     -2.968121      0.286802
  H      -4.237310      1.195584      1.183908
  H      -1.410713     -2.717378     -0.097436
  H       0.924804     -1.987453     -0.416950
  H       2.213396     -1.008138      1.496481
  H      -1.198976     -1.552876      4.058257
  H      -6.749965     -4.529144      5.048472
  H      -6.478225     -4.056758      2.138497
  H      -8.151755     -3.896575      2.685495
  H      -5.588052     -1.361019      4.945937
  H      -7.631823     -6.231410      6.314268
  H      -9.467512     -7.874717      6.635990
  H     -10.887492     -8.569220      4.684246
  H      -8.640270     -5.966345      2.122939
  H      -2.963974     -3.155182      6.276747
  H      -2.043873     -6.293761      7.787312
  H      -1.707056     -4.640771      8.337989
  H      -3.196321     -3.604714      9.382329
  H      -0.347893     -4.101650      4.036244
  H       2.097872     -3.800908      3.780828
  H       3.629236     -4.220670      5.745306
  H       0.249609     -5.255275      8.155838
  N      -2.495195     -3.737853      5.575863
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.756201126318
  N      -2.957857     -4.092117      2.619130
  C      -2.456514     -4.998175      1.596589
  C      -2.097298     -6.327827      2.230971
  N      -3.189567     -6.742935      3.153331
  C      -4.372567     -7.220769      2.391739
  C      -5.596448     -7.010170      3.243655
  N      -5.527364     -5.661452      3.786050
  Mo     -3.719810     -4.869176      4.311731
  N      -2.198791     -5.794769      5.183653
  C      -1.789016     -7.161801      5.103922
  C      -2.740895     -7.795724      4.106712
  H      -1.884381     -7.659387      6.088222
  H      -0.729568     -7.254264      4.802247
  H      -3.636745     -8.150867      4.627538
  H      -2.291354     -8.636234      3.552935
  H      -6.489711     -7.153442      2.617967
  H      -5.670474     -7.766067      4.052049
  H      -4.456274     -6.608312      1.484859
  H      -4.225997     -8.273275      2.094524
  H      -1.546597     -4.598639      1.119079
  H      -3.197971     -5.140825      0.783978
  H      -1.182739     -6.216089      2.825135
  H      -1.935112     -7.110507      1.471292
  C      -2.897767     -2.670615      2.292969
  C      -3.919879     -2.313513      1.144860
  C      -3.843942     -0.905705      0.678280
  S      -3.281720     -0.439494     -0.799496
  C      -4.215880      0.179399      1.640879
  O      -4.503647     -0.017239      2.812991
  C      -1.481661     -2.203605      2.000874
  C      -0.868362     -2.315608      0.743987
  C       0.445923     -1.886238      0.551441
  C       1.177113     -1.339926      1.604711
  C       0.551918     -1.231509      2.841012
  F       1.246831     -0.706822      3.880421
  C      -0.755002     -1.647361      3.059439
  C      -6.832188     -5.005523      4.059593
  C      -7.103125     -3.883133      3.022506
  C      -6.833325     -2.506365      3.582605
  S      -7.829219     -1.204488      3.273899
  C      -5.697458     -2.320455      4.424498
  O      -4.787326     -3.198205      4.613628
  C      -7.983878     -5.988869      4.200619
  C      -8.242191     -6.541208      5.461068
  C      -9.273779     -7.461912      5.640130
  C     -10.071301     -7.853483      4.564527
  C      -9.804939     -7.291768      3.322593
  F     -10.572278     -7.655085      2.260209
  C      -8.787291     -6.370483      3.118403
  C      -1.754566     -4.860211      6.170145
  C      -2.268831     -5.233639      7.598586
  C      -3.720447     -4.924722      7.761865
  S      -4.876096     -5.485792      6.678263
  C      -4.081589     -4.024789      8.851542
  O      -5.219255     -3.719056      9.208368
  C      -0.232886     -4.684101      6.111697
  C       0.318085     -4.285354      4.885752
  C       1.694368     -4.113011      4.752572
  C       2.553386     -4.355763      5.829326
  C       1.988934     -4.770456      7.024657
  F       2.802466     -5.018605      8.087510
  C       0.618183     -4.944403      7.188700
  H      -3.227442     -2.126857      3.182368
  H      -4.913386     -2.505635      1.575938
  H      -3.769925     -2.975652      0.284513
  H      -4.201764      1.194538      1.197944
  H      -1.425586     -2.708342     -0.105584
  H       0.906356     -1.970036     -0.433869
  H       2.202367     -0.994964      1.476935
  H      -1.195960     -1.561596      4.053207
  H      -6.751585     -4.526686      5.044936
  H      -6.465361     -4.055132      2.138494
  H      -8.142447     -3.897068      2.674288
  H      -5.589236     -1.363020      4.949607
  H      -7.632175     -6.230850      6.310550
  H      -9.467102     -7.873766      6.630805
  H     -10.887231     -8.565778      4.677710
  H      -8.640246     -5.961065      2.118732
  H      -2.967218     -3.159497      6.280886
  H      -2.049732     -6.298462      7.791537
  H      -1.705975     -4.648457      8.344159
  H      -3.193965     -3.612042      9.393910
  H      -0.346536     -4.091433      4.047331
  H       2.097738     -3.786665      3.792103
  H       3.630998     -4.223124      5.753276
  H       0.249592     -5.275641      8.156952
  N      -2.493294     -3.739261      5.580974
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.756235594602
  N      -2.958477     -4.091657      2.618580
  C      -2.455678     -4.997427      1.596674
  C      -2.095115     -6.326592      2.231315
  N      -3.187283     -6.742108      3.153705
  C      -4.370219     -7.220269      2.391583
  C      -5.593962     -7.010539      3.244027
  N      -5.525741     -5.661817      3.786651
  Mo     -3.717605     -4.867806      4.311411
  N      -2.196911     -5.794240      5.185248
  C      -1.786564     -7.161172      5.104069
  C      -2.738543     -7.795012      4.106601
  H      -1.881376     -7.659592      6.087926
  H      -0.727319     -7.252770      4.802087
  H      -3.633863     -8.150235      4.627999
  H      -2.289553     -8.634920      3.552020
  H      -6.487414     -7.153806      2.618489
  H      -5.667344     -7.767255      4.052130
  H      -4.454558     -6.607616      1.484609
  H      -4.223123     -8.272895      2.094101
  H      -1.546510     -4.596781      1.119318
  H      -3.196858     -5.141600      0.784419
  H      -1.180855     -6.212973      2.825470
  H      -1.932316     -7.109404      1.472091
  C      -2.900132     -2.669808      2.291286
  C      -3.924556     -2.313185      1.146298
  C      -3.846165     -0.905190      0.677194
  S      -3.313619     -0.445025     -0.811900
  C      -4.196599      0.184366      1.643935
  O      -4.491652     -0.011408      2.814210
  C      -1.485140     -2.202701      1.994884
  C      -0.876628     -2.312075      0.735311
  C       0.436984     -1.882887      0.538855
  C       1.171936     -1.338509      1.590754
  C       0.551060     -1.231569      2.829645
  F       1.249116     -0.707072      3.867423
  C      -0.754917     -1.648096      3.052189
  C      -6.830782     -5.006639      4.060429
  C      -7.100407     -3.882557      3.024340
  C      -6.834238     -2.507056      3.588921
  S      -7.835353     -1.207181      3.287831
  C      -5.697719     -2.321755      4.429505
  O      -4.785348     -3.198718      4.612369
  C      -7.983007     -5.989522      4.200683
  C      -8.241170     -6.542668      5.460899
  C      -9.272821     -7.463737      5.639558
  C     -10.070443     -7.854980      4.563592
  C      -9.804205     -7.292680      3.322015
  F     -10.571539     -7.656100      2.259397
  C      -8.786473     -6.370918      3.118186
  C      -1.754556     -4.860550      6.173131
  C      -2.272272     -5.233455      7.602071
  C      -3.724559     -4.925993      7.760252
  S      -4.875312     -5.497615      6.678013
  C      -4.090392     -4.016708      8.841369
  O      -5.229691     -3.704022      9.186138
  C      -0.232836     -4.686083      6.118405
  C       0.320193     -4.280834      4.895194
  C       1.696934     -4.110124      4.763987
  C       2.554423     -4.361466      5.839824
  C       1.988104     -4.782042      7.032311
  F       2.800526     -5.037850      8.093874
  C       0.617022     -4.954280      7.194663
  H      -3.227240     -2.126145      3.180960
  H      -4.917504     -2.502015      1.580129
  H      -3.779683     -2.977123      0.286823
  H      -4.161383      1.201905      1.204431
  H      -1.436788     -2.703683     -0.113007
  H       0.894186     -1.965255     -0.448308
  H       2.196607     -0.993210      1.459714
  H      -1.193194     -1.563286      4.047446
  H      -6.750069     -4.529190      5.046724
  H      -6.458255     -4.051617      2.143083
  H      -8.138133     -3.897376      2.671821
  H      -5.590716     -1.366659      4.958423
  H      -7.630782     -6.232725      6.310554
  H      -9.465827     -7.876168      6.630048
  H     -10.886153     -8.567983      4.676303
  H      -8.639213     -5.961635      2.118623
  H      -2.964834     -3.158825      6.283846
  H      -2.051770     -6.297885      7.795396
  H      -1.710739     -4.647482      8.347244
  H      -3.205196     -3.606115      9.389901
  H      -0.343439     -4.081381      4.056805
  H       2.101256     -3.778130      3.805829
  H       3.632478     -4.230435      5.765550
  H       0.246516     -5.289912      8.160943
  N      -2.491488     -3.738920      5.583792
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.756281177111
  N      -2.958872     -4.090961      2.619976
  C      -2.453412     -4.997385      1.599750
  C      -2.092189     -6.325579      2.235851
  N      -3.185978     -6.741338      3.156329
  C      -4.367819     -7.219546      2.392484
  C      -5.591902     -7.010045      3.244184
  N      -5.524275     -5.661902      3.788284
  Mo     -3.716276     -4.866366      4.313598
  N      -2.198005     -5.793656      5.188807
  C      -1.787881     -7.160864      5.108504
  C      -2.739032     -7.794266      4.109821
  H      -1.883804     -7.658817      6.092581
  H      -0.728119     -7.252626      4.807946
  H      -3.634814     -8.148387      4.631748
  H      -2.291164     -8.634273      3.555024
  H      -6.485345     -7.152805      2.618427
  H      -5.665507     -7.767632      4.051747
  H      -4.451801     -6.607364      1.484964
  H      -4.219843     -8.272335      2.095650
  H      -1.544746     -4.595789      1.121874
  H      -3.194217     -5.143802      0.787028
  H      -1.179656     -6.209089      2.832055
  H      -1.926471     -7.108703      1.477827
  C      -2.903131     -2.669466      2.287972
  C      -3.924686     -2.316715      1.139973
  C      -3.845888     -0.908482      0.671586
  S      -3.327369     -0.450636     -0.822594
  C      -4.187846      0.181226      1.641712
  O      -4.505230     -0.017991      2.805400
  C      -1.488574     -2.200154      1.991875
  C      -0.879102     -2.311968      0.733023
  C       0.433248     -1.879871      0.535998
  C       1.166038     -1.329297      1.586359
  C       0.544363     -1.219509      2.824355
  F       1.239815     -0.687662      3.860087
  C      -0.760281     -1.639524      3.047839
  C      -6.829628     -5.007613      4.061559
  C      -7.098128     -3.882501      3.025886
  C      -6.835438     -2.507777      3.593819
  S      -7.838219     -1.208953      3.295891
  C      -5.698949     -2.321640      4.433849
  O      -4.784176     -3.197198      4.612464
  C      -7.981878     -5.990589      4.200750
  C      -8.237552     -6.548216      5.459579
  C      -9.268739     -7.470339      5.637073
  C     -10.068296     -7.858294      4.561189
  C      -9.804376     -7.291782      3.321193
  F     -10.573128     -7.652364      2.258493
  C      -8.786961     -6.368951      3.118412
  C      -1.755167     -4.860053      6.176259
  C      -2.274419     -5.229651      7.606281
  C      -3.726367     -4.916765      7.762350
  S      -4.875679     -5.491735      6.680310
  C      -4.092208     -3.999823      8.837748
  O      -5.232116     -3.680206      9.174277
  C      -0.233043     -4.689909      6.121337
