72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.405406654633
  N      -3.251585     -4.029820      1.616689
  C      -2.834700     -4.900844      0.518348
  C      -2.547142     -6.257972      1.128703
  N      -3.617405     -6.527087      2.105550
  C      -4.832727     -6.947976      1.386103
  C      -5.991826     -6.805079      2.352027
  N      -5.794661     -5.538294      3.055739
  Mo     -4.060122     -4.591878      3.349837
  N      -2.788981     -5.715880      4.395984
  C      -2.221542     -7.004577      4.001831
  C      -3.187695     -7.612779      3.004839
  H      -2.107455     -7.657673      4.874238
  H      -1.229441     -6.872344      3.551215
  H      -4.050807     -8.011829      3.542870
  H      -2.719967     -8.422456      2.433834
  H      -6.944039     -6.800828      1.809930
  H      -6.012903     -7.643447      3.060278
  H      -5.001212     -6.292707      0.528299
  H      -4.730832     -7.979173      1.030136
  H      -1.938529     -4.502266      0.029771
  H      -3.624415     -4.975446     -0.240314
  H      -1.581180     -6.221890      1.637696
  H      -2.516989     -7.043685      0.365665
  C      -3.188765     -2.687657      1.269725
  C      -3.453826     -2.268868     -0.046732
  C      -3.430674     -0.942657     -0.414405
  C      -3.103184      0.015112      0.537247
  F      -3.099068      1.312557      0.187959
  C      -2.801872     -0.335070      1.831141
  C      -2.830580     -1.679968      2.218780
  C      -2.451739     -2.096358      3.546971
  O      -2.839856     -3.245234      3.958868
  C      -1.595609     -1.355781      4.414296
  F      -1.470563     -1.956781      5.629429
  S      -0.721881      0.012789      4.161017
  C      -6.949779     -5.106684      3.689641
  C      -7.874704     -6.028186      4.214695
  C      -9.010546     -5.630086      4.882103
  C      -9.273336     -4.272365      5.016860
  F     -10.369341     -3.879277      5.687299
  C      -8.427380     -3.324681      4.494008
  C      -7.266203     -3.717740      3.818034
  C      -6.394864     -2.758943      3.184959
  O      -5.194979     -3.113989      2.914630
  C      -6.797685     -1.461261      2.750129
  F      -5.749311     -0.753277      2.247899
  S      -8.277409     -0.749020      2.701270
  C      -2.211891     -5.226000      5.559274
  C      -0.855946     -5.462556      5.847937
  C      -0.247260     -4.959701      6.975602
  C      -1.003584     -4.222457      7.878077
  F      -0.408800     -3.711872      8.969361
  C      -2.341348     -3.988335      7.668650
  C      -2.968205     -4.486419      6.520737
  C      -4.384371     -4.325528      6.294913
  O      -4.827101     -4.450730      5.100095
  C      -5.350723     -4.124297      7.324079
  F      -6.599589     -3.947944      6.811800
  S      -5.205237     -4.138753      8.960898
  H      -3.748818     -2.984389     -0.795781
  H      -3.681266     -0.637721     -1.418046
  H      -2.571855      0.436126      2.546016
  H      -7.678392     -7.085842      4.162254
  H      -9.683107     -6.352061      5.317386
  H      -8.653192     -2.281351      4.632941
  H      -0.236434     -5.996790      5.147226
  H       0.805068     -5.111731      7.156022
  H      -2.891362     -3.396902      8.380359
  N      -4.667369     -6.304783      4.460741
  H      -5.459920     -6.787170      4.039402
  H      -4.950958     -6.077010      5.412611
  H      -3.928317     -7.001018      4.546881
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.466001483124
  N      -3.257823     -4.046631      1.626881
  C      -2.841435     -4.909550      0.522574
  C      -2.551220     -6.266835      1.119523
  N      -3.619584     -6.544099      2.096138
  C      -4.845361     -6.946200      1.365758
  C      -6.028520     -6.808947      2.303884
  N      -5.845623     -5.544827      3.033524
  Mo     -4.071340     -4.617087      3.371037
  N      -2.753529     -5.730797      4.416005
  C      -2.190084     -7.024604      3.984844
  C      -3.168853     -7.643566      2.980742
  H      -2.051180     -7.687629      4.849140
  H      -1.208606     -6.878275      3.512885
  H      -4.021180     -8.066474      3.513704
  H      -2.696476     -8.440222      2.392582
  H      -6.967109     -6.792251      1.738283
  H      -6.070313     -7.665238      2.996439
  H      -5.000394     -6.272831      0.518625
  H      -4.741365     -7.973248      0.992965
  H      -1.944824     -4.507513      0.035616
  H      -3.633115     -4.978141     -0.236919
  H      -1.583899     -6.237729      1.628917
  H      -2.523039     -7.046718      0.348072
  C      -3.190435     -2.700040      1.290684
  C      -3.454565     -2.273805     -0.025375
  C      -3.425277     -0.943065     -0.386220
  C      -3.092431      0.008500      0.573465
  F      -3.083041      1.309062      0.230570
  C      -2.791275     -0.349601      1.867327
  C      -2.824628     -1.698153      2.251321
  C      -2.443854     -2.118758      3.583597
  O      -2.836455     -3.273097      4.001928
  C      -1.580942     -1.381197      4.458085
  F      -1.463647     -1.991185      5.670521
  S      -0.699481     -0.017719      4.212421
  C      -7.005247     -5.114797      3.648333
  C      -7.948744     -6.046142      4.136139
  C      -9.098021     -5.656601      4.788568
  C      -9.358808     -4.297672      4.948576
  F     -10.468816     -3.916051      5.605391
  C      -8.498494     -3.341402      4.464356
  C      -7.322584     -3.724552      3.802022
  C      -6.435124     -2.766164      3.202606
  O      -5.229752     -3.133136      2.941316
  C      -6.814309     -1.451789      2.772399
  F      -5.743097     -0.757257      2.298394
  S      -8.279063     -0.716270      2.701188
  C      -2.167572     -5.213734      5.569687
  C      -0.805547     -5.445838      5.847601
  C      -0.180436     -4.919736      6.959081
  C      -0.925206     -4.158599      7.853745
  F      -0.313783     -3.623917      8.926883
  C      -2.265985     -3.920828      7.655600
  C      -2.917464     -4.440834      6.527614
  C      -4.343055     -4.251291      6.334171
  O      -4.830280     -4.402237      5.145326
  C      -5.285154     -4.001537      7.381249
  F      -6.541714     -3.813340      6.882630
  S      -5.109447     -3.974986      9.015464
  H      -3.753237     -2.987748     -0.779704
  H      -3.675714     -0.630145     -1.391545
  H      -2.556887      0.419894      2.587308
  H      -7.755481     -7.107100      4.064095
  H      -9.784599     -6.387764      5.194780
  H      -8.723965     -2.297467      4.620690
  H      -0.194288     -5.999518      5.149043
  H       0.877207     -5.071598      7.131192
  H      -2.802645     -3.305762      8.362221
  N      -4.699921     -6.384397      4.526874
  H      -5.489923     -6.858719      4.118175
  H      -4.982094     -6.158303      5.476860
  H      -3.979137     -7.088784      4.626655
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.524623316212
  N      -3.254232     -4.055143      1.630090
  C      -2.835480     -4.912941      0.522445
  C      -2.541855     -6.269157      1.110246
  N      -3.609923     -6.558172      2.088093
  C      -4.844990     -6.951054      1.350766
  C      -6.054947     -6.823888      2.265578
  N      -5.901795     -5.556632      3.017163
  Mo     -4.074895     -4.638795      3.386724
  N      -2.710711     -5.742742      4.437069
  C      -2.152833     -7.037159      3.971123
  C      -3.138424     -7.666966      2.960846
  H      -1.992939     -7.710040      4.826405
  H      -1.180632     -6.876597      3.482061
  H      -3.980101     -8.112838      3.486457
  H      -2.659550     -8.450578      2.358427
  H      -6.980189     -6.802931      1.677463
  H      -6.111661     -7.694193      2.941959
  H      -4.990565     -6.264020      0.511711
  H      -4.734084     -7.974586      0.966055
  H      -1.938962     -4.506208      0.037258
  H      -3.627641     -4.979136     -0.239076
  H      -1.574318     -6.242952      1.621126
  H      -2.512553     -7.045113      0.332344
  C      -3.187570     -2.703614      1.301502
  C      -3.452651     -2.275006     -0.016141
  C      -3.425448     -0.940305     -0.374439
  C      -3.093521      0.010122      0.590355
  F      -3.086970      1.312770      0.250030
  C      -2.791359     -0.349847      1.885116
  C      -2.821746     -1.702239      2.269058
  C      -2.438511     -2.118141      3.604265
  O      -2.828123     -3.280657      4.036491
  C      -1.572090     -1.366291      4.476002
  F      -1.452329     -1.968917      5.692308
  S      -0.698271     -0.002412      4.217077
  C      -7.072861     -5.116951      3.614407
  C      -8.034644     -6.048849      4.077037
  C      -9.192021     -5.654960      4.718070
  C      -9.443013     -4.291371      4.892535
  F     -10.560968     -3.910584      5.539393
  C      -8.567893     -3.334921      4.434715
  C      -7.381944     -3.720899      3.782661
  C      -6.475644     -2.769820      3.207972
  O      -5.264265     -3.147495      2.956575
  C      -6.834857     -1.437344      2.779352
  F      -5.744403     -0.756124      2.329432
  S      -8.287268     -0.687663      2.692538
  C      -2.120859     -5.212843      5.581653
  C      -0.754560     -5.445052      5.850007
  C      -0.116460     -4.909681      6.953356
  C      -0.854278     -4.136272      7.846474
  F      -0.230513     -3.590661      8.909798
  C      -2.197997     -3.894077      7.657861
  C      -2.869943     -4.422815      6.540714
  C      -4.305078     -4.212316      6.369119
  O      -4.834985     -4.376144      5.186191
  C      -5.232138     -3.933391      7.430833
  F      -6.494215     -3.737119      6.939094
  S      -5.038198     -3.885442      9.061834
  H      -3.750620     -2.991441     -0.773095
  H      -3.677418     -0.624123     -1.382148
  H      -2.557764      0.421171      2.608456
  H      -7.848889     -7.114195      3.994612
  H      -9.893646     -6.387148      5.106388
  H      -8.787671     -2.288102      4.602708
  H      -0.151239     -6.009617      5.147496
  H       0.945782     -5.063052      7.118437
  H      -2.724557     -3.265939      8.365015
  N      -4.734831     -6.457243      4.606644
  H      -5.533296     -6.968958      4.234927
  H      -5.010483     -6.199150      5.552100
  H      -4.023775     -7.167620      4.727406
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.564049293287
  N      -3.252274     -4.055460      1.635461
  C      -2.832723     -4.912224      0.526609
  C      -2.538073     -6.266776      1.109002
  N      -3.605856     -6.565907      2.088252
  C      -4.844759     -6.950888      1.345783
  C      -6.072852     -6.829720      2.238114
  N      -5.952453     -5.566011      3.000986
  Mo     -4.081622     -4.657902      3.402412
  N      -2.675752     -5.750799      4.455866
  C      -2.127138     -7.040263      3.964548
  C      -3.115958     -7.674437      2.953913
  H      -1.950350     -7.721194      4.811280
  H      -1.162452     -6.870256      3.461815
  H      -3.952695     -8.139187      3.471843
  H      -2.629790     -8.447078      2.341696
  H      -6.985160     -6.807670      1.628869
  H      -6.141261     -7.710392      2.902591
  H      -4.979273     -6.254449      0.511634
  H      -4.727970     -7.971914      0.953068
  H      -1.935854     -4.502665      0.042645
  H      -3.624698     -4.976883     -0.237094
  H      -1.571202     -6.242123      1.622166
  H      -2.507666     -7.042109      0.328390
  C      -3.184427     -2.701470      1.313504
  C      -3.447194     -2.274549     -0.007151
  C      -3.420434     -0.938816     -0.366988
  C      -3.091709      0.012190      0.600572
  F      -3.087045      1.315709      0.259337
  C      -2.792028     -0.345992      1.896583
  C      -2.820580     -1.700362      2.283519
  C      -2.439146     -2.110100      3.618335
  O      -2.824535     -3.275858      4.065654
  C      -1.570777     -1.347559      4.489132
  F      -1.454885     -1.945585      5.708000
  S      -0.699011      0.013576      4.222681
  C      -7.124427     -5.125243      3.579258
  C      -8.099632     -6.062535      4.011115
  C      -9.264294     -5.671850      4.641742
  C      -9.509597     -4.306601      4.837982
  F     -10.636373     -3.934521      5.476937
  C      -8.624644     -3.345423      4.411386
  C      -7.428663     -3.725764      3.767080
  C      -6.510617     -2.775221      3.218184
  O      -5.298239     -3.154880      2.971303
  C      -6.855518     -1.425866      2.796622
  F      -5.749921     -0.754561      2.371716
  S      -8.298037     -0.669210      2.700636
  C      -2.082508     -5.216775      5.588232
  C      -0.715823     -5.461442      5.850039
  C      -0.063973     -4.923912      6.946160
  C      -0.790993     -4.132257      7.834491
  F      -0.154655     -3.581321      8.889534
  C      -2.132970     -3.873996      7.650608
  C      -2.824450     -4.405045      6.543615
  C      -4.259136     -4.160695      6.391330
  O      -4.836948     -4.334657      5.225236
  C      -5.167432     -3.840999      7.465236
  F      -6.431331     -3.626399      6.978747
  S      -4.954378     -3.769176      9.090441
  H      -3.742647     -2.995429     -0.764049
  H      -3.671350     -0.622695     -1.377643
  H      -2.560983      0.427564      2.621013
  H      -7.916600     -7.129531      3.911047
  H      -9.977615     -6.408025      5.007803
  H      -8.842707     -2.298625      4.595352
  H      -0.125686     -6.041839      5.145367
  H       0.999749     -5.088098      7.107493
  H      -2.646299     -3.228775      8.355539
  N      -4.784073     -6.532062      4.679788
  H      -5.591155     -7.061979      4.333675
  H      -5.055767     -6.239152      5.618508
  H      -4.079995     -7.252473      4.819973
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.590417193923
  N      -3.252405     -4.049593      1.640388
  C      -2.833594     -4.907298      0.531446
  C      -2.535460     -6.259890      1.109730
  N      -3.601402     -6.570510      2.091181
  C      -4.840557     -6.950032      1.344800
  C      -6.081043     -6.832154      2.216557
  N      -5.992488     -5.573601      2.984290
  Mo     -4.086101     -4.675290      3.416533
  N      -2.647857     -5.756930      4.470300
  C      -2.107722     -7.039466      3.960522
  C      -3.093944     -7.674418      2.951079
  H      -1.917679     -7.728414      4.798425
  H      -1.147809     -6.861950      3.449297
  H      -3.927315     -8.157172      3.458592
  H      -2.598489     -8.436531      2.331619
  H      -6.980541     -6.812121      1.586864
  H      -6.159854     -7.720420      2.871673
  H      -4.963444     -6.247328      0.513405
  H      -4.719031     -7.968913      0.945872
  H      -1.938037     -4.494302      0.046686
  H      -3.625938     -4.972856     -0.233082
  H      -1.568949     -6.234716      1.623900
  H      -2.503794     -7.035817      0.328462
  C      -3.185946     -2.696062      1.322458
  C      -3.447751     -2.273257     -0.001659
  C      -3.423608     -0.938448     -0.365254
  C      -3.099223      0.015296      0.602669
  F      -3.099095      1.318935      0.258138
  C      -2.800791     -0.338398      1.899258
  C      -2.825076     -1.693776      2.290846
  C      -2.444193     -2.096858      3.622603
  O      -2.822574     -3.260918      4.085327
  C      -1.573160     -1.323412      4.490621
  F      -1.459459     -1.914883      5.712403
  S      -0.703256      0.034189      4.215051
  C      -7.163313     -5.134126      3.543119
  C      -8.153388     -6.074998      3.942950
  C      -9.323637     -5.687455      4.563582
  C      -9.561805     -4.322575      4.784094
  F     -10.696373     -3.958715      5.416050
  C      -8.666666     -3.358610      4.389650
  C      -7.462496     -3.733186      3.752419
  C      -6.535064     -2.781901      3.228439
  O      -5.325031     -3.158342      2.982023
  C      -6.870626     -1.417216      2.818204
  F      -5.754196     -0.751822      2.417545
  S      -8.306533     -0.658548      2.719299
  C      -2.051547     -5.226041      5.592694
  C      -0.686635     -5.490500      5.853278
  C      -0.023942     -4.958408      6.945551
  C      -0.739673     -4.148841      7.828729
  F      -0.092982     -3.599495      8.879373
  C      -2.076471     -3.868874      7.644886
  C      -2.783759     -4.395318      6.543654
  C      -4.210903     -4.115318      6.403567
  O      -4.830823     -4.293454      5.257906
  C      -5.102914     -3.755206      7.487271
  F      -6.364640     -3.517557      7.003617
  S      -4.877666     -3.665107      9.106579
  H      -3.739858     -2.999629     -0.756189
  H      -3.674556     -0.624980     -1.378215
  H      -2.573275      0.438523      2.622741
  H      -7.973879     -7.141785      3.823195
  H     -10.048443     -6.425901      4.906100
  H      -8.881627     -2.312942      4.590321
  H      -0.110521     -6.086032      5.147837
  H       1.038611     -5.138416      7.106690
  H      -2.576208     -3.208189      8.346930
  N      -4.830293     -6.594630      4.768434
  H      -5.643940     -7.136333      4.452260
  H      -5.094426     -6.255559      5.695993
  H      -4.132204     -7.319784      4.932954
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.608432771899
  N      -3.253022     -4.037288      1.642422
  C      -2.837153     -4.898733      0.534400
  C      -2.534417     -6.249462      1.110858
  N      -3.597700     -6.571816      2.095351
  C      -4.833965     -6.951736      1.346637
  C      -6.080861     -6.835988      2.202758
  N      -6.020707     -5.581306      2.966679
  Mo     -4.087973     -4.691083      3.425604
  N      -2.626610     -5.759120      4.477889
  C      -2.093783     -7.034464      3.959055
  C      -3.076626     -7.666948      2.955492
  H      -1.895099     -7.729369      4.790216
  H      -1.135494     -6.854679      3.443685
  H      -3.909776     -8.162093      3.454762
  H      -2.572634     -8.422371      2.333296
  H      -6.969490     -6.824327      1.555689
  H      -6.166432     -7.726732      2.854726
  H      -4.946838     -6.248140      0.514071
  H      -4.708034     -7.969773      0.945595
  H      -1.943777     -4.483184      0.046904
  H      -3.630122     -4.967000     -0.230063
  H      -1.568026     -6.221605      1.625308
  H      -2.500916     -7.027676      0.331275
  C      -3.188864     -2.685863      1.325922
  C      -3.449508     -2.266987     -0.001820
  C      -3.427915     -0.933813     -0.369317
  C      -3.108334      0.023610      0.598058
  F      -3.113606      1.327041      0.249394
  C      -2.811066     -0.325038      1.894828
  C      -2.830670     -1.681211      2.290707
  C      -2.449770     -2.080642      3.618162
  O      -2.821221     -3.239187      4.092527
  C      -1.573970     -1.300740      4.485527
  F      -1.464197     -1.888661      5.708914
  S      -0.700808      0.050682      4.204361
  C      -7.191097     -5.144778      3.509879
  C      -8.196037     -6.087475      3.878419
  C      -9.369483     -5.703088      4.492746
  C      -9.598934     -4.340403      4.740768
  F     -10.738553     -3.983957      5.369790
  C      -8.693945     -3.375237      4.376637
  C      -7.484809     -3.744065      3.742344
  C      -6.550815     -2.789863      3.238511
  O      -5.344186     -3.157713      2.986593
  C      -6.884410     -1.411257      2.843378
  F      -5.762662     -0.746306      2.463557
  S      -8.317722     -0.655108      2.747672
  C      -2.028371     -5.234443      5.594782
  C      -0.667137     -5.524026      5.860095
  C       0.003155     -5.002379      6.951512
  C      -0.701065     -4.174698      7.828878
  F      -0.046127     -3.631961      8.878294
  C      -2.030252     -3.869440      7.640703
  C      -2.749646     -4.386923      6.541101
  C      -4.165485     -4.072892      6.405951
  O      -4.817659     -4.251400      5.279610
  C      -5.044024     -3.674202      7.497366
  F      -6.300437     -3.410238      7.014938
  S      -4.812566     -3.570635      9.111934
  H      -3.738137     -2.998308     -0.753470
  H      -3.679001     -0.623616     -1.383971
  H      -2.587549      0.455024      2.616779
  H      -8.020834     -7.152760      3.736400
  H     -10.104753     -6.442531      4.812422
  H      -8.904204     -2.331708      4.595421
  H      -0.104450     -6.134206      5.155827
  H       1.062347     -5.201821      7.115899
  H      -2.516892     -3.194795      8.339253
  N      -4.877683     -6.657622      4.853583
  H      -5.698830     -7.204312      4.562243
  H      -5.133408     -6.274222      5.766985
  H      -4.184241     -7.385522      5.041829
