68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7489.750923095889
  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
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.249714295197
  N      -3.255718     -4.024145      1.619173
  C      -2.845348     -4.900871      0.522372
  C      -2.567289     -6.258057      1.134760
  N      -3.637950     -6.517249      2.112010
  C      -4.855930     -6.931086      1.393866
  C      -6.010778     -6.778158      2.360564
  N      -5.803981     -5.512133      3.062145
  Mo     -4.068282     -4.576660      3.354040
  N      -2.803006     -5.707256      4.400262
  C      -2.243871     -7.000078      4.008165
  C      -3.214661     -7.603999      3.013163
  H      -2.133444     -7.652213      4.881872
  H      -1.251378     -6.875240      3.556637
  H      -4.080138     -7.996466      3.552598
  H      -2.752631     -8.417819      2.443530
  H      -6.964264     -6.768044      1.820655
  H      -6.036210     -7.615147      3.070346
  H      -5.020861     -6.276363      0.535023
  H      -4.761912     -7.963609      1.039587
  H      -1.946245     -4.510398      0.032817
  H      -3.635861     -4.971049     -0.235922
  H      -1.600940     -6.227855      1.643277
  H      -2.543156     -7.045775      0.373485
  C      -3.180419     -2.685928      1.266024
  C      -3.440290     -2.272421     -0.052720
  C      -3.403036     -0.949099     -0.427615
  C      -3.066293      0.010119      0.519467
  F      -3.047879      1.305338      0.162731
  C      -2.769739     -0.335972      1.816081
  C      -2.812504     -1.678357      2.211113
  C      -2.437935     -2.094112      3.542005
  O      -2.835736     -3.239014      3.958445
  C      -1.573980     -1.358868      4.405990
  F      -1.453403     -1.956891      5.623030
  S      -0.686761     -0.000098      4.146690
  C      -6.956643     -5.085765      3.692214
  C      -7.794929     -6.027871      4.165735
  C      -9.017470     -5.757026      4.885622
  C      -9.266744     -4.329279      5.014756
  F     -10.362327     -3.935325      5.685579
  C      -8.449382     -3.381095      4.512434
  C      -7.272623     -3.710174      3.824758
  C      -6.402861     -2.738731      3.195856
  O      -5.197856     -3.091432      2.919027
  C      -6.809072     -1.439449      2.768430
  F      -5.762166     -0.726826      2.269228
  S      -8.289830     -0.729190      2.724136
  C      -2.222112     -5.219558      5.562188
  C      -0.867802     -5.465481      5.849844
  C      -0.254337     -4.965265      6.975889
  C      -1.004301     -4.220778      7.877654
  F      -0.404533     -3.712607      8.967348
  C      -2.340609     -3.977160      7.669181
  C      -2.972495     -4.472907      6.522909
  C      -4.388052     -4.302135      6.298382
  O      -4.833588     -4.426870      5.104273
  C      -5.351369     -4.090949      7.328455
  F      -6.599557     -3.905932      6.817526
  S      -5.203608     -4.101736      8.965114
  H      -3.741639     -2.989450     -0.797943
  H      -3.649297     -0.647267     -1.433289
  H      -2.531882      0.436676      2.526652
  H      -7.503874     -7.065050      4.056831
  H      -9.665262     -6.513048      5.304151
  H      -8.703229     -2.347218      4.670952
  H      -0.253038     -6.005556      5.149424
  H       0.797008     -5.124845      7.155501
  H      -2.885412     -3.380336      8.380409
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.270886023065
  N      -3.255991     -3.998229      1.602539
  C      -2.849152     -4.892896      0.512604
  C      -2.560780     -6.242932      1.124801
  N      -3.630900     -6.517498      2.103934
  C      -4.853251     -6.927741      1.386664
  C      -6.002060     -6.790668      2.353692
  N      -5.829919     -5.518671      3.069344
  Mo     -4.075929     -4.557501      3.363164
  N      -2.787735     -5.702880      4.415962
  C      -2.233314     -6.995875      4.002760
  C      -3.201606     -7.600544      3.013232
  H      -2.117236     -7.655719      4.874110
  H      -1.237250     -6.871525      3.545672
  H      -4.072317     -7.990987      3.552477
  H      -2.741196     -8.420202      2.439633
  H      -6.957990     -6.795514      1.811776
  H      -6.011663     -7.642550      3.053034
  H      -5.016744     -6.262740      0.531037
  H      -4.751220     -7.961326      1.020186
  H      -1.950273     -4.502330      0.015913
  H      -3.642063     -4.972302     -0.249831
  H      -1.594016     -6.207846      1.639975
  H      -2.529292     -7.037751      0.362909
  C      -3.156966     -2.653680      1.234251
  C      -3.399747     -2.267789     -0.100766
  C      -3.339025     -0.947245     -0.509158
  C      -3.002806      0.028282      0.426584
  F      -2.964605      1.321453      0.039901
  C      -2.726530     -0.292341      1.739019
  C      -2.784259     -1.629640      2.167841
  C      -2.432779     -2.019557      3.521447
  O      -2.844012     -3.173435      3.959855
  C      -1.567430     -1.275387      4.392047
  F      -1.474019     -1.869410      5.620715
  S      -0.639356      0.060588      4.128832
  C      -7.013466     -5.093971      3.703621
  C      -7.863934     -6.052747      4.193999
  C      -9.095842     -5.806032      4.900373
  C      -9.347990     -4.383799      5.004673
  F     -10.461523     -3.995112      5.665674
  C      -8.534209     -3.415714      4.503078
  C      -7.338814     -3.712413      3.826503
  C      -6.468890     -2.720848      3.221106
  O      -5.243892     -3.061369      2.946267
  C      -6.882533     -1.409726      2.805003
  F      -5.828797     -0.688252      2.316898
  S      -8.370378     -0.709717      2.751584
  C      -2.202655     -5.234436      5.598955
  C      -0.846315     -5.506136      5.873005
  C      -0.215045     -5.036018      7.012180
  C      -0.953374     -4.289476      7.925596
  F      -0.338621     -3.803484      9.025397
  C      -2.291692     -4.018942      7.725902
  C      -2.944444     -4.491704      6.575677
  C      -4.367888     -4.284110      6.356943
  O      -4.829720     -4.398833      5.147560
  C      -5.336974     -4.060540      7.392799
  F      -6.584595     -3.862245      6.867055
  S      -5.210240     -4.106640      9.034898
  H      -3.699794     -3.009325     -0.837238