  C       0.318689     -4.269572      4.902484
  C       1.695997     -4.102714      4.770074
  C       2.555028     -4.375601      5.839322
  C       1.989805     -4.811567      7.027193
  F       2.804255     -5.088704      8.081547
  C       0.618446     -4.978344      7.191451
  H      -3.232909     -2.123645      3.175848
  H      -4.919999     -2.506118      1.569168
  H      -3.776017     -2.981089      0.280788
  H      -4.127919      1.200786      1.209710
  H      -1.437420     -2.708595     -0.114592
  H       0.891318     -1.964461     -0.450445
  H       2.189587     -0.981306      1.454286
  H      -1.199843     -1.550872      4.041792
  H      -6.748793     -4.531980      5.048919
  H      -6.450219     -4.049183      2.148513
  H      -8.133781     -3.898518      2.667813
  H      -5.594261     -1.367508      4.964921
  H      -7.625317     -6.241057      6.308961
  H      -9.459651     -7.886261      6.626518
  H     -10.883570     -8.572161      4.672966
  H      -8.641306     -5.957322      2.119535
  H      -2.963330     -3.158251      6.288265
  H      -2.058905     -6.294837      7.800047
  H      -1.709003     -4.645607      8.349138
  H      -3.207205     -3.592553      9.389793
  H      -0.346043     -4.055528      4.068433
  H       2.099333     -3.756779      3.816395
  H       3.633572     -4.249003      5.763940
  H       0.248321     -5.325033      8.154094
  N      -2.489405     -3.737106      5.586994
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.756320577389
  N      -2.957462     -4.090752      2.620678
  C      -2.450842     -4.998020      1.601473
  C      -2.089057     -6.324847      2.238918
  N      -3.183852     -6.740938      3.157851
  C      -4.364521     -7.220842      2.393656
  C      -5.589160     -7.011086      3.244243
  N      -5.522181     -5.663019      3.788702
  Mo     -3.715239     -4.865169      4.314510
  N      -2.200297     -5.792768      5.192541
  C      -1.787186     -7.159264      5.111440
  C      -2.737247     -7.793172      4.112324
  H      -1.881128     -7.658074      6.094965
  H      -0.727303     -7.247988      4.810381
  H      -3.632962     -8.145923      4.635595
  H      -2.290758     -8.633709      3.557757
  H      -6.482930     -7.154485      2.619160
  H      -5.662436     -7.768469      4.051955
  H      -4.448700     -6.610525      1.485099
  H      -4.214687     -8.273739      2.098786
  H      -1.543572     -4.596032      1.121684
  H      -3.192351     -5.146568      0.789577
  H      -1.178356     -6.206220      2.837261
  H      -1.920372     -7.108131      1.481864
  C      -2.902594     -2.669338      2.286792
  C      -3.924886     -2.313789      1.142823
  C      -3.847937     -0.903985      0.678116
  S      -3.343741     -0.441509     -0.819811
  C      -4.182481      0.183466      1.653944
  O      -4.497663     -0.020261      2.817467
  C      -1.488888     -2.199214      1.987078
  C      -0.882901     -2.309536      0.726437
  C       0.428302     -1.874957      0.525472
  C       1.163212     -1.322768      1.573494
  C       0.544755     -1.213833      2.813106
  F       1.241741     -0.678392      3.846028
  C      -0.758519     -1.636726      3.040630
  C      -6.828065     -5.009265      4.060588
  C      -7.097105     -3.885699      3.023222
  C      -6.836121     -2.509919      3.589793
  S      -7.836313     -1.210699      3.284785
  C      -5.701683     -2.322217      4.431659
  O      -4.783897     -3.195680      4.607944
  C      -7.979522     -5.993273      4.201191
  C      -8.231989     -6.553388      5.459322
  C      -9.262713     -7.476177      5.637267
  C     -10.064802     -7.862879      4.562596
  C      -9.803410     -7.294642      3.323382
  F     -10.573731     -7.654416      2.261330
  C      -8.786529     -6.370945      3.120048
  C      -1.757968     -4.858670      6.179130
  C      -2.280242     -5.223559      7.610022
  C      -3.731243     -4.905778      7.762023
  S      -4.878646     -5.486449      6.681955
  C      -4.098330     -3.978473      8.829021
  O      -5.238979     -3.654869      9.158690
  C      -0.235521     -4.692800      6.126078
  C       0.316461     -4.261648      4.911589
  C       1.694322     -4.100381      4.779443
  C       2.553591     -4.391841      5.843387
  C       1.987853     -4.840453      7.026569
  F       2.803255     -5.139671      8.074680
  C       0.615656     -5.000267      7.191390
  H      -3.229551     -2.124337      3.175966
  H      -4.920315     -2.503859      1.571885
  H      -3.778300     -2.974735      0.281161
  H      -4.120899      1.204354      1.224719
  H      -1.443095     -2.706291     -0.119724
  H       0.883736     -1.958224     -0.462223
  H       2.185763     -0.972362      1.437852
  H      -1.196557     -1.545493      4.034844
  H      -6.746626     -4.533325      5.048119
  H      -6.446162     -4.052942      2.148113
  H      -8.131624     -3.902858      2.662411
  H      -5.599471     -1.368298      4.963543
  H      -7.617464     -6.247393      6.307520
  H      -9.451380     -7.893769      6.626197
  H     -10.879903     -8.576993      4.674948
  H      -8.642844     -5.959070      2.121270
  H      -2.962548     -3.155631      6.290377
  H      -2.070622     -6.289062      7.805558
  H      -1.712343     -4.640563      8.350648
  H      -3.213760     -3.568709      9.380164
  H      -0.348056     -4.035993      4.081180
  H       2.098300     -3.744929      3.830522
  H       3.632837     -4.271684      5.767707
  H       0.244569     -5.357514      8.150399
  N      -2.488592     -3.734106      5.588387
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.756354716616
  N      -2.956803     -4.089321      2.620734
  C      -2.449760     -4.997572      1.602162
  C      -2.088790     -6.323712      2.240446
  N      -3.185325     -6.739954      3.157271
  C      -4.365350     -7.219585      2.392001
  C      -5.590322     -7.009799      3.242143
  N      -5.521745     -5.662644      3.789068
  Mo     -3.716334     -4.864124      4.314736
  N      -2.202343     -5.792074      5.191935
  C      -1.789677     -7.159068      5.112203
  C      -2.740223     -7.792373      4.113068
  H      -1.883655     -7.657440      6.096182
  H      -0.729358     -7.248067      4.811252
  H      -3.636927     -8.142945      4.637283
  H      -2.295684     -8.634363      3.559148
  H      -6.484419     -7.151522      2.617241
  H      -5.664497     -7.767938      4.049126
  H      -4.449187     -6.608971      1.483159
  H      -4.214945     -8.272675      2.097031
  H      -1.542684     -4.595946      1.121342
  H      -3.191841     -5.146257      0.790341
  H      -1.179459     -6.205007      2.841044
  H      -1.917752     -7.106807      1.483611
  C      -2.902769     -2.668614      2.283218
  C      -3.919909     -2.316409      1.134155
  C      -3.842161     -0.907659      0.666349
  S      -3.319848     -0.446606     -0.826710
  C      -4.192318      0.179339      1.636026
  O      -4.530019     -0.025154      2.792988
  C      -1.488343     -2.196989      1.989539
  C      -0.875185     -2.313541      0.732793
  C       0.435856     -1.876824      0.536292
  C       1.163796     -1.316552      1.584939
  C       0.538302     -1.201482      2.820429
  F       1.228396     -0.657993      3.853873
  C      -0.765079     -1.625736      3.043367
  C      -6.827325     -5.008323      4.062425
  C      -7.098138     -3.885421      3.025052
  C      -6.837818     -2.509118      3.590461
  S      -7.836146     -1.210225      3.282287
  C      -5.703303     -2.320015      4.431581
  O      -4.784393     -3.192680      4.605669
  C      -7.978473     -5.992681      4.204986
  C      -8.229412     -6.552991      5.463139
  C      -9.260002     -7.475972      5.641981
  C     -10.063450     -7.863058      4.568453
  C      -9.803144     -7.294905      3.329108
  F     -10.573995     -7.655219      2.267523
  C      -8.786599     -6.370784      3.124832
  C      -1.758858     -4.858268      6.178316
  C      -2.278359     -5.224614      7.609984
  C      -3.729133     -4.908231      7.765337
  S      -4.878134     -5.484059      6.683938
  C      -4.096399     -3.982115      8.834167
  O      -5.237260     -3.662139      9.165640
  C      -0.235882     -4.693083      6.123731
  C       0.314629     -4.251042      4.912495
  C       1.692908     -4.094015      4.778902
  C       2.553880     -4.399555      5.837801
  C       1.988959     -4.857380      7.017622
  F       2.805594     -5.169271      8.060467
  C       0.616316     -5.013884      7.184136
  H      -3.234840     -2.122487      3.170154
  H      -4.917776     -2.505389      1.558576
  H      -3.769100     -2.979091      0.273985
  H      -4.123249      1.199790      1.207827
  H      -1.430038     -2.715577     -0.114497
  H       0.896492     -1.964624     -0.448547
  H       2.186099     -0.964638      1.452465
  H      -1.208422     -1.528013      4.034540
  H      -6.743712     -4.532777      5.050051
  H      -6.446250     -4.052434      2.150429
  H      -8.132519     -3.903407      2.664084
  H      -5.600799     -1.365819      4.963170
  H      -7.613465     -6.247055      6.310293
  H      -9.447681     -7.893790      6.630924
  H     -10.878675     -8.577053      4.681905
  H      -8.643928     -5.959582      2.125759
  H      -2.962649     -3.155080      6.292513
  H      -2.069880     -6.290445      7.802698
  H      -1.708495     -4.642514      8.349793
  H      -3.211573     -3.570189      9.384146
  H      -0.351434     -4.012955      4.086248
  H       2.097311     -3.728865      3.833841
  H       3.633365     -4.282383      5.760678
  H       0.246418     -5.379214      8.140526
  N      -2.489687     -3.733408      5.589257
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.756401791726
  N      -2.952924     -4.087833      2.621143
  C      -2.445138     -4.996738      1.603238
  C      -2.085740     -6.322157      2.242788
  N      -3.184468     -6.738605      3.156893
  C      -4.363244     -7.217810      2.389805
  C      -5.589629     -7.008333      3.238049
  N      -5.519905     -5.662322      3.788246
  Mo     -3.716539     -4.863209      4.314409
  N      -2.205309     -5.791366      5.192838
  C      -1.791221     -7.157987      5.113632
  C      -2.741202     -7.791153      4.114213
  H      -1.884204     -7.656794      6.097365
  H      -0.730708     -7.244976      4.812488
  H      -3.638968     -8.139921      4.637956
  H      -2.297422     -8.634597      3.561755
  H      -6.483232     -7.148049      2.612091
  H      -5.665940     -7.767471      4.043761
  H      -4.445376     -6.606499      1.481380
  H      -4.212216     -8.270536      2.094186
  H      -1.537512     -4.595631      1.122999
  H      -3.186514     -5.145052      0.790687
  H      -1.178138     -6.204252      2.845912
  H      -1.912452     -7.105064      1.486169
  C      -2.901455     -2.667611      2.281784
  C      -3.917983     -2.317861      1.132223
  C      -3.844429     -0.909236      0.663678
  S      -3.307490     -0.445326     -0.824294
  C      -4.208586      0.176138      1.629217
  O      -4.540840     -0.028325      2.787666
  C      -1.487482     -2.193870      1.989539
  C      -0.871327     -2.315162      0.734546
  C       0.439013     -1.875984      0.538582
  C       1.163709     -1.309678      1.586323
  C       0.535252     -1.190667      2.820043
  F       1.222270     -0.641963      3.852857
  C      -0.767970     -1.615767      3.041825
  C      -6.825591     -5.007737      4.062616
  C      -7.099875     -3.887632      3.023952
  C      -6.838832     -2.509223      3.583923
  S      -7.833154     -1.210519      3.265181
  C      -5.704606     -2.317601      4.425159
  O      -4.784494     -3.188834      4.598380
  C      -7.975484     -5.993370      4.208387
  C      -8.223861     -6.553233      5.467230
  C      -9.253686     -7.476557      5.648177
  C     -10.059214     -7.864605      4.576601
  C      -9.801255     -7.296865      3.336445
  F     -10.573710     -7.657662      2.276135