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.621260810326
  N      -3.253883     -4.020637      1.641309
  C      -2.842891     -4.887209      0.534859
  C      -2.533494     -6.235728      1.110508
  N      -3.593472     -6.569867      2.097802
  C      -4.824779     -6.954926      1.347332
  C      -6.073712     -6.841390      2.193399
  N      -6.035313     -5.588338      2.948228
  Mo     -4.086331     -4.704166      3.429687
  N      -2.613237     -5.758469      4.478745
  C      -2.084571     -7.028030      3.956931
  C      -3.062602     -7.655995      2.959720
  H      -1.881932     -7.728021      4.783000
  H      -1.124634     -6.848979      3.442661
  H      -3.897037     -8.159357      3.451630
  H      -2.551100     -8.406856      2.336670
  H      -6.954075     -6.842729      1.533130
  H      -6.163055     -7.730728      2.846923
  H      -4.929923     -6.254151      0.511111
  H      -4.694750     -7.972915      0.946565
  H      -1.952636     -4.469747      0.042677
  H      -3.637136     -4.959600     -0.228405
  H      -1.566873     -6.203859      1.624576
  H      -2.497492     -7.016512      0.333456
  C      -3.193409     -2.672780      1.322781
  C      -3.453407     -2.257912     -0.008318
  C      -3.434530     -0.926571     -0.379651
  C      -3.119397      0.035565      0.585959
  F      -3.130714      1.338303      0.232262
  C      -2.822019     -0.307639      1.882738
  C      -2.836804     -1.664160      2.281991
  C      -2.453501     -2.062100      3.604695
  O      -2.818507     -3.212728      4.087326
  C      -1.570919     -1.276122      4.469659
  F      -1.463115     -1.858340      5.695389
  S      -0.694456      0.068169      4.178441
  C      -7.206738     -5.155759      3.480699
  C      -8.225257     -6.098844      3.818519
  C      -9.399931     -5.718365      4.431001
  C      -9.619565     -4.359825      4.710061
  F     -10.761269     -4.010355      5.340725
  C      -8.705286     -3.394292      4.373853
  C      -7.494569     -3.757148      3.737732
  C      -6.557405     -2.797694      3.248576
  O      -5.354289     -3.152366      2.985059
  C      -6.896030     -1.407253      2.871887
  F      -5.773794     -0.737369      2.509029
  S      -8.330341     -0.656978      2.783795
  C      -2.014870     -5.242590      5.596236
  C      -0.659567     -5.561060      5.871009
  C       0.014867     -5.054943      6.965344
  C      -0.678030     -4.211081      7.837936
  F      -0.017227     -3.680567      8.889871
  C      -1.997885     -3.878451      7.642072
  C      -2.724954     -4.382301      6.539362
  C      -4.127935     -4.037768      6.402061
  O      -4.799045     -4.212706      5.289570
  C      -4.996957     -3.605023      7.497835
  F      -6.244394     -3.311585      7.012953
  S      -4.766564     -3.494534      9.109945
  H      -3.739033     -2.993689     -0.756818
  H      -3.686462     -0.620056     -1.395437
  H      -2.601718      0.475216      2.602908
  H      -8.055054     -7.161375      3.651501
  H     -10.144377     -6.458231      4.728585
  H      -8.909691     -2.353886      4.612420
  H      -0.108461     -6.183809      5.168826
  H       1.068896     -5.276298      7.135697
  H      -2.472930     -3.192758      8.337804
  N      -4.923077     -6.710509      4.945705
  H      -5.751700     -7.257610      4.680261
  H      -5.168513     -6.280804      5.841602
  H      -4.234423     -7.437399      5.160555
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.630978980053
  N      -3.253385     -4.000850      1.636583
  C      -2.848107     -4.873406      0.532025
  C      -2.531753     -6.219824      1.107749
  N      -3.589481     -6.565231      2.096357
  C      -4.814460     -6.960826      1.344878
  C      -6.061488     -6.850760      2.188066
  N      -6.038377     -5.595464      2.928651
  Mo     -4.082629     -4.715062      3.427003
  N      -2.608360     -5.754812      4.473215
  C      -2.081095     -7.021307      3.954110
  C      -3.054801     -7.643653      2.962524
  H      -1.879585     -7.724503      4.777826
  H      -1.116760     -6.846243      3.445315
  H      -3.892361     -8.149440      3.449212
  H      -2.538453     -8.393273      2.340613
  H      -6.937700     -6.870394      1.520835
  H      -6.149133     -7.734865      2.849427
  H      -4.916220     -6.266767      0.502553
  H      -4.679259     -7.979746      0.947495
  H      -1.960731     -4.455414      0.034531
  H      -3.643561     -4.949940     -0.229918
  H      -1.565279     -6.183456      1.622243
  H      -2.491742     -7.002920      0.333218
  C      -3.196258     -2.656669      1.314841
  C      -3.454700     -2.244483     -0.019074
  C      -3.437853     -0.914483     -0.392644
  C      -3.127407      0.052003      0.571421
  F      -3.144841      1.353949      0.213300
  C      -2.829700     -0.286784      1.868306
  C      -2.839933     -1.643620      2.268955
  C      -2.452769     -2.044050      3.587497
  O      -2.813688     -3.186329      4.073073
  C      -1.561372     -1.257189      4.452633
  F      -1.458464     -1.837964      5.678985
  S      -0.675606      0.076825      4.154344
  C      -7.211176     -5.167537      3.457279
  C      -8.239758     -6.110330      3.769101
  C      -9.412888     -5.734792      4.386764
  C      -9.622089     -4.381953      4.698744
  F     -10.761549     -4.039463      5.338211
  C      -8.700792     -3.416030      4.384326
  C      -7.492902     -3.772474      3.739042
  C      -6.557688     -2.805479      3.256776
  O      -5.357827     -3.142695      2.975604
  C      -6.908440     -1.405584      2.900936
  F      -5.790267     -0.725614      2.550320
  S      -8.346988     -0.665037      2.824422
  C      -2.012150     -5.247611      5.595812
  C      -0.664722     -5.596099      5.883010
  C       0.011822     -5.106039      6.981582
  C      -0.669367     -4.245792      7.848849
  F      -0.003999     -3.728803      8.904329
  C      -1.979079     -3.885712      7.643232
  C      -2.710791     -4.375911      6.535707
  C      -4.101413     -4.005633      6.390931
  O      -4.779043     -4.176206      5.285809
  C      -4.965728     -3.542119      7.485999
  F      -6.200512     -3.218538      6.992234
  S      -4.744558     -3.427781      9.097915
  H      -3.737694     -2.983344     -0.765494
  H      -3.690425     -0.610662     -1.409159
  H      -2.612467      0.497913      2.587416
  H      -8.074711     -7.169043      3.576063
  H     -10.164010     -6.475167      4.666130
  H      -8.898579     -2.379476      4.643894
  H      -0.123287     -6.230760      5.184455
  H       1.059603     -5.350047      7.159455
  H      -2.443867     -3.189828      8.335603
  N      -4.971488     -6.761996      5.034556
  H      -5.808757     -7.305336      4.791259
  H      -5.206631     -6.290060      5.911482
  H      -4.287762     -7.486600      5.275784
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.638672053345
  N      -3.251670     -3.979811      1.628197
  C      -2.852583     -4.858071      0.525437
  C      -2.527836     -6.202089      1.101421
  N      -3.584068     -6.557582      2.089461
  C      -4.802355     -6.966021      1.337338
  C      -6.044108     -6.860486      2.184378
  N      -6.029239     -5.600492      2.909435
  Mo     -4.076236     -4.722251      3.418456
  N      -2.611095     -5.748875      4.462866
  C      -2.082041     -7.014987      3.949218
  C      -3.050700     -7.631629      2.959604
  H      -1.886581     -7.720196      4.772570
  H      -1.111288     -6.844802      3.450319
  H      -3.892229     -8.135721      3.442147
  H      -2.531848     -8.381738      2.339222
  H      -6.920594     -6.900113      1.517086
  H      -6.124627     -7.736807      2.856640
  H      -4.904685     -6.280137      0.488389
  H      -4.661564     -7.986185      0.944626
  H      -1.968393     -4.440224      0.021641
  H      -3.649924     -4.939001     -0.234329
  H      -1.561782     -6.161156      1.616862
  H      -2.482670     -6.986459      0.328523
  C      -3.198582     -2.639423      1.301553
  C      -3.455707     -2.230300     -0.034640
  C      -3.440957     -0.901347     -0.410212
  C      -3.134561      0.069729      0.551416
  F      -3.157525      1.370475      0.188465
  C      -2.835414     -0.264702      1.848705
  C      -2.841797     -1.621185      2.249955
  C      -2.448115     -2.024560      3.564711
  O      -2.805638     -3.159545      4.051538
  C      -1.547247     -1.234469      4.425853
  F      -1.446679     -1.808589      5.654889
  S      -0.656332      0.090333      4.112570
  C      -7.202962     -5.177860      3.441164
  C      -8.238138     -6.119903      3.732655
  C      -9.407078     -5.750197      4.362145
  C      -9.605315     -4.404357      4.707417
  F     -10.738337     -4.068896      5.362246
  C      -8.679564     -3.437695      4.407776
  C      -7.478687     -3.787418      3.746660
  C      -6.551069     -2.811070      3.263671
  O      -5.354763     -3.128045      2.959807
  C      -6.919237     -1.404757      2.929465
  F      -5.808481     -0.710936      2.586686
  S      -8.364382     -0.677325      2.866728
  C      -2.020058     -5.252253      5.595497
  C      -0.682671     -5.630685      5.898046
  C      -0.007974     -5.159366      7.004711
  C      -0.679479     -4.286525      7.867963
  F      -0.013349     -3.786824      8.930788
  C      -1.978448     -3.899663      7.649823
  C      -2.709034     -4.373219      6.533206
  C      -4.088043     -3.980562      6.375513
  O      -4.759583     -4.144405      5.269802
  C      -4.952437     -3.491927      7.464909
  F      -6.171347     -3.136526      6.957088
  S      -4.746457     -3.380355      9.078427
  H      -3.736466     -2.971802     -0.779249
  H      -3.694373     -0.600224     -1.427315
  H      -2.619505      0.521436      2.566831
  H      -8.079108     -7.174188      3.513606
  H     -10.162469     -6.491326      4.627592
  H      -8.870202     -2.405526      4.688614
  H      -0.147192     -6.274340      5.203770
  H       1.032465     -5.426141      7.192391
  H      -2.436558     -3.196954      8.339703
  N      -5.017729     -6.807595      5.124573
  H      -5.863503     -7.344989      4.903366
  H      -5.241902     -6.295896      5.981560
  H      -4.339181     -7.527860      5.392585
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.645013878592
  N      -3.247467     -3.959202      1.616611
  C      -2.853951     -4.842554      0.515329
  C      -2.521000     -6.184512      1.091837
  N      -3.577568     -6.548715      2.076843
  C      -4.789824     -6.970959      1.324979
  C      -6.023017     -6.870055      2.182524
  N      -6.010362     -5.603187      2.891199
  Mo     -4.068771     -4.726739      3.403517
  N      -2.621092     -5.741755      4.448344
  C      -2.087719     -7.009757      3.942706
  C      -3.050760     -7.621468      2.951887
  H      -1.903181     -7.714934      4.768326
  H      -1.109457     -6.845168      3.456799
  H      -3.897423     -8.119110      3.433478
  H      -2.532141     -8.374581      2.334286
  H      -6.904497     -6.930355      1.522617
  H      -6.090329     -7.735882      2.869095
  H      -4.896753     -6.294237      0.469349
  H      -4.643359     -7.992748      0.938368
  H      -1.972565     -4.425600      0.005405
  H      -3.653151     -4.927443     -0.242174
  H      -1.556228     -6.139360      1.609860
  H      -2.468950     -6.968939      0.319401
  C      -3.197780     -2.621398      1.285836
  C      -3.453238     -2.214790     -0.052018
  C      -3.441397     -0.886348     -0.428489
  C      -3.140498      0.088650      0.531183
  F      -3.170335      1.388279      0.164601
  C      -2.839546     -0.242173      1.829133
  C      -2.840380     -1.598185      2.229962
  C      -2.438968     -2.006363      3.541938
  O      -2.795278     -3.136020      4.026787
  C      -1.527723     -1.219410      4.402036
  F      -1.432777     -1.793604      5.631049
  S      -0.622517      0.091564      4.078965
  C      -7.183747     -5.186248      3.433272
  C      -8.221969     -6.127197      3.712669
  C      -9.383490     -5.763472      4.360782
  C      -9.569914     -4.425211      4.737428
  F     -10.691859     -4.096415      5.414246
  C      -8.642741     -3.457410      4.443498
  C      -7.453361     -3.800788      3.759869
  C      -6.539069     -2.814054      3.267622
  O      -5.347113     -3.109481      2.936989
  C      -6.928989     -1.404578      2.954017
  F      -5.828572     -0.693838      2.615104
  S      -8.382852     -0.694552      2.905833
  C      -2.037611     -5.255383      5.593683
  C      -0.710667     -5.659139      5.912013
  C      -0.039852     -5.203144      7.026952
  C      -0.703578     -4.319110      7.885061
  F      -0.039086     -3.833882      8.955045
  C      -1.992898     -3.909942      7.653607
  C      -2.719058     -4.370778      6.528312
  C      -4.089132     -3.961995      6.354629
  O      -4.743938     -4.119088      5.241639
  C      -4.959891     -3.453487      7.432093
  F      -6.160348     -3.069040      6.903651
  S      -4.778242     -3.349565      9.048815
  H      -3.731470     -2.958023     -0.795827
  H      -3.695591     -0.587290     -1.446019
  H      -2.626147      0.545031      2.546736
  H      -8.070613     -7.176984      3.469458
  H     -10.140652     -6.505571      4.618222
  H      -8.825467     -2.429657      4.744532
  H      -0.177349     -6.309891      5.223346
  H       0.993423     -5.489465      7.224883
  H      -2.447480     -3.201490      8.339843
  N      -5.066003     -6.854481      5.207945
  H      -5.920228     -7.384541      5.005673
  H      -5.280332     -6.307533      6.045192
  H      -4.393398     -7.569838      5.502145
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.650524349806
  N      -3.241602     -3.940228      1.600961
  C      -2.853147     -4.827706      0.500778
  C      -2.511548     -6.167512      1.078212
  N      -3.569402     -6.538240      2.058466
  C      -4.777289     -6.972397      1.307856
  C      -5.998646     -6.875563      2.181359
  N      -5.981544     -5.601447      2.876213
  Mo     -4.059824     -4.726979      3.383055
  N      -2.636193     -5.734083      4.430685
  C      -2.096507     -7.005004      3.933793
  C      -3.052966     -7.612122      2.938257
  H      -1.927297     -7.708795      4.763354
  H      -1.110254     -6.845564      3.463314
  H      -3.905460     -8.099187      3.421302
  H      -2.536988     -8.369890      2.324094
  H      -6.889315     -6.953505      1.535649
  H      -6.047962     -7.730159      2.882329
  H      -4.891760     -6.303662      0.447034
  H      -4.626540     -7.995718      0.927045
  H      -1.974824     -4.411785     -0.015637
  H      -3.654815     -4.916833     -0.253655
  H      -1.548559     -6.118231      1.599640
  H      -2.451700     -6.950930      0.305225
  C      -3.195327     -2.604089      1.265939
  C      -3.449428     -2.199987     -0.072930
  C      -3.439634     -0.871639     -0.450221
  C      -3.142234      0.106520      0.507147
  F      -3.176105      1.405052      0.137383
  C      -2.839098     -0.221515      1.805836
  C      -2.837157     -1.576508      2.205982
  C      -2.427257     -1.987442      3.515390
  O      -2.782718     -3.114003      3.998904
  C      -1.507966     -1.199557      4.369766
  F      -1.417887     -1.764556      5.603178
  S      -0.599364      0.103670      4.030173
  C      -7.152700     -5.190882      3.435949
  C      -8.189394     -6.131435      3.713330
  C      -9.340456     -5.774045      4.385733
  C      -9.515514     -4.443143      4.788885
  F     -10.622320     -4.120711      5.492668
  C      -8.591041     -3.473046      4.490334
  C      -7.417144     -3.810370      3.779060
  C      -6.521785     -2.812698      3.269129
  O      -5.335449     -3.086790      2.908844
  C      -6.936962     -1.403973      2.972674
  F      -5.849625     -0.674083      2.633243
  S      -8.401730     -0.716667      2.937310
  C      -2.063173     -5.259698      5.592037
  C      -0.747210     -5.683994      5.927583
  C      -0.085229     -5.243500      7.054435
  C      -0.746576     -4.354426      7.908595
  F      -0.089777     -3.884822      8.989639
  C      -2.027346     -3.927472      7.661479
  C      -2.741740     -4.374544      6.523751
  C      -4.104303     -3.953623      6.330443
  O      -4.732615     -4.101885      5.203550
  C      -4.985076     -3.432432      7.392015
  F      -6.165494     -3.017480      6.841751
  S      -4.829700     -3.342993      9.012311
  H      -3.725736     -2.944276     -0.816383
  H      -3.694098     -0.574317     -1.468184
  H      -2.625153      0.566239      2.523049
  H      -8.046756     -7.177192      3.449794
  H     -10.096218     -6.517878      4.641999
  H      -8.766040     -2.449259      4.808532
  H      -0.210535     -6.337794      5.245007
  H       0.940853     -5.546254      7.264571
  H      -2.484557     -3.217827      8.344908
  N      -5.112159     -6.901812      5.284567
  H      -5.974305     -7.423599      5.098977
  H      -5.317762     -6.324129      6.103072
  H      -4.446140     -7.612182      5.603996
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.655436503333
  N      -3.232969     -3.924185      1.583435
  C      -2.847730     -4.814775      0.484177
  C      -2.499499     -6.153024      1.063242
  N      -3.560475     -6.527881      2.037034
  C      -4.765952     -6.970386      1.288174
  C      -5.973293     -6.876010      2.180446
  N      -5.945440     -5.595220      2.865294
  Mo     -4.050766     -4.723747      3.358863
  N      -2.655404     -5.727372      4.412502
  C      -2.108099     -7.001163      3.924542
  C      -3.057930     -7.604078      2.922785
  H      -1.957077     -7.702040      4.759338
  H      -1.114235     -6.846241      3.469948
  H      -3.916964     -8.076238      3.410368
  H      -2.546920     -8.368553      2.313300
  H      -6.875987     -6.966108      1.553732
  H      -6.002330     -7.719664      2.894298
  H      -4.889200     -6.307495      0.424178
  H      -4.613103     -7.995088      0.912291
  H      -1.971853     -4.400051     -0.037596
  H      -3.651452     -4.907715     -0.267523
  H      -1.539214     -6.100141      1.589668
  H      -2.430988     -6.934667      0.289018
  C      -3.189540     -2.588206      1.245959
  C      -3.443360     -2.186234     -0.093166
  C      -3.438185     -0.857578     -0.470510
  C      -3.146585      0.122889      0.485608
  F      -3.187824      1.420781      0.114810
  C      -2.840434     -0.203027      1.784849
  C      -2.831616     -1.557272      2.183966
  C      -2.413320     -1.970576      3.492068
  O      -2.769476     -3.096125      3.972919
  C      -1.487069     -1.188621      4.344882
  F      -1.400720     -1.755922      5.577672
  S      -0.561161      0.099634      3.996301
  C      -7.113327     -5.190719      3.447164
  C      -8.144162     -6.131772      3.732204
  C      -9.283211     -5.780031      4.430720
  C      -9.448647     -4.454957      4.851856
  F     -10.538246     -4.137259      5.583329
  C      -8.530684     -3.481619      4.539155
  C      -7.374303     -3.814335      3.799422
  C      -6.500883     -2.806236      3.266002
  O      -5.321256     -3.061088      2.876510
  C      -6.942360     -1.401714      2.981763
  F      -5.869436     -0.651523      2.640653
  S      -8.419659     -0.742133      2.954263
  C      -2.093581     -5.263920      5.589762
  C      -0.786526     -5.700457      5.939161
  C      -0.133514     -5.269431      7.075966
  C      -0.795337     -4.377553      7.925382
  F      -0.147492     -3.917374      9.015266
  C      -2.070727     -3.940338      7.664618
  C      -2.772547     -4.380217      6.517460
  C      -4.131242     -3.954776      6.304172
  O      -4.726518     -4.094516      5.159154
  C      -5.028427     -3.430131      7.345284
  F      -6.189484     -2.992637      6.770406
  S      -4.909481     -3.364528      8.970068
  H      -3.717160     -2.931116     -0.836932
  H      -3.693678     -0.561670     -1.488606
  H      -2.629003      0.585351      2.501976
  H      -8.010063     -7.174824      3.454907
  H     -10.034757     -6.526193      4.692210
  H      -8.699120     -2.460496      4.868964
  H      -0.243475     -6.354997      5.262739
  H       0.887196     -5.582558      7.296406
  H      -2.533239     -3.230625      8.344252
  N      -5.159725     -6.952425      5.354485
  H      -6.029019     -7.466390      5.183776
  H      -5.358217     -6.348441      6.155768
  H      -4.501809     -7.658840      5.697968