  H      -3.569706     -0.662567     -1.534699
  H      -2.484664      0.499342      2.440769
  H      -7.557631     -7.093129      4.092085
  H      -9.742273     -6.570946      5.321481
  H      -8.815450     -2.377670      4.656814
  H      -0.243470     -6.054117      5.152658
  H       0.843741     -5.220278      7.188037
  H      -2.828216     -3.419266      8.454081
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.279426915064
  N      -3.247053     -3.986294      1.582360
  C      -2.852826     -4.901561      0.502038
  C      -2.561255     -6.246796      1.115108
  N      -3.633079     -6.538214      2.091666
  C      -4.867840     -6.933578      1.380601
  C      -6.011904     -6.802457      2.348261
  N      -5.859546     -5.529922      3.063396
  Mo     -4.081875     -4.555713      3.366086
  N      -2.775767     -5.718501      4.429518
  C      -2.231982     -7.009823      3.994671
  C      -3.204201     -7.612892      3.014591
  H      -2.106374     -7.675980      4.861780
  H      -1.237071     -6.888941      3.528203
  H      -4.082068     -7.990833      3.553504
  H      -2.754228     -8.442592      2.442359
  H      -6.970632     -6.816481      1.807796
  H      -6.016492     -7.660744      3.044836
  H      -5.021432     -6.256723      0.530853
  H      -4.769022     -7.965241      1.000332
  H      -1.955435     -4.517236     -0.004994
  H      -3.648205     -4.986402     -0.260338
  H      -1.598598     -6.211710      1.640991
  H      -2.520794     -7.045909      0.354440
  C      -3.126113     -2.637042      1.213177
  C      -3.358552     -2.262585     -0.129899
  C      -3.285506     -0.942235     -0.552096
  C      -2.952863      0.036893      0.383736
  F      -2.901257      1.331263     -0.014791
  C      -2.690587     -0.272392      1.703091
  C      -2.757332     -1.607449      2.146391
  C      -2.424492     -1.974971      3.510859
  O      -2.848874     -3.126332      3.969275
  C      -1.579836     -1.215728      4.394909
  F      -1.541715     -1.787101      5.643345
  S      -0.667087      0.134783      4.145138
  C      -7.054020     -5.105242      3.695057
  C      -7.900771     -6.079275      4.184636
  C      -9.133949     -5.858991      4.880072
  C      -9.394813     -4.450324      4.981966
  F     -10.526395     -4.074259      5.636872
  C      -8.593016     -3.458441      4.490375
  C      -7.384883     -3.721526      3.818732
  C      -6.516843     -2.709519      3.244381
  O      -5.279982     -3.035073      2.970081
  C      -6.922554     -1.379601      2.863915
  F      -5.850721     -0.648721      2.417877
  S      -8.404688     -0.666703      2.838250
  C      -2.189604     -5.254922      5.623363
  C      -0.830653     -5.534536      5.884327
  C      -0.184657     -5.068782      7.023782
  C      -0.916201     -4.313101      7.936017
  F      -0.291905     -3.829130      9.037575
  C      -2.256233     -4.032056      7.744941
  C      -2.923703     -4.503013      6.600378
  C      -4.348343     -4.267435      6.396265
  O      -4.832022     -4.377530      5.185255
  C      -5.305849     -3.998053      7.436865
  F      -6.546213     -3.737086      6.906215
  S      -5.162376     -3.992197      9.079409
  H      -3.655895     -3.014880     -0.860250
  H      -3.504814     -0.664372     -1.585283
  H      -2.441782      0.524532      2.402219
  H      -7.575262     -7.117415      4.070037
  H      -9.774246     -6.635419      5.291993
  H      -8.903702     -2.425023      4.645193
  H      -0.241048     -6.092363      5.156577
  H       0.875786     -5.264915      7.195961
  H      -2.789475     -3.431793      8.480642
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.281834880650
  N      -3.240338     -3.974277      1.571275
  C      -2.862613     -4.901259      0.497790
  C      -2.562376     -6.241288      1.113468
  N      -3.634414     -6.547861      2.083853
  C      -4.874945     -6.929336      1.376248
  C      -6.014486     -6.807864      2.347792
  N      -5.879059     -5.535111      3.058968
  Mo     -4.087850     -4.552952      3.366775
  N      -2.771650     -5.722870      4.439005
  C      -2.230899     -7.007422      3.989675
  C      -3.208318     -7.612321      3.018223
  H      -2.091649     -7.677656      4.851941
  H      -1.240268     -6.883555      3.514400
  H      -4.091265     -7.976895      3.557888
  H      -2.767674     -8.451806      2.452756
  H      -6.975778     -6.837367      1.811814
  H      -6.007866     -7.667922      3.042940
  H      -5.022308     -6.239793      0.535994
  H      -4.779597     -7.955681      0.980441
  H      -1.971673     -4.521570     -0.024417
  H      -3.664707     -4.991572     -0.257030
  H      -1.605212     -6.200977      1.648361
  H      -2.508966     -7.041399      0.354389
  C      -3.106653     -2.628327      1.204423
  C      -3.325318     -2.262894     -0.144080
  C      -3.244058     -0.945944     -0.575226
  C      -2.919876      0.035748      0.360586
  F      -2.862053      1.329371     -0.045291
  C      -2.670509     -0.264236      1.683278
  C      -2.741704     -1.596904      2.136504
  C      -2.424402     -1.947816      3.506450
  O      -2.860836     -3.087463      3.981196
  C      -1.591823     -1.183061      4.399736
  F      -1.535900     -1.781936      5.635713
  S      -0.626808      0.126681      4.141849
  C      -7.071344     -5.111618      3.693798
  C      -7.905945     -6.091056      4.193134
  C      -9.137591     -5.881178      4.886191
  C      -9.411441     -4.481165      4.976248
  F     -10.552285     -4.108418      5.626257
  C      -8.623313     -3.479927      4.482010
  C      -7.408415     -3.728195      3.815176
  C      -6.546059     -2.704392      3.258981
  O      -5.305923     -3.013343      2.983957
  C      -6.948436     -1.362366      2.914586
  F      -5.877656     -0.636127      2.455711
  S      -8.430984     -0.655151      2.892538
  C      -2.190287     -5.260050      5.634613
  C      -0.831638     -5.544601      5.888585
  C      -0.177474     -5.079048      7.024395
  C      -0.904217     -4.314575      7.931669
  F      -0.274138     -3.825425      9.029652
  C      -2.243781     -4.029263      7.746768
  C      -2.921574     -4.504479      6.609488