  C      -8.785551     -6.372410      3.130046
  C      -1.761181     -4.856716      6.178533
  C      -2.279903     -5.222371      7.610310
  C      -3.729392     -4.903938      7.766714
  S      -4.880761     -5.476335      6.685371
  C      -4.095541     -3.975216      8.833780
  O      -5.236113     -3.655537      9.166891
  C      -0.237623     -4.694433      6.124237
  C       0.313558     -4.237822      4.919128
  C       1.692327     -4.087908      4.786172
  C       2.552937     -4.415683      5.839254
  C       1.986732     -4.887897      7.012693
  F       2.802504     -5.221470      8.049568
  C       0.613161     -5.037430      7.178569
  H      -3.234508     -2.121409      3.168503
  H      -4.915953     -2.509114      1.555127
  H      -3.764653     -2.979543      0.271483
  H      -4.154647      1.195330      1.196698
  H      -1.423555     -2.721620     -0.112478
  H       0.901511     -1.967005     -0.445187
  H       2.185513     -0.956300      1.454228
  H      -1.213268     -1.513259      4.031708
  H      -6.740364     -4.530632      5.049230
  H      -6.451449     -4.056521      2.146939
  H      -8.135782     -3.906555      2.667117
  H      -5.601479     -1.362396      4.955127
  H      -7.606361     -6.246519      6.312902
  H      -9.439609     -7.894230      6.637596
  H     -10.874282     -8.578384      4.692200
  H      -8.645435     -5.961434      2.130436
  H      -2.963260     -3.152546      6.291120
  H      -2.074685     -6.288741      7.802928
  H      -1.708517     -4.640883      8.349743
  H      -3.210496     -3.560660      9.380753
  H      -0.352526     -3.982821      4.098306
  H       2.098971     -3.710755      3.846869
  H       3.632854     -4.304797      5.762157
  H       0.242113     -5.414977      8.129392
  N      -2.490986     -3.731992      5.588298
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.756451811097
  N      -2.946954     -4.084288      2.622146
  C      -2.435927     -4.993728      1.606373
  C      -2.079268     -6.318924      2.247528
  N      -3.181588     -6.735747      3.157164
  C      -4.358632     -7.212486      2.386111
  C      -5.587094     -7.004713      3.231854
  N      -5.516148     -5.660798      3.786982
  Mo     -3.714928     -4.860949      4.314058
  N      -2.207482     -5.790890      5.195243
  C      -1.793568     -7.157292      5.117026
  C      -2.742363     -7.789424      4.115510
  H      -1.888227     -7.656761      6.100459
  H      -0.732186     -7.243310      4.817872
  H      -3.642367     -8.136980      4.636325
  H      -2.298324     -8.634106      3.564573
  H      -6.479551     -7.140830      2.603585
  H      -5.666781     -7.765939      4.034837
  H      -4.437745     -6.597987      1.479917
  H      -4.207742     -8.264005      2.086988
  H      -1.525976     -4.593063      1.130470
  H      -3.173551     -5.141135      0.790731
  H      -1.173910     -6.201905      2.854370
  H      -1.903061     -7.101669      1.491059
  C      -2.901350     -2.664898      2.278929
  C      -3.920079     -2.322595      1.129162
  C      -3.851362     -0.915514      0.654223
  S      -3.304208     -0.454196     -0.831698
  C      -4.229809      0.171844      1.611828
  O      -4.559195     -0.027407      2.771975
  C      -1.488823     -2.187756      1.985255
  C      -0.871394     -2.313576      0.731281
  C       0.437775     -1.871413      0.533771
  C       1.160245     -1.298449      1.579334
  C       0.530408     -1.175410      2.812149
  F       1.215443     -0.621327      3.843347
  C      -0.772277     -1.601925      3.034672
  C      -6.822097     -5.006929      4.064355
  C      -7.100520     -3.888297      3.026009
  C      -6.839781     -2.508310      3.582020
  S      -7.835112     -1.212313      3.259655
  C      -5.704086     -2.314421      4.421549
  O      -4.782553     -3.184177      4.591145
  C      -7.970593     -5.994047      4.212560
  C      -8.219411     -6.550984      5.472806
  C      -9.248782     -7.474398      5.655370
  C     -10.053531     -7.865730      4.584476
  C      -9.794979     -7.300989      3.342764
  F     -10.566624     -7.664534      2.282808
  C      -8.779958     -6.376366      3.134812
  C      -1.763292     -4.855610      6.180946
  C      -2.282343     -5.220477      7.612726
  C      -3.730499     -4.899792      7.768698
  S      -4.883874     -5.469877      6.687305
  C      -4.095601     -3.966659      8.832682
  O      -5.235437     -3.643773      9.165441
  C      -0.238983     -4.698712      6.129215
  C       0.315113     -4.216676      4.935808
  C       1.694878     -4.077893      4.804515
  C       2.553134     -4.440453      5.848039
  C       1.983614     -4.936954      7.009678
  F       2.796731     -5.303673      8.037174
  C       0.608712     -5.077756      7.173179
  H      -3.235215     -2.117558      3.164468
  H      -4.916472     -2.515115      1.554287
  H      -3.765726     -2.986663      0.270862
  H      -4.187462      1.188763      1.172642
  H      -1.421681     -2.725327     -0.114137
  H       0.900823     -1.965740     -0.449569
  H       2.181123     -0.942916      1.446114
  H      -1.218455     -1.495356      4.024188
  H      -6.735373     -4.528807      5.050024
  H      -6.457175     -4.057323      2.145362
  H      -8.138387     -3.908574      2.674738
  H      -5.599978     -1.359391      4.951741
  H      -7.602942     -6.241491      6.318173
  H      -9.435434     -7.889759      6.645763
  H     -10.868359     -8.579457      4.701658
  H      -8.640192     -5.967071      2.134374
  H      -2.962998     -3.149290      6.289472
  H      -2.079122     -6.287408      7.806018
  H      -1.710098     -4.639145      8.352802
  H      -3.210414     -3.550136      9.377679
  H      -0.350563     -3.934429      4.123862
  H       2.105177     -3.681647      3.874520
  H       3.633972     -4.338063      5.772163
  H       0.234290     -5.476491      8.113749
  N      -2.490246     -3.730687      5.588542
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.756503959619
  N      -2.939678     -4.080913      2.623690
  C      -2.422811     -4.990608      1.611504
  C      -2.070194     -6.316123      2.254548
  N      -3.177208     -6.732735      3.158708
  C      -4.351679     -7.205451      2.381393
  C      -5.583134     -7.000026      3.223381
  N      -5.511802     -5.658858      3.785386
  Mo     -3.712236     -4.858615      4.314173
  N      -2.209443     -5.790790      5.199347
  C      -1.796842     -7.157310      5.122337
  C      -2.743491     -7.787937      4.117738
  H      -1.895049     -7.656989      6.105236
  H      -0.734643     -7.243592      4.826632
  H      -3.645683     -8.134914      4.634272
  H      -2.298075     -8.632949      3.568288
  H      -6.473243     -7.130950      2.590541
  H      -5.668063     -7.765029      4.022218
  H      -4.426250     -6.586221      1.478236
  H      -4.201273     -8.255438      2.077296
  H      -1.509031     -4.590314      1.142809
  H      -3.154058     -5.137191      0.790453
  H      -1.167433     -6.199793      2.865318
  H      -1.891337     -7.098867      1.498643
  C      -2.902004     -2.662570      2.275802
  C      -3.925258     -2.329939      1.126146
  C      -3.864154     -0.924096      0.645715
  S      -3.314198     -0.465164     -0.839690
  C      -4.248104      0.165539      1.597771
  O      -4.561746     -0.027878      2.763346
  C      -1.491896     -2.180303      1.978298
  C      -0.873841     -2.312603      0.725362
  C       0.433355     -1.866351      0.524799
  C       1.153448     -1.283396      1.566505
  C       0.522941     -1.153857      2.798407
  F       1.205380     -0.589922      3.826096
  C      -0.778428     -1.583015      3.023350
  C      -6.818529     -5.006963      4.065916
  C      -7.101474     -3.889271      3.028294
  C      -6.841209     -2.508012      3.581607
  S      -7.839755     -1.214827      3.258428
  C      -5.702828     -2.311703      4.417809
  O      -4.779579     -3.179845      4.583453
  C      -7.965258     -5.995805      4.216180
  C      -8.213811     -6.550037      5.478023
  C      -9.242334     -7.473835      5.662731
  C     -10.046608     -7.868230      4.592561
  C      -9.788551     -7.305994      3.349187
  F     -10.560187     -7.672135      2.290071
  C      -8.774548     -6.380984      3.139221
  C      -1.765105     -4.854508      6.185079
  C      -2.286407     -5.215896      7.616940
  C      -3.733250     -4.889785      7.769893
  S      -4.886661     -5.462450      6.689145
  C      -4.096584     -3.946617      8.825161
  O      -5.235588     -3.614621      9.152581
  C      -0.240145     -4.705005      6.136739
  C       0.318617     -4.186626      4.960982
  C       1.699729     -4.061286      4.831906
  C       2.553752     -4.473316      5.860508
  C       1.979358     -5.003619      7.004663
  F       2.788576     -5.416004      8.017708
  C       0.603228     -5.132795      7.165013
  H      -3.236473     -2.112916      3.159733
  H      -4.919368     -2.525838      1.554696
  H      -3.768697     -2.996738      0.270319
  H      -4.220641      1.180173      1.151078
  H      -1.421800     -2.733617     -0.117020
  H       0.896608     -1.966023     -0.457964
  H       2.172765     -0.924697      1.430983
  H      -1.225644     -1.469364      4.011892
  H      -6.730793     -4.528003      5.050843
  H      -6.464055     -4.057775      2.143336
  H      -8.141561     -3.911079      2.683074
  H      -5.597675     -1.356585      4.947465
  H      -7.598169     -6.237935      6.323130
  H      -9.428957     -7.887042      6.654250
  H     -10.860620     -8.582515      4.711412
  H      -8.635901     -5.972605      2.137993
  H      -2.960957     -3.145767      6.287934
  H      -2.085532     -6.283135      7.813371
  H      -1.712838     -4.634480      8.356941
  H      -3.211301     -3.530203      9.369901
  H      -0.345587     -3.866644      4.161989
  H       2.114107     -3.637867      3.915237
  H       3.635650     -4.382371      5.786416
  H       0.223422     -5.560230      8.090516
  N      -2.488456     -3.729838      5.589257
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.756613381225
  N      -2.925604     -4.074642      2.627311
  C      -2.396098     -4.985366      1.623361
  C      -2.052241     -6.311388      2.270591
  N      -3.168749     -6.726687      3.163371
  C      -4.337967     -7.191353      2.373858
  C      -5.575232     -6.990312      3.208281
  N      -5.503421     -5.654786      3.783696
  Mo     -3.706825     -4.853496      4.315836
  N      -2.213162     -5.790104      5.208884
  C      -1.804207     -7.157403      5.135185
  C      -2.746780     -7.784762      4.124092
  H      -1.910429     -7.657056      6.117284
  H      -0.740138     -7.245628      4.847017
  H      -3.653764     -8.129569      4.632725
  H      -2.299624     -8.631006      3.577699
  H      -6.460742     -7.111200      2.566895
  H      -5.670176     -7.762502      3.998727
  H      -4.403961     -6.563383      1.476609
  H      -4.188167     -8.238282      2.060494
  H      -1.474633     -4.586390      1.169175
  H      -3.114070     -5.130621      0.791177
  H      -1.155256     -6.195899      2.889770
  H      -1.867558     -7.094483      1.516460
  C      -2.903172     -2.659151      2.268623
  C      -3.934196     -2.344972      1.118941
  C      -3.883268     -0.943011      0.625291
  S      -3.326546     -0.492869     -0.859888
  C      -4.279752      0.152813      1.564521
  O      -4.583498     -0.028992      2.734606
  C      -1.497876     -2.166806      1.963447
  C      -0.876466     -2.315120      0.714003
  C       0.426650     -1.859828      0.507438
  C       1.139586     -1.252030      1.539839
  C       0.505532     -1.105790      2.768145
  F       1.180200     -0.517012      3.787000
  C      -0.792851     -1.542008      2.997988
  C      -6.811704     -5.007303      4.070622
  C      -7.102645     -3.889676      3.035656
  C      -6.845014     -2.507125      3.587292
  S      -7.853084     -1.220396      3.270523