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.659724419203
  N      -3.223991     -3.911351      1.563427
  C      -2.841185     -4.804198      0.464739
  C      -2.487310     -6.140889      1.046208
  N      -3.551395     -6.517161      2.013943
  C      -4.757666     -6.964124      1.269438
  C      -5.948459     -6.870631      2.183184
  N      -5.903872     -5.583977      2.861528
  Mo     -4.041468     -4.715379      3.333154
  N      -2.674153     -5.722033      4.395084
  C      -2.118992     -6.997487      3.913359
  C      -3.063338     -7.596096      2.905268
  H      -1.986553     -7.695231      4.753215
  H      -1.118844     -6.845637      3.473053
  H      -3.928417     -8.050440      3.399908
  H      -2.559685     -8.368393      2.300393
  H      -6.865716     -6.966799      1.579912
  H      -5.955607     -7.703965      2.908426
  H      -4.891605     -6.304252      0.404809
  H      -4.605353     -7.989929      0.896877
  H      -1.968170     -4.390446     -0.062639
  H      -3.647707     -4.901275     -0.283300
  H      -1.529868     -6.084110      1.577641
  H      -2.410569     -6.920738      0.270788
  C      -3.183323     -2.574572      1.224150
  C      -3.437672     -2.174111     -0.114521
  C      -3.435492     -0.844821     -0.491907
  C      -3.145929      0.136568      0.463149
  F      -3.190033      1.434223      0.092321
  C      -2.836610     -0.188650      1.762522
  C      -2.825497     -1.542033      2.160860
  C      -2.399737     -1.954145      3.467852
  O      -2.756161     -3.080100      3.948534
  C      -1.470359     -1.172792      4.314437
  F      -1.392907     -1.726185      5.554644
  S      -0.547206      0.114632      3.954394
  C      -7.068803     -5.185464      3.467470
  C      -8.089082     -6.128889      3.767872
  C      -9.217487     -5.782104      4.489281
  C      -9.378389     -4.460206      4.916468
  F     -10.452146     -4.145059      5.671172
  C      -8.471004     -3.482334      4.582006
  C      -7.330692     -3.811946      3.818478
  C      -6.480063     -2.794369      3.258499
  O      -5.307183     -3.033657      2.843489
  C      -6.947476     -1.397593      2.979313
  F      -5.889286     -0.626410      2.637993
  S      -8.439016     -0.771337      2.947744
  C      -2.123782     -5.270914      5.588204
  C      -0.823788     -5.713157      5.949213
  C      -0.182701     -5.290884      7.097782
  C      -0.850955     -4.403628      7.945247
  F      -0.216695     -3.953205      9.046677
  C      -2.123544     -3.962500      7.671732
  C      -2.807850     -4.394259      6.512774
  C      -4.163779     -3.969004      6.280244
  O      -4.723414     -4.096513      5.114233
  C      -5.074819     -3.449659      7.303761
  F      -6.216810     -2.980699      6.713517
  S      -4.981697     -3.413209      8.931655
  H      -3.710041     -2.918924     -0.858867
  H      -3.691451     -0.549698     -1.510076
  H      -2.623540      0.599753      2.479592
  H      -7.960721     -7.171006      3.485158
  H      -9.962055     -6.531550      4.760745
  H      -8.636734     -2.461935      4.915159
  H      -0.270732     -6.363964      5.277507
  H       0.833987     -5.609674      7.328060
  H      -2.596899     -3.258487      8.350133
  N      -5.202839     -7.005026      5.418149
  H      -6.077959     -7.512697      5.261360
  H      -5.395754     -6.379696      6.204572
  H      -4.553235     -7.708159      5.783362
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.663259161347
  N      -3.213683     -3.901018      1.544358
  C      -2.832300     -4.795430      0.446093
  C      -2.475251     -6.130559      1.031063
  N      -3.542711     -6.505980      1.993531
  C      -4.752732     -6.953517      1.255656
  C      -5.926706     -6.860464      2.190532
  N      -5.863384     -5.569365      2.865785
  Mo     -4.033203     -4.702039      3.309611
  N      -2.690203     -5.718290      4.383267
  C      -2.127243     -6.992645      3.903143
  C      -3.067842     -7.587138      2.890112
  H      -2.009994     -7.688338      4.746452
  H      -1.122921     -6.841001      3.473433
  H      -3.937762     -8.022842      3.393214
  H      -2.572903     -8.367718      2.289538
  H      -6.858647     -6.957405      1.611641
  H      -5.912615     -7.684914      2.924780
  H      -4.898130     -6.293275      0.393186
  H      -4.602751     -7.979815      0.883988
  H      -1.962117     -4.382623     -0.086577
  H      -3.642010     -4.896393     -0.297882
  H      -1.521117     -6.069486      1.568094
  H      -2.390698     -6.909464      0.255375
  C      -3.175246     -2.562838      1.204854
  C      -3.431064     -2.163894     -0.133059
  C      -3.434268     -0.834021     -0.510469
  C      -3.149238      0.147812      0.444770
  F      -3.199504      1.445609      0.075548
  C      -2.836651     -0.176848      1.744049
  C      -2.818935     -1.529906      2.142078
  C      -2.387187     -1.939516      3.449430
  O      -2.744259     -3.066268      3.930811
  C      -1.455148     -1.163304      4.293017
  F      -1.373257     -1.721625      5.531235
  S      -0.511098      0.107210      3.924219
  C      -7.027433     -5.175568      3.492853
  C      -8.033389     -6.122930      3.814577
  C      -9.155178     -5.778998      4.550946
  C      -9.318434     -4.456581      4.969929
  F     -10.381054     -4.140538      5.739041
  C      -8.424431     -3.473923      4.608891
  C      -7.295370     -3.802855      3.830753
  C      -6.464245     -2.777852      3.245520
  O      -5.296439     -3.006834      2.813096
  C      -6.953403     -1.390815      2.963757
  F      -5.906956     -0.599113      2.631415
  S      -8.459210     -0.800469      2.910120
  C      -2.149547     -5.278650      5.588780
  C      -0.852310     -5.719152      5.954816
  C      -0.219960     -5.299777      7.110818
  C      -0.895353     -4.418097      7.956808
  F      -0.271419     -3.970241      9.065001
  C      -2.168749     -3.980126      7.676458
  C      -2.840801     -4.410548      6.510992
  C      -4.196971     -3.991845      6.262797
  O      -4.723125     -4.104028      5.076197
  C      -5.125343     -3.487410      7.269620
  F      -6.252673     -2.998791      6.665807
  S      -5.071850     -3.502651      8.900528
  H      -3.701077     -2.909085     -0.877952
  H      -3.691191     -0.539844     -1.528651
  H      -2.625669      0.612088      2.461059
  H      -7.905919     -7.166197      3.536393
  H      -9.891128     -6.531941      4.835574
  H      -8.592668     -2.451890      4.935581
  H      -0.289935     -6.364338      5.285373
  H       0.795623     -5.618120      7.346373
  H      -2.651278     -3.281784      8.353983
  N      -5.242961     -7.059352      5.474723
  H      -6.122911     -7.562150      5.329896
  H      -5.432175     -6.416768      6.248489
  H      -4.601576     -7.760109      5.859291
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.666164933624
  N      -3.205062     -3.894204      1.526298
  C      -2.826867     -4.790395      0.428012
  C      -2.467659     -6.123720      1.017412
  N      -3.536718     -6.496092      1.977715
  C      -4.753229     -6.940334      1.248701
  C      -5.911568     -6.848929      2.202366
  N      -5.830353     -5.555866      2.878727
  Mo     -4.025709     -4.686625      3.290686
  N      -2.698867     -5.718204      4.376611
  C      -2.130391     -6.988648      3.892011
  C      -3.072098     -7.578776      2.878827
  H      -2.020925     -7.684455      4.736076
  H      -1.125195     -6.834726      3.465705
  H      -3.944855     -7.995620      3.393194
  H      -2.588362     -8.368367      2.281516
  H      -6.856522     -6.942132      1.645683
  H      -5.879157     -7.667351      2.941813
  H      -4.909970     -6.275786      0.391477
  H      -4.607006     -7.966044      0.874220
  H      -1.960432     -4.378887     -0.111466
  H      -3.641485     -4.895158     -0.310050
  H      -1.516242     -6.057626      1.558721
  H      -2.377377     -6.903381      0.243057
  C      -3.167378     -2.554251      1.188088
  C      -3.425364     -2.154464     -0.148419
  C      -3.430895     -0.823682     -0.524644
  C      -3.145340      0.156532      0.431777
  F      -3.196004      1.455063      0.065446
  C      -2.829742     -0.169993      1.730111
  C      -2.811404     -1.523257      2.127208
  C      -2.375989     -1.929210      3.434951
  O      -2.732768     -3.055782      3.919490
  C      -1.443131     -1.153292      4.273499
  F      -1.379853     -1.689349      5.523058
  S      -0.508016      0.123759      3.901701
  C      -6.996660     -5.164803      3.518986
  C      -7.986758     -6.117162      3.863011
  C      -9.109660     -5.773700      4.600662
  C      -9.284729     -4.447027      4.996129
  F     -10.345676     -4.126713      5.765202
  C      -8.404662     -3.460240      4.608832
  C      -7.276866     -3.790997      3.831627
  C      -6.457917     -2.761502      3.228168
  O      -5.291543     -2.985336      2.789633
  C      -6.962772     -1.384947      2.936545
  F      -5.923677     -0.573222      2.627809
  S      -8.480971     -0.831366      2.838005
  C      -2.164062     -5.289316      5.589461
  C      -0.865946     -5.723435      5.956272
  C      -0.241232     -5.305097      7.117901
  C      -0.925971     -4.432990      7.965780
  F      -0.311387     -3.987383      9.080226
  C      -2.202183     -4.002950      7.683087
  C      -2.863127     -4.431467      6.511177
  C      -4.219196     -4.021650      6.254159
  O      -4.721698     -4.113414      5.051448
  C      -5.154219     -3.535461      7.256703
  F      -6.261162     -2.996930      6.657562
  S      -5.112574     -3.595179      8.887843
  H      -3.694905     -2.898985     -0.894204
  H      -3.688109     -0.528754     -1.542515
  H      -2.616034      0.618227      2.447399
  H      -7.853149     -7.163302      3.599357
  H      -9.836928     -6.529898      4.898366
  H      -8.582581     -2.434424      4.918232
  H      -0.295420     -6.361072      5.286425
  H       0.775037     -5.619261      7.356075
  H      -2.694667     -3.313946      8.363355
  N      -5.272947     -7.117603      5.526535
  H      -6.156814     -7.617130      5.393731
  H      -5.458395     -6.460855      6.289699
  H      -4.637796     -7.816050      5.926266
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.668758320619
  N      -3.196210     -3.888869      1.510007
  C      -2.822120     -4.787247      0.412108
  C      -2.462725     -6.118723      1.007301
  N      -3.532335     -6.486041      1.967895
  C      -4.756403     -6.924182      1.247152
  C      -5.904382     -6.836008      2.213248
  N      -5.809571     -5.543687      2.894925
  Mo     -4.019169     -4.668744      3.276123
  N      -2.701231     -5.718195      4.376779
  C      -2.128066     -6.981771      3.883350
  C      -3.074424     -7.568536      2.873779
  H      -2.017971     -7.680180      4.725297
  H      -1.124794     -6.822497      3.454335
  H      -3.948233     -7.968462      3.399953
  H      -2.602200     -8.367144      2.279503
  H      -6.858263     -6.922233      1.672021
  H      -5.860412     -7.652383      2.953675
  H      -4.921602     -6.252170      0.397273
  H      -4.614242     -7.948148      0.866402
  H      -1.959229     -4.377752     -0.134196
  H      -3.642029     -4.894960     -0.319700
  H      -1.513675     -6.047188      1.552034
  H      -2.368520     -6.901210      0.236286
  C      -3.158423     -2.547596      1.174157
  C      -3.419094     -2.146045     -0.160827
  C      -3.428265     -0.814411     -0.535058
  C      -3.143704      0.163739      0.423756
  F      -3.197055      1.463283      0.061470
  C      -2.825202     -0.165235      1.720729
  C      -2.803642     -1.519303      2.116207
  C      -2.366963     -1.921615      3.425107
  O      -2.722719     -3.046864      3.914225
  C      -1.433530     -1.144875      4.260600
  F      -1.357874     -1.687355      5.506673
  S      -0.476124      0.112481      3.877695
  C      -6.979014     -5.152319      3.541332
  C      -7.953423     -6.108617      3.910790
  C      -9.079065     -5.762837      4.644844
  C      -9.267905     -4.430095      5.010024
  F     -10.330386     -4.103271      5.773975
  C      -8.400985     -3.441419      4.596465
  C      -7.271292     -3.776012      3.824912
  C      -6.458926     -2.745532      3.207827
  O      -5.291705     -2.969498      2.771387
  C      -6.971905     -1.378119      2.902450
  F      -5.936080     -0.548906      2.629088
  S      -8.497417     -0.857267      2.743054
  C      -2.170804     -5.296189      5.591825
  C      -0.868674     -5.720092      5.957036
  C      -0.249640     -5.298243      7.120511
  C      -0.943488     -4.434218      7.969862
  F      -0.333921     -3.984914      9.086019
  C      -2.223845     -4.016111      7.688754
  C      -2.879021     -4.447852      6.514237
  C      -4.235871     -4.049198      6.251959
  O      -4.723089     -4.118631      5.038997
  C      -5.181328     -3.588819      7.253621
  F      -6.282775     -3.035998      6.658920
  S      -5.173716     -3.733684      8.880664
  H      -3.687636     -2.890250     -0.907392
  H      -3.686249     -0.518295     -1.552365
  H      -2.611421      0.622308      2.438864
  H      -7.810501     -7.158318      3.667443
  H      -9.797844     -6.520790      4.958019
  H      -8.589915     -2.411183      4.884408
  H      -0.292299     -6.350639      5.285338
  H       0.769114     -5.604138      7.358954
  H      -2.722787     -3.334097      8.371385
  N      -5.292110     -7.176676      5.571810
  H      -6.178118     -7.675614      5.450560
  H      -5.474499     -6.507351      6.325064
  H      -4.660345     -7.871580      5.983599
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.671232336997
  N      -3.188447     -3.886552      1.495200
  C      -2.820502     -4.787148      0.397518
  C      -2.463042     -6.117269      0.998446
  N      -3.531323     -6.478337      1.962490
  C      -4.763147     -6.909005      1.249596
  C      -5.905606     -6.826335      2.222907
  N      -5.802986     -5.536948      2.912560
  Mo     -4.013637     -4.651905      3.265249
  N      -2.697083     -5.720544      4.379940
  C      -2.120472     -6.974753      3.873624
  C      -3.075508     -7.559361      2.871767
  H      -2.000245     -7.678637      4.709942
  H      -1.122117     -6.807155      3.435670
  H      -3.948356     -7.946218      3.409674
  H      -2.614581     -8.365939      2.279349
  H      -6.864480     -6.904772      1.690092
  H      -5.856295     -7.644590      2.960657
  H      -4.934511     -6.227509      0.408490
  H      -4.624848     -7.930049      0.859495
  H      -1.960600     -4.380576     -0.155289
  H      -3.645878     -4.895739     -0.328023
  H      -1.515281     -6.040677      1.544621
  H      -2.367713     -6.904146      0.232162
  C      -3.148927     -2.544438      1.163021
  C      -3.411475     -2.139415     -0.170424
  C      -3.422537     -0.806944     -0.541450
  C      -3.138025      0.168197      0.420741
  F      -3.192434      1.469000      0.063058
  C      -2.817926     -0.164478      1.716137
  C      -2.795008     -1.519930      2.108995
  C      -2.359829     -1.920392      3.419288
  O      -2.714223     -3.043177      3.913442
  C      -1.425340     -1.141974      4.253700
  F      -1.367996     -1.667278      5.507729
  S      -0.468439      0.115817      3.871415
  C      -6.974892     -5.141628      3.557788
  C      -7.936554     -6.099161      3.952312
  C      -9.066881     -5.747401      4.676713
  C      -9.270240     -4.407301      5.005871
  F     -10.338511     -4.071453      5.757748
  C      -8.413175     -3.420017      4.568758
  C      -7.277183     -3.761686      3.810032
  C      -6.464687     -2.734225      3.185965
  O      -5.294567     -2.962191      2.759064
  C      -6.978614     -1.373683      2.865814
  F      -5.944097     -0.527893      2.641711
  S      -8.505414     -0.880488      2.638714
  C      -2.168870     -5.301518      5.592163
  C      -0.860975     -5.713486      5.955274
  C      -0.247439     -5.286807      7.119011
  C      -0.951154     -4.432040      7.971420
  F      -0.344756     -3.979152      9.088434
  C      -2.235876     -4.027824      7.694058
  C      -2.886295     -4.462300      6.516768
  C      -4.244118     -4.076302      6.254169
  O      -4.726825     -4.121474      5.038894
  C      -5.196911     -3.647147      7.263741
  F      -6.279773     -3.045528      6.685366
  S      -5.194810     -3.850188      8.884948
  H      -3.679238     -2.882989     -0.918021
  H      -3.680564     -0.508481     -1.558010
  H      -2.603925      0.621645      2.435590
  H      -7.782458     -7.152486      3.732927
  H      -9.779149     -6.504552      5.005998
  H      -8.613731     -2.384740      4.830844
  H      -0.280791     -6.337195      5.280257
  H       0.774542     -5.582195      7.356985
  H      -2.740553     -3.353811      8.380596
  N      -5.297285     -7.242439      5.611470
  H      -6.183653     -7.744381      5.502694
  H      -5.476347     -6.561163      6.354946
  H      -4.664700     -7.931733      6.031726
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.673376477647
  N      -3.183316     -3.882688      1.480550
  C      -2.823646     -4.786383      0.383445
  C      -2.469408     -6.115431      0.989407
  N      -3.534437     -6.469804      1.959541
  C      -4.772017     -6.895035      1.253669
  C      -5.910775     -6.819530      2.232550
  N      -5.805415     -5.533832      2.929465
  Mo     -4.009983     -4.633977      3.254810
  N      -2.693104     -5.717592      4.381838
  C      -2.111718     -6.961773      3.863039
  C      -3.076804     -7.547620      2.871346
  H      -1.973699     -7.672051      4.691514
  H      -1.120249     -6.783255      3.413164
  H      -3.947618     -7.926081      3.419339
  H      -2.625040     -8.360756      2.280673
  H      -6.872060     -6.893126      1.703462
  H      -5.859163     -7.642020      2.965588
  H      -4.948690     -6.205095      0.420568
  H      -4.636690     -7.912614      0.853374
  H      -1.965541     -4.384190     -0.175124
  H      -3.653863     -4.893827     -0.336741
  H      -1.521323     -6.034748      1.534277
  H      -2.375748     -6.907643      0.228614
  C      -3.139819     -2.540611      1.151014
  C      -3.401379     -2.131749     -0.181632
  C      -3.409487     -0.798734     -0.549850
  C      -3.122651      0.173543      0.414899
  F      -3.173429      1.475298      0.060069
  C      -2.803771     -0.162834      1.709421
  C      -2.785194     -1.519326      2.099890
  C      -2.354975     -1.919672      3.411616
  O      -2.709622     -3.039451      3.910550
  C      -1.419979     -1.137576      4.245662
  F      -1.368760     -1.656487      5.502129
  S      -0.455335      0.111951      3.858063
  C      -6.975518     -5.132007      3.571786
  C      -7.925497     -6.088272      3.994017
  C      -9.057032     -5.728628      4.712290
  C      -9.271976     -4.381801      5.006858
  F     -10.343679     -4.036673      5.749609
  C      -8.423422     -3.398157      4.545996
  C      -7.283671     -3.748732      3.796598
  C      -6.469655     -2.726932      3.166751
  O      -5.296723     -2.958445      2.749177
  C      -6.981215     -1.370483      2.835311
  F      -5.948651     -0.511415      2.659209
  S      -8.503425     -0.901551      2.536934
  C      -2.167489     -5.297754      5.590090
  C      -0.855280     -5.699887      5.954816
  C      -0.249517     -5.270707      7.120406
  C      -0.963786     -4.426209      7.976309
  F      -0.361380     -3.972850      9.095707
  C      -2.251644     -4.034537      7.700444
  C      -2.894334     -4.468757      6.518077
  C      -4.252760     -4.094471      6.254258
  O      -4.734475     -4.117741      5.042291
  C      -5.215238     -3.700387      7.273092
  F      -6.301588     -3.097488      6.706083
  S      -5.228650     -3.989238      8.880582
  H      -3.669153     -2.874447     -0.930131
  H      -3.665480     -0.497566     -1.566057
  H      -2.587577      0.621574      2.430146
  H      -7.760048     -7.144630      3.798499
  H      -9.762451     -6.483052      5.061716
  H      -8.633301     -2.358370      4.782879
  H      -0.271620     -6.317300      5.276809
  H       0.774911     -5.556118      7.360020
  H      -2.763348     -3.369283      8.390731
  N      -5.289628     -7.313431      5.649538
  H      -6.174195     -7.822251      5.555650
  H      -5.465033     -6.618983      6.381525
  H      -4.651049     -7.992895      6.076318