  C      -4.344105     -4.250006      6.413293
  O      -4.841662     -4.358005      5.208168
  C      -5.298933     -3.951041      7.449410
  F      -6.548261     -3.752398      6.909422
  S      -5.181219     -4.007283      9.091475
  H      -3.616487     -3.021633     -0.868877
  H      -3.452124     -0.674545     -1.611443
  H      -2.420638      0.534424      2.378930
  H      -7.564800     -7.123419      4.077784
  H      -9.768777     -6.662508      5.301119
  H      -8.954883     -2.451996      4.626655
  H      -0.252637     -6.110410      5.159828
  H       0.881087     -5.281840      7.194244
  H      -2.772930     -3.428029      8.483440
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.283180536631
  N      -3.234992     -3.969110      1.561001
  C      -2.877306     -4.902376      0.489926
  C      -2.564754     -6.238154      1.106290
  N      -3.634553     -6.559423      2.071209
  C      -4.878564     -6.930056      1.367723
  C      -6.012118     -6.819751      2.346299
  N      -5.890670     -5.545917      3.051649
  Mo     -4.091738     -4.559436      3.361529
  N      -2.768193     -5.730859      4.438235
  C      -2.225446     -7.006139      3.975567
  C      -3.209248     -7.614412      3.013133
  H      -2.068789     -7.680927      4.831373
  H      -1.241131     -6.874554      3.489962
  H      -4.093861     -7.967658      3.556884
  H      -2.776504     -8.462886      2.455439
  H      -6.976602     -6.868116      1.817270
  H      -5.990054     -7.679314      3.041385
  H      -5.025932     -6.228373      0.538367
  H      -4.787351     -7.950275      0.956024
  H      -1.995970     -4.526698     -0.051276
  H      -3.690003     -4.997119     -0.252402
  H      -1.611654     -6.189322      1.646473
  H      -2.497473     -7.036608      0.346793
  C      -3.093286     -2.628438      1.198625
  C      -3.296345     -2.264762     -0.153501
  C      -3.205245     -0.950823     -0.586987
  C      -2.886161      0.030207      0.350818
  F      -2.819008      1.323002     -0.057325
  C      -2.650136     -0.266902      1.674604
  C      -2.731764     -1.598529      2.131466
  C      -2.426323     -1.940019      3.502581
  O      -2.875613     -3.063951      3.991469
  C      -1.599600     -1.167184      4.397356
  F      -1.614646     -1.708085      5.659885
  S      -0.666043      0.163059      4.145232
  C      -7.076440     -5.125074      3.692711
  C      -7.898819     -6.106766      4.204116
  C      -9.129735     -5.899960      4.897689
  C      -9.416884     -4.504827      4.974018
  F     -10.562687     -4.132451      5.619748
  C      -8.640124     -3.500610      4.472595
  C      -7.421230     -3.742943      3.809439
  C      -6.563964     -2.711272      3.264566
  O      -5.323989     -3.004187      2.988783
  C      -6.966179     -1.360976      2.948659
  F      -5.890608     -0.617870      2.532162
  S      -8.443167     -0.646945      2.967003
  C      -2.193718     -5.269807      5.633684
  C      -0.836725     -5.559041      5.888778
  C      -0.182719     -5.099007      7.025914
  C      -0.910178     -4.334877      7.931695
  F      -0.281858     -3.849075      9.032373
  C      -2.247655     -4.046543      7.746609
  C      -2.925778     -4.516290      6.606970
  C      -4.343936     -4.248871      6.414997
  O      -4.852291     -4.351903      5.218385
  C      -5.289916     -3.923931      7.453039
  F      -6.513907     -3.604914      6.913856
  S      -5.150767     -3.909006      9.092260
  H      -3.582769     -3.024964     -0.876819
  H      -3.401802     -0.681503     -1.624607
  H      -2.397491      0.529741      2.369780
  H      -7.545146     -7.133555      4.093398
  H      -9.752031     -6.683566      5.320456
  H      -8.985804     -2.477088      4.605573
  H      -0.262227     -6.127618      5.160458
  H       0.873045     -5.307389      7.197724
  H      -2.778150     -3.451608      8.485803
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.283932068007
  N      -3.234048     -3.968437      1.562291
  C      -2.894137     -4.901319      0.485794
  C      -2.573432     -6.236675      1.100173
  N      -3.637907     -6.562433      2.068321
  C      -4.884367     -6.936651      1.372120
  C      -6.012855     -6.826772      2.357411
  N      -5.891389     -5.547541      3.050490
  Mo     -4.094319     -4.564359      3.357804
  N      -2.771923     -5.729332      4.435216
  C      -2.218726     -6.997556      3.967045
  C      -3.205708     -7.612479      3.011061
  H      -2.047537     -7.674015      4.818621
  H      -1.240212     -6.854764      3.473475
  H      -4.085308     -7.964837      3.563003
  H      -2.773521     -8.463968      2.457572
  H      -6.980484     -6.887158      1.835184
  H      -5.981069     -7.679868      3.059979
  H      -5.040789     -6.234767      0.544951
  H      -4.796310     -7.956242      0.958381
  H      -2.020725     -4.529352     -0.070553
  H      -3.718234     -4.995487     -0.243530
  H      -1.618522     -6.180629      1.636044
  H      -2.501966     -7.033024      0.338777
  C      -3.090577     -2.629752      1.203273
  C      -3.289892     -2.257849     -0.148410
  C      -3.195431     -0.943427     -0.575451
  C      -2.875252      0.034163      0.366069
  F      -2.806727      1.327907     -0.036659
  C      -2.641307     -0.269408      1.687900
  C      -2.727068     -1.603174      2.139155
  C      -2.424695     -1.950794      3.508447
  O      -2.885721     -3.064841      3.999556
  C      -1.587828     -1.184380      4.401972
  F      -1.599898     -1.726452      5.661977
  S      -0.624048      0.120986      4.141040
  C      -7.071563     -5.128012      3.695062
  C      -7.889123     -6.109297      4.212597
  C      -9.120488     -5.899297      4.907698
  C      -9.412927     -4.503004      4.978226
  F     -10.557162     -4.130669      5.623828
  C      -8.638721     -3.501165      4.469238
  C      -7.421547     -3.746983      3.803955
  C      -6.562807     -2.715617      3.256357
  O      -5.324774     -3.005765      2.980955
  C      -6.964243     -1.364790      2.935812
  F      -5.887664     -0.623739      2.522586
  S      -8.441086     -0.650453      2.928956
  C      -2.199715     -5.265099      5.627908
  C      -0.841235     -5.548317      5.886467