  C      -5.700748     -2.306721      4.415720
  O      -4.774419     -3.172246      4.572330
  C      -7.955092     -5.999599      4.223165
  C      -8.204444     -6.549698      5.487149
  C      -9.231570     -7.474551      5.674121
  C     -10.033563     -7.874300      4.604192
  C      -9.774878     -7.316153      3.358578
  F     -10.544853     -7.687152      2.299919
  C      -8.762698     -6.389919      3.146585
  C      -1.768565     -4.851782      6.194170
  C      -2.294388     -5.204762      7.626533
  C      -3.738764     -4.868282      7.773292
  S      -4.891712     -5.446439      6.693850
  C      -4.099279     -3.907535      8.813349
  O      -5.236897     -3.561043      9.131612
  C      -0.242594     -4.717088      6.152588
  C       0.324827     -4.119650      5.019630
  C       1.707870     -4.020439      4.891574
  C       2.553393     -4.536669      5.879249
  C       1.969955     -5.141719      6.981355
  F       2.772007     -5.652837      7.954437
  C       0.592004     -5.248303      7.138794
  H      -3.239633     -2.104604      3.148593
  H      -4.924233     -2.543731      1.554771
  H      -3.774820     -3.019064      0.269858
  H      -4.265750      1.163262      1.106444
  H      -1.418246     -2.757241     -0.121387
  H       0.892164     -1.972863     -0.472949
  H       2.155677     -0.886143      1.399644
  H      -1.244219     -1.410612      3.982835
  H      -6.721940     -4.528476      5.055059
  H      -6.473039     -4.055157      2.144786
  H      -8.145545     -3.914856      2.698628
  H      -5.593793     -1.352030      4.945534
  H      -7.591265     -6.233248      6.332492
  H      -9.419252     -7.884276      6.667159
  H     -10.846129     -8.589883      4.724736
  H      -8.624624     -5.983207      2.144319
  H      -2.956941     -3.138377      6.286076
  H      -2.099196     -6.272461      7.829707
  H      -1.717287     -4.623195      8.365190
  H      -3.213890     -3.489453      9.356327
  H      -0.335822     -3.719704      4.254676
  H       2.129412     -3.537421      4.007350
  H       3.636929     -4.468568      5.805823
  H       0.201849     -5.737713      8.028456
  N      -2.483878     -3.726929      5.591770
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.756560247042
  N      -2.912297     -4.069813      2.630948
  C      -2.370555     -4.981784      1.635412
  C      -2.036813     -6.309021      2.286195
  N      -3.162200     -6.721415      3.168562
  C      -4.326324     -7.178311      2.367668
  C      -5.569083     -6.980993      3.194595
  N      -5.496581     -5.651109      3.783012
  Mo     -3.702731     -4.848707      4.317854
  N      -2.217171     -5.788963      5.217705
  C      -1.812569     -7.157402      5.147998
  C      -2.751760     -7.781768      4.131357
  H      -1.926857     -7.656136      6.129607
  H      -0.746930     -7.248679      4.867048
  H      -3.663210     -8.123566      4.633030
  H      -2.303555     -8.629673      3.588273
  H      -6.449991     -7.091681      2.544902
  H      -5.674053     -7.760141      3.976622
  H      -4.384078     -6.542347      1.476013
  H      -4.177042     -8.222325      2.045859
  H      -1.441291     -4.584800      1.195921
  H      -3.075165     -5.124982      0.792195
  H      -1.144879     -6.196329      2.912573
  H      -1.848413     -7.092624      1.533757
  C      -2.903351     -2.657590      2.261613
  C      -3.939415     -2.359980      1.110312
  C      -3.895895     -0.961832      0.604847
  S      -3.327798     -0.519457     -0.877926
  C      -4.305823      0.139444      1.531230
  O      -4.602662     -0.031630      2.704814
  C      -1.501766     -2.156404      1.952033
  C      -0.873556     -2.321704      0.708232
  C       0.425999     -1.857772      0.498554
  C       1.128876     -1.224387      1.522375
  C       0.487844     -1.060247      2.744787
  F       1.151827     -0.445672      3.755395
  C      -0.808025     -1.503386      2.976717
  C      -6.806436     -5.007757      4.075492
  C      -7.104796     -3.890476      3.042561
  C      -6.849781     -2.506606      3.592696
  S      -7.867192     -1.225991      3.282637
  C      -5.699844     -2.302112      4.413297
  O      -4.770725     -3.165222      4.561366
  C      -7.946501     -6.003491      4.230296
  C      -8.195917     -6.550222      5.496171
  C      -9.221396     -7.476442      5.685379
  C     -10.021592     -7.881069      4.615847
  C      -9.763031     -7.326234      3.368283
  F     -10.531787     -7.701682      2.310236
  C      -8.752896     -6.398471      3.154289
  C      -1.772163     -4.848090      6.202152
  C      -2.301111     -5.193638      7.635345
  C      -3.743255     -4.847774      7.777330
  S      -4.895971     -5.430456      6.698905
  C      -4.100715     -3.871965      8.803989
  O      -5.236891     -3.512227      9.113655
  C      -0.245632     -4.725598      6.165746
  C       0.329684     -4.049463      5.082182
  C       1.713736     -3.973817      4.950723
  C       2.550523     -4.590471      5.886640
  C       1.958892     -5.268801      6.941079
  F       2.753905     -5.875124      7.864043
  C       0.580149     -5.355666      7.099622
  H      -3.243299     -2.098172      3.137032
  H      -4.926649     -2.560660      1.551261
  H      -3.776243     -3.040767      0.267675
  H      -4.303266      1.145911      1.062627
  H      -1.406987     -2.785105     -0.120819
  H       0.896511     -1.984965     -0.477759
  H       2.142109     -0.851638      1.379792
  H      -1.266411     -1.352958      3.955908
  H      -6.714869     -4.528771      5.059418
  H      -6.482118     -4.053269      2.146477
  H      -8.150176     -3.918949      2.712821
  H      -5.590946     -1.347534      4.942700
  H      -7.584664     -6.229902      6.341544
  H      -9.409491     -7.883312      6.679752
  H     -10.832542     -8.598179      4.738021
  H      -8.615863     -5.992972      2.151127
  H      -2.954353     -3.131034      6.284502
  H      -2.110797     -6.261694      7.844177
  H      -1.719983     -4.612381      8.372598
  H      -3.215088     -3.452990      9.345876
  H      -0.327012     -3.572005      4.359380
  H       2.141259     -3.431897      4.103458
  H       3.634850     -4.543395      5.810145
  H       0.180439     -5.905891      7.948680
  N      -2.481158     -3.723849      5.594198
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.756687719784
  N      -2.922189     -4.075206      2.624958
  C      -2.386997     -4.986234      1.624777
  C      -2.050443     -6.314821      2.272226
  N      -3.169897     -6.725431      3.163023
  C      -4.338432     -7.185324      2.369982
  C      -5.576568     -6.984440      3.202793
  N      -5.503268     -5.651091      3.782778
  Mo     -3.705839     -4.851261      4.313624
  N      -2.213487     -5.790144      5.207469
  C      -1.810744     -7.159408      5.137010
  C      -2.753402     -7.784573      4.124363
  H      -1.923202     -7.656607      6.119627
  H      -0.746374     -7.254199      4.852707
  H      -3.662221     -8.127376      4.630423
  H      -2.306297     -8.631482      3.579161
  H      -6.460428     -7.100028      2.558016
  H      -5.675764     -7.759758      3.989570
  H      -4.401677     -6.554156      1.474950
  H      -4.190669     -8.231444      2.053457
  H      -1.460255     -4.589361      1.179408
  H      -3.097976     -5.128731      0.786267
  H      -1.153301     -6.203956      2.891711
  H      -1.869075     -7.098644      1.518373
  C      -2.902020     -2.660575      2.263453
  C      -3.932249     -2.353321      1.109730
  C      -3.883579     -0.953147      0.611121
  S      -3.322938     -0.506463     -0.871706
  C      -4.287720      0.145189      1.543385
  O      -4.589894     -0.032201      2.714501
  C      -1.496997     -2.164628      1.961722
  C      -0.869198     -2.315172      0.715768
  C       0.433792     -1.856654      0.513884
  C       1.139914     -1.241938      1.547290
  C       0.499263     -1.092168      2.771843
  F       1.166947     -0.495880      3.791571
  C      -0.798784     -1.532666      2.997282
  C      -6.811837     -5.005573      4.072049
  C      -7.106044     -3.887924      3.037773
  C      -6.847702     -2.505771      3.590173
  S      -7.862076     -1.221117      3.284047
  C      -5.700209     -2.304394      4.414002
  O      -4.772834     -3.169114      4.568922
  C      -7.953860     -5.998828      4.227091
  C      -8.201826     -6.546177      5.492697
  C      -9.227468     -7.471973      5.682840
  C     -10.029102     -7.875245      4.614056
  C      -9.772157     -7.319691      3.366812
  F     -10.542537     -7.694410      2.309910
  C      -8.761615     -6.392534      3.151823
  C      -1.768683     -4.851710      6.192991
  C      -2.293998     -5.204746      7.625531
  C      -3.738524     -4.867146      7.773720
  S      -4.890829     -5.443747      6.693146
  C      -4.097448     -3.907748      8.814844
  O      -5.234484     -3.556813      9.131198
  C      -0.242917     -4.717361      6.152536
  C       0.327475     -4.095421      5.033961
  C       1.710755     -4.000530      4.905911
  C       2.554205     -4.543007      5.880747
  C       1.968553     -5.169575      6.970268
  F       2.769324     -5.706480      7.931377
  C       0.590425     -5.274023      7.126260
  H      -3.244064     -2.103970      3.139951
  H      -4.921834     -2.552808      1.546532
  H      -3.769500     -3.031361      0.264325
  H      -4.281083      1.154164      1.080979
  H      -1.405753     -2.762721     -0.120017
  H       0.904543     -1.972355     -0.463772
  H       2.155745     -0.873116      1.410964
  H      -1.256364     -1.397599      3.978927
  H      -6.720923     -4.526322      5.056194
  H      -6.480237     -4.052506      2.144137
  H      -8.150159     -3.913941      2.704449
  H      -5.593475     -1.349549      4.943531
  H      -7.588876     -6.227327      6.337306
  H      -9.413861     -7.879344      6.677132
  H     -10.840078     -8.592210      4.736593
  H      -8.624567     -5.987417      2.148700
  H      -2.955992     -3.137839      6.284308
  H      -2.097677     -6.272627      7.827466
  H      -1.715352     -4.624949      8.364684
  H      -3.212870     -3.495479      9.363101
  H      -0.331738     -3.674499      4.279414
  H       2.133797     -3.501459      4.031506
  H       3.638325     -4.479229      5.807254
  H       0.197788     -5.782187      8.005164
  N      -2.483197     -3.727424      5.590608
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.756727658675
  N      -2.924837     -4.077674      2.623862
  C      -2.387985     -4.988484      1.624024
  C      -2.052394     -6.317935      2.270202
  N      -3.171457     -6.726976      3.162346
  C      -4.340540     -7.185941      2.369525
  C      -5.578443     -6.983871      3.202175
  N      -5.504401     -5.650722      3.783096
  Mo     -3.705669     -4.852290      4.313082
  N      -2.213255     -5.792292      5.207650
  C      -1.812708     -7.162207      5.136981
  C      -2.755373     -7.786399      4.123137
  H      -1.927224     -7.659234      6.119618
  H      -0.748358     -7.259559      4.853651
  H      -3.664293     -8.129573      4.629169
  H      -2.308393     -8.632529      3.576999
  H      -6.462122     -7.098240      2.556847
  H      -5.678729     -7.759914      3.988309
  H      -4.403593     -6.555307      1.473994
  H      -4.193467     -8.232400      2.053774
  H      -1.461317     -4.591339      1.179464
  H      -3.098349     -5.131227      0.785199
  H      -1.154115     -6.209025      2.888554
  H      -1.873299     -7.101677      1.515514
  C      -2.901390     -2.662419      2.263776
  C      -3.930074     -2.352481      1.109303
  C      -3.880692     -0.951520      0.612951
  S      -3.319339     -0.502183     -0.869820
  C      -4.283583      0.144904      1.547790
  O      -4.583129     -0.035348      2.719778
  C      -1.496325     -2.166825      1.963407
  C      -0.868551     -2.315315      0.717407
  C       0.434375     -1.856891      0.516658