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.675072453788
  N      -3.179452     -3.877040      1.468921
  C      -2.830516     -4.783830      0.371451
  C      -2.479224     -6.112517      0.979701
  N      -3.539699     -6.461473      1.957332
  C      -4.780867     -6.885152      1.258377
  C      -5.914184     -6.817776      2.244782
  N      -5.807851     -5.535038      2.945720
  Mo     -4.007534     -4.617561      3.244861
  N      -2.693895     -5.710897      4.380524
  C      -2.104494     -6.945352      3.851864
  C      -3.077903     -7.535677      2.870731
  H      -1.945305     -7.660848      4.672183
  H      -1.120609     -6.753724      3.390444
  H      -3.945608     -7.909559      3.427474
  H      -2.632595     -8.353763      2.281850
  H      -6.877568     -6.890591      1.719015
  H      -5.859613     -7.644850      2.972682
  H      -4.964468     -6.189399      0.431583
  H      -4.647319     -7.899314      0.848727
  H      -1.973529     -4.386830     -0.192537
  H      -3.665400     -4.887935     -0.343861
  H      -1.529017     -6.029651      1.520403
  H      -2.389486     -6.909095      0.223196
  C      -3.131369     -2.535451      1.140713
  C      -3.390722     -2.123804     -0.191732
  C      -3.396842     -0.790412     -0.557450
  C      -3.111395      0.180217      0.409447
  F      -3.162145      1.482481      0.056617
  C      -2.794701     -0.158471      1.703939
  C      -2.776732     -1.515738      2.091797
  C      -2.351916     -1.918202      3.404927
  O      -2.709392     -3.036324      3.905566
  C      -1.415638     -1.137380      4.242094
  F      -1.366695     -1.662306      5.495819
  S      -0.427531      0.091887      3.850842
  C      -6.974748     -5.125302      3.582964
  C      -7.916150     -6.078738      4.028934
  C      -9.050056     -5.710787      4.738628
  C      -9.276676     -4.358549      4.999333
  F     -10.353651     -4.004708      5.730045
  C      -8.433803     -3.379541      4.518774
  C      -7.288269     -3.739716      3.782219
  C      -6.470573     -2.724410      3.149934
  O      -5.294242     -2.956565      2.741133
  C      -6.978666     -1.369904      2.809630
  F      -5.950524     -0.495897      2.693955
  S      -8.492820     -0.919919      2.449761
  C      -2.170132     -5.290185      5.586366
  C      -0.855396     -5.685614      5.953079
  C      -0.256581     -5.257122      7.121530
  C      -0.979294     -4.423026      7.981791
  F      -0.380368     -3.972417      9.104211
  C      -2.269671     -4.040783      7.706397
  C      -2.903903     -4.472469      6.518591
  C      -4.264062     -4.108610      6.252548
  O      -4.743564     -4.112263      5.044658
  C      -5.235574     -3.749852      7.281060
  F      -6.306794     -3.106232      6.733608
  S      -5.242340     -4.085842      8.878409
  H      -3.657459     -2.865873     -0.941231
  H      -3.650852     -0.487113     -1.573497
  H      -2.580645      0.624848      2.426203
  H      -7.738801     -7.137348      3.856823
  H      -9.749752     -6.461435      5.107097
  H      -8.653023     -2.336020      4.730171
  H      -0.268554     -6.296522      5.271669
  H       0.769696     -5.534402      7.362835
  H      -2.788499     -3.384213      8.399753
  N      -5.274443     -7.390617      5.688699
  H      -6.155502     -7.908534      5.611789
  H      -5.446447     -6.681305      6.406971
  H      -4.625936     -8.056230      6.121686
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.676404737498
  N      -3.176322     -3.870756      1.458121
  C      -2.842002     -4.781496      0.359382
  C      -2.493516     -6.110612      0.967578
  N      -3.548200     -6.453923      1.954328
  C      -4.792772     -6.878821      1.263702
  C      -5.918146     -6.818549      2.260285
  N      -5.809371     -5.537477      2.961297
  Mo     -4.005803     -4.602536      3.234106
  N      -2.700236     -5.701397      4.375288
  C      -2.101131     -6.927538      3.839779
  C      -3.080987     -7.524396      2.869310
  H      -1.920311     -7.646032      4.652978
  H      -1.124958     -6.722426      3.367668
  H      -3.944564     -7.895504      3.434604
  H      -2.640665     -8.346776      2.282543
  H      -6.884508     -6.893398      1.739650
  H      -5.859003     -7.649632      2.983519
  H      -4.985239     -6.179965      0.441418
  H      -4.660937     -7.890174      0.846423
  H      -1.986007     -4.391352     -0.211038
  H      -3.682451     -4.880124     -0.350234
  H      -1.539202     -6.028348      1.501000
  H      -2.410986     -6.910636      0.214075
  C      -3.120827     -2.529993      1.129614
  C      -3.374412     -2.115825     -0.203441
  C      -3.372967     -0.782136     -0.567484
  C      -3.086032      0.186849      0.400610
  F      -3.129883      1.489294      0.047864
  C      -2.774812     -0.154037      1.696047
  C      -2.764951     -1.511491      2.082322
  C      -2.348277     -1.916670      3.396991
  O      -2.712011     -3.033798      3.897011
  C      -1.413352     -1.137303      4.238370
  F      -1.404310     -1.633481      5.504749
  S      -0.435213      0.101585      3.853540
  C      -6.970574     -5.118894      3.596699
  C      -7.905143     -6.068027      4.066677
  C      -9.037730     -5.691118      4.772952
  C      -9.271677     -4.334708      5.005523
  F     -10.349860     -3.972490      5.729950
  C      -8.433484     -3.361214      4.505822
  C      -7.286342     -3.731292      3.775910
  C      -6.465569     -2.723386      3.139086
  O      -5.286975     -2.955490      2.734125
  C      -6.968412     -1.368275      2.792478
  F      -5.941778     -0.488598      2.717498
  S      -8.467784     -0.935144      2.360817
  C      -2.177487     -5.280582      5.581167
  C      -0.860742     -5.670286      5.948059
  C      -0.266468     -5.243614      7.119006
  C      -0.994819     -4.419012      7.983971
  F      -0.397680     -3.970922      9.108147
  C      -2.287918     -4.044512      7.709815
  C      -2.915905     -4.474310      6.518514
  C      -4.278693     -4.118254      6.248820
  O      -4.752817     -4.103855      5.043225
  C      -5.261654     -3.791987      7.282209
  F      -6.337680     -3.155167      6.739108
  S      -5.290676     -4.208958      8.858708
  H      -3.641325     -2.856309     -0.954400
  H      -3.622031     -0.476437     -1.584060
  H      -2.559300      0.627735      2.419569
  H      -7.718166     -7.128307      3.915548
  H      -9.731696     -6.436786      5.161922
  H      -8.658214     -2.314868      4.696645
  H      -0.270589     -6.273850      5.262802
  H       0.761768     -5.513526      7.360521
  H      -2.812218     -3.394419      8.404901
  N      -5.255250     -7.469687      5.726970
  H      -6.132263     -7.996344      5.668916
  H      -5.423233     -6.743849      6.429375
  H      -4.594538     -8.118977      6.165553
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.677504240470
  N      -3.173741     -3.862320      1.448316
  C      -2.858774     -4.776722      0.346337
  C      -2.510048     -6.106987      0.951389
  N      -3.556099     -6.445674      1.949496
  C      -4.804673     -6.876625      1.270764
  C      -5.918648     -6.823416      2.280938
  N      -5.806514     -5.541311      2.977315
  Mo     -4.004644     -4.587711      3.222940
  N      -2.709318     -5.687872      4.367285
  C      -2.097072     -6.905441      3.826209
  C      -3.080564     -7.511675      2.866208
  H      -1.894905     -7.623945      4.634228
  H      -1.129167     -6.684854      3.344046
  H      -3.938242     -7.881197      3.441519
  H      -2.643698     -8.337358      2.281517
  H      -6.889961     -6.903912      1.769998
  H      -5.849777     -7.656060      3.001672
  H      -5.010503     -6.177597      0.451648
  H      -4.672501     -7.885978      0.848627
  H      -2.005975     -4.393451     -0.233651
  H      -3.707566     -4.868982     -0.354162
  H      -1.549452     -6.027443      1.473785
  H      -2.438039     -6.908698      0.198764
  C      -3.110840     -2.522477      1.118518
  C      -3.357409     -2.107130     -0.215660
  C      -3.348369     -0.773302     -0.579125
  C      -3.061288      0.194755      0.389704
  F      -3.098417      1.497124      0.036331
  C      -2.756628     -0.147251      1.686620
  C      -2.754561     -1.504489      2.072553
  C      -2.347676     -1.911011      3.389598
  O      -2.719178     -3.028376      3.886880
  C      -1.418594     -1.134023      4.238008
  F      -1.409227     -1.640325      5.500614
  S      -0.410644      0.079434      3.849681
  C      -6.964544     -5.114894      3.610531
  C      -7.894161     -6.059800      4.100744
  C      -9.028238     -5.674673      4.799403
  C      -9.271563     -4.314866      5.002295
  F     -10.354233     -3.944921      5.715556
  C      -8.436635     -3.346759      4.486722
  C      -7.284544     -3.725822      3.769066
  C      -6.460845     -2.724366      3.129143
  O      -5.279664     -2.954935      2.727025
  C      -6.960247     -1.368317      2.778022
  F      -5.941066     -0.477057      2.763163
  S      -8.446911     -0.948193      2.295648
  C      -2.187853     -5.268804      5.576315
  C      -0.868513     -5.649081      5.942617
  C      -0.281399     -5.227298      7.119388
  C      -1.019757     -4.420140      7.992054
  F      -0.430159     -3.979810      9.122964
  C      -2.316270     -4.055565      7.717629
  C      -2.932710     -4.477686      6.518772
  C      -4.297128     -4.128300      6.244724
  O      -4.762611     -4.094611      5.037705
  C      -5.285141     -3.829243      7.283332
  F      -6.353734     -3.167404      6.756975
  S      -5.312035     -4.289587      8.846714
  H      -3.624045     -2.845975     -0.968238
  H      -3.591696     -0.466024     -1.596667
  H      -2.540944      0.633596      2.411292
  H      -7.697079     -7.121339      3.972067
  H      -9.717359     -6.415339      5.206311
  H      -8.668143     -2.297948      4.655492
  H      -0.270548     -6.240159      5.253268
  H       0.748907     -5.488571      7.361754
  H      -2.851309     -3.418110      8.416785
  N      -5.230357     -7.551913      5.763996
  H      -6.102301     -8.087961      5.725953
  H      -5.396162     -6.808611      6.448400
  H      -4.555580     -8.181807      6.208696
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.678280908814
  N      -3.168515     -3.855242      1.441021
  C      -2.880520     -4.773060      0.333669
  C      -2.530541     -6.106061      0.932110
  N      -3.564755     -6.439963      1.944201
  C      -4.818758     -6.879665      1.281178
  C      -5.919561     -6.830720      2.306232
  N      -5.803155     -5.544893      2.993376
  Mo     -4.002749     -4.576239      3.213773
  N      -2.718983     -5.675971      4.359337
  C      -2.093386     -6.885217      3.813273
  C      -3.078827     -7.501125      2.862643
  H      -1.872653     -7.601402      4.618259
  H      -1.133585     -6.649136      3.322142
  H      -3.930102     -7.869762      3.448291
  H      -2.644574     -8.328985      2.279234
  H      -6.896990     -6.918842      1.808254
  H      -5.837755     -7.661643      3.027773
  H      -5.040107     -6.183252      0.463629
  H      -4.685170     -7.888413      0.857986
  H      -2.033813     -4.397576     -0.260330
  H      -3.741730     -4.856927     -0.352495
  H      -1.561429     -6.033379      1.439567
  H      -2.474512     -6.907509      0.177988
  C      -3.096813     -2.516409      1.110251
  C      -3.336236     -2.099864     -0.225087
  C      -3.319895     -0.765971     -0.588074
  C      -3.034157      0.201042      0.382112
  F      -3.065262      1.503472      0.028592
  C      -2.737117     -0.142065      1.680561
  C      -2.741159     -1.499386      2.066469
  C      -2.345936     -1.906490      3.386910
  O      -2.726756     -3.024147      3.879464
  C      -1.425763     -1.134117      4.246090
  F      -1.443950     -1.630219      5.512788
  S      -0.400829      0.067936      3.866122
  C      -6.959478     -5.110683      3.624034
  C      -7.887162     -6.050449      4.129592
  C      -9.023173     -5.657051      4.819655
  C      -9.272865     -4.294454      4.997123
  F     -10.360033     -3.916924      5.699107
  C      -8.438504     -3.332203      4.470116
  C      -7.281882     -3.719719      3.764168
  C      -6.454090     -2.724469      3.122563
  O      -5.271711     -2.955961      2.721576
  C      -6.946280     -1.364660      2.770796
  F      -5.929830     -0.470843      2.802469
  S      -8.413193     -0.952966      2.227886
  C      -2.197905     -5.259582      5.571864
  C      -0.873782     -5.625538      5.932156
  C      -0.290632     -5.205975      7.112414
  C      -1.037900     -4.416445      7.992965
  F      -0.453849     -3.979344      9.127831
  C      -2.339286     -4.064506      7.721749
  C      -2.949459     -4.483596      6.519313
  C      -4.315504     -4.138070      6.241725
  O      -4.770483     -4.083532      5.031122
  C      -5.310282     -3.862798      7.279800
  F      -6.369972     -3.177409      6.765338
  S      -5.346220     -4.361847      8.830981
  H      -3.602923     -2.836445     -0.979714
  H      -3.557202     -0.457287     -1.606651
  H      -2.523005      0.637841      2.406609
  H      -7.682733     -7.113047      4.021578
  H      -9.709752     -6.392291      5.240573
  H      -8.673577     -2.281377      4.620933
  H      -0.267383     -6.201972      5.237658
  H       0.743248     -5.455683      7.351811
  H      -2.882492     -3.437963      8.424474
  N      -5.202890     -7.638065      5.796471
  H      -6.069546     -8.182989      5.778775
  H      -5.367751     -6.877411      6.461706
  H      -4.513762     -8.247679      6.246650
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.678795579446
  N      -3.162302     -3.849166      1.433608
  C      -2.906352     -4.770910      0.320843
  C      -2.553908     -6.106966      0.911305
  N      -3.573653     -6.436090      1.939038
  C      -4.833714     -6.887627      1.295057
  C      -5.920432     -6.839863      2.335302
  N      -5.800856     -5.547381      3.009107
  Mo     -4.000794     -4.566495      3.205739
  N      -2.725885     -5.662689      4.350869
  C      -2.087521     -6.864182      3.800053
  C      -3.074416     -7.491107      2.859193
  H      -1.850163     -7.575828      4.604052
  H      -1.136239     -6.613138      3.299709
  H      -3.918349     -7.860210      3.455515
  H      -2.641557     -8.319782      2.276158
  H      -6.904327     -6.937821      1.852419
  H      -5.822952     -7.665309      3.061382
  H      -5.072012     -6.196963      0.477136
  H      -4.697290     -7.897395      0.875286
  H      -2.068860     -4.403798     -0.291270
  H      -3.783088     -4.846746     -0.346216
  H      -1.575309     -6.043268      1.401586
  H      -2.517112     -6.906951      0.154543
  C      -3.080982     -2.511556      1.101343
  C      -3.312254     -2.094225     -0.235590
  C      -3.284456     -0.760861     -0.599871
  C      -2.995714      0.205182      0.370458
  F      -3.014264      1.507374      0.015095
  C      -2.708150     -0.138636      1.670638
  C      -2.724992     -1.495435      2.058923
  C      -2.344826     -1.900381      3.383973
  O      -2.735127     -3.017500      3.872412
  C      -1.438298     -1.128968      4.254943
  F      -1.485850     -1.611422      5.526126
  S      -0.399954      0.064666      3.883965
  C      -6.956440     -5.106685      3.636956
  C      -7.882051     -6.041250      4.156756
  C      -9.021488     -5.640208      4.836172
  C      -9.278328     -4.275371      4.987594
  F     -10.371479     -3.890834      5.676175
  C      -8.443879     -3.318922      4.450942
  C      -7.281242     -3.713853      3.758918
  C      -6.449822     -2.723934      3.116473
  O      -5.267843     -2.958077      2.714735
  C      -6.935338     -1.359761      2.766906
  F      -5.932574     -0.456554      2.874231
  S      -8.392039     -0.947934      2.200220
  C      -2.205368     -5.248402      5.566726
  C      -0.876242     -5.598184      5.920111
  C      -0.298067     -5.183067      7.105311
  C      -1.056556     -4.415927      7.995210
  F      -0.480805     -3.985313      9.136831
  C      -2.362718     -4.077464      7.727045
  C      -2.965768     -4.489136      6.518816
  C      -4.332047     -4.143614      6.237881
  O      -4.776016     -4.067056      5.022909
  C      -5.332072     -3.886665      7.272397
  F      -6.392502     -3.197320      6.762965
  S      -5.381230     -4.421586      8.811811
  H      -3.580965     -2.828138     -0.991859
  H      -3.514014     -0.451580     -1.620042
  H      -2.491175      0.640311      2.396989
  H      -7.670973     -7.104697      4.070349
  H      -9.706304     -6.370274      5.268810
  H      -8.682297     -2.266270      4.583808
  H      -0.260340     -6.158103      5.220378
  H       0.739306     -5.421013      7.341467
  H      -2.915360     -3.465999      8.435834
  N      -5.170165     -7.723521      5.822125
  H      -6.031122     -8.277205      5.825137
  H      -5.335527     -6.946909      6.468371
  H      -4.466483     -8.312627      6.276243
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.679153115904
  N      -3.156185     -3.842056      1.429139
  C      -2.935399     -4.766460      0.310573
  C      -2.579972     -6.106246      0.890849
  N      -3.583462     -6.432391      1.934709
  C      -4.849703     -6.897097      1.311466
  C      -5.922629     -6.848263      2.366099
  N      -5.801748     -5.547573      3.024857
  Mo     -4.000004     -4.558175      3.201118
  N      -2.730329     -5.649716      4.343293
  C      -2.079574     -6.842866      3.786021
  C      -3.067406     -7.481160      2.854492
  H      -1.826465     -7.549678      4.589204
  H      -1.137436     -6.576360      3.276452
  H      -3.902742     -7.854661      3.460449
  H      -2.633720     -8.307764      2.269410
  H      -6.912534     -6.956835      1.898598
  H      -5.808682     -7.665793      3.098933
  H      -5.104989     -6.214066      0.491999
  H      -4.709694     -7.908884      0.897961
  H      -2.109669     -4.407188     -0.321858
  H      -3.829354     -4.834409     -0.334084
  H      -1.591791     -6.053067      1.362962
  H      -2.563952     -6.903003      0.130006
  C      -3.066510     -2.505497      1.096373
  C      -3.291158     -2.086857     -0.241866
  C      -3.253112     -0.754163     -0.607370
  C      -2.961579      0.210856      0.363327
  F      -2.968780      1.512924      0.006662
  C      -2.683032     -0.133825      1.664815
  C      -2.710788     -1.490303      2.055360
  C      -2.346263     -1.892129      3.385101
  O      -2.744881     -3.008578      3.869441
  C      -1.455042     -1.120545      4.268982
  F      -1.523587     -1.598826      5.540547
  S      -0.394773      0.056945      3.907437
  C      -6.956825     -5.102081      3.650078
  C      -7.879359     -6.032211      4.183141
  C      -9.021240     -5.625393      4.854608
  C      -9.284068     -4.259186      4.984884
  F     -10.381036     -3.869429      5.664431
  C      -8.450559     -3.307455      4.439494
  C      -7.284131     -3.707417      3.755960
  C      -6.450027     -2.721846      3.111917
  O      -5.269700     -2.960151      2.708455
  C      -6.926717     -1.352382      2.765152
  F      -5.916934     -0.459112      2.883764
  S      -8.346502     -0.948232      2.109952
  C      -2.210739     -5.237648      5.562250
  C      -0.876928     -5.571266      5.908558
  C      -0.304227     -5.163261      7.099816
  C      -1.074906     -4.421385      7.999724
  F      -0.508809     -4.000205      9.149910
  C      -2.385296     -4.095739      7.734281
  C      -2.981312     -4.496213      6.518838
  C      -4.346872     -4.147375      6.235321
  O      -4.780078     -4.046908      5.016237
  C      -5.351540     -3.907277      7.264694
  F      -6.409591     -3.206689      6.763079
  S      -5.405796     -4.457438      8.799797
  H      -3.562449     -2.817831     -0.999797
  H      -3.475944     -0.444612     -1.628919
  H      -2.463836      0.644165      2.391594
  H      -7.662823     -7.096116      4.116095
  H      -9.703499     -6.351413      5.297907
  H      -8.690516     -2.253696      4.560083
  H      -0.251722     -6.113650      5.203223
  H       0.736363     -5.390043      7.332513
  H      -2.947228     -3.501934      8.450912
  N      -5.135830     -7.806894      5.839202
  H      -5.990642     -8.369281      5.862144
  H      -5.302988     -7.016841      6.468304
  H      -4.418039     -8.376433      6.295470