  C      -0.190408     -5.082824      7.021679
  C      -0.921205     -4.320659      7.926970
  F      -0.295499     -3.830443      9.026251
  C      -2.259065     -4.039075      7.740493
  C      -2.934367     -4.512301      6.599978
  C      -4.351714     -4.248979      6.406221
  O      -4.861250     -4.353246      5.213555
  C      -5.295673     -3.921390      7.447252
  F      -6.521866     -3.610321      6.913324
  S      -5.162109     -3.938522      9.086027
  H      -3.579427     -3.012907     -0.875435
  H      -3.391066     -0.669329     -1.611880
  H      -2.389318      0.523862      2.386778
  H      -7.532530     -7.135737      4.107459
  H      -9.739335     -6.682205      5.336977
  H      -8.983858     -2.477619      4.598857
  H      -0.263065     -6.114637      5.159676
  H       0.866194     -5.285926      7.193901
  H      -2.792173     -3.445457      8.478662
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.284698601039
  N      -3.230191     -3.965946      1.565685
  C      -2.928127     -4.897242      0.476949
  C      -2.592017     -6.233468      1.082701
  N      -3.642127     -6.569157      2.061407
  C      -4.893045     -6.954733      1.382039
  C      -6.010847     -6.844093      2.380507
  N      -5.890692     -5.553569      3.051191
  Mo     -4.097651     -4.575927      3.350049
  N      -2.776665     -5.725492      4.429126
  C      -2.200982     -6.979309      3.949311
  C      -3.190648     -7.609193      3.003942
  H      -2.002382     -7.658673      4.792345
  H      -1.233260     -6.812372      3.442814
  H      -4.058679     -7.964899      3.571578
  H      -2.755803     -8.463400      2.456725
  H      -6.983992     -6.927090      1.871784
  H      -5.959990     -7.684604      3.096998
  H      -5.069034     -6.255053      0.557182
  H      -4.809197     -7.974247      0.967560
  H      -2.071353     -4.532728     -0.109372
  H      -3.775987     -4.986619     -0.224805
  H      -1.631366     -6.165210      1.606259
  H      -2.516652     -7.024341      0.315891
  C      -3.084887     -2.630854      1.212158
  C      -3.277622     -2.244503     -0.138731
  C      -3.175995     -0.929041     -0.554048
  C      -2.853510      0.043152      0.394146
  F      -2.780876      1.338364      0.000036
  C      -2.624169     -0.272091      1.712919
  C      -2.718301     -1.609607      2.153485
  C      -2.423368     -1.969143      3.519826
  O      -2.908465     -3.064500      4.016235
  C      -1.559951     -1.217679      4.406809
  F      -1.582263     -1.747766      5.668319
  S      -0.542718      0.039791      4.124149
  C      -7.063934     -5.133737      3.701374
  C      -7.873894     -6.110185      4.237065
  C      -9.106547     -5.891685      4.933445
  C      -9.409022     -4.492888      4.980321
  F     -10.553122     -4.117080      5.618320
  C      -8.637406     -3.498820      4.453341
  C      -7.420477     -3.754594      3.792746
  C      -6.560476     -2.726431      3.236689
  O      -5.325162     -3.010791      2.960919
  C      -6.968875     -1.376465      2.911934
  F      -5.894715     -0.626155      2.514695
  S      -8.449925     -0.670884      2.881705
  C      -2.209695     -5.257945      5.619185
  C      -0.849164     -5.532967      5.884671
  C      -0.204337     -5.060245      7.017869
  C      -0.940194     -4.299351      7.921773
  F      -0.318349     -3.801931      9.018645
  C      -2.278346     -4.027295      7.731553
  C      -2.949478     -4.507738      6.590391
  C      -4.365894     -4.250586      6.390868
  O      -4.877702     -4.356566      5.203986
  C      -5.310530     -3.923160      7.435735
  F      -6.530872     -3.600670      6.903085
  S      -5.194576     -3.999051      9.073300
  H      -3.571982     -2.990754     -0.872918
  H      -3.368749     -0.646364     -1.588744
  H      -2.374626      0.515304      2.418916
  H      -7.512826     -7.136614      4.148839
  H      -9.720236     -6.670323      5.377935
  H      -8.983053     -2.473473      4.566276
  H      -0.264624     -6.095615      5.160099
  H       0.853510     -5.255574      7.191462
  H      -2.814631     -3.432737      8.466243
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.285041549942
  N      -3.226667     -3.959695      1.566918
  C      -2.963864     -4.889620      0.466522
  C      -2.612936     -6.227370      1.060278
  N      -3.645240     -6.572855      2.053633
  C      -4.900768     -6.973606      1.393419
  C      -6.007326     -6.861073      2.404370
  N      -5.890484     -5.559276      3.053595
  Mo     -4.100507     -4.583472      3.343109
  N      -2.777320     -5.719336      4.423404
  C      -2.180079     -6.958261      3.929489
  C      -3.169750     -7.603370      2.993662
  H      -1.956264     -7.639830      4.764261
  H      -1.222614     -6.766949      3.412343
  H      -4.025971     -7.967469      3.574051
  H      -2.729737     -8.455664      2.447624
  H      -6.985498     -6.963540      1.909122
  H      -5.938805     -7.689367      3.133778
  H      -5.094891     -6.279723      0.567535
  H      -4.817150     -7.994694      0.983041
  H      -2.124516     -4.531052     -0.148116
  H      -3.835125     -4.972491     -0.206817
  H      -1.644723     -6.151684      1.568789
  H      -2.540815     -7.013446      0.288277
  C      -3.078717     -2.626912      1.216989
  C      -3.268059     -2.230664     -0.133020
  C      -3.157915     -0.914324     -0.540138
  C      -2.830203      0.053228      0.412571
  F      -2.751457      1.349416      0.023800
  C      -2.604279     -0.270538      1.729382
  C      -2.707334     -1.610259      2.161998
  C      -2.421606     -1.977760      3.527059
  O      -2.931684     -3.056474      4.029937
  C      -1.536967     -1.239139      4.408471
  F      -1.576566     -1.752950      5.674674
  S      -0.476182     -0.023913      4.106187
  C      -7.061499     -5.138018      3.706991
  C      -7.862609     -6.111037      4.261565
  C      -9.093749     -5.888983      4.960857
  C      -9.404288     -4.490469      4.988605
  F     -10.547128     -4.112985      5.625208
  C      -8.638511     -3.500524      4.444410
  C      -7.423979     -3.760044      3.781708
  C      -6.564009     -2.733645      3.217387