  C       1.140128     -1.243946      1.550917
  C       0.499616     -1.096269      2.775516
  F       1.167278     -0.502056      3.795875
  C      -0.797926     -1.537335      3.000398
  C      -6.812905     -5.005080      4.071088
  C      -7.106018     -3.887487      3.035847
  C      -6.845299     -2.505873      3.588639
  S      -7.857372     -1.218193      3.282049
  C      -5.699066     -2.305783      4.413927
  O      -4.772029     -3.170980      4.572228
  C      -7.955574     -5.997697      4.226284
  C      -8.201697     -6.547415      5.491267
  C      -9.227396     -7.473391      5.681332
  C     -10.030756     -7.874263      4.612735
  C      -9.775767     -7.316244      3.366229
  F     -10.547984     -7.688810      2.309715
  C      -8.765127     -6.388984      3.151331
  C      -1.768044     -4.853690      6.192433
  C      -2.292782     -5.207237      7.625755
  C      -3.737560     -4.868742      7.774312
  S      -4.889990     -5.443991      6.693246
  C      -4.095417     -3.912840      8.819694
  O      -5.231867     -3.560932      9.135916
  C      -0.242750     -4.716856      6.150234
  C       0.325315     -4.104219      5.025730
  C       1.708347     -4.003572      4.897283
  C       2.554487     -4.531300      5.877568
  C       1.971318     -5.148797      6.973448
  F       2.774673     -5.669202      7.940466
  C       0.593771     -5.258162      7.130211
  H      -3.244631     -2.106571      3.140058
  H      -4.920225     -2.551750      1.545396
  H      -3.767371     -3.029772      0.263395
  H      -4.276722      1.154563      1.086352
  H      -1.405166     -2.761610     -0.119025
  H       0.905464     -1.971118     -0.460769
  H       2.155969     -0.875456      1.415514
  H      -1.255611     -1.404398      3.981722
  H      -6.722343     -4.525667      5.055401
  H      -6.479655     -4.053391      2.142732
  H      -8.149887     -3.912218      2.701743
  H      -5.593584     -1.350381      4.942607
  H      -7.587197     -6.230612      6.335639
  H      -9.412107     -7.882555      6.675222
  H     -10.841704     -8.591402      4.734946
  H      -8.628971     -5.982370      2.148640
  H      -2.955984     -3.139560      6.285331
  H      -2.097030     -6.275460      7.825879
  H      -1.713269     -4.629310      8.364733
  H      -3.209701     -3.505176      9.370504
  H      -0.335179     -3.693919      4.266163
  H       2.128860     -3.509882      4.018310
  H       3.638377     -4.462336      5.803932
  H       0.203866     -5.757261      8.014836
  N      -2.483561     -3.728582      5.591276
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.756772709027
  N      -2.924058     -4.079442      2.621907
  C      -2.381711     -4.989771      1.624312
  C      -2.051432     -6.320758      2.270279
  N      -3.172909     -6.725922      3.161043
  C      -4.341848     -7.180867      2.366102
  C      -5.580370     -6.978752      3.197778
  N      -5.505689     -5.647277      3.782384
  Mo     -3.705131     -4.850515      4.311665
  N      -2.212513     -5.791912      5.205353
  C      -1.818174     -7.163883      5.137495
  C      -2.761165     -7.786056      4.122490
  H      -1.937597     -7.658717      6.120675
  H      -0.753810     -7.268182      4.856782
  H      -3.671646     -8.126971      4.627974
  H      -2.315201     -8.633227      3.576951
  H      -6.462929     -7.089885      2.550528
  H      -5.683462     -7.756958      3.981295
  H      -4.403264     -6.548035      1.471686
  H      -4.196057     -8.227177      2.048413
  H      -1.451406     -4.593221      1.185960
  H      -3.087275     -5.130374      0.780394
  H      -1.152900     -6.215720      2.889333
  H      -1.874422     -7.104851      1.515174
  C      -2.899118     -2.664433      2.261200
  C      -3.926997     -2.356434      1.104664
  C      -3.877948     -0.957091      0.605570
  S      -3.312188     -0.509772     -0.875401
  C      -4.289523      0.140283      1.535975
  O      -4.591247     -0.038750      2.707096
  C      -1.494535     -2.167526      1.962229
  C      -0.864836     -2.315899      0.716893
  C       0.437992     -1.856081      0.517841
  C       1.141368     -1.241004      1.552749
  C       0.498713     -1.092830      2.776363
  F       1.163757     -0.495238      3.796940
  C      -0.798311     -1.536305      3.000066
  C      -6.813909     -5.003164      4.072148
  C      -7.109010     -3.884861      3.037649
  C      -6.845581     -2.504377      3.591751
  S      -7.859990     -1.215831      3.294081
  C      -5.697928     -2.304358      4.414356
  O      -4.770659     -3.169449      4.574364
  C      -7.956131     -5.996195      4.228946
  C      -8.201461     -6.545050      5.494165
  C      -9.226634     -7.471745      5.685412
  C     -10.029803     -7.874193      4.617305
  C      -9.775530     -7.317151      3.370520
  F     -10.547682     -7.691709      2.314718
  C      -8.765585     -6.389117      3.154512
  C      -1.767486     -4.854169      6.190641
  C      -2.291711     -5.209266      7.624241
  C      -3.736926     -4.872351      7.774412
  S      -4.888022     -5.443349      6.690695
  C      -4.094992     -3.922917      8.825600
  O      -5.231914     -3.573785      9.143109
  C      -0.242367     -4.715747      6.149178
  C       0.326796     -4.096602      5.029407
  C       1.709898     -3.993573      4.902691
  C       2.555981     -4.524886      5.880756
  C       1.971972     -5.149095      6.972875
  F       2.775459     -5.677798      7.936711
  C       0.594544     -5.261025      7.127655
  H      -3.245826     -2.107746      3.135650
  H      -4.917069     -2.554981      1.541389
  H      -3.763408     -3.036432      0.260837
  H      -4.289002      1.148348      1.072212
  H      -1.400488     -2.762989     -0.119808
  H       0.911020     -1.970419     -0.458805
  H       2.157115     -0.871163      1.418770
  H      -1.258621     -1.403318      3.980132
  H      -6.722000     -4.524317      5.056874
  H      -6.483673     -4.051077      2.143725
  H      -8.153245     -3.908865      2.704890
  H      -5.593543     -1.348179      4.942156
  H      -7.587039     -6.227385      6.338222
  H      -9.410521     -7.879974      6.679661
  H     -10.840216     -8.592029      4.740156
  H      -8.629340     -5.983579      2.151581
  H      -2.955897     -3.140772      6.286099
  H      -2.096264     -6.277677      7.821920
  H      -1.711342     -4.633507      8.363301
  H      -3.209559     -3.519679      9.379561
  H      -0.332496     -3.683850      4.270274
  H       2.131021     -3.496457      4.027036
  H       3.639910     -4.455961      5.808234
  H       0.204764     -5.767153      8.009522
  N      -2.482550     -3.727951      5.590991
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.756831814592
  N      -2.920711     -4.083407      2.618800
  C      -2.366923     -4.994080      1.627546
  C      -2.047170     -6.326702      2.275107
  N      -3.174937     -6.724660      3.160703
  C      -4.342435     -7.171839      2.359923
  C      -5.583941     -6.968110      3.186361
  N      -5.506530     -5.641278      3.781249
  Mo     -3.703517     -4.847221      4.309600
  N      -2.213151     -5.792489      5.204421
  C      -1.831607     -7.168636      5.143705
  C      -2.773433     -7.786272      4.124466
  H      -1.962781     -7.658741      6.127720
  H      -0.766697     -7.286318      4.870570
  H      -3.687690     -8.122546      4.626772
  H      -2.328956     -8.635523      3.581174
  H      -6.463258     -7.069807      2.533061
  H      -5.696490     -7.751552      3.963277
  H      -4.397850     -6.536148      1.467065
  H      -4.199009     -8.217885      2.039997
  H      -1.430927     -4.598792      1.200502
  H      -3.062775     -5.132257      0.775127
  H      -1.150490     -6.228121      2.897893
  H      -1.871752     -7.111583      1.520456
  C      -2.895654     -2.669190      2.254695
  C      -3.921908     -2.366745      1.093476
  C      -3.875433     -0.970006      0.588489
  S      -3.292022     -0.524759     -0.886258
  C      -4.306921      0.128082      1.508399
  O      -4.610083     -0.047857      2.679828
  C      -1.492608     -2.166582      1.960273
  C      -0.854173     -2.320771      0.720068
  C       0.446930     -1.853710      0.525729
  C       1.139691     -1.224871      1.559620
  C       0.488133     -1.070042      2.777421
  F       1.142303     -0.457317      3.796412
  C      -0.807045     -1.521164      2.996906
  C      -6.814245     -4.999606      4.074279
  C      -7.114123     -3.881745      3.039948
  C      -6.845372     -2.502244      3.593489
  S      -7.862382     -1.212034      3.306625
  C      -5.694785     -2.300830      4.410270
  O      -4.767028     -3.165363      4.574386
  C      -7.954760     -5.994242      4.235106
  C      -8.195454     -6.544027      5.500469
  C      -9.218949     -7.472413      5.694420
  C     -10.024546     -7.875648      4.628448
  C      -9.774719     -7.317784      3.381459
  F     -10.549328     -7.693399      2.327781
  C      -8.766572     -6.388182      3.162815
  C      -1.767250     -4.854635      6.188969
  C      -2.289770     -5.208294      7.624559
  C      -3.734761     -4.870757      7.777474
  S      -4.884816     -5.437190      6.691544
  C      -4.092084     -3.927514      8.834782
  O      -5.229220     -3.579131      9.151163
  C      -0.242141     -4.717380      6.147870
  C       0.328465     -4.066225      5.048078
  C       1.711967     -3.965379      4.922180
  C       2.558038     -4.528962      5.882048
  C       1.972197     -5.183680      6.955823
  F       2.775748     -5.746342      7.900489
  C       0.594639     -5.294740      7.109324
  H      -3.249854     -2.111197      3.125359
  H      -4.912090     -2.565650      1.530167
  H      -3.754746     -3.050817      0.253368
  H      -4.320510      1.132277      1.036876
  H      -1.382813     -2.776831     -0.116180
  H       0.927264     -1.972674     -0.446570
  H       2.154098     -0.849375      1.429285
  H      -1.275997     -1.381289      3.971535
  H      -6.719315     -4.521014      5.059114
  H      -6.491704     -4.049800      2.144076
  H      -8.159471     -3.904684      2.710965
  H      -5.590847     -1.342075      4.933737
  H      -7.578959     -6.226358      6.342955
  H      -9.398842     -7.881194      6.689041
  H     -10.833812     -8.594599      4.753184
  H      -8.633273     -5.982298      2.159727
  H      -2.953571     -3.140002      6.285145
  H      -2.097799     -6.277345      7.819660
  H      -1.704539     -4.635717      8.361589
  H      -3.206180     -3.531553      9.393565
  H      -0.329454     -3.628896      4.301479
  H       2.134534     -3.443822      4.062063
  H       3.642455     -4.463519      5.809815
  H       0.204412     -5.826040      7.976454
  N      -2.480693     -3.727309      5.589877
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.756846546854
  N      -2.919938     -4.084183      2.618470
  C      -2.360710     -4.994724      1.629622
  C      -2.044145     -6.327165      2.278587
  N      -3.174941     -6.723602      3.160909
  C      -4.341411     -7.168115      2.357263
  C      -5.584755     -6.964192      3.180876
  N      -5.506560     -5.639664      3.781273
  Mo     -3.702875     -4.846111      4.309600
  N      -2.213544     -5.792477      5.204840
  C      -1.836956     -7.170136      5.147406
  C      -2.777493     -7.785980      4.125583
  H      -1.973334     -7.658475      6.131700
  H      -0.771523     -7.292135      4.878064
  H      -3.693590     -8.120824      4.625771
  H      -2.333349     -8.635966      3.583178
  H      -6.462514     -7.061782      2.524759
  H      -5.701605     -7.750278      3.954599
  H      -4.393699     -6.531381      1.464854
  H      -4.198508     -8.214031      2.036409
  H      -1.423157     -4.598808      1.206458
  H      -3.052983     -5.132700      0.774021
  H      -1.149519     -6.229722      2.904490
  H      -1.867116     -7.112304      1.524532
  C      -2.896303     -2.670235      2.252538