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.679480414414
  N      -3.148159     -3.840055      1.426772
  C      -2.957795     -4.765426      0.303789
  C      -2.599443     -6.107777      0.875663
  N      -3.588639     -6.433031      1.933113
  C      -4.859843     -6.908990      1.327998
  C      -5.922313     -6.854702      2.393032
  N      -5.802158     -5.544940      3.035837
  Mo     -3.997368     -4.554700      3.199515
  N      -2.728735     -5.642991      4.339363
  C      -2.067413     -6.828158      3.775342
  C      -3.055005     -7.476453      2.850129
  H      -1.801903     -7.531982      4.577032
  H      -1.132830     -6.548461      3.259233
  H      -3.881949     -7.859337      3.461782
  H      -2.617056     -8.297761      2.260913
  H      -6.916392     -6.972767      1.937368
  H      -5.795626     -7.662365      3.134859
  H      -5.127454     -6.234853      0.504924
  H      -4.717987     -7.924058      0.923453
  H      -2.143679     -4.412085     -0.346731
  H      -3.866645     -4.828337     -0.320436
  H      -1.604013     -6.061834      1.333135
  H      -2.599293     -6.901552      0.111512
  C      -3.053675     -2.504236      1.093768
  C      -3.277999     -2.084835     -0.244773
  C      -3.234568     -0.752906     -0.611854
  C      -2.939376      0.211984      0.358024
  F      -2.941254      1.513879      0.000227
  C      -2.664184     -0.132733      1.659824
  C      -2.696625     -1.489025      2.052365
  C      -2.343036     -1.887722      3.385568
  O      -2.747593     -3.002173      3.868895
  C      -1.460634     -1.115924      4.278381
  F      -1.557035     -1.580102      5.552964
  S      -0.389361      0.054685      3.926534
  C      -6.956751     -5.095030      3.658060
  C      -7.878070     -6.020501      4.200273
  C      -9.023295     -5.608391      4.863044
  C      -9.290724     -4.241415      4.975066
  F     -10.392574     -3.846550      5.643813
  C      -8.456486     -3.294305      4.423399
  C      -7.285465     -3.699164      3.750130
  C      -6.449398     -2.717668      3.103974
  O      -5.271915     -2.961163      2.698627
  C      -6.921053     -1.345910      2.756672
  F      -5.923832     -0.446972      2.925053
  S      -8.331940     -0.940412      2.085241
  C      -2.211449     -5.231624      5.560208
  C      -0.874460     -5.553313      5.902378
  C      -0.305931     -5.150064      7.097679
  C      -1.085430     -4.425002      8.003001
  F      -0.525816     -4.008376      9.158341
  C      -2.398494     -4.108565      7.738772
  C      -2.990754     -4.503028      6.519197
  C      -4.355583     -4.150578      6.232368
  O      -4.778922     -4.029535      5.010429
  C      -5.367929     -3.926559      7.254540
  F      -6.427519     -3.227353      6.752759
  S      -5.433427     -4.490989      8.785270
  H      -3.553642     -2.814120     -1.002634
  H      -3.456254     -0.443993     -1.633817
  H      -2.443863      0.645111      2.386266
  H      -7.659595     -7.084895      4.147878
  H      -9.705043     -6.330965      5.312647
  H      -8.698194     -2.239466      4.531818
  H      -0.243351     -6.083451      5.192944
  H       0.737014     -5.368217      7.327827
  H      -2.965464     -3.525754      8.460222
  N      -5.113533     -7.861827      5.845593
  H      -5.964842     -8.428350      5.882857
  H      -5.280851     -7.064280      6.465038
  H      -4.387410     -8.420192      6.302075
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.679881992982
  N      -3.140362     -3.837773      1.426626
  C      -2.988439     -4.763325      0.299060
  C      -2.624225     -6.108093      0.859688
  N      -3.593720     -6.435379      1.934746
  C      -4.870919     -6.926483      1.354847
  C      -5.919769     -6.861497      2.432703
  N      -5.804912     -5.537303      3.050320
  Mo     -3.994081     -4.552829      3.202693
  N      -2.718665     -5.636042      4.336180
  C      -2.045287     -6.810220      3.761293
  C      -3.032535     -7.471877      2.843950
  H      -1.763485     -7.511625      4.559532
  H      -1.121132     -6.513719      3.236396
  H      -3.846772     -7.874339      3.460158
  H      -2.585085     -8.281392      2.245680
  H      -6.918440     -6.994806      1.992097
  H      -5.775096     -7.652139      3.189761
  H      -5.153267     -6.267066      0.524539
  H      -4.727951     -7.947437      0.966062
  H      -2.191775     -4.416268     -0.375843
  H      -3.916761     -4.823011     -0.296751
  H      -1.620273     -6.068611      1.299043
  H      -2.641801     -6.897585      0.091219
  C      -3.043453     -2.502419      1.093778
  C      -3.272215     -2.081454     -0.244309
  C      -3.220405     -0.750876     -0.614317
  C      -2.912288      0.213714      0.352135
  F      -2.903368      1.515002     -0.008435
  C      -2.637113     -0.131218      1.653315
  C      -2.680043     -1.486709      2.049458
  C      -2.338345     -1.880520      3.385955
  O      -2.748328     -2.990622      3.871794
  C      -1.463843     -1.104699      4.286256
  F      -1.584949     -1.554963      5.562965
  S      -0.381249      0.056678      3.940254
  C      -6.959070     -5.082556      3.667775
  C      -7.880079     -6.001912      4.219350
  C      -9.030248     -5.583566      4.870411
  C      -9.303423     -4.216232      4.960330
  F     -10.412058     -3.815110      5.614275
  C      -8.467898     -3.275031      4.401157
  C      -7.290566     -3.685813      3.741919
  C      -6.454277     -2.710358      3.089286
  O      -5.281655     -2.960724      2.681170
  C      -6.923034     -1.338141      2.737032
  F      -5.939663     -0.433410      2.945980
  S      -8.324377     -0.937187      2.045853
  C      -2.206229     -5.225288      5.559411
  C      -0.866660     -5.534941      5.900166
  C      -0.305451     -5.141035      7.102417
  C      -1.097312     -4.437803      8.013504
  F      -0.548057     -4.030836      9.177788
  C      -2.412267     -4.130224      7.747702
  C      -2.997383     -4.512374      6.520466
  C      -4.360897     -4.154661      6.229621
  O      -4.771580     -4.003354      5.005042
  C      -5.382812     -3.955456      7.243689
  F      -6.452041     -3.271692      6.740051
  S      -5.456374     -4.534319      8.770324
  H      -3.557773     -2.808475     -1.000527
  H      -3.444300     -0.443192     -1.636165
  H      -2.408718      0.646153      2.377853
  H      -7.661516     -7.066999      4.183688
  H      -9.711744     -6.302511      5.326153
  H      -8.712732     -2.219077      4.493189
  H      -0.229054     -6.050383      5.185679
  H       0.739320     -5.350975      7.331659
  H      -2.985906     -3.562736      8.476084
  N      -5.088692     -7.917734      5.841847
  H      -5.936897     -8.487191      5.897016
  H      -5.253644     -7.115236      6.455718
  H      -4.353869     -8.467304      6.294769
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.680158096300
  N      -3.135576     -3.834714      1.427419
  C      -3.014268     -4.759999      0.296918
  C      -2.643895     -6.106207      0.848565
  N      -3.596355     -6.436470      1.938428
  C      -4.878275     -6.938687      1.379611
  C      -5.915799     -6.864216      2.467946
  N      -5.807643     -5.527765      3.062429
  Mo     -3.990963     -4.550916      3.206942
  N      -2.706627     -5.630376      4.333843
  C      -2.024005     -6.794649      3.749829
  C      -3.010762     -7.467367      2.838821
  H      -1.727186     -7.495423      4.543228
  H      -1.108764     -6.484443      3.217583
  H      -3.813526     -7.889445      3.456934
  H      -2.553558     -8.265034      2.231967
  H      -6.917461     -7.012100      2.038997
  H      -5.756022     -7.639510      3.237938
  H      -5.171349     -6.292036      0.542779
  H      -4.736754     -7.964746      1.003908
  H      -2.232645     -4.417656     -0.397595
  H      -3.957860     -4.817646     -0.275172
  H      -1.633293     -6.068930      1.272965
  H      -2.673824     -6.893187      0.077907
  C      -3.038814     -2.499954      1.094458
  C      -3.274722     -2.078013     -0.242665
  C      -3.216939     -0.748687     -0.615361
  C      -2.895706      0.216022      0.346916
  F      -2.879377      1.516523     -0.016562
  C      -2.617016     -0.128643      1.647130
  C      -2.666944     -1.483370      2.046244
  C      -2.332319     -1.874087      3.384449
  O      -2.746904     -2.979252      3.874640
  C      -1.458019     -1.096424      4.288041
  F      -1.597459     -1.534777      5.566295
  S      -0.361576      0.050985      3.942769
  C      -6.960522     -5.068091      3.675570
  C      -7.880753     -5.981288      4.238599
  C      -9.031803     -5.556322      4.884170
  C      -9.307909     -4.188592      4.957037
  F     -10.418335     -3.781124      5.604082
  C      -8.472843     -3.253370      4.387467
  C      -7.294061     -3.670816      3.734466
  C      -6.459933     -2.703142      3.069587
  O      -5.290900     -2.958322      2.660188
  C      -6.929666     -1.333153      2.704957
  F      -5.956332     -0.422807      2.931463
  S      -8.319949     -0.945002      1.986887
  C      -2.201633     -5.221053      5.560481
  C      -0.861537     -5.523107      5.905454
  C      -0.309826     -5.138143      7.115126
  C      -1.113320     -4.451492      8.028334
  F      -0.574961     -4.053157      9.201001
  C      -2.428771     -4.149836      7.757064
  C      -3.003964     -4.521268      6.522114
  C      -4.367167     -4.162390      6.225896
  O      -4.764749     -3.980190      5.000304
  C      -5.399712     -3.995342      7.233713
  F      -6.477502     -3.324457      6.731443
  S      -5.475400     -4.592835      8.753980
  H      -3.570364     -2.803752     -0.996226
  H      -3.446153     -0.442187     -1.636430
  H      -2.380940      0.648579      2.369308
  H      -7.662286     -7.046822      4.217584
  H      -9.711212     -6.271357      5.349157
  H      -8.719569     -2.196675      4.465996
  H      -0.217958     -6.026772      5.187787
  H       0.735311     -5.342621      7.347527
  H      -3.009275     -3.593831      8.488970
  N      -5.067559     -7.962883      5.830259
  H      -5.913345     -8.534235      5.902295
  H      -5.226575     -7.157975      6.443022
  H      -4.325606     -8.507559      6.277354
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.680351694275
  N      -3.135180     -3.829435      1.429174
  C      -3.038051     -4.754964      0.296756
  C      -2.662120     -6.102069      0.841438
  N      -3.599345     -6.434576      1.944453
  C      -4.885671     -6.944445      1.404127
  C      -5.911187     -6.864152      2.503615
  N      -5.809254     -5.518041      3.077045
  Mo     -3.988575     -4.546571      3.211973
  N      -2.696321     -5.624166      4.331959
  C      -2.006502     -6.779421      3.740751
  C      -2.993751     -7.461167      2.836385
  H      -1.694626     -7.480160      4.528426
  H      -1.099218     -6.458194      3.201319
  H      -3.786211     -7.898871      3.456977
  H      -2.529562     -8.249664      2.222723
  H      -6.915606     -7.027091      2.086305
  H      -5.735771     -7.626342      3.283303
  H      -5.188464     -6.307030      0.563570
  H      -4.747627     -7.973984      1.036389
  H      -2.267926     -4.416736     -0.412424
  H      -3.992757     -4.809478     -0.257217
  H      -1.645855     -6.064303      1.252434
  H      -2.701360     -6.888660      0.070905
  C      -3.038273     -2.495523      1.095408
  C      -3.281422     -2.072332     -0.240416
  C      -3.216893     -0.743919     -0.614713
  C      -2.880976      0.220081      0.343384
  F      -2.856289      1.519698     -0.022710
  C      -2.597375     -0.124987      1.642392
  C      -2.655975     -1.478814      2.043453
  C      -2.324278     -1.868792      3.381607
  O      -2.744201     -2.968743      3.876827
  C      -1.444451     -1.091298      4.284041
  F      -1.594247     -1.519244      5.564149
  S      -0.332246      0.037281      3.932105
  C      -6.960728     -5.052804      3.685353
  C      -7.881480     -5.959908      4.258689
  C      -9.033300     -5.527775      4.897715
  C      -9.312493     -4.159611      4.952473
  F     -10.424844     -3.745832      5.591970
  C      -8.477984     -3.230673      4.371951
  C      -7.297156     -3.655557      3.727430
  C      -6.465635     -2.697086      3.048266
  O      -5.297329     -2.952979      2.640658
  C      -6.941832     -1.332990      2.663038
  F      -5.980224     -0.412970      2.896712
  S      -8.319251     -0.969469      1.910248
  C      -2.198298     -5.217453      5.562188
  C      -0.858259     -5.513912      5.912579
  C      -0.315682     -5.136129      7.128662
  C      -1.128571     -4.462028      8.042809
  F      -0.599378     -4.070335      9.221888
  C      -2.444498     -4.165544      7.765885
  C      -3.009159     -4.529311      6.524626
  C      -4.373568     -4.174382      6.223483
  O      -4.759174     -3.960951      4.998895
  C      -5.415111     -4.046610      7.228207
  F      -6.500294     -3.382793      6.733968
  S      -5.488208     -4.678284      8.734777
  H      -3.587472     -2.796625     -0.991180
  H      -3.451779     -0.437304     -1.634514
  H      -2.351591      0.651437      2.362306
  H      -7.661618     -7.025448      4.252131
  H      -9.711153     -6.238041      5.372289
  H      -8.727782     -2.173521      4.434661
  H      -0.209481     -6.007670      5.192501
  H       0.729235     -5.336376      7.365741
  H      -3.031720     -3.617867      8.498885
  N      -5.045756     -8.008748      5.820187
  H      -5.888993     -8.581666      5.911051
  H      -5.194713     -7.201271      6.432617
  H      -4.296439     -8.549993      6.259470
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.680476558184
  N      -3.137204     -3.823654      1.429855
  C      -3.054675     -4.749954      0.296446
  C      -2.675047     -6.097337      0.837457
  N      -3.601495     -6.430478      1.949762
  C      -4.891279     -6.943922      1.421778
  C      -5.906666     -6.862531      2.530694
  N      -5.809587     -5.510464      3.089137
  Mo     -3.987240     -4.540404      3.214773
  N      -2.690819     -5.617878      4.330375
  C      -1.995552     -6.766241      3.735094
  C      -2.983472     -7.454439      2.836024
  H      -1.671455     -7.466637      4.518158
  H      -1.093950     -6.437793      3.190050
  H      -3.768674     -7.901021      3.459652
  H      -2.515998     -8.238235      2.218718
  H      -6.913078     -7.038871      2.123294
  H      -5.716774     -7.615999      3.315485
  H      -5.201438     -6.310105      0.581165
  H      -4.756965     -7.974671      1.055572
  H      -2.290234     -4.414674     -0.420305
  H      -4.014976     -4.800397     -0.248205
  H      -1.654851     -6.057696      1.238718
  H      -2.719998     -6.885361      0.068851
  C      -3.038508     -2.490858      1.094516
  C      -3.286798     -2.066817     -0.240229
  C      -3.216973     -0.738864     -0.614941
  C      -2.870457      0.224154      0.340387
  F      -2.840284      1.523159     -0.027236
  C      -2.582552     -0.121459      1.638419
  C      -2.647152     -1.474735      2.040162
  C      -2.315188     -1.865834      3.377455
  O      -2.741396     -2.961010      3.877026
  C      -1.425854     -1.092062      4.275982
  F      -1.582962     -1.508905      5.558649
  S      -0.297002      0.015566      3.914323
  C      -6.959437     -5.040330      3.694128
  C      -7.880063     -5.942185      4.278056
  C      -9.029474     -5.503087      4.915605
  C      -9.309106     -4.134128      4.957843
  F     -10.419976     -3.714766      5.595985
  C      -8.476462     -3.210812      4.365878
  C      -7.297016     -3.642929      3.723687
  C      -6.469566     -2.693161      3.029039
  O      -5.299930     -2.945942      2.624356
  C      -6.956362     -1.337692      2.619460
  F      -6.008263     -0.404724      2.854127
  S      -8.323689     -1.004719      1.836326
  C      -2.198996     -5.214165      5.564155
  C      -0.859142     -5.505799      5.920158
  C      -0.325268     -5.132604      7.141441
  C      -1.145782     -4.467803      8.055667
  F      -0.624247     -4.080397      9.239358
  C      -2.462295     -4.176499      7.773467
  C      -3.016490     -4.535923      6.527182
  C      -4.382532     -4.187419      6.220825
  O      -4.758222     -3.947684      4.998347
  C      -5.431316     -4.097568      7.223087
  F      -6.519675     -3.430812      6.741242
  S      -5.500927     -4.771104      8.711063
  H      -3.600769     -2.789997     -0.988784
  H      -3.456193     -0.431176     -1.633464
  H      -2.329893      0.654162      2.356863
  H      -7.658336     -7.007461      4.282231
  H      -9.705531     -6.208291      5.400296
  H      -8.727572     -2.153290      4.417084
  H      -0.205163     -5.991673      5.199243
  H       0.719077     -5.329189      7.384227
  H      -3.056282     -3.634605      8.505526
  N      -5.028594     -8.047924      5.810599
  H      -5.869721     -8.621234      5.918864
  H      -5.166398     -7.237733      6.422414
  H      -4.273126     -8.587502      6.241883
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.680542112706
  N      -3.140693     -3.819333      1.430877
  C      -3.063796     -4.746451      0.296961
  C      -2.682328     -6.093647      0.836932
  N      -3.603379     -6.426195      1.953904
  C      -4.895143     -6.940546      1.431435
  C      -5.904286     -6.861386      2.546189
  N      -5.809729     -5.507156      3.097859
  Mo     -3.987273     -4.534846      3.216840
  N      -2.690010     -5.612926      4.330057
  C      -1.991808     -6.757743      3.733336
  C      -2.980675     -7.449255      2.837791
  H      -1.660640     -7.457057      4.514392
  H      -1.093260     -6.426286      3.184684
  H      -3.762323     -7.897605      3.464722
  H      -2.513752     -8.232566      2.219460
  H      -6.911855     -7.046434      2.145404
  H      -5.704193     -7.611186      3.332017
  H      -5.209846     -6.305696      0.593302
  H      -4.762638     -7.970638      1.062490
  H      -2.300341     -4.412315     -0.421489
  H      -4.025288     -4.793568     -0.245658
  H      -1.660029     -6.052597      1.232799
  H      -2.730192     -6.883384      0.070342
  C      -3.038734     -2.487430      1.093898
  C      -3.288541     -2.062794     -0.240352
  C      -3.214537     -0.734950     -0.614659
  C      -2.862186      0.226863      0.339728
  F      -2.828192      1.525628     -0.028310
  C      -2.572196     -0.119515      1.637169
  C      -2.641353     -1.472540      2.038738
  C      -2.307605     -1.865296      3.374921
  O      -2.739578     -2.957045      3.877144
  C      -1.409704     -1.096240      4.268712
  F      -1.569118     -1.504754      5.553769
  S      -0.268736     -0.004705      3.897437
  C      -6.958759     -5.034512      3.700764
  C      -7.880523     -5.933724      4.288630
  C      -9.028443     -5.490417      4.924836
  C      -9.307464     -4.120727      4.960969
  F     -10.417561     -3.698520      5.598428
  C      -8.475592     -3.200548      4.363373
  C      -7.296510     -3.636939      3.723484
  C      -6.472450     -2.692307      3.018931
  O      -5.300466     -2.939580      2.617526
  C      -6.970540     -1.345415      2.589614
  F      -6.033788     -0.400358      2.819780
  S      -8.333826     -1.039217      1.789597
  C      -2.200381     -5.211483      5.565581
  C      -0.859917     -5.499093      5.922956
  C      -0.330336     -5.127806      7.146629
  C      -1.154475     -4.469091      8.062052
  F      -0.636236     -4.083884      9.247686
  C      -2.472029     -4.182144      7.778498
  C      -3.020707     -4.540039      6.529873
  C      -4.388055     -4.196055      6.221179
  O      -4.759343     -3.940658      5.000768
  C      -5.439227     -4.128417      7.223049
  F      -6.526662     -3.451216      6.754360
  S      -5.507361     -4.837085      8.694205
  H      -3.606843     -2.785007     -0.987970
  H      -3.455044     -0.425704     -1.632420
  H      -2.315321      0.655276      2.355110
  H      -7.657637     -6.998813      4.297108
  H      -9.704873     -6.192250      5.413928
  H      -8.727029     -2.142725      4.408240
  H      -0.202662     -5.979784      5.201453
  H       0.713953     -5.321387      7.392227
  H      -3.070289     -3.644167      8.510085
  N      -5.019729     -8.069951      5.803728
  H      -5.860217     -8.641966      5.924336
  H      -5.148553     -7.257542      6.414700
  H      -4.260434     -8.609741      6.228391