  O      -5.329465     -3.013494      2.940510
  C      -6.976026     -1.384702      2.885929
  F      -5.903350     -0.639826      2.475572
  S      -8.462075     -0.693070      2.801336
  C      -2.216808     -5.254180      5.616182
  C      -0.855957     -5.525803      5.888737
  C      -0.218899     -5.055904      7.026594
  C      -0.961308     -4.301456      7.931862
  F      -0.345902     -3.807772      9.033565
  C      -2.298707     -4.032771      7.735194
  C      -2.962264     -4.509520      6.587755
  C      -4.376714     -4.252415      6.382333
  O      -4.891033     -4.355356      5.197704
  C      -5.319498     -3.922141      7.430910
  F      -6.527606     -3.557233      6.900457
  S      -5.207693     -4.027196      9.066948
  H      -3.568099     -2.970195     -0.871880
  H      -3.348617     -0.624921     -1.573512
  H      -2.355054      0.512218      2.440616
  H      -7.495965     -7.136813      4.187263
  H      -9.700712     -6.664534      5.419800
  H      -8.986756     -2.474913      4.545996
  H      -0.265302     -6.082683      5.164516
  H       0.838907     -5.248317      7.204296
  H      -2.840026     -3.441774      8.469280
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.285354537830
  N      -3.222749     -3.953625      1.566360
  C      -3.001030     -4.882901      0.455315
  C      -2.636868     -6.222746      1.035104
  N      -3.648725     -6.576180      2.046550
  C      -4.908230     -6.997734      1.408089
  C      -6.002699     -6.881439      2.431605
  N      -5.889857     -5.567392      3.058057
  Mo     -4.103843     -4.590477      3.334921
  N      -2.777130     -5.710584      4.417638
  C      -2.157474     -6.934013      3.909116
  C      -3.144936     -7.596349      2.982886
  H      -1.909057     -7.616280      4.736215
  H      -1.210645     -6.717055      3.382516
  H      -3.988276     -7.972875      3.574682
  H      -2.697259     -8.443248      2.434840
  H      -6.985821     -7.001756      1.950642
  H      -5.916777     -7.696327      3.174545
  H      -5.121142     -6.314634      0.577407
  H      -4.820890     -8.022332      1.007683
  H      -2.179662     -4.530455     -0.186700
  H      -3.895566     -4.957689     -0.188095
  H      -1.659573     -6.143343      1.525867
  H      -2.574145     -7.005007      0.258608
  C      -3.069850     -2.622563      1.218408
  C      -3.257710     -2.217892     -0.130368
  C      -3.134564     -0.900957     -0.530742
  C      -2.795858      0.061140      0.424887
  F      -2.705821      1.357670      0.039642
  C      -2.573275     -0.270308      1.740267
  C      -2.690441     -1.610917      2.166187
  C      -2.418539     -1.984556      3.531480
  O      -2.958717     -3.045215      4.040778
  C      -1.514255     -1.260809      4.408828
  F      -1.583877     -1.748453      5.683454
  S      -0.414457     -0.085728      4.089578
  C      -7.061986     -5.142925      3.712071
  C      -7.854215     -6.110848      4.287787
  C      -9.084290     -5.885357      4.987516
  C      -9.402869     -4.488416      4.991218
  F     -10.546381     -4.107776      5.623623
  C      -8.643383     -3.503106      4.428066
  C      -7.429972     -3.766174      3.765843
  C      -6.571858     -2.742833      3.189763
  O      -5.336893     -3.018414      2.912202
  C      -6.991154     -1.396938      2.850954
  F      -5.913345     -0.629395      2.497334
  S      -8.479478     -0.707897      2.772288
  C      -2.222954     -5.249313      5.615011
  C      -0.861917     -5.517690      5.893032
  C      -0.231711     -5.050267      7.035528
  C      -0.979802     -4.300530      7.941019
  F      -0.369723     -3.809531      9.046820
  C      -2.316553     -4.033846      7.738130
  C      -2.973779     -4.508967      6.586356
  C      -4.386767     -4.251049      6.375092
  O      -4.903165     -4.350386      5.190487
  C      -5.330144     -3.920184      7.425106
  F      -6.530642     -3.533354      6.892910
  S      -5.234144     -4.076845      9.058262
  H      -3.567008     -2.950160     -0.872809
  H      -3.323663     -0.604867     -1.562771
  H      -2.321045      0.507776      2.455750
  H      -7.481597     -7.135927      4.230098
  H      -9.685103     -6.656577      5.461568
  H      -8.996437     -2.477443      4.514093
  H      -0.265545     -6.068751      5.168851
  H       0.826167     -5.239791      7.217054
  H      -2.861651     -3.443798      8.470391
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.285661568128
  N      -3.223411     -3.947158      1.566736
  C      -3.023503     -4.875091      0.449413
  C      -2.654753     -6.217442      1.018131
  N      -3.652997     -6.573341      2.043399
  C      -4.914124     -7.012280      1.418761
  C      -6.001222     -6.893908      2.449292
  N      -5.890469     -5.573516      3.065224
  Mo     -4.107684     -4.591961      3.332158
  N      -2.776419     -5.703783      4.414794
  C      -2.144583     -6.918162      3.896372
  C      -3.128965     -7.589591      2.974396
  H      -1.884545     -7.600691      4.719618
  H      -1.203329     -6.685943      3.366175
  H      -3.964381     -7.979363      3.569290
  H      -2.674501     -8.427586      2.418564
  H      -6.987375     -7.019867      1.976404
  H      -5.906597     -7.702488      3.198223
  H      -5.137651     -6.340866      0.580955
  H      -4.818860     -8.040655      1.030334
  H      -2.210545     -4.524345     -0.204128
  H      -3.929879     -4.943650     -0.178430
  H      -1.670525     -6.143130      1.496169
  H      -2.606190     -6.998195      0.239419
  C      -3.063835     -2.615616      1.220466
  C      -3.255243     -2.206121     -0.126114
  C      -3.117599     -0.889048     -0.523399
  C      -2.762237      0.066568      0.432442
  F      -2.657475      1.362801      0.048753
  C      -2.539666     -0.270091      1.746903
  C      -2.672549     -1.609842      2.169553
  C      -2.413755     -1.986374      3.536437
  O      -2.976898     -3.036734      4.046374
  C      -1.501909     -1.276071      4.416521
  F      -1.594556     -1.751487      5.695115
  S      -0.376265     -0.126110      4.094804
  C      -7.066076     -5.146872      3.718348
  C      -7.852428     -6.111518      4.307143
  C      -9.081723     -5.885257      5.006021