  C      -3.921057     -2.370791      1.089431
  C      -3.875942     -0.974842      0.582153
  S      -3.286066     -0.530471     -0.890843
  C      -4.313051      0.123703      1.498703
  O      -4.615621     -0.050288      2.670367
  C      -1.493863     -2.165368      1.959941
  C      -0.852460     -2.322392      0.721555
  C       0.447997     -1.853467      0.528610
  C       1.137292     -1.220166      1.562102
  C       0.482748     -1.062484      2.777907
  F       1.133792     -0.445946      3.796541
  C      -0.811998     -1.515107      2.995871
  C      -6.814132     -4.998457      4.075533
  C      -7.115468     -3.881375      3.040727
  C      -6.844437     -2.501510      3.592128
  S      -7.859955     -1.210278      3.303496
  C      -5.693576     -2.299468      4.408270
  O      -4.766301     -3.164139      4.574411
  C      -7.953914     -5.994000      4.237755
  C      -8.191986     -6.545566      5.502813
  C      -9.214856     -7.474597      5.697318
  C     -10.022461     -7.876926      4.632429
  C      -9.775096     -7.317326      3.385736
  F     -10.551358     -7.691926      2.332764
  C      -8.767622     -6.387013      3.166501
  C      -1.766905     -4.854274      6.188870
  C      -2.288738     -5.207467      7.625010
  C      -3.732957     -4.868392      7.778371
  S      -4.884204     -5.433035      6.692571
  C      -4.089743     -3.926594      8.837810
  O      -5.226734     -3.577463      9.153770
  C      -0.241651     -4.718223      6.147619
  C       0.329069     -4.054188      5.055842
  C       1.712833     -3.954514      4.930526
  C       2.558503     -4.532190      5.882334
  C       1.971961     -5.200164      6.947597
  F       2.775155     -5.777912      7.883333
  C       0.594328     -5.309927      7.100999
  H      -3.252675     -2.111874      3.122007
  H      -4.911736     -2.570724      1.524341
  H      -3.751600     -3.055557      0.250297
  H      -4.330267      1.126146      1.023933
  H      -1.378417     -2.781998     -0.114582
  H       0.930810     -1.974775     -0.442196
  H       2.151286     -0.843601      1.432819
  H      -1.283388     -1.372586      3.968943
  H      -6.718273     -4.519545      5.060171
  H      -6.494033     -4.051060      2.144377
  H      -8.161317     -3.903686      2.713265
  H      -5.588993     -1.339613      4.929733
  H      -7.574017     -6.228509      6.344500
  H      -9.392695     -7.884762      6.691726
  H     -10.831481     -8.596124      4.757795
  H      -8.636439     -5.980010      2.163627
  H      -2.952586     -3.139081      6.285072
  H      -2.099780     -6.277109      7.819354
  H      -1.701465     -4.636519      8.361396
  H      -3.203323     -3.532884      9.397232
  H      -0.328420     -3.606659      4.314710
  H       2.136234     -3.422217      4.077587
  H       3.642913     -4.468175      5.810403
  H       0.203794     -5.851514      7.961583
  N      -2.479907     -3.726465      5.589871
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.756857137741
  N      -2.920884     -4.084543      2.617959
  C      -2.361928     -4.995054      1.628933
  C      -2.045282     -6.327085      2.278446
  N      -3.176031     -6.723389      3.160487
  C      -4.342537     -7.168111      2.357092
  C      -5.586177     -6.963233      3.180032
  N      -5.507325     -5.639278      3.781080
  Mo     -3.703405     -4.845672      4.309359
  N      -2.213377     -5.792180      5.203753
  C      -1.838283     -7.170263      5.147221
  C      -2.779077     -7.785681      4.125541
  H      -1.975472     -7.657933      6.131647
  H      -0.772944     -7.293124      4.878302
  H      -3.695457     -8.119373      4.625705
  H      -2.335870     -8.636506      3.583529
  H      -6.463821     -7.059847      2.523564
  H      -5.704171     -7.749434      3.953362
  H      -4.394057     -6.532493      1.463907
  H      -4.199869     -8.214421      2.037397
  H      -1.425006     -4.598724      1.205015
  H      -3.054878     -5.133018      0.774107
  H      -1.151354     -6.229387      2.904768
  H      -1.867848     -7.112408      1.524872
  C      -2.897068     -2.670429      2.252175
  C      -3.920785     -2.370984      1.088815
  C      -3.875346     -0.974952      0.581338
  S      -3.284716     -0.530871     -0.891545
  C      -4.313010      0.124066      1.497151
  O      -4.615464     -0.048770      2.669030
  C      -1.494376     -2.165632      1.960514
  C      -0.852395     -2.322423      0.722415
  C       0.448246     -1.853626      0.530101
  C       1.137327     -1.220962      1.564102
  C       0.482200     -1.063558      2.779598
  F       1.133077     -0.447846      3.798912
  C      -0.812941     -1.515737      2.996678
  C      -6.814497     -4.997478      4.075364
  C      -7.115716     -3.881275      3.039941
  C      -6.843404     -2.501018      3.589450
  S      -7.856810     -1.209258      3.297002
  C      -5.693118     -2.298743      4.406464
  O      -4.766307     -3.163463      4.574774
  C      -7.953900     -5.993375      4.238266
  C      -8.189598     -6.546867      5.502966
  C      -9.211526     -7.476735      5.697728
  C     -10.020836     -7.878092      4.633864
  C      -9.775755     -7.316540      3.387533
  F     -10.553393     -7.689917      2.335189
  C      -8.769122     -6.385408      3.167956
  C      -1.766404     -4.854177      6.187888
  C      -2.287353     -5.207843      7.624367
  C      -3.731355     -4.869879      7.778986
  S      -4.883107     -5.433447      6.693140
  C      -4.088889     -3.929542      8.839525
  O      -5.226123     -3.581688      9.155727
  C      -0.240864     -4.717943      6.146701
  C       0.330074     -4.054001      5.054835
  C       1.713999     -3.953382      4.931422
  C       2.559117     -4.530578      5.884246
  C       1.971992     -5.199048      6.948582
  F       2.774480     -5.775914      7.884971
  C       0.594091     -5.309021      7.100836
  H      -3.253054     -2.112365      3.122005
  H      -4.912129     -2.571406      1.522143
  H      -3.750664     -3.054977      0.249027
  H      -4.331068      1.125878      1.021037
  H      -1.377913     -2.781506     -0.114162
  H       0.931491     -1.974631     -0.440520
  H       2.151472     -0.844597      1.435213
  H      -1.284429     -1.373285      3.969858
  H      -6.718395     -4.517996      5.059551
  H      -6.494567     -4.052369      2.143731
  H      -8.161714     -3.902945      2.713042
  H      -5.587833     -1.338298      4.926731
  H      -7.570249     -6.230566      6.343837
  H      -9.387455     -7.888619      6.691804
  H     -10.829315     -8.597794      4.759705
  H      -8.640107     -5.977102      2.165314
  H      -2.952045     -3.138953      6.284530
  H      -2.098641     -6.277708      7.818072
  H      -1.699417     -4.636868      8.360592
  H      -3.202463     -3.536026      9.399471
  H      -0.326933     -3.606775      4.312749
  H       2.138365     -3.419929      4.079491
  H       3.643526     -4.465385      5.813799
  H       0.203200     -5.850153      7.961261
  N      -2.479813     -3.726541      5.589272
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.756866980978
  N      -2.922273     -4.085047      2.617229
  C      -2.362992     -4.995133      1.627748
  C      -2.045917     -6.326542      2.278048
  N      -3.177057     -6.723210      3.159206
  C      -4.343505     -7.167766      2.355304
  C      -5.587869     -6.961735      3.177028
  N      -5.507973     -5.638997      3.780187
  Mo     -3.703667     -4.845924      4.308877
  N      -2.211969     -5.792275      5.201543
  C      -1.839663     -7.171168      5.146341
  C      -2.781158     -7.785601      4.124735
  H      -1.978415     -7.658039      6.130980
  H      -0.774365     -7.295645      4.878127
  H      -3.698293     -8.117243      4.624599
  H      -2.339710     -8.637784      3.583408
  H      -6.464995     -7.056020      2.519376
  H      -5.708213     -7.749059      3.949003
  H      -4.393425     -6.533089      1.461162
  H      -4.201457     -8.214625      2.036540
  H      -1.426663     -4.597938      1.203453
  H      -3.056459     -5.133148      0.773452
  H      -1.153243     -6.227843      2.905810
  H      -1.866938     -7.112155      1.525155
  C      -2.899580     -2.670380      2.251951
  C      -3.922191     -2.371776      1.088580
  C      -3.876881     -0.975769      0.579470
  S      -3.290792     -0.534107     -0.896110
  C      -4.309255      0.125166      1.495242
  O      -4.608824     -0.044812      2.668226
  C      -1.496604     -2.165205      1.961428
  C      -0.854868     -2.320448      0.722945
  C       0.445979     -1.852255      0.531147
  C       1.135881     -1.222285      1.566437
  C       0.481082     -1.066800      2.782369
  F       1.133048     -0.454880      3.803300
  C      -0.814652     -1.517773      2.998499
  C      -6.814530     -4.996083      4.074573
  C      -7.115311     -3.881602      3.037719
  C      -6.840412     -2.500243      3.583102
  S      -7.848854     -1.207069      3.281576
  C      -5.691577     -2.297935      4.402635
  O      -4.766071     -3.163147      4.575591
  C      -7.953667     -5.992087      4.239287
  C      -8.185723     -6.547125      5.504050
  C      -9.206800     -7.477242      5.700262
  C     -10.019371     -7.877506      4.638454
  C      -9.777775     -7.314461      3.392098
  F     -10.558191     -7.686384      2.341242
  C      -8.771899     -6.383024      3.170961
  C      -1.765257     -4.855062      6.186553
  C      -2.285606     -5.210734      7.622440
  C      -3.729248     -4.874442      7.778454
  S      -4.882103     -5.435173      6.692116
  C      -4.088117     -3.938005      8.841845
  O      -5.225841     -3.592323      9.159174
  C      -0.239447     -4.717888      6.146056
  C       0.331856     -4.055909      5.052780
  C       1.716055     -3.951636      4.933572
  C       2.560335     -4.524198      5.890142
  C       1.972576     -5.193005      6.953653
  F       2.774029     -5.766137      7.892977
  C       0.594183     -5.305588      7.102976
  H      -3.254836     -2.113056      3.122543
  H      -4.914055     -2.572380      1.520220
  H      -3.752055     -3.055256      0.248441
  H      -4.326267      1.125971      1.017195
  H      -1.380331     -2.778174     -0.114526
  H       0.928948     -1.971949     -0.439836
  H       2.150257     -0.846719      1.437857
  H      -1.284927     -1.376940      3.972656
  H      -6.717999     -4.515113      5.057853
  H      -6.495528     -4.055551      2.141214
  H      -8.161752     -3.902045      2.712366
  H      -5.585253     -1.336504      4.920821
  H      -7.563938     -6.231316      6.343334
  H      -9.379989     -7.890475      6.694249
  H     -10.827382     -8.597277      4.765853
  H      -8.646483     -5.973670      2.168321
  H      -2.951172     -3.139952      6.284141
  H      -2.096911     -6.280947      7.814818
  H      -1.698025     -4.640346      8.359379
  H      -3.202538     -3.545719      9.403452
  H      -0.324299     -3.613070      4.307538
  H       2.141974     -3.418492      4.082243
  H       3.644839     -4.455283      5.822845
  H       0.202780     -5.845395      7.963892
  N      -2.479190     -3.727456      5.588687
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.756873679396
  N      -2.922873     -4.085090      2.617563
  C      -2.363600     -4.994904      1.627901
  C      -2.046438     -6.326250      2.278382
  N      -3.178014     -6.722856      3.158916
  C      -4.344120     -7.167054      2.354435
  C      -5.589055     -6.960172      3.175114
  N      -5.508437     -5.638476      3.779852
  Mo     -3.704089     -4.845815      4.309171
  N      -2.211537     -5.792336      5.200710
  C      -1.841342     -7.171777      5.146144
  C      -2.783528     -7.785268      4.124832
  H      -1.981259     -7.658013      6.130842
  H      -0.776257     -7.297854      4.878303
  H      -3.701290     -8.115080      4.624559
  H      -2.343495     -8.638618      3.584091