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.680578930870
  N      -3.142964     -3.817245      1.430646
  C      -3.068279     -4.744900      0.296405
  C      -2.685773     -6.091838      0.836308
  N      -3.604243     -6.423333      1.955504
  C      -4.896896     -6.938514      1.435156
  C      -5.903338     -6.861555      2.552597
  N      -5.809841     -5.506767      3.102134
  Mo     -3.987567     -4.530901      3.217017
  N      -2.691426     -5.609053      4.329742
  C      -1.990805     -6.752129      3.732692
  C      -2.979923     -7.445805      2.839002
  H      -1.656155     -7.449727      4.513754
  H      -1.093966     -6.419028      3.182101
  H      -3.759934     -7.893330      3.468593
  H      -2.514438     -8.229855      2.220614
  H      -6.911443     -7.051094      2.155478
  H      -5.697613     -7.609924      3.338429
  H      -5.214322     -6.301746      0.599480
  H      -4.763916     -7.967556      1.063514
  H      -2.304739     -4.410876     -0.422076
  H      -4.029812     -4.790195     -0.246027
  H      -1.662273     -6.050590      1.229050
  H      -2.735786     -6.882571      0.070879
  C      -3.037429     -2.485862      1.092466
  C      -3.287001     -2.060839     -0.241659
  C      -3.209981     -0.733058     -0.615602
  C      -2.855020      0.227769      0.338799
  F      -2.818705      1.526538     -0.029138
  C      -2.564573     -0.119236      1.635947
  C      -2.636667     -1.472216      2.037281
  C      -2.302104     -1.865822      3.373050
  O      -2.739141     -2.955159      3.876547
  C      -1.399177     -1.100899      4.263843
  F      -1.560600     -1.503163      5.550642
  S      -0.250340     -0.019370      3.886844
  C      -6.958157     -5.033425      3.704919
  C      -7.879963     -5.931412      4.295469
  C      -9.025597     -5.485809      4.933441
  C      -9.302991     -4.115468      4.968776
  F     -10.411040     -3.691994      5.609015
  C      -8.472335     -3.196813      4.367613
  C      -7.295023     -3.635442      3.725785
  C      -6.474388     -2.693110      3.014689
  O      -5.300875     -2.935534      2.615010
  C      -6.981185     -1.352348      2.573428
  F      -6.052366     -0.398661      2.798998
  S      -8.344982     -1.063520      1.768220
  C      -2.202818     -5.208838      5.566376
  C      -0.861408     -5.492125      5.923401
  C      -0.334831     -5.122495      7.148900
  C      -1.162212     -4.470559      8.066227
  F      -0.646676     -4.088120      9.253857
  C      -2.480742     -4.187669      7.782504
  C      -3.025781     -4.543175      6.531686
  C      -4.393279     -4.199938      6.221327
  O      -4.761975     -3.936114      5.001929
  C      -5.445530     -4.139952      7.221980
  F      -6.529358     -3.451143      6.761672
  S      -5.516336     -4.868819      8.683051
  H      -3.607446     -2.782234     -0.989109
  H      -3.450089     -0.422569     -1.633071
  H      -2.305651      0.654959      2.353835
  H      -7.656787     -6.996446      4.304666
  H      -9.702252     -6.185645      5.425089
  H      -8.722544     -2.138623      4.411354
  H      -0.200990     -5.968012      5.201592
  H       0.709776     -5.312815      7.395773
  H      -3.082807     -3.654901      8.514825
  N      -5.015584     -8.080010      5.795724
  H      -5.856118     -8.650188      5.924307
  H      -5.138827     -7.265753      6.405383
  H      -4.253930     -8.620022      6.215870
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.680606445910
  N      -3.144590     -3.816397      1.431006
  C      -3.071407     -4.744214      0.296405
  C      -2.688165     -6.090963      0.836108
  N      -3.604839     -6.421450      1.956841
  C      -4.897913     -6.937917      1.437899
  C      -5.902725     -6.862373      2.556906
  N      -5.809741     -5.507283      3.105631
  Mo     -3.987647     -4.528053      3.217719
  N      -2.693131     -5.606088      4.330111
  C      -1.990360     -6.748152      3.732799
  C      -2.979519     -7.443415      2.840367
  H      -1.653924     -7.443807      4.514755
  H      -1.094869     -6.413578      3.180977
  H      -3.758569     -7.889652      3.472133
  H      -2.515518     -8.228058      2.221751
  H      -6.911322     -7.054296      2.162482
  H      -5.693342     -7.609416      3.343110
  H      -5.217544     -6.299642      0.604171
  H      -4.763259     -7.966067      1.064677
  H      -2.308209     -4.409759     -0.422222
  H      -4.033198     -4.788856     -0.245403
  H      -1.663712     -6.050433      1.226385
  H      -2.740478     -6.881879      0.070969
  C      -3.035936     -2.485190      1.092089
  C      -3.285935     -2.059714     -0.241753
  C      -3.206064     -0.732087     -0.615682
  C      -2.847985      0.227724      0.338572
  F      -2.809269      1.526522     -0.029262
  C      -2.556709     -0.119969      1.635283
  C      -2.631773     -1.472865      2.036616
  C      -2.296806     -1.866762      3.372314
  O      -2.738751     -2.953847      3.876787
  C      -1.390245     -1.105575      4.260854
  F      -1.552689     -1.503403      5.548877
  S      -0.235665     -0.031047      3.879842
  C      -6.957838     -5.034303      3.708593
  C      -7.879863     -5.932122      4.299253
  C      -9.024926     -5.485883      4.937457
  C      -9.301819     -4.115301      4.972656
  F     -10.409320     -3.691861      5.614045
  C      -8.471955     -3.197086      4.370206
  C      -7.294761     -3.636247      3.728240
  C      -6.476910     -2.694338      3.013657
  O      -5.302187     -2.932188      2.615563
  C      -6.991070     -1.358339      2.564996
  F      -6.067867     -0.398163      2.785032
  S      -8.357581     -1.081837      1.760155
  C      -2.204393     -5.206505      5.567238
  C      -0.861786     -5.485725      5.922080
  C      -0.336345     -5.117653      7.148623
  C      -1.165860     -4.472155      8.068454
  F      -0.651613     -4.092374      9.257543
  C      -2.485355     -4.192645      7.786001
  C      -3.029191     -4.545718      6.533716
  C      -4.396140     -4.200564      6.222804
  O      -4.763361     -3.931731      5.003841
  C      -5.448782     -4.140615      7.222075
  F      -6.527407     -3.439686      6.767724
  S      -5.526180     -4.883696      8.675923
  H      -3.608829     -2.780211     -0.988991
  H      -3.446013     -0.420597     -1.632859
  H      -2.295143      0.653580      2.352934
  H      -7.656669     -6.997145      4.307955
  H      -9.702344     -6.184860      5.429256
  H      -8.721444     -2.138678      4.413547
  H      -0.199128     -5.957242      5.199467
  H       0.709005     -5.304653      7.394890
  H      -3.089835     -3.664996      8.519980
  N      -5.014571     -8.083232      5.785647
  H      -5.855745     -8.650900      5.920873
  H      -5.133049     -7.267235      6.393919
  H      -4.251204     -8.623723      6.201922
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.680627065010
  N      -3.144807     -3.816651      1.430662
  C      -3.072783     -4.744295      0.295816
  C      -2.688926     -6.090940      0.835275
  N      -3.604400     -6.420710      1.957058
  C      -4.897576     -6.938524      1.439087
  C      -5.901670     -6.863213      2.558685
  N      -5.808893     -5.507741      3.107171
  Mo     -3.987101     -4.526337      3.217553
  N      -2.694414     -5.604089      4.330400
  C      -1.989482     -6.745421      3.732919
  C      -2.978059     -7.442006      2.840848
  H      -1.652407     -7.439578      4.515859
  H      -1.094939     -6.409054      3.180826
  H      -3.756667     -7.887873      3.473488
  H      -2.514302     -8.226468      2.221915
  H      -6.910626     -7.055535      2.165614
  H      -5.690770     -7.608904      3.345799
  H      -5.218491     -6.299815      0.606145
  H      -4.761163     -7.966335      1.065865
  H      -2.310644     -4.409223     -0.423562
  H      -4.035344     -4.789489     -0.244529
  H      -1.663828     -6.051343      1.223914
  H      -2.743113     -6.881503      0.069849
  C      -3.034669     -2.485272      1.091565
  C      -3.286631     -2.059452     -0.241720
  C      -3.204789     -0.732065     -0.616123
  C      -2.842863      0.226997      0.337426
  F      -2.802115      1.525740     -0.030554
  C      -2.549867     -0.121193      1.633587
  C      -2.627236     -1.473909      2.035278
  C      -2.292441     -1.867521      3.371288
  O      -2.738465     -2.952618      3.876679
  C      -1.383565     -1.109032      4.258658
  F      -1.546722     -1.504378      5.547275
  S      -0.225651     -0.038249      3.875803
  C      -6.956712     -5.035505      3.711212
  C      -7.877104     -5.933434      4.304027
  C      -9.021287     -5.487434      4.944014
  C      -9.298681     -4.116963      4.979121
  F     -10.405033     -3.693923      5.622925
  C      -8.470774     -3.198744      4.374233
  C      -7.294481     -3.637620      3.730115
  C      -6.479281     -2.695095      3.013100
  O      -5.304177     -2.930027      2.615481
  C      -6.998160     -1.361809      2.561591
  F      -6.078052     -0.397962      2.777662
  S      -8.367851     -1.091423      1.759895
  C      -2.206405     -5.204616      5.568245
  C      -0.863185     -5.480915      5.922136
  C      -0.339224     -5.114908      7.150052
  C      -1.171225     -4.475217      8.071601
  F      -0.658909     -4.098610      9.262655
  C      -2.491047     -4.197744      7.789269
  C      -3.033452     -4.547447      6.535062
  C      -4.399107     -4.198935      6.223005
  O      -4.764317     -3.927449      5.003881
  C      -5.452975     -4.135751      7.220012
  F      -6.526389     -3.425634      6.767879
  S      -5.538259     -4.886255      8.669991
  H      -3.612412     -2.779287     -0.988363
  H      -3.445752     -0.420112     -1.632900
  H      -2.285209      0.651849      2.350645
  H      -7.653504     -6.998335      4.312948
  H      -9.697858     -6.186216      5.437237
  H      -8.720022     -2.140305      4.417779
  H      -0.198517     -5.948790      5.199036
  H       0.706642     -5.299406      7.395964
  H      -3.097549     -3.674608      8.524803
  N      -5.015428     -8.082962      5.773344
  H      -5.857165     -8.648384      5.913985
  H      -5.130182     -7.265167      6.379912
  H      -4.250825     -8.623449      6.187153
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.680645689577
  N      -3.144343     -3.817436      1.430819
  C      -3.072752     -4.744595      0.295765
  C      -2.688479     -6.091212      0.834941
  N      -3.603438     -6.420502      1.957261
  C      -4.896598     -6.939044      1.439811
  C      -5.900190     -6.863547      2.559619
  N      -5.807092     -5.507890      3.108546
  Mo     -3.985953     -4.525346      3.217672
  N      -2.695348     -5.603146      4.331212
  C      -1.988814     -6.744071      3.733653
  C      -2.976643     -7.441329      2.841389
  H      -1.651873     -7.437451      4.517280
  H      -1.094799     -6.405966      3.181961
  H      -3.755455     -7.887240      3.473810
  H      -2.512337     -8.225245      2.222220
  H      -6.909553     -7.054618      2.167035
  H      -5.689165     -7.608279      3.347568
  H      -5.217986     -6.300408      0.606985
  H      -4.759050     -7.966864      1.067238
  H      -2.311937     -4.408681     -0.424512
  H      -4.036198     -4.791128     -0.242970
  H      -1.663068     -6.052456      1.222827
  H      -2.743858     -6.881167      0.068947
  C      -3.034423     -2.485570      1.091963
  C      -3.290208     -2.059508     -0.240385
  C      -3.207289     -0.732369     -0.615561
  C      -2.840340      0.226093      0.336636
  F      -2.797898      1.524691     -0.031681
  C      -2.544204     -0.122491      1.632028
  C      -2.623277     -1.474925      2.034262
  C      -2.288266     -1.868234      3.370524
  O      -2.737775     -2.951456      3.876935
  C      -1.376882     -1.112030      4.256833
  F      -1.538977     -1.507185      5.545555
  S      -0.217446     -0.043004      3.872708
  C      -6.954882     -5.036601      3.713727
  C      -7.872822     -5.935203      4.308778
  C      -9.017432     -5.490571      4.949251
  C      -9.297444     -4.120715      4.982456
  F     -10.403934     -3.698722      5.626790
  C      -8.471866     -3.201928      4.375212
  C      -7.295204     -3.639436      3.730730
  C      -6.481889     -2.695399      3.012994
  O      -5.306599     -2.928226      2.615722
  C      -7.003811     -1.363638      2.561157
  F      -6.084960     -0.397966      2.773796
  S      -8.376022     -1.096037      1.762515
  C      -2.208057     -5.203639      5.569669
  C      -0.864718     -5.478915      5.923147
  C      -0.341433     -5.114942      7.152060
  C      -1.174874     -4.478689      8.074626
  F      -0.663772     -4.104911      9.267230
  C      -2.494501     -4.201318      7.792061
  C      -3.036340     -4.548053      6.536441
  C      -4.400355     -4.195407      6.223407
  O      -4.763878     -3.923248      5.003932
  C      -5.455216     -4.126596      7.218844
  F      -6.522989     -3.408123      6.767525
  S      -5.548481     -4.881281      8.666437
  H      -3.619549     -2.778939     -0.985905
  H      -3.450846     -0.420291     -1.631663
  H      -2.275623      0.650092      2.348114
  H      -7.647896     -6.999800      4.318885
  H      -9.692353     -6.189899      5.443931
  H      -8.722591     -2.143810      4.417580
  H      -0.199169     -5.944676      5.199516
  H       0.704722     -5.298414      7.397398
  H      -3.101664     -3.680549      8.528726
  N      -5.018367     -8.080471      5.759486
  H      -5.860642     -8.643669      5.905749
  H      -5.129161     -7.260306      6.363595
  H      -4.252756     -8.620686      6.171715
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.680663755014
  N      -3.143180     -3.818432      1.430552
  C      -3.071031     -4.744993      0.295397
  C      -2.686513     -6.091616      0.834563
  N      -3.601842     -6.420571      1.956738
  C      -4.894969     -6.938820      1.439092
  C      -5.898484     -6.863178      2.558734
  N      -5.804351     -5.507805      3.109148
  Mo     -3.984339     -4.524846      3.216976
  N      -2.696308     -5.602994      4.332019
  C      -1.988724     -6.743744      3.734662
  C      -2.975485     -7.441135      2.841494
  H      -1.652365     -7.437243      4.518405
  H      -1.094670     -6.404210      3.184023
  H      -3.755158     -7.887410      3.472601
  H      -2.509787     -8.224463      2.222600
  H      -6.908184     -7.051587      2.165648
  H      -5.688659     -7.608072      3.346759
  H      -5.215884     -6.300463      0.605890
  H      -4.757385     -7.966864      1.067149
  H      -2.311262     -4.408191     -0.425489
  H      -4.035034     -4.793194     -0.242348
  H      -1.661212     -6.053187      1.222801
  H      -2.741983     -6.881153      0.068160
  C      -3.034949     -2.485898      1.092154
  C      -3.295319     -2.059819     -0.239131
  C      -3.212375     -0.732849     -0.615144
  C      -2.840510      0.225271      0.335411
  F      -2.797045      1.523668     -0.033331
  C      -2.540664     -0.123489      1.630037
  C      -2.620517     -1.475594      2.032866
  C      -2.285015     -1.868726      3.369261
  O      -2.737194     -2.950391      3.876599
  C      -1.371218     -1.114166      4.254679
  F      -1.530714     -1.511251      5.543090
  S      -0.212233     -0.044829      3.869833
  C      -6.951946     -5.037280      3.715998
  C      -7.865915     -5.936635      4.315443
  C      -9.010590     -5.493722      4.957389
  C      -9.294300     -4.124727      4.987633
  F     -10.400640     -3.703781      5.632862
  C      -8.472048     -3.205244      4.376626
  C      -7.295564     -3.641078      3.730771
  C      -6.483992     -2.695411      3.012362
  O      -5.308943     -2.927248      2.614584
  C      -7.007195     -1.363984      2.561961
  F      -6.088581     -0.397927      2.773596
  S      -8.380462     -1.096443      1.764829
  C      -2.210487     -5.203528      5.571329
  C      -0.867755     -5.479703      5.926232
  C      -0.345516     -5.117630      7.156192
  C      -1.180035     -4.482348      8.078476
  F      -0.670406     -4.110930      9.272535
  C      -2.498817     -4.203290      7.794252
  C      -3.039596     -4.547539      6.537304
  C      -4.401832     -4.190806      6.222532
  O      -4.763390     -3.919388      5.002599
  C      -5.458077     -4.116160      7.216726
  F      -6.520397     -3.390942      6.764588
  S      -5.557965     -4.871983      8.663252
  H      -3.627933     -2.779250     -0.983260
  H      -3.459379     -0.420954     -1.630459
  H      -2.268351      0.648797      2.345030
  H      -7.638627     -7.000708      4.327852
  H      -9.682315     -6.193849      5.455258
  H      -8.725303     -2.147691      4.417187
  H      -0.201839     -5.944917      5.202605
  H       0.700396     -5.301793      7.401944
  H      -3.106047     -3.682650      8.530988
  N      -5.022061     -8.078697      5.745207
  H      -5.864321     -8.640243      5.897736
  H      -5.129118     -7.255082      6.345257
  H      -4.255378     -8.617582      6.157215
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.680679185127
  N      -3.142005     -3.819217      1.430674
  C      -3.067711     -4.745241      0.295508
  C      -2.683404     -6.091855      0.835083
  N      -3.600298     -6.420592      1.956138
  C      -4.893409     -6.937174      1.437264
  C      -5.897269     -6.861961      2.556472
  N      -5.801196     -5.507699      3.109793
  Mo     -3.982655     -4.524865      3.216355
  N      -2.697258     -5.603837      4.333193
  C      -1.990042     -6.745040      3.736334
  C      -2.975942     -7.441515      2.841735
  H      -1.654891     -7.439590      4.519676
  H      -1.095146     -6.405436      3.187092
  H      -3.757173     -7.887683      3.470946
  H      -2.508938     -8.224822      2.223730
  H      -6.907224     -7.046754      2.162166
  H      -5.689597     -7.608756      3.343151
  H      -5.213007     -6.298685      0.603707
  H      -4.756992     -7.965361      1.065094
  H      -2.307856     -4.407589     -0.424875
  H      -4.031276     -4.794800     -0.243003
  H      -1.658739     -6.053134      1.225009
  H      -2.737607     -6.881402      0.068644
  C      -3.036338     -2.486029      1.092650
  C      -3.300690     -2.060258     -0.237767
  C      -3.219023     -0.733278     -0.614341
  C      -2.844156      0.224878      0.334876
  F      -2.801132      1.523146     -0.034110
  C      -2.540932     -0.123759      1.628921
  C      -2.619970     -1.475641      2.032120
  C      -2.283150     -1.868997      3.368283
  O      -2.736573     -2.949849      3.876165
  C      -1.367000     -1.115480      4.252635
  F      -1.521984     -1.516448      5.540450
  S      -0.210555     -0.043742      3.867222
  C      -6.948801     -5.037695      3.717974
  C      -7.859219     -5.938060      4.320824
  C      -9.004679     -5.497118      4.963081
  C      -9.292584     -4.129070      4.989737
  F     -10.399738     -3.709291      5.634172
  C      -8.473075     -3.208679      4.375959
  C      -7.295913     -3.642586      3.730369
  C      -6.485233     -2.695484      3.012129
  O      -5.310527     -2.927086      2.613517
  C      -7.008324     -1.363517      2.563970
  F      -6.089314     -0.398052      2.776769
  S      -8.380891     -1.094624      1.766023
  C      -2.212395     -5.204664      5.572996
  C      -0.870761     -5.484030      5.930004
  C      -0.348708     -5.122900      7.160264
  C      -1.182589     -4.484821      8.081270
  F      -0.673300     -4.114241      9.275730
  C      -2.500147     -4.202207      7.795145
  C      -3.040676     -4.545737      6.537914
  C      -4.401539     -4.185706      6.221746
  O      -4.762235     -3.916764      5.001486
  C      -5.458263     -4.105235      7.216249
  F      -6.516190     -3.375087      6.762772
  S      -5.561948     -4.859960      8.662676
  H      -3.635134     -2.780163     -0.980657
  H      -3.469299     -0.421770     -1.628969
  H      -2.266415      0.648518      2.343069
  H      -7.629052     -7.001513      4.335461
  H      -9.673354     -6.198290      5.463563
  H      -8.729733     -2.151858      4.414023
  H      -0.205703     -5.951056      5.206765
  H       0.696512     -5.309812      7.406816
  H      -3.106150     -3.678759      8.530925
  N      -5.026150     -8.077442      5.734263
  H      -5.867928     -8.637939      5.893330
  H      -5.130265     -7.249407      6.328663
  H      -4.258428     -8.614018      6.147503