  C      -9.405357     -4.490807      4.993852
  F     -10.550866     -4.107662      5.622759
  C      -8.651149     -3.507419      4.419087
  C      -7.437032     -3.770824      3.758957
  C      -6.583316     -2.749762      3.172992
  O      -5.347558     -3.023810      2.893393
  C      -7.010128     -1.408153      2.829917
  F      -5.937333     -0.637751      2.463071
  S      -8.505650     -0.736878      2.735118
  C      -2.224566     -5.247544      5.616685
  C      -0.863227     -5.513477      5.894009
  C      -0.234941     -5.047644      7.038947
  C      -0.984832     -4.300210      7.944604
  F      -0.375985     -3.810400      9.052024
  C      -2.321786     -4.033760      7.740335
  C      -2.977601     -4.509497      6.588338
  C      -4.390801     -4.251398      6.376121
  O      -4.907184     -4.345649      5.188885
  C      -5.336901     -3.925685      7.424671
  F      -6.527675     -3.508361      6.890460
  S      -5.247279     -4.097388      9.057274
  H      -3.576699     -2.932098     -0.869530
  H      -3.307736     -0.587674     -1.553854
  H      -2.278566      0.503943      2.463797
  H      -7.476138     -7.135947      4.259426
  H      -9.679408     -6.653734      5.488295
  H      -9.010005     -2.482423      4.493627
  H      -0.264300     -6.059927      5.168430
  H       0.823351     -5.234979      7.221015
  H      -2.867333     -3.442907      8.471554
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.285969377202
  N      -3.225421     -3.934981      1.563002
  C      -3.054718     -4.860688      0.438218
  C      -2.679120     -6.205576      0.992670
  N      -3.658848     -6.562115      2.037962
  C      -4.920926     -7.028008      1.431705
  C      -5.997678     -6.908840      2.472166
  N      -5.889893     -5.580847      3.074709
  Mo     -4.113313     -4.588652      3.325432
  N      -2.774338     -5.688316      4.408717
  C      -2.127345     -6.890662      3.877494
  C      -3.107074     -7.573915      2.961191
  H      -1.852996     -7.572874      4.696263
  H      -1.193777     -6.638719      3.342794
  H      -3.931707     -7.983927      3.557765
  H      -2.642787     -8.396953      2.391723
  H      -6.988376     -7.041111      2.011100
  H      -5.890137     -7.709827      3.227510
  H      -5.159009     -6.376323      0.581897
  H      -4.810139     -8.061912      1.063038
  H      -2.253706     -4.510255     -0.229958
  H      -3.976513     -4.923288     -0.168113
  H      -1.685036     -6.141482      1.451874
  H      -2.654611     -6.985752      0.212762
  C      -3.056064     -2.603390      1.218251
  C      -3.255494     -2.189350     -0.124796
  C      -3.094743     -0.873598     -0.520804
  C      -2.710002      0.072093      0.432543
  F      -2.579566      1.366482      0.048653
  C      -2.485509     -0.269815      1.745875
  C      -2.644188     -1.606792      2.167385
  C      -2.405832     -1.984386      3.537442
  O      -3.004972     -3.017898      4.046169
  C      -1.487276     -1.294369      4.424654
  F      -1.615657     -1.750762      5.707950
  S      -0.322422     -0.183381      4.105156
  C      -7.068010     -5.152789      3.729873
  C      -7.840106     -6.113556      4.342313
  C      -9.064349     -5.886481      5.047209
  C      -9.396791     -4.496716      5.015590
  F     -10.540383     -4.110065      5.649005
  C      -8.656490     -3.515450      4.418297
  C      -7.446295     -3.778380      3.750710
  C      -6.603484     -2.760722      3.142464
  O      -5.368297     -3.033018      2.857224
  C      -7.039852     -1.426982      2.785637
  F      -5.972433     -0.653508      2.405704
  S      -8.542912     -0.776828      2.672209
  C      -2.228457     -5.240951      5.618260
  C      -0.868806     -5.507198      5.899768
  C      -0.248678     -5.051886      7.054519
  C      -1.005576     -4.315189      7.962319
  F      -0.404815     -3.837321      9.079928
  C      -2.341424     -4.046380      7.751435
  C      -2.988137     -4.510643      6.590328
  C      -4.399708     -4.249126      6.374495
  O      -4.912200     -4.331207      5.181862
  C      -5.348806     -3.931385      7.419588
  F      -6.532789     -3.490113      6.885168
  S      -5.261497     -4.118388      9.051027
  H      -3.597651     -2.906695     -0.867302
  H      -3.288432     -0.565923     -1.548783
  H      -2.205945      0.498605      2.461925
  H      -7.456529     -7.135860      4.307866
  H      -9.653275     -6.651095      5.545990
  H      -9.024523     -2.492810      4.480296
  H      -0.263394     -6.044899      5.173235
  H       0.808643     -5.239325      7.242049
  H      -2.892125     -3.462133      8.484284
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.286212729798
  N      -3.227832     -3.923922      1.560418
  C      -3.089900     -4.845858      0.427836
  C      -2.705470     -6.192871      0.968531
  N      -3.667759     -6.550286      2.032132
  C      -4.930520     -7.041296      1.443496
  C      -5.996187     -6.924667      2.495608
  N      -5.891019     -5.590652      3.085067
  Mo     -4.121101     -4.586834      3.318351
  N      -2.775811     -5.674473      4.402445
  C      -2.113210     -6.862633      3.857116
  C      -3.089927     -7.557574      2.947752
  H      -1.820977     -7.544904      4.669517
  H      -1.189720     -6.589905      3.315375
  H      -3.902801     -7.986172      3.547248
  H      -2.617328     -8.366849      2.365884
  H      -6.991831     -7.065178      2.048000
  H      -5.873245     -7.719063      3.255544
  H      -5.184708     -6.407204      0.584843
  H      -4.804804     -8.078860      1.090626
  H      -2.303806     -4.495192     -0.257552
  H      -4.027618     -4.904446     -0.154240
  H      -1.702368     -6.137072      1.408936
  H      -2.702988     -6.972023      0.187612
  C      -3.046358     -2.593035      1.220237
  C      -3.251690     -2.169676     -0.118597
  C      -3.062719     -0.856320     -0.511002
  C      -2.643482      0.075223      0.441175
  F      -2.480910      1.367013      0.059493
  C      -2.418475     -0.275425      1.752168
  C      -2.610452     -1.609080      2.171186
  C      -2.396247     -1.989937      3.543545
  O      -3.036648     -3.001472      4.046830