  H      -6.465523     -7.052408      2.516242
  H      -5.711454     -7.748422      3.945755
  H      -4.392825     -6.533222      1.459783
  H      -4.202599     -8.214111      2.036454
  H      -1.427386     -4.597423      1.203717
  H      -3.057119     -5.132827      0.773808
  H      -1.154434     -6.226876      2.906854
  H      -1.866614     -7.112085      1.525942
  C      -2.900719     -2.670237      2.252479
  C      -3.923422     -2.371892      1.089936
  C      -3.878451     -0.976154      0.580106
  S      -3.300460     -0.536379     -0.899023
  C      -4.305360      0.126490      1.496946
  O      -4.597491     -0.040969      2.672204
  C      -1.497660     -2.165385      1.961033
  C      -0.857790     -2.318477      0.721329
  C       0.443186     -1.850996      0.528493
  C       1.135250     -1.224157      1.564140
  C       0.482385     -1.070941      2.781397
  F       1.136355     -0.462245      3.802897
  C      -0.813658     -1.520858      2.998386
  C      -6.814829     -4.995142      4.074050
  C      -7.115541     -3.881806      3.036206
  C      -6.837518     -2.499430      3.577840
  S      -7.841551     -1.204717      3.268687
  C      -5.690216     -2.297138      4.399647
  O      -4.765865     -3.162916      4.577049
  C      -7.953578     -5.991565      4.239357
  C      -8.183312     -6.548335      5.503892
  C      -9.203186     -7.479629      5.700525
  C     -10.017130     -7.879356      4.639586
  C      -9.777938     -7.314472      3.393570
  F     -10.559533     -7.685746      2.343408
  C      -8.773210     -6.381820      3.171991
  C      -1.764811     -4.855601      6.186146
  C      -2.284940     -5.212171      7.622011
  C      -3.728538     -4.876107      7.779019
  S      -4.881992     -5.434933      6.692275
  C      -4.087342     -3.941340      8.843747
  O      -5.224876     -3.595815      9.161646
  C      -0.238887     -4.718038      6.146123
  C       0.332979     -4.056327      5.052916
  C       1.717398     -3.949316      4.936986
  C       2.560739     -4.520249      5.895292
  C       1.972401     -5.190231      6.957301
  F       2.772799     -5.762209      7.898013
  C       0.593922     -5.304417      7.104202
  H      -3.254583     -2.113114      3.123710
  H      -4.915679     -2.572399      1.521260
  H      -3.753944     -3.055243      0.249397
  H      -4.325317      1.126359      1.017127
  H      -1.384602     -2.774286     -0.116188
  H       0.924578     -1.968855     -0.443480
  H       2.149744     -0.849152      1.434663
  H      -1.281962     -1.381567      3.973764
  H      -6.718451     -4.513232      5.056817
  H      -6.498548     -4.058342      2.138319
  H      -8.162829     -3.900993      2.713438
  H      -5.583561     -1.334830      4.916101
  H      -7.560503     -6.232892      6.342491
  H      -9.374523     -7.894356      6.694259
  H     -10.824140     -8.600201      4.767433
  H      -8.650091     -5.971256      2.169542
  H      -2.950161     -3.140194      6.284587
  H      -2.096067     -6.282573      7.813632
  H      -1.697139     -4.642373      8.359462
  H      -3.201361     -3.550188      9.406304
  H      -0.322647     -3.614915      4.306052
  H       2.144379     -3.415010      4.086806
  H       3.645087     -4.448819      5.830349
  H       0.201915     -5.844250      7.964696
  N      -2.478696     -3.727787      5.588921
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.756878866589
  N      -2.923180     -4.084940      2.617657
  C      -2.363652     -4.994495      1.627956
  C      -2.046605     -6.326137      2.278045
  N      -3.178671     -6.722930      3.157968
  C      -4.344381     -7.166166      2.352339
  C      -5.590012     -6.958648      3.171918
  N      -5.508381     -5.638152      3.778924
  Mo     -3.704259     -4.846454      4.309060
  N      -2.210784     -5.793191      5.199657
  C      -1.842161     -7.173036      5.144897
  C      -2.785494     -7.785511      4.123963
  H      -1.982245     -7.659304      6.129563
  H      -0.777365     -7.300391      4.876554
  H      -3.703620     -8.113464      4.624153
  H      -2.347134     -8.639891      3.583540
  H      -6.465680     -7.048187      2.511561
  H      -5.714867     -7.748256      3.940803
  H      -4.391849     -6.532161      1.457674
  H      -4.203447     -8.213294      2.034149
  H      -1.427016     -4.597186      1.204545
  H      -3.056656     -5.132168      0.773424
  H      -1.154885     -6.226343      2.906889
  H      -1.866223     -7.111807      1.525574
  C      -2.901468     -2.670035      2.252736
  C      -3.924216     -2.372297      1.090163
  C      -3.879119     -0.977150      0.578461
  S      -3.304238     -0.540340     -0.902785
  C      -4.302201      0.127238      1.494797
  O      -4.591171     -0.038171      2.671237
  C      -1.498444     -2.164891      1.961228
  C      -0.858244     -2.318302      0.721712
  C       0.442667     -1.850636      0.528962
  C       1.134350     -1.223241      1.564523
  C       0.481225     -1.069834      2.781619
  F       1.134621     -0.460675      3.803103
  C      -0.814797     -1.519923      2.998511
  C      -6.814608     -4.994756      4.073372
  C      -7.115972     -3.882674      3.034565
  C      -6.834646     -2.499431      3.572557
  S      -7.834448     -1.202972      3.256421
  C      -5.688748     -2.297054      4.396262
  O      -4.765334     -3.163140      4.578449
  C      -7.953126     -5.991145      4.240469
  C      -8.181208     -6.547268      5.505651
  C      -9.200835     -7.478368      5.704169
  C     -10.016187     -7.878536      4.644414
  C      -9.778699     -7.314307      3.397814
  F     -10.561825     -7.685942      2.348901
  C      -8.774219     -6.381847      3.174401
  C      -1.764602     -4.857183      6.185833
  C      -2.284670     -5.214859      7.621478
  C      -3.728468     -4.879675      7.778776
  S      -4.881592     -5.436985      6.691091
  C      -4.087631     -3.946709      8.844851
  O      -5.225380     -3.602267      9.163612
  C      -0.238726     -4.719134      6.146465
  C       0.333429     -4.055224      5.054696
  C       1.717852     -3.945299      4.940957
  C       2.561078     -4.515975      5.899432
  C       1.972780     -5.189316      6.959290
  F       2.773006     -5.761814      7.899994
  C       0.594269     -5.305971      7.104231
  H      -3.255393     -2.112962      3.123905
  H      -4.916402     -2.571730      1.522074
  H      -3.755444     -3.056774      0.250550
  H      -4.322049      1.126504      1.013677
  H      -1.384625     -2.774856     -0.115663
  H       0.924262     -1.968749     -0.442906
  H       2.148783     -0.848055      1.435036
  H      -1.283117     -1.380203      3.973757
  H      -6.717694     -4.511702      5.055490
  H      -6.502673     -4.061487      2.134605
  H      -8.164291     -3.900843      2.715088
  H      -5.582359     -1.333621      4.910573
  H      -7.557387     -6.231377      6.343363
  H      -9.370951     -7.892497      6.698377
  H     -10.822922     -8.599361      4.773706
  H      -8.652738     -5.971723      2.171553
  H      -2.949470     -3.141612      6.285417
  H      -2.094426     -6.285144      7.812749
  H      -1.697478     -4.645019      8.359337
  H      -3.202248     -3.556041      9.408139
  H      -0.322275     -3.614808      4.307626
  H       2.145139     -3.409280      4.092147
  H       3.645453     -4.442070      5.835947
  H       0.202065     -5.847684      7.963487
  N      -2.478427     -3.729119      5.589374
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.757363595399
  N      -2.919854     -4.084390      2.613354
  C      -2.365170     -4.996602      1.622849
  C      -2.042831     -6.325027      2.276786
  N      -3.175178     -6.722233      3.156526
  C      -4.338636     -7.164652      2.346727
  C      -5.589306     -6.952881      3.157149
  N      -5.505979     -5.635732      3.771301
  Mo     -3.704224     -4.842861      4.305499
  N      -2.214338     -5.791750      5.205893
  C      -1.839010     -7.170194      5.143703
  C      -2.781427     -7.784918      4.121284
  H      -1.973510     -7.663392      6.126562
  H      -0.773209     -7.289781      4.872321
  H      -3.700255     -8.118003      4.619194
  H      -2.340104     -8.637085      3.579723
  H      -6.460494     -7.034049      2.489599
  H      -5.725235     -7.745204      3.920708
  H      -4.378698     -6.533813      1.450215
  H      -4.199144     -8.212490      2.032250
  H      -1.430708     -4.599904      1.194162
  H      -3.061916     -5.136986      0.771770
  H      -1.152476     -6.218289      2.906625
  H      -1.857925     -7.112864      1.527247
  C      -2.896204     -2.667819      2.250339
  C      -3.933425     -2.368765      1.099544
  C      -3.896952     -0.970796      0.588091
  S      -3.391520     -0.533079     -0.915982
  C      -4.303653      0.134018      1.510353
  O      -4.522015     -0.025116      2.701308
  C      -1.493720     -2.162393      1.949424
  C      -0.860270     -2.318935      0.706810
  C       0.440911     -1.853341      0.507395
  C       1.137888     -1.220228      1.538088
  C       0.489861     -1.060066      2.757130
  F       1.147286     -0.442752      3.773692
  C      -0.805373     -1.511013      2.980922
  C      -6.813089     -4.995192      4.068976
  C      -7.118116     -3.891027      3.023742
  C      -6.827617     -2.501882      3.540881
  S      -7.811728     -1.203558      3.187068
  C      -5.682899     -2.289823      4.363750
  O      -4.762746     -3.155086      4.565219
  C      -7.950644     -5.991924      4.244992
  C      -8.163790     -6.558214      5.509611
  C      -9.181531     -7.490965      5.713271
  C     -10.010876     -7.881667      4.660020
  C      -9.789112     -7.306343      3.414786
  F     -10.586822     -7.667143      2.372465
  C      -8.785997     -6.373016      3.186109
  C      -1.769077     -4.849771      6.190009
  C      -2.293269     -5.205069      7.627543
  C      -3.737704     -4.875411      7.786382
  S      -4.888620     -5.411043      6.687419
  C      -4.112773     -3.995732      8.894791
  O      -5.252727     -3.645524      9.195515
  C      -0.240780     -4.719322      6.157284
  C       0.340867     -4.058526      5.067262
  C       1.726940     -3.956834      4.957768
  C       2.562994     -4.527250      5.922472
  C       1.966223     -5.198181      6.980402
  F       2.759344     -5.769689      7.928193
  C       0.585765     -5.308476      7.119559
  H      -3.241771     -2.111689      3.126141
  H      -4.920196     -2.564648      1.545781
  H      -3.779918     -3.056224      0.258496
  H      -4.314149      1.139966      1.032710
  H      -1.391698     -2.776138     -0.127451
  H       0.917710     -1.975080     -0.466383
  H       2.152248     -0.844731      1.402445
  H      -1.268649     -1.368008      3.958159
  H      -6.713355     -4.507595      5.048545
  H      -6.515527     -4.080464      2.118198
  H      -8.169828     -3.909190      2.714096
  H      -5.574681     -1.318037      4.861935
  H      -7.529378     -6.250246      6.342671
  H      -9.339567     -7.913808      6.706632
  H     -10.816576     -8.603385      4.793743
  H      -8.677735     -5.954177      2.184591
  H      -2.944525     -3.121288      6.268322
  H      -2.101960     -6.275919      7.816047
  H      -1.707722     -4.637416      8.368248
  H      -3.234202     -3.613738      9.476524
  H      -0.311214     -3.613093      4.317909
  H       2.162912     -3.420590      4.112791
  H       3.649217     -4.456091      5.864103
  H       0.187004     -5.846182      7.979452
  N      -2.476626     -3.720607      5.582882
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.757713964489
  N      -2.921572     -4.080306      2.607659
  C      -2.373253     -4.996231      1.616299
  C      -2.042334     -6.320058      2.275232
  N      -3.173660     -6.718969      3.157025
  C      -4.335347     -7.162508      2.344271
  C      -5.590460     -6.947910      3.146144
  N      -5.506491     -5.633077      3.765965