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.680692834787
  N      -3.141103     -3.819588      1.430599
  C      -3.063727     -4.745338      0.295507
  C      -2.680006     -6.091893      0.835883
  N      -3.599141     -6.420472      1.955207
  C      -4.892236     -6.934712      1.434461
  C      -5.896900     -6.860460      2.553073
  N      -5.798521     -5.507870      3.110112
  Mo     -3.981360     -4.525236      3.215430
  N      -2.698262     -5.605140      4.334298
  C      -1.992390     -6.747190      3.738067
  C      -2.977632     -7.442166      2.841713
  H      -1.658780     -7.443235      4.520788
  H      -1.096089     -6.408803      3.190240
  H      -3.760584     -7.887858      3.469057
  H      -2.509760     -8.225987      2.224943
  H      -6.906948     -7.041781      2.157297
  H      -5.691617     -7.610426      3.337290
  H      -5.210249     -6.295605      0.600809
  H      -4.757498     -7.962817      1.061172
  H      -2.302612     -4.407087     -0.423318
  H      -4.025941     -4.795512     -0.245363
  H      -1.656284     -6.052445      1.228242
  H      -2.732119     -6.881918      0.069842
  C      -3.037718     -2.485969      1.092650
  C      -3.303891     -2.060708     -0.237433
  C      -3.224070     -0.733569     -0.614132
  C      -2.849060      0.224913      0.334569
  F      -2.807517      1.523185     -0.034381
  C      -2.544079     -0.123384      1.628424
  C      -2.621345     -1.475201      2.031698
  C      -2.283016     -1.868987      3.367439
  O      -2.736359     -2.949848      3.875310
  C      -1.365449     -1.115707      4.250847
  F      -1.515242     -1.521277      5.537977
  S      -0.213058     -0.039902      3.865230
  C      -6.946120     -5.038083      3.719393
  C      -7.853853     -5.939241      4.324899
  C      -8.999535     -5.499636      4.967861
  C      -9.290245     -4.132194      4.992209
  F     -10.397794     -3.713166      5.636292
  C      -8.472725     -3.211105      4.376465
  C      -7.295422     -3.643691      3.730587
  C      -6.485406     -2.695991      3.012050
  O      -5.311306     -2.927978      2.611935
  C      -7.007766     -1.363053      2.565978
  F      -6.088820     -0.398257      2.782426
  S      -8.378438     -1.092722      1.765484
  C      -2.214018     -5.206420      5.574312
  C      -0.873693     -5.489875      5.933900
  C      -0.351689     -5.128692      7.164038
  C      -1.184135     -4.485753      8.083064
  F      -0.674729     -4.114622      9.277225
  C      -2.500395     -4.199121      7.794867
  C      -3.040828     -4.543369      6.537956
  C      -4.400890     -4.181246      6.220540
  O      -4.761428     -3.915264      5.000084
  C      -5.457705     -4.096629      7.215903
  F      -6.512958     -3.363783      6.760741
  S      -5.562621     -4.848755      8.662982
  H      -3.638105     -2.781333     -0.979728
  H      -3.476027     -0.422484     -1.628477
  H      -2.269481      0.649138      2.342279
  H      -7.621198     -7.002163      4.340865
  H      -9.665767     -6.201594      5.470488
  H      -8.732021     -2.154863      4.412977
  H      -0.209820     -5.960056      5.211624
  H       0.692542     -5.319233      7.412005
  H      -3.104872     -3.671518      8.528943
  N      -5.029238     -8.077986      5.727493
  H      -5.869943     -8.638181      5.893187
  H      -5.131986     -7.244800      6.314796
  H      -4.260288     -8.610877      6.143340
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.680705814518
  N      -3.140641     -3.819657      1.430827
  C      -3.059268     -4.745357      0.295857
  C      -2.676595     -6.091774      0.837372
  N      -3.598528     -6.420203      1.954440
  C      -4.891523     -6.931757      1.431231
  C      -5.897386     -6.858916      2.549066
  N      -5.796537     -5.508461      3.110530
  Mo     -3.980462     -4.525974      3.214866
  N      -2.699161     -5.606929      4.335686
  C      -1.995614     -6.750343      3.740128
  C      -2.980562     -7.443145      2.841796
  H      -1.664223     -7.448039      4.522394
  H      -1.097377     -6.414508      3.193731
  H      -3.765330     -7.887803      3.467559
  H      -2.512640     -8.227957      2.226282
  H      -6.907408     -7.037025      2.151758
  H      -5.694587     -7.612896      3.330067
  H      -5.207898     -6.291390      0.597943
  H      -4.758380     -7.959464      1.056034
  H      -2.295807     -4.406658     -0.420350
  H      -4.019319     -4.795507     -0.248746
  H      -1.654044     -6.051479      1.232702
  H      -2.726141     -6.882537      0.071955
  C      -3.038941     -2.485844      1.092638
  C      -3.304948     -2.061235     -0.237599
  C      -3.227511     -0.733822     -0.614038
  C      -2.855161      0.225234      0.335009
  F      -2.816330      1.523683     -0.033561
  C      -2.549851     -0.122566      1.628986
  C      -2.624248     -1.474527      2.032005
  C      -2.284011     -1.868883      3.367163
  O      -2.736144     -2.950515      3.874502
  C      -1.365720     -1.115469      4.249619
  F      -1.509712     -1.526061      5.536017
  S      -0.218533     -0.034161      3.864192
  C      -6.944337     -5.038882      3.720356
  C      -7.851096     -5.940835      4.326098
  C      -8.997138     -5.502134      4.969070
  C      -9.289160     -4.134941      4.992744
  F     -10.397308     -3.716552      5.636108
  C      -8.472287     -3.213190      4.376965
  C      -7.294560     -3.644853      3.731517
  C      -6.484865     -2.697129      3.012764
  O      -5.311440     -2.929607      2.610904
  C      -7.006647     -1.363217      2.568394
  F      -6.088381     -0.398738      2.789493
  S      -8.375053     -1.092217      1.764675
  C      -2.214595     -5.208660      5.575372
  C      -0.875575     -5.496827      5.937030
  C      -0.352897     -5.134678      7.166450
  C      -1.182846     -4.485381      8.083342
  F      -0.672377     -4.112605      9.276428
  C      -2.497902     -4.194500      7.793686
  C      -3.039069     -4.540594      6.537788
  C      -4.398764     -4.177035      6.219928
  O      -4.760326     -3.914619      4.999357
  C      -5.454637     -4.088355      7.216887
  F      -6.508671     -3.354373      6.760104
  S      -5.559167     -4.836511      8.665422
  H      -3.637095     -2.782710     -0.979970
  H      -3.479567     -0.423150     -1.628487
  H      -2.277213      0.650426      2.343075
  H      -7.616817     -7.003431      4.341842
  H      -9.662423     -6.204760      5.472014
  H      -8.733248     -2.157306      4.412998
  H      -0.213344     -5.971312      5.216069
  H       0.690266     -5.329336      7.415770
  H      -3.100430     -3.662060      8.525860
  N      -5.032004     -8.078484      5.723801
  H      -5.871264     -8.638694      5.896668
  H      -5.134941     -7.239268      6.302306
  H      -4.261565     -8.606127      6.143639
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.680720506887
  N      -3.140461     -3.819599      1.431029
  C      -3.054373     -4.745453      0.296247
  C      -2.673157     -6.091644      0.839242
  N      -3.598331     -6.419903      1.953627
  C      -4.891054     -6.928760      1.427392
  C      -5.898593     -6.857645      2.544158
  N      -5.795339     -5.509657      3.110701
  Mo     -3.979951     -4.527162      3.214369
  N      -2.700073     -5.609211      4.337272
  C      -1.999438     -6.754398      3.742414
  C      -2.984262     -7.444465      2.841743
  H      -1.671182     -7.453768      4.524593
  H      -1.098749     -6.422107      3.197716
  H      -3.770894     -7.887790      3.466109
  H      -2.516935     -8.230453      2.227270
  H      -6.908446     -7.032711      2.145154
  H      -5.698502     -7.616103      3.321574
  H      -5.205797     -6.286538      0.594906
  H      -4.758978     -7.955762      1.049763
  H      -2.287763     -4.406425     -0.416525
  H      -4.011706     -4.795194     -0.252992
  H      -1.651951     -6.050560      1.237946
  H      -2.719878     -6.883243      0.074524
  C      -3.039750     -2.485789      1.092413
  C      -3.303631     -2.061836     -0.238422
  C      -3.228764     -0.734083     -0.614286
  C      -2.861387      0.225672      0.335909
  F      -2.825952      1.524435     -0.032007
  C      -2.557191     -0.121597      1.630283
  C      -2.628225     -1.473859      2.032763
  C      -2.285984     -1.868791      3.367291
  O      -2.735949     -2.951904      3.873552
  C      -1.368032     -1.114767      4.249001
  F      -1.505463     -1.531068      5.534506
  S      -0.227558     -0.025986      3.864480
  C      -6.943344     -5.040450      3.720924
  C      -7.850353     -5.943091      4.325359
  C      -8.996210     -5.504737      4.968801
  C      -9.287730     -4.137377      4.994043
  F     -10.395884     -3.719459      5.637699
  C      -8.470666     -3.215069      4.379426
  C      -7.293035     -3.646355      3.733628
  C      -6.483840     -2.699123      3.014121
  O      -5.311345     -2.932111      2.609884
  C      -7.005584     -1.364344      2.571245
  F      -6.089011     -0.399549      2.798088
  S      -8.371756     -1.093668      1.764151
  C      -2.214605     -5.211157      5.576249
  C      -0.876888     -5.504241      5.939615
  C      -0.353202     -5.140349      7.167958
  C      -1.180132     -4.483871      8.082507
  F      -0.668064     -4.108588      9.274026
  C      -2.494052     -4.188807      7.791777
  C      -3.036482     -4.537516      6.537258
  C      -4.395989     -4.172720      6.219457
  O      -4.759273     -3.914332      4.998693
  C      -5.450430     -4.079714      7.217944
  F      -6.504258     -3.345801      6.759214
  S      -5.554070     -4.821915      8.669109
  H      -3.632121     -2.784128     -0.981582
  H      -3.479246     -0.423765     -1.629234
  H      -2.287999      0.651961      2.345066
  H      -7.615513     -7.005604      4.339299
  H      -9.661700     -6.207824      5.470832
  H      -8.731854     -2.159242      4.416656
  H      -0.216364     -5.983817      5.220476
  H       0.688880     -5.339132      7.418649
  H      -3.094525     -3.651317      8.521914
  N      -5.034870     -8.079067      5.720788
  H      -5.872003     -8.639587      5.902668
  H      -5.139800     -7.232059      6.287337
  H      -4.262269     -8.598540      6.146767
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.680737760121
  N      -3.140400     -3.819640      1.431489
  C      -3.049079     -4.745775      0.296998
  C      -2.669696     -6.091658      0.841752
  N      -3.598457     -6.419729      1.953136
  C      -4.890648     -6.926128      1.423288
  C      -5.900305     -6.856849      2.538551
  N      -5.795033     -5.511425      3.110531
  Mo     -3.979772     -4.528921      3.214332
  N      -2.700759     -5.612169      4.339128
  C      -2.003480     -6.759596      3.745051
  C      -2.988452     -7.446306      2.841814
  H      -1.679582     -7.460524      4.527743
  H      -1.099876     -6.431575      3.202503
  H      -3.777026     -7.887976      3.464949
  H      -2.522421     -8.233443      2.227866
  H      -6.909827     -7.028919      2.137527
  H      -5.703300     -7.619597      3.312650
  H      -5.203703     -6.281480      0.592017
  H      -4.758751     -7.952169      1.043039
  H      -2.278922     -4.406495     -0.411876
  H      -4.003499     -4.795079     -0.257154
  H      -1.649948     -6.050061      1.244081
  H      -2.713568     -6.883931      0.077544
  C      -3.040145     -2.486001      1.092465
  C      -3.300586     -2.062645     -0.239253
  C      -3.228674     -0.734521     -0.614322
  C      -2.868163      0.226070      0.337647
  F      -2.836983      1.525252     -0.029389
  C      -2.566045     -0.120669      1.632585
  C      -2.632966     -1.473410      2.034220
  C      -2.288519     -1.868900      3.368103
  O      -2.735217     -2.954261      3.872753
  C      -1.371879     -1.113987      4.249472
  F      -1.502400     -1.536585      5.533841
  S      -0.239308     -0.015968      3.866963
  C      -6.943301     -5.042922      3.720861
  C      -7.852108     -5.946231      4.321729
  C      -8.997674     -5.507854      4.965502
  C      -9.287069     -4.139997      4.994520
  F     -10.395015     -3.722585      5.638959
  C      -8.468739     -3.217134      4.382714
  C      -7.291247     -3.648430      3.736524
  C      -6.482456     -2.701823      3.016407
  O      -5.310934     -2.935125      2.609594
  C      -7.004778     -1.366401      2.575033
  F      -6.090505     -0.400782      2.807439
  S      -8.369272     -1.096846      1.765187
  C      -2.213565     -5.213787      5.576909
  C      -0.877011     -5.511727      5.941043
  C      -0.351589     -5.145481      7.167872
  C      -1.174960     -4.481545      8.080243
  F      -0.660488     -4.103269      9.269738
  C      -2.487907     -4.182535      7.789284
  C      -3.032506     -4.534249      6.536497
  C      -4.391887     -4.168204      6.219686
  O      -4.757825     -3.914660      4.998561
  C      -5.444039     -4.069494      7.219763
  F      -6.498809     -3.337382      6.758646
  S      -5.546406     -4.803085      8.675196
  H      -3.624258     -2.785656     -0.983789
  H      -3.476439     -0.424514     -1.630030
  H      -2.301486      0.653521      2.348389
  H      -7.618134     -7.008978      4.332196
  H      -9.664860     -6.211275      5.464810
  H      -8.728703     -2.161063      4.422632
  H      -0.218388     -5.996960      5.223994
  H       0.689585     -5.348049      7.419403
  H      -3.086122     -3.640201      8.517648
  N      -5.038714     -8.078160      5.717656
  H      -5.873025     -8.639224      5.910431
  H      -5.147918     -7.221535      6.268634
  H      -4.263344     -8.585874      6.152603
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.680756759233
  N      -3.140243     -3.820004      1.432013
  C      -3.044109     -4.746455      0.297931
  C      -2.666547     -6.092027      0.844442
  N      -3.598702     -6.419966      1.952982
  C      -4.890116     -6.924666      1.419358
  C      -5.902135     -6.856975      2.532705
  N      -5.795835     -5.513622      3.109478
  Mo     -3.980037     -4.531211      3.214625
  N      -2.701218     -5.615628      4.340781
  C      -2.006932     -6.765377      3.747591
  C      -2.992199     -7.448636      2.841921
  H      -1.688082     -7.467522      4.531344
  H      -1.100402     -6.441301      3.207586
  H      -3.782580     -7.888752      3.463947
  H      -2.527720     -8.236487      2.227774
  H      -6.911125     -7.026356      2.129278
  H      -5.708415     -7.622775      3.304713
  H      -5.201500     -6.277501      0.589391
  H      -4.757342     -7.949718      1.036966
  H      -2.270902     -4.407037     -0.407542
  H      -3.996166     -4.795708     -0.260175
  H      -1.648145     -6.050317      1.250103
  H      -2.707991     -6.884552      0.080321
  C      -3.040079     -2.486616      1.092967
  C      -3.296504     -2.063551     -0.239700
  C      -3.227336     -0.735092     -0.613875
  C      -2.873937      0.226255      0.340101
  F      -2.846699      1.525830     -0.026053
  C      -2.574450     -0.120157      1.635642
  C      -2.637644     -1.473430      2.036244
  C      -2.291368     -1.869410      3.369564
  O      -2.733881     -2.957599      3.872197
  C      -1.377278     -1.113093      4.251432
  F      -1.501555     -1.542015      5.534433
  S      -0.253069     -0.004987      3.872069
  C      -6.944209     -5.046071      3.719844
  C      -7.855718     -5.949839      4.316086
  C      -9.000569     -5.511059      4.960665
  C      -9.286562     -4.142492      4.995252
  F     -10.393730     -3.725528      5.641473
  C      -8.466381     -3.219189      4.387003
  C      -7.289499     -3.650919      3.739639
  C      -6.480955     -2.704755      3.019259
  O      -5.310299     -2.938179      2.610032
  C      -7.004062     -1.368859      2.579583
  F      -6.092035     -0.402310      2.816431
  S      -8.367800     -1.100363      1.768309
  C      -2.211948     -5.216101      5.577131
  C      -0.876169     -5.517758      5.940974
  C      -0.348492     -5.148744      7.166016
  C      -1.168481     -4.478311      8.076639
  F      -0.651146     -4.096809      9.263902
  C      -2.480801     -4.176416      7.786338
  C      -3.028240     -4.531276      6.535443
  C      -4.387567     -4.164288      6.220339
  O      -4.756529     -3.916042      4.998642
  C      -5.437253     -4.059222      7.221520
  F      -6.493896     -3.330799      6.757530
  S      -5.537936     -4.781493      8.682938
  H      -3.615200     -2.786972     -0.985968
  H      -3.471881     -0.425258     -1.630412
  H      -2.314422      0.654506      2.352573
  H      -7.624075     -7.013122      4.322131
  H      -9.670333     -6.214586      5.456373
  H      -8.723731     -2.162616      4.430786
  H      -0.219328     -6.008214      5.225895
  H       0.692205     -5.353841      7.417537
  H      -3.076824     -3.630015      8.513399
  N      -5.043679     -8.076017      5.713683
  H      -5.874436     -8.638131      5.918308
  H      -5.159840     -7.208677      6.246138
  H      -4.265220     -8.568361      6.160542
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.680775392560
  N      -3.139719     -3.820809      1.432766
  C      -3.040107     -4.747471      0.299166
  C      -2.663924     -6.092835      0.847076
  N      -3.598773     -6.420743      1.953387
  C      -4.889344     -6.924593      1.416399
  C      -5.903553     -6.857954      2.527683
  N      -5.797337     -5.515747      3.107680
  Mo     -3.980522     -4.533705      3.215424
  N      -2.701353     -5.619227      4.341963
  C      -2.009208     -6.771061      3.749802
  C      -2.994875     -7.451305      2.842290
  H      -1.695125     -7.473983      4.534830
  H      -1.100274     -6.449750      3.212337
  H      -3.786799     -7.890182      3.463306
  H      -2.531760     -8.239321      2.227381
  H      -6.911882     -7.025109      2.121650
  H      -5.712950     -7.624979      3.299281
  H      -5.199135     -6.275402      0.587422
  H      -4.755110     -7.948900      1.032810
  H      -2.265116     -4.408030     -0.404272
  H      -3.990914     -4.797286     -0.261024
  H      -1.646554     -6.051357      1.255291
  H      -2.703669     -6.885106      0.082561
  C      -3.039786     -2.487643      1.094266
  C      -3.293083     -2.064566     -0.239114
  C      -3.226508     -0.735839     -0.612453
  C      -2.879016      0.226156      0.343232
  F      -2.855206      1.526012     -0.022194
  C      -2.581681     -0.120113      1.639228
  C      -2.641527     -1.473910      2.038765
  C      -2.293842     -1.870390      3.371597
  O      -2.731639     -2.961605      3.872128
  C      -1.382784     -1.112485      4.254825
  F      -1.502896     -1.546718      5.536426
  S      -0.265639      0.004407      3.879273
  C      -6.945706     -5.049090      3.717838
  C      -7.860250     -5.953109      4.309189
  C      -9.004550     -5.513879      4.954309
  C      -9.287156     -4.144679      4.994483
  F     -10.393639     -3.728135      5.642265
  C      -8.464837     -3.221035      4.389973
  C      -7.288437     -3.653301      3.741708
  C      -6.479472     -2.707011      3.022255
  O      -5.309203     -2.940368      2.611656
  C      -7.002796     -1.370649      2.584502
  F      -6.091839     -0.403777      2.823581
  S      -8.366560     -1.102052      1.773149
  C      -2.209923     -5.217825      5.576856
  C      -0.874380     -5.521596      5.939352
  C      -0.343978     -5.149895      7.162485
  C      -1.161119     -4.474777      8.072163
  F      -0.640740     -4.090430      9.257274
  C      -2.473243     -4.171302      7.783380
  C      -3.023907     -4.528930      6.534379
  C      -4.383321     -4.161592      6.221554
  O      -4.755344     -3.918814      4.999179
  C      -5.430487     -4.049946      7.223713
  F      -6.489870     -3.327362      6.756505
  S      -5.528361     -4.759319      8.692126
  H      -3.607759     -2.788154     -0.986947
  H      -3.468696     -0.426085     -1.629574
  H      -2.325346      0.654846      2.357126
  H      -7.631794     -7.017089      4.311078
  H      -9.677144     -6.217385      5.446219
  H      -8.719219     -2.163907      4.437359
  H      -0.219247     -6.016080      5.225534
  H       0.696755     -5.356118      7.412923
  H      -3.067226     -3.621957      8.509845
  N      -5.049505     -8.072947      5.709083
  H      -5.876188     -8.636810      5.925139
  H      -5.174985     -7.194965      6.221667
  H      -4.268201     -8.547510      6.170014