  C      -1.472065     -1.323979      4.441936
  F      -1.640503     -1.759479      5.727571
  S      -0.264640     -0.257480      4.131173
  C      -7.067470     -5.161977      3.745191
  C      -7.823079     -6.118049      4.383105
  C      -9.043199     -5.887887      5.094211
  C      -9.387875     -4.503222      5.039559
  F     -10.529696     -4.113016      5.675750
  C      -8.662987     -3.526063      4.416424
  C      -7.456587     -3.790898      3.742796
  C      -6.625759     -2.777098      3.109690
  O      -5.393027     -3.046061      2.817331
  C      -7.073930     -1.451694      2.736805
  F      -6.014350     -0.673483      2.344990
  S      -8.584367     -0.823755      2.608980
  C      -2.235205     -5.232331      5.615824
  C      -0.875600     -5.494818      5.899640
  C      -0.260833     -5.042117      7.058494
  C      -1.023070     -4.311946      7.966442
  F      -0.427205     -3.835975      9.087824
  C      -2.358977     -4.045926      7.752651
  C      -3.001078     -4.508148      6.587902
  C      -4.412132     -4.246678      6.369804
  O      -4.919755     -4.315679      5.173057
  C      -5.367179     -3.940934      7.411053
  F      -6.546447     -3.487810      6.874938
  S      -5.291296     -4.150715      9.040469
  H      -3.618134     -2.874794     -0.861038
  H      -3.259328     -0.539541     -1.535592
  H      -2.115045      0.484006      2.468106
  H      -7.430452     -7.137337      4.363543
  H      -9.622041     -6.647612      5.611896
  H      -9.041178     -2.506398      4.462815
  H      -0.264466     -6.025053      5.172653
  H       0.796775     -5.225402      7.248070
  H      -2.912630     -3.464618      8.485247
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.286499888881
  N      -3.231258     -3.911190      1.556354
  C      -3.123252     -4.828639      0.417420
  C      -2.729962     -6.176854      0.946840
  N      -3.677779     -6.533459      2.026158
  C      -4.940888     -7.046087      1.451789
  C      -5.995514     -6.937719      2.516014
  N      -5.892573     -5.601215      3.097046
  Mo     -4.129337     -4.581537      3.311230
  N      -2.777046     -5.658219      4.395797
  C      -2.101992     -6.832590      3.836907
  C      -3.077725     -7.537292      2.934995
  H      -1.791598     -7.515100      4.642277
  H      -1.189445     -6.541708      3.286480
  H      -3.879301     -7.982007      3.537480
  H      -2.598925     -8.334303      2.341677
  H      -6.996015     -7.085976      2.081834
  H      -5.856274     -7.729634      3.275801
  H      -5.210914     -6.424861      0.588593
  H      -4.800308     -8.084827      1.108417
  H      -2.352080     -4.476292     -0.283630
  H      -4.074244     -4.886499     -0.142603
  H      -1.719275     -6.128397      1.370145
  H      -2.747650     -6.955585      0.166000
  C      -3.036318     -2.581894      1.221165
  C      -3.248192     -2.149076     -0.113562
  C      -3.027227     -0.840648     -0.505198
  C      -2.567631      0.074919      0.443581
  F      -2.367524      1.361953      0.062209
  C      -2.341602     -0.283539      1.751936
  C      -2.572424     -1.611580      2.172111
  C      -2.386501     -1.993276      3.547132
  O      -3.069170     -2.980946      4.040970
  C      -1.461868     -1.350967      4.461034
  F      -1.668930     -1.771030      5.745011
  S      -0.203140     -0.341822      4.166060
  C      -7.063997     -5.173589      3.764836
  C      -7.800237     -6.124914      4.429918
  C      -9.016094     -5.890624      5.148907
  C      -9.376519     -4.512116      5.069731
  F     -10.515898     -4.119337      5.709552
  C      -8.670003     -3.540083      4.417564
  C      -7.468249     -3.807941      3.737065
  C      -6.652653     -2.798795      3.074109
  O      -5.424042     -3.062254      2.772643
  C      -7.116590     -1.483156      2.680835
  F      -6.068150     -0.697729      2.278180
  S      -8.634808     -0.878707      2.548782
  C      -2.242274     -5.219548      5.611071
  C      -0.882750     -5.478362      5.899149
  C      -0.275117     -5.031387      7.063765
  C      -1.045164     -4.313280      7.974355
  F      -0.456910     -3.843669      9.102744
  C      -2.380864     -4.051116      7.756959
  C      -3.015592     -4.504334      6.584002
  C      -4.425283     -4.242269      6.363341
  O      -4.926097     -4.293306      5.162457
  C      -5.384761     -3.951552      7.402749
  F      -6.565344     -3.500019      6.868941
  S      -5.310509     -4.169438      9.031208
  H      -3.643557     -2.841179     -0.853286
  H      -3.227999     -0.515387     -1.526154
  H      -2.008325      0.465499      2.465531
  H      -7.396083     -7.139864      4.425506
  H      -9.582480     -6.644863      5.688031
  H      -9.059941     -2.524482      4.447239
  H      -0.264956     -5.999535      5.171497
  H       0.782532     -5.210682      7.256037
  H      -2.940127     -3.478695      8.492154
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.286736668500
  N      -3.234201     -3.898993      1.552213
  C      -3.151198     -4.811195      0.408137
  C      -2.752239     -6.160922      0.929184
  N      -3.689934     -6.515100      2.019874
  C      -4.954303     -7.040753      1.455196
  C      -5.998413     -6.946131      2.531635
  N      -5.895701     -5.611462      3.110685
  Mo     -4.136835     -4.574478      3.305855
  N      -2.779153     -5.644412      4.389885
  C      -2.096877     -6.806928      3.818762
  C      -3.074928     -7.517321      2.923622
  H      -1.769865     -7.490857      4.616324
  H      -1.194642     -6.502788      3.258861
  H      -3.867386     -7.972143      3.529974
  H      -2.593717     -8.306834      2.322425
  H      -7.003318     -7.100799      2.109602
  H      -5.843977     -7.740971      3.285718
  H      -5.238407     -6.422262      0.594914
  H      -4.803378     -8.077408      1.110052
  H      -2.392465     -4.457329     -0.305359
  H      -4.111443     -4.868792     -0.135446
  H      -1.736044     -6.118232      1.338982
  H      -2.785518     -6.938938      0.148283
  C      -3.023575     -2.572354      1.222253
  C      -3.239266     -2.129821     -0.109356
  C      -2.982841     -0.829130     -0.502881
  C      -2.480322      0.069168      0.441189