  Mo     -3.708777     -4.834954      4.302387
  N      -2.224634     -5.786564      5.217546
  C      -1.833974     -7.160888      5.142446
  C      -2.774445     -7.781411      4.118629
  H      -1.955525     -7.665831      6.122374
  H      -0.766992     -7.264803      4.864045
  H      -3.692195     -8.127644      4.613262
  H      -2.324953     -8.626987      3.573597
  H      -6.457723     -7.022104      2.472201
  H      -5.735693     -7.742243      3.905254
  H      -4.369472     -6.535417      1.445946
  H      -4.196726     -8.210815      2.034074
  H      -1.441690     -4.600193      1.180382
  H      -3.074750     -5.140752      0.769398
  H      -1.152405     -6.202894      2.905121
  H      -1.851463     -7.111001      1.529436
  C      -2.888314     -2.661221      2.249834
  C      -3.936433     -2.354369      1.108699
  C      -3.888240     -0.957049      0.587792
  S      -3.438741     -0.533046     -0.934053
  C      -4.240153      0.162800      1.514181
  O      -4.468547      0.006893      2.701186
  C      -1.483870     -2.161323      1.941458
  C      -0.861840     -2.310958      0.692205
  C       0.442266     -1.853595      0.488516
  C       1.151067     -1.229601      1.519907
  C       0.511917     -1.070791      2.743966
  F       1.178789     -0.456425      3.760038
  C      -0.784458     -1.517814      2.972789
  C      -6.816422     -4.998634      4.066721
  C      -7.126471     -3.904518      3.013387
  C      -6.830034     -2.507703      3.505707
  S      -7.804836     -1.213256      3.113794
  C      -5.686330     -2.280597      4.325690
  O      -4.767413     -3.142527      4.546454
  C      -7.951196     -5.997948      4.252842
  C      -8.150310     -6.573157      5.517602
  C      -9.164585     -7.509817      5.726239
  C     -10.004645     -7.895193      4.678204
  C      -9.797224     -7.310845      3.433672
  F     -10.606017     -7.665695      2.396864
  C      -8.797288     -6.374344      3.199915
  C      -1.777573     -4.832235      6.194544
  C      -2.303997     -5.179233      7.636351
  C      -3.749597     -4.856562      7.799200
  S      -4.898301     -5.359976      6.686119
  C      -4.143609     -4.044625      8.956819
  O      -5.289428     -3.730994      9.269229
  C      -0.246774     -4.711628      6.164925
  C       0.342525     -4.058307      5.072759
  C       1.730033     -3.971034      4.958246
  C       2.561473     -4.541088      5.926553
  C       1.958693     -5.203556      6.988659
  F       2.747589     -5.774055      7.941996
  C       0.576738     -5.303081      7.129607
  H      -3.224338     -2.105316      3.130272
  H      -4.920120     -2.527387      1.571290
  H      -3.808753     -3.054714      0.272958
  H      -4.313932      1.163200      1.016779
  H      -1.404450     -2.754565     -0.143063
  H       0.910995     -1.971415     -0.489624
  H       2.167432     -0.858213      1.380165
  H      -1.240076     -1.379534      3.954188
  H      -6.715012     -4.505442      5.043717
  H      -6.534125     -4.104644      2.102462
  H      -8.181292     -3.925866      2.712706
  H      -5.578380     -1.299247      4.804912
  H      -7.508351     -6.270409      6.347343
  H      -9.311658     -7.939749      6.719260
  H     -10.807616     -8.619984      4.815912
  H      -8.700012     -5.949425      2.198970
  H      -2.940601     -3.087416      6.243558
  H      -2.110328     -6.250398      7.823284
  H      -1.719781     -4.613023      8.378386
  H      -3.278747     -3.732535      9.600295
  H      -0.308926     -3.606503      4.323973
  H       2.173192     -3.440038      4.113038
  H       3.649783     -4.478387      5.866216
  H       0.174020     -5.833867      7.993815
  N      -2.477619     -3.702885      5.572516
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.758021430618
  N      -2.933562     -4.074856      2.610459
  C      -2.383323     -4.988462      1.618863
  C      -2.050328     -6.311900      2.276970
  N      -3.180983     -6.714544      3.158850
  C      -4.342794     -7.160408      2.347265
  C      -5.598158     -6.946902      3.149170
  N      -5.514220     -5.633051      3.771170
  Mo     -3.719111     -4.832123      4.306364
  N      -2.236519     -5.785030      5.223608
  C      -1.835909     -7.155150      5.140477
  C      -2.776964     -7.776860      4.118539
  H      -1.947021     -7.666008      6.118156
  H      -0.770405     -7.250585      4.854738
  H      -3.691809     -8.128107      4.614041
  H      -2.324428     -8.619525      3.571387
  H      -6.465204     -7.018486      2.474172
  H      -5.744853     -7.742491      3.906992
  H      -4.378435     -6.534626      1.447855
  H      -4.202939     -8.209266      2.038496
  H      -1.452496     -4.590460      1.182715
  H      -3.084375     -5.134018      0.771810
  H      -1.161054     -6.192061      2.907156
  H      -1.856687     -7.101989      1.531364
  C      -2.897230     -2.656587      2.254548
  C      -3.929444     -2.350385      1.099675
  C      -3.853103     -0.962904      0.559616
  S      -3.368460     -0.568348     -0.959061
  C      -4.172548      0.176568      1.475624
  O      -4.371119      0.043854      2.670892
  C      -1.491786     -2.157739      1.956445
  C      -0.866672     -2.295277      0.707475
  C       0.437960     -1.836533      0.511896
  C       1.144253     -1.224676      1.551401
  C       0.501770     -1.077972      2.775040
  F       1.165483     -0.472601      3.798076
  C      -0.794944     -1.526255      2.996367
  C      -6.826128     -5.001527      4.069556
  C      -7.140454     -3.912199      3.013122
  C      -6.838968     -2.512258      3.494617
  S      -7.814029     -1.218964      3.094130
  C      -5.700639     -2.280911      4.319931
  O      -4.780513     -3.140199      4.549344
  C      -7.954730     -6.007224      4.259028
  C      -8.151837     -6.577474      5.525781
  C      -9.159901     -7.519891      5.737751
  C      -9.993970     -7.918054      4.690020
  C      -9.786907     -7.340792      3.442714
  F     -10.588518     -7.710167      2.405644
  C      -8.793756     -6.397989      3.205869
  C      -1.784007     -4.826176      6.193821
  C      -2.302771     -5.166287      7.637690
  C      -3.749088     -4.848241      7.806780
  S      -4.900475     -5.335032      6.690353
  C      -4.140638     -4.046842      8.972774
  O      -5.286282     -3.738988      9.290848
  C      -0.254390     -4.706726      6.155951
  C       0.327914     -4.052943      5.061046
  C       1.713957     -3.972043      4.932509
  C       2.551995     -4.549902      5.890550
  C       1.956105     -5.209056      6.958446
  F       2.751390     -5.787174      7.901847
  C       0.575813     -5.302862      7.112335
  H      -3.241310     -2.099848      3.130783
  H      -4.920679     -2.500659      1.553534
  H      -3.802723     -3.064459      0.276312
  H      -4.168879      1.177359      0.978550
  H      -1.408479     -2.728560     -0.133719
  H       0.909461     -1.944914     -0.465935
  H       2.161094     -0.853369      1.418824
  H      -1.254237     -1.396908      3.977200
  H      -6.726918     -4.504113      5.044853
  H      -6.556499     -4.117809      2.097847
  H      -8.197224     -3.933000      2.720055
  H      -5.596297     -1.296383      4.793127
  H      -7.515017     -6.265472      6.355698
  H      -9.306172     -7.944481      6.732566
  H     -10.791491     -8.648146      4.829991
  H      -8.695032     -5.980997      2.202387
  H      -2.945175     -3.081820      6.245976
  H      -2.103816     -6.235932      7.828684
  H      -1.716554     -4.595130      8.374431
  H      -3.276798     -3.756220      9.626581
  H      -0.329110     -3.598068      4.319876
  H       2.151690     -3.444473      4.082864
  H       3.639031     -4.495471      5.817880
  H       0.179324     -5.834742      7.978006
  N      -2.484725     -3.699133      5.573199
87
Coordinates from ORCA-job /scratch/magstr/orcajob__5668028-Fddx/orca E -7479.758219163250
  N      -2.924713     -4.075132      2.622614
  C      -2.369709     -4.984405      1.631291
  C      -2.041274     -6.308653      2.288971
  N      -3.177503     -6.713371      3.164068
  C      -4.338300     -7.155593      2.348787
  C      -5.596957     -6.936270      3.145119
  N      -5.507770     -5.626289      3.774292
  Mo     -3.714161     -4.834415      4.317167
  N      -2.241797     -5.798562      5.239028
  C      -1.837211     -7.164938      5.146378
  C      -2.778762     -7.778997      4.122760
  H      -1.942796     -7.683263      6.119529
  H      -0.773825     -7.256620      4.855394
  H      -3.694543     -8.127966      4.614939
  H      -2.327253     -8.622221      3.575262
  H      -6.459748     -6.995726      2.463041
  H      -5.756349     -7.735017      3.897801
  H      -4.367747     -6.532092      1.446750
  H      -4.201548     -8.206566      2.042990
  H      -1.438559     -4.584245      1.197176
  H      -3.068669     -5.129741      0.782865
  H      -1.156900     -6.188604      2.925276
  H      -1.842310     -7.097814      1.544671
  C      -2.908504     -2.660274      2.261350
  C      -3.933978     -2.378907      1.096456
  C      -3.894281     -0.990844      0.561147
  S      -3.410398     -0.576859     -0.953100
  C      -4.246034      0.134271      1.487386
  O      -4.454536     -0.012194      2.680366
  C      -1.510584     -2.145034      1.966106
  C      -0.879319     -2.283768      0.720458
  C       0.420004     -1.811845      0.525647
  C       1.116895     -1.191879      1.564191
  C       0.469812     -1.049196      2.785521
  F       1.126594     -0.440511      3.808827
  C      -0.822834     -1.506659      3.005816
  C      -6.818589     -4.984910      4.058182
  C      -7.122685     -3.904154      2.991516
  C      -6.799165     -2.500180      3.450082
  S      -7.747727     -1.197661      3.008362
  C      -5.677603     -2.271496      4.297300
  O      -4.767227     -3.134953      4.555746
  C      -7.947067     -5.989802      4.250225
  C      -8.147626     -6.549678      5.519547
  C      -9.154361     -7.491486      5.735611
  C      -9.982575     -7.901545      4.688712
  C      -9.770350     -7.336588      3.437919
  F     -10.564136     -7.719559      2.400480
  C      -8.779058     -6.393432      3.197176
  C      -1.779012     -4.839143      6.202586
  C      -2.292978     -5.167417      7.645310
  C      -3.738519     -4.846145      7.818723
  S      -4.894476     -5.294936      6.692384
  C      -4.121359     -4.050346      8.990087
  O      -5.258232     -3.686745      9.280934
  C      -0.250840     -4.728648      6.159072
  C       0.328726     -4.075226      5.064138
  C       1.713487     -3.997993      4.931581
  C       2.553002     -4.588371      5.881205
  C       1.959111     -5.247079      6.948844
  F       2.755164     -5.837388      7.883321
  C       0.580150     -5.333463      7.108842
  H      -3.265418     -2.105419      3.132146
  H      -4.927353     -2.556789      1.535240
  H      -3.777405     -3.085557      0.273489
  H      -4.258844      1.133494      1.000296
  H      -1.412723     -2.730785     -0.118461
  H       0.896449     -1.921412     -0.449636
  H       2.130441     -0.814158      1.434029
  H      -1.286069     -1.378479      3.984942
  H      -6.724680     -4.477093      5.028727
  H      -6.551985     -4.129778      2.072661
  H      -8.181660     -3.911741      2.707299
  H      -5.571870     -1.280707      4.756976
  H      -7.516029     -6.228755      6.349384
  H      -9.303865     -7.906688      6.732642
  H     -10.778415     -8.632015      4.831948
  H      -8.675706     -5.988302      2.190549
  H      -2.926578     -3.091865      6.262664
  H      -2.093915     -6.235958      7.844446
  H      -1.703045     -4.592202      8.376390
  H      -3.249992     -3.736157      9.620314
  H      -0.329407     -3.618038      4.328224
  H       2.150154     -3.470922      4.081957
  H       3.637934     -4.541929      5.802470
  H       0.185890     -5.867185      7.972549
  N      -2.471180     -3.711444      5.585169