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.680792195578
  N      -3.138978     -3.821956      1.433590
  C      -3.037727     -4.748661      0.300465
  C      -2.662084     -6.093980      0.849138
  N      -3.598556     -6.422064      1.954110
  C      -4.888425     -6.925766      1.414683
  C      -5.904384     -6.859567      2.524098
  N      -5.799155     -5.517489      3.105326
  Mo     -3.981180     -4.536037      3.216511
  N      -2.701461     -5.622422      4.342417
  C      -2.010243     -6.775691      3.751352
  C      -2.996182     -7.453980      2.842806
  H      -1.699398     -7.478947      4.537378
  H      -1.099889     -6.455444      3.215842
  H      -3.789204     -7.892235      3.462899
  H      -2.533722     -8.241689      2.227033
  H      -6.911999     -7.025260      2.115585
  H      -5.716227     -7.626197      3.296645
  H      -5.196820     -6.275561      0.586018
  H      -4.752873     -7.949766      1.030940
  H      -2.262475     -4.409289     -0.402638
  H      -3.988469     -4.799530     -0.259840
  H      -1.645316     -6.052784      1.258847
  H      -2.700881     -6.885672      0.083955
  C      -3.039554     -2.488899      1.096137
  C      -3.291071     -2.065496     -0.237620
  C      -3.226297     -0.736584     -0.610256
  C      -2.882172      0.225777      0.346498
  F      -2.860215      1.525738     -0.018507
  C      -2.586229     -0.120585      1.642744
  C      -2.644143     -1.474751      2.041425
  C      -2.295803     -1.871748      3.373833
  O      -2.729013     -2.965675      3.872547
  C      -1.387894     -1.111895      4.259001
  F      -1.506486     -1.549553      5.539478
  S      -0.275558      0.010977      3.886790
  C      -6.947411     -5.051318      3.715122
  C      -7.864398     -5.955386      4.302771
  C      -9.008311     -5.515850      4.948334
  C      -9.288415     -4.146246      4.992862
  F     -10.394375     -3.729961      5.641714
  C      -8.464250     -3.222370      4.391326
  C      -7.288279     -3.655053      3.742308
  C      -6.478233     -2.708036      3.024938
  O      -5.307807     -2.941307      2.614261
  C      -7.000608     -1.370968      2.589208
  F      -6.088959     -0.404870      2.828405
  S      -8.364856     -1.100302      1.778948
  C      -2.208311     -5.218849      5.576148
  C      -0.872447     -5.522881      5.936766
  C      -0.339255     -5.148741      7.158025
  C      -1.154371     -4.470871      8.067462
  F      -0.631224     -4.083985      9.250619
  C      -2.466743     -4.167257      7.780624
  C      -3.020527     -4.527440      6.533505
  C      -4.380341     -4.160709      6.222909
  O      -4.754888     -3.922973      4.999917
  C      -5.425690     -4.043856      7.225863
  F      -6.487976     -3.328116      6.755396
  S      -5.519488     -4.740456      8.701154
  H      -3.603404     -2.789038     -0.986518
  H      -3.467411     -0.426775     -1.627618
  H      -2.331886      0.654401      2.361306
  H      -7.639044     -7.020026      4.301755
  H      -9.683026     -6.219319      5.437409
  H      -8.716188     -2.164805      4.441261
  H      -0.218843     -6.019718      5.223217
  H       0.701943     -5.354768      7.406606
  H      -3.058937     -3.615880      8.506967
  N      -5.055110     -8.070747      5.704360
  H      -5.877391     -8.637195      5.930481
  H      -5.191215     -7.183266      6.197630
  H      -4.271528     -8.526966      6.179857
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.680804563222
  N      -3.138323     -3.823124      1.434414
  C      -3.037227     -4.749744      0.301647
  C      -2.661236     -6.095148      0.850351
  N      -3.598098     -6.423594      1.954959
  C      -4.887612     -6.927447      1.414435
  C      -5.904628     -6.861015      2.522581
  N      -5.800643     -5.518326      3.103164
  Mo     -3.981744     -4.537586      3.217806
  N      -2.701511     -5.624406      4.342250
  C      -2.010234     -6.778319      3.752123
  C      -2.996278     -7.456070      2.843475
  H      -1.700219     -7.481454      4.538555
  H      -1.099685     -6.457714      3.217276
  H      -3.789800     -7.894259      3.462973
  H      -2.533725     -8.243407      2.227276
  H      -6.911654     -7.026301      2.112325
  H      -5.717700     -7.626403      3.296573
  H      -5.194993     -6.277432      0.585299
  H      -4.751602     -7.951624      1.031343
  H      -2.262857     -4.410494     -0.402444
  H      -3.988661     -4.801657     -0.257509
  H      -1.644607     -6.054014      1.260400
  H      -2.699751     -6.886277      0.084578
  C      -3.039550     -2.490087      1.097994
  C      -3.290902     -2.066336     -0.235810
  C      -3.227167     -0.737329     -0.608011
  C      -2.883936      0.225196      0.349052
  F      -2.862658      1.525128     -0.015837
  C      -2.588369     -0.121281      1.645338
  C      -2.645331     -1.475641      2.043586
  C      -2.296903     -1.873030      3.375685
  O      -2.726595     -2.968742      3.873381
  C      -1.391197     -1.111413      4.262612
  F      -1.511633     -1.549279      5.542717
  S      -0.279737      0.012640      3.892133
  C      -6.948924     -5.052001      3.712273
  C      -7.867474     -5.956037      4.297667
  C      -9.011561     -5.516535      4.942997
  C      -9.290620     -4.146824      4.989637
  F     -10.396670     -3.730577      5.638269
  C      -8.465028     -3.222789      4.390171
  C      -7.288987     -3.655516      3.741311
  C      -6.477242     -2.707390      3.026995
  O      -5.306120     -2.940711      2.617705
  C      -6.997496     -1.369376      2.592913
  F      -6.083206     -0.405240      2.830058
  S      -8.362516     -1.094802      1.784813
  C      -2.207264     -5.219134      5.575297
  C      -0.870697     -5.522031      5.934096
  C      -0.335239     -5.146231      7.153889
  C      -1.149282     -4.467651      8.063780
  F      -0.624236     -4.079074      9.245559
  C      -2.462228     -4.164997      7.778796
  C      -3.018270     -4.526955      6.533188
  C      -4.378817     -4.161788      6.224339
  O      -4.755133     -3.927842      5.001015
  C      -5.423096     -4.042346      7.228241
  F      -6.488281     -3.333478      6.755088
  S      -5.511903     -4.729589      8.708450
  H      -3.602704     -2.789855     -0.984982
  H      -3.468664     -0.427445     -1.625267
  H      -2.334745      0.653649      2.364192
  H      -7.644196     -7.021119      4.295414
  H      -9.687379     -6.220127      5.430389
  H      -8.715810     -2.165030      4.441081
  H      -0.218309     -6.019394      5.219814
  H       0.706589     -5.351354      7.400474
  H      -3.053222     -3.612781      8.505468
  N      -5.058723     -8.069819      5.701463
  H      -5.877126     -8.639199      5.934634
  H      -5.204263     -7.175803      6.180170
  H      -4.273678     -8.511410      6.188435
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.680813568154
  N      -3.138221     -3.823936      1.434981
  C      -3.038357     -4.750452      0.302367
  C      -2.661499     -6.095991      0.850550
  N      -3.597792     -6.424917      1.955501
  C      -4.887293     -6.928956      1.415151
  C      -5.904676     -6.861832      2.522809
  N      -5.801639     -5.518336      3.101738
  Mo     -3.982264     -4.538130      3.218929
  N      -2.701790     -5.624841      4.341758
  C      -2.009852     -6.778635      3.752132
  C      -2.995759     -7.457131      2.844005
  H      -1.698456     -7.481286      4.538394
  H      -1.100092     -6.456925      3.216598
  H      -3.789183     -7.895709      3.463339
  H      -2.532555     -8.244286      2.228026
  H      -6.911364     -7.027768      2.111924
  H      -5.717636     -7.626090      3.297840
  H      -5.194207     -6.280023      0.585032
  H      -4.751735     -7.953615      1.033039
  H      -2.265184     -4.411319     -0.403114
  H      -3.990573     -4.802909     -0.255486
  H      -1.644664     -6.054651      1.260078
  H      -2.700171     -6.886829      0.084501
  C      -3.039697     -2.490878      1.099134
  C      -3.291489     -2.066843     -0.234581
  C      -3.227448     -0.737843     -0.606644
  C      -2.883100      0.224565      0.350188
  F      -2.860891      1.524390     -0.014861
  C      -2.587566     -0.122053      1.646424
  C      -2.645215     -1.476384      2.044755
  C      -2.297409     -1.873836      3.376755
  O      -2.725469     -2.970071      3.874404
  C      -1.392879     -1.110739      4.264678
  F      -1.517366     -1.545802      5.545266
  S      -0.278941      0.010271      3.893791
  C      -6.950091     -5.051434      3.710147
  C      -7.869078     -5.955448      4.294995
  C      -9.013588     -5.516257      4.939889
  C      -9.292768     -4.146641      4.986721
  F     -10.399172     -3.730234      5.634529
  C      -8.466451     -3.222500      4.388185
  C      -7.290142     -3.654907      3.739770
  C      -6.476825     -2.705726      3.028291
  O      -5.304877     -2.939237      2.621027
  C      -6.994719     -1.366751      2.595166
  F      -6.077029     -0.405002      2.829371
  S      -8.360651     -1.087811      1.789823
  C      -2.207138     -5.218825      5.574645
  C      -0.869752     -5.519833      5.932155
  C      -0.333012     -5.143100      7.151068
  C      -1.146823     -4.465153      8.061673
  F      -0.620957     -4.075494      9.242663
  C      -2.460480     -4.164095      7.778002
  C      -3.017637     -4.527250      6.533423
  C      -4.379083     -4.164143      6.225447
  O      -4.756229     -3.932049      5.002130
  C      -5.423311     -4.045366      7.230061
  F      -6.490469     -3.340991      6.755464
  S      -5.507981     -4.728590      8.712247
  H      -3.604055     -2.790336     -0.983459
  H      -3.469698     -0.427841     -1.623699
  H      -2.333491      0.652736      2.365286
  H      -7.646362     -7.020659      4.292876
  H      -9.689393     -6.220147      5.426881
  H      -8.717282     -2.164778      4.439089
  H      -0.218039     -6.016352      5.216656
  H       0.709390     -5.347034      7.396157
  H      -3.050958     -3.611923      8.505115
  N      -5.059438     -8.070960      5.700534
  H      -5.874894     -8.643062      5.937816
  H      -5.211092     -7.173722      6.171353
  H      -4.273279     -8.503889      6.193630
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.680819055989
  N      -3.138519     -3.824365      1.435296
  C      -3.039512     -4.750843      0.302696
  C      -2.662027     -6.096459      0.850365
  N      -3.597759     -6.425801      1.955596
  C      -4.887356     -6.929667      1.415714
  C      -5.904896     -6.861759      2.523250
  N      -5.802053     -5.517916      3.101048
  Mo     -3.982600     -4.538069      3.219707
  N      -2.702206     -5.624413      4.341493
  C      -2.009902     -6.777977      3.751999
  C      -2.995583     -7.457456      2.844348
  H      -1.696699     -7.480112      4.537958
  H      -1.101001     -6.455644      3.215292
  H      -3.788798     -7.896345      3.463740
  H      -2.531764     -8.244811      2.229053
  H      -6.911465     -7.028479      2.112410
  H      -5.717358     -7.625824      3.298373
  H      -5.194000     -6.281816      0.584656
  H      -4.752694     -7.954783      1.034327
  H      -2.266868     -4.411755     -0.403440
  H      -3.991925     -4.803254     -0.254834
  H      -1.645006     -6.054816      1.259411
  H      -2.700770     -6.887306      0.084340
  C      -3.039808     -2.491320      1.099407
  C      -3.291854     -2.067248     -0.234273
  C      -3.227159     -0.738298     -0.606401
  C      -2.881832      0.223991      0.350161
  F      -2.858716      1.523756     -0.015066
  C      -2.586418     -0.122616      1.646391
  C      -2.644808     -1.476871      2.045041
  C      -2.297748     -1.874049      3.377163
  O      -2.725621     -2.970010      3.875325
  C      -1.393518     -1.110131      4.265294
  F      -1.522543     -1.541055      5.546815
  S      -0.275624      0.006132      3.893050
  C      -6.950823     -5.050493      3.708958
  C      -7.869665     -5.954627      4.293842
  C      -9.014716     -5.515941      4.938219
  C      -9.294437     -4.146487      4.984534
  F     -10.401309     -3.729955      5.631404
  C      -8.467830     -3.222180      4.386477
  C      -7.291110     -3.654009      3.738634
  C      -6.476707     -2.704066      3.029195
  O      -5.304172     -2.937889      2.623646
  C      -6.992829     -1.364262      2.596719
  F      -6.072121     -0.404602      2.828299
  S      -8.359760     -1.081648      1.794302
  C      -2.207348     -5.218435      5.574406
  C      -0.869432     -5.518146      5.931286
  C      -0.332210     -5.141012      7.149817
  C      -1.146003     -4.463749      8.060953
  F      -0.620007     -4.073571      9.241613
  C      -2.460173     -4.163841      7.777937
  C      -3.017607     -4.527574      6.533883
  C      -4.379757     -4.166133      6.226235
  O      -4.757410     -3.934845      5.003093
  C      -5.423987     -4.048824      7.231518
  F      -6.492530     -3.346975      6.756299
  S      -5.505931     -4.731211      8.713925
  H      -3.605168     -2.790831     -0.982733
  H      -3.469776     -0.428276     -1.623366
  H      -2.332167      0.652168      2.365203
  H      -7.646432     -7.019736      4.292161
  H      -9.690080     -6.220284      5.425157
  H      -8.719285     -2.164609      4.437309
  H      -0.218048     -6.013810      5.214877
  H       0.710478     -5.344306      7.394217
  H      -3.050567     -3.612036      8.505420
  N      -5.058286     -8.072641      5.700766
  H      -5.871591     -8.646906      5.940449
  H      -5.213048     -7.174186      6.168222
  H      -4.271033     -8.501273      6.195939
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.680821953129
  N      -3.139111     -3.824548      1.435492
  C      -3.040195     -4.751053      0.302841
  C      -2.662546     -6.096677      0.850241
  N      -3.598103     -6.426352      1.955423
  C      -4.887711     -6.929856      1.415744
  C      -5.905478     -6.861313      2.523166
  N      -5.802431     -5.517572      3.100675
  Mo     -3.982997     -4.537976      3.220199
  N      -2.702734     -5.623916      4.341562
  C      -2.010492     -6.777391      3.751969
  C      -2.995978     -7.457513      2.844508
  H      -1.696123     -7.479159      4.537766
  H      -1.102079     -6.455084      3.214328
  H      -3.789067     -7.896573      3.463976
  H      -2.531795     -8.245203      2.229897
  H      -6.912009     -7.028569      2.112506
  H      -5.717659     -7.625854      3.297820
  H      -5.194085     -6.282644      0.584070
  H      -4.753783     -7.955250      1.034727
  H      -2.267353     -4.411940     -0.403119
  H      -3.992304     -4.803108     -0.255210
  H      -1.645481     -6.054813      1.259165
  H      -2.701141     -6.887645      0.084326
  C      -3.039834     -2.491555      1.099271
  C      -3.291341     -2.067510     -0.234514
  C      -3.225664     -0.738626     -0.606758
  C      -2.879895      0.223525      0.349743
  F      -2.855723      1.523267     -0.015632
  C      -2.585120     -0.123074      1.646072
  C      -2.644593     -1.477241      2.045036
  C      -2.298454     -1.873942      3.377431
  O      -2.726834     -2.969376      3.876197
  C      -1.394531     -1.109439      4.265451
  F      -1.527209     -1.536506      5.547909
  S      -0.273192      0.002731      3.891797
  C      -6.951495     -5.049953      3.708410
  C      -7.870104     -5.954296      4.293274
  C      -9.015496     -5.516075      4.937436
  C      -9.295471     -4.146718      4.983636
  F     -10.402582     -3.730173      5.630106
  C      -8.468756     -3.222196      4.385993
  C      -7.291815     -3.653475      3.738298
  C      -6.476871     -2.703106      3.029969
  O      -5.304109     -2.937262      2.625391
  C      -6.992109     -1.362724      2.598015
  F      -6.069423     -0.404424      2.827877
  S      -8.360065     -1.077678      1.798269
  C      -2.207580     -5.218194      5.574434
  C      -0.869388     -5.517298      5.930916
  C      -0.331920     -5.139687      7.149159
  C      -1.145512     -4.462432      8.060460
  F      -0.619364     -4.071584      9.240754
  C      -2.460010     -4.163173      7.777853
  C      -3.017665     -4.527601      6.534241
  C      -4.380318     -4.167316      6.226811
  O      -4.758520     -3.936484      5.003849
  C      -5.424426     -4.051203      7.232531
  F      -6.493874     -3.350454      6.757138
  S      -5.505003     -4.733244      8.714920
  H      -3.604904     -2.791127     -0.982811
  H      -3.467771     -0.428594     -1.623846
  H      -2.330846      0.651719      2.364897
  H      -7.646117     -7.019247      4.291650
  H      -9.690500     -6.220866      5.424211
  H      -8.720667     -2.164753      4.437290
  H      -0.218201     -6.012697      5.214131
  H       0.710897     -5.342689      7.393288
  H      -3.050305     -3.611444      8.505469
  N      -5.056601     -8.074490      5.700873
  H      -5.868034     -8.650566      5.942662
  H      -5.213270     -7.175291      6.166221
  H      -4.268044     -8.500035      6.196675
72
Coordinates from ORCA-job /scratch/magstr/orcajob__5670625-WpYu/orca E -7543.680824367117
  N      -3.139740     -3.824701      1.435701
  C      -3.040258     -4.751262      0.303001
  C      -2.662791     -6.096835      0.850401
  N      -3.598582     -6.426762      1.955226
  C      -4.888079     -6.929802      1.415313
  C      -5.906262     -6.860682      2.522408
  N      -5.802888     -5.517251      3.100158
  Mo     -3.983436     -4.538017      3.220575
  N      -2.703115     -5.623599      4.341841
  C      -2.011317     -6.777268      3.752135
  C      -2.996739     -7.457601      2.844678
  H      -1.696636     -7.478808      4.538009
  H      -1.102989     -6.455497      3.213980
  H      -3.789869     -7.896618      3.464180
  H      -2.532467     -8.245673      2.230611
  H      -6.912743     -7.028112      2.111741
  H      -5.718624     -7.625912      3.296508
  H      -5.193984     -6.282805      0.583277
  H      -4.754615     -7.955345      1.034496
  H      -2.266794     -4.412065     -0.402264
  H      -3.991815     -4.802937     -0.255982
  H      -1.645824     -6.054850      1.259550
  H      -2.701035     -6.887911      0.084560
  C      -3.039808     -2.491792      1.099067
  C      -3.290479     -2.067844     -0.234883
  C      -3.224049     -0.739026     -0.607273
  C      -2.878499      0.223088      0.349316
  F      -2.853736      1.522834     -0.016160
  C      -2.584534     -0.123442      1.645805
  C      -2.644692     -1.477575      2.044986
  C      -2.299494     -1.873686      3.377772
  O      -2.728614     -2.968561      3.877138
  C      -1.395873     -1.108897      4.265671
  F      -1.532031     -1.532245      5.549008
  S      -0.271181     -0.000476      3.890970
  C      -6.952209     -5.049684      3.707902
  C      -7.870743     -5.954267      4.292394
  C      -9.016334     -5.516429      4.936525
  C      -9.296196     -4.147105      4.983140
  F     -10.403377     -3.730637      5.629603
  C      -8.469344     -3.222343      4.386061
  C      -7.292324     -3.653180      3.738264
  C      -6.477018     -2.702551      3.030646
  O      -5.304186     -2.937067      2.626686
  C      -6.991867     -1.361792      2.599217
  F      -6.067606     -0.404476      2.827242
  S      -8.361161     -1.074955      1.802446
  C      -2.207497     -5.218034      5.574548
  C      -0.869203     -5.517061      5.930666
  C      -0.331516     -5.138949      7.148659
  C      -1.144770     -4.461347      8.059964
  F      -0.618342     -4.069918      9.239899
  C      -2.459464     -4.162372      7.777723
  C      -3.017386     -4.527365      6.534448
  C      -4.380409     -4.167996      6.227415
  O      -4.759445     -3.937822      5.004582
  C      -5.423967     -4.052340      7.233608
  F      -6.494717     -3.353209      6.757983
  S      -5.503365     -4.733143      8.716523
  H      -3.603889     -2.791491     -0.983206
  H      -3.465329     -0.429047     -1.624571
  H      -2.330641      0.651437      2.364677
  H      -7.646221     -7.019100      4.290366
  H      -9.691250     -6.221619      5.422830
  H      -8.721397     -2.164978      4.438250
  H      -0.218187     -6.012697      5.213889
  H       0.711349     -5.341884      7.392685
  H      -3.049652     -3.610662      8.505442
  N      -5.054928     -8.075567      5.700775
  H      -5.864452     -8.653476      5.944585
  H      -5.213781     -7.175725      6.164110
  H      -4.264868     -8.497803      6.197032