  F      -2.237456      1.348704      0.058017
  C      -2.255867     -0.295948      1.747154
  C      -2.530689     -1.615625      2.171677
  C      -2.375967     -1.995845      3.548994
  O      -3.097335     -2.960555      4.030033
  C      -1.458698     -1.369801      4.481242
  F      -1.729761     -1.740605      5.766622
  S      -0.172033     -0.390425      4.211074
  C      -7.058287     -5.185758      3.788868
  C      -7.774233     -6.132469      4.480678
  C      -8.984216     -5.892736      5.211126
  C      -9.360259     -4.519903      5.111472
  F     -10.494102     -4.125483      5.759310
  C      -8.673202     -3.553825      4.429677
  C      -7.479238     -3.826680      3.737926
  C      -6.680201     -2.823781      3.041328
  O      -5.457379     -3.080297      2.728818
  C      -7.161597     -1.518276      2.622853
  F      -6.126092     -0.732219      2.197775
  S      -8.686835     -0.938792      2.479934
  C      -2.249741     -5.207075      5.604499
  C      -0.889580     -5.462053      5.896216
  C      -0.287194     -5.020007      7.064536
  C      -1.064070     -4.313760      7.978734
  F      -0.481775     -3.848717      9.112364
  C      -2.399822     -4.056823      7.759758
  C      -3.029697     -4.501427      6.579665
  C      -4.438216     -4.238243      6.356194
  O      -4.930632     -4.266537      5.151653
  C      -5.404249     -3.968601      7.394411
  F      -6.595857     -3.552576      6.859227
  S      -5.340165     -4.208053      9.020370
  H      -3.665601     -2.808644     -0.844228
  H      -3.186360     -0.496486     -1.520721
  H      -1.889259      0.440877      2.457244
  H      -7.358081     -7.142634      4.488368
  H      -9.536399     -6.641205      5.772769
  H      -9.073155     -2.542295      4.446276
  H      -0.266729     -5.974750      5.166913
  H       0.770977     -5.194709      7.257358
  H      -2.963723     -3.493386      8.498125
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.286931632271
  N      -3.235617     -3.888588      1.549533
  C      -3.178227     -4.795464      0.400008
  C      -2.773906     -6.147822      0.912042
  N      -3.699809     -6.503260      2.012608
  C      -4.965420     -7.039054      1.459044
  C      -5.999091     -6.957225      2.547750
  N      -5.898891     -5.622969      3.123381
  Mo     -4.143455     -4.570272      3.300852
  N      -2.781969     -5.633083      4.384149
  C      -2.090722     -6.783073      3.801300
  C      -3.070459     -7.500851      2.912561
  H      -1.745721     -7.468051      4.590389
  H      -1.198839     -6.464927      3.232558
  H      -3.853815     -7.961662      3.525985
  H      -2.587541     -8.287514      2.309015
  H      -7.007155     -7.121946      2.136811
  H      -5.829734     -7.753336      3.297839
  H      -5.264647     -6.417734      0.606192
  H      -4.808969     -8.072234      1.106144
  H      -2.432081     -4.442261     -0.326897
  H      -4.147692     -4.849192     -0.127361
  H      -1.752918     -6.105217      1.309326
  H      -2.816011     -6.923604      0.129398
  C      -3.010722     -2.564664      1.224800
  C      -3.225797     -2.111828     -0.104819
  C      -2.939673     -0.818236     -0.498136
  C      -2.405971      0.065361      0.444136
  F      -2.129944      1.338297      0.060569
  C      -2.186583     -0.306362      1.748268
  C      -2.495570     -1.619046      2.174461
  C      -2.370311     -1.999421      3.553558
  O      -3.123444     -2.944287      4.022686
  C      -1.460381     -1.386299      4.503348
  F      -1.763228     -1.749846      5.782263
  S      -0.121614     -0.474504      4.253246
  C      -7.055590     -5.198528      3.808118
  C      -7.755913     -6.140121      4.522386
  C      -8.962155     -5.896074      5.259578
  C      -9.352017     -4.528232      5.140600
  F     -10.482441     -4.133857      5.792477
  C      -8.679592     -3.568157      4.435111
  C      -7.491147     -3.845624      3.736638
  C      -6.705196     -2.849033      3.012659
  O      -5.486249     -3.096370      2.691951
  C      -7.205214     -1.553273      2.571847
  F      -6.179474     -0.756162      2.150932
  S      -8.736779     -0.994041      2.426810
  C      -2.257179     -5.195390      5.597812
  C      -0.895310     -5.443652      5.892015
  C      -0.296859     -5.002383      7.061717
  C      -1.079606     -4.304953      7.978582
  F      -0.501518     -3.840517      9.114715
  C      -2.415977     -4.055240      7.758448
  C      -3.042571     -4.497408      6.574768
  C      -4.450913     -4.236536      6.348137
  O      -4.938078     -4.243984      5.141647
  C      -5.421575     -3.986517      7.388197
  F      -6.610373     -3.561107      6.856700
  S      -5.358376     -4.227284      9.014414
  H      -3.676182     -2.778599     -0.836590
  H      -3.142845     -0.478655     -1.513755
  H      -1.798367      0.419740      2.457981
  H      -7.329046     -7.145942      4.541993
  H      -9.502453     -6.639101      5.839882
  H      -9.087668     -2.559913      4.439259
  H      -0.268661     -5.949153      5.160705
  H       0.762467     -5.170676      7.254017
  H      -2.983938     -3.497691      8.498134
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.287090753275
  N      -3.236470     -3.884909      1.548720
  C      -3.184882     -4.791138      0.398108
  C      -2.781016     -6.144898      0.908183
  N      -3.701784     -6.501537      2.010800
  C      -4.969016     -7.035511      1.462006
  C      -5.998452     -6.958236      2.555448
  N      -5.899126     -5.624620      3.132005
  Mo     -4.142303     -4.566589      3.302542
  N      -2.780312     -5.629737      4.382844
  C      -2.088345     -6.777611      3.797122
  C      -3.069957     -7.496469      2.910270
  H      -1.738895     -7.463472      4.583548
  H      -1.198477     -6.457393      3.226026
  H      -3.851292     -7.954239      3.528780
  H      -2.588877     -8.286875      2.310076
  H      -7.007010     -7.126692      2.147055
  H      -5.825202     -7.755722      3.303472
  H      -5.273851     -6.406176      0.616855
  H      -4.816118     -8.065899      1.099536
  H      -2.440346     -4.440662     -0.331826
  H      -4.155878     -4.840281     -0.127235
  H      -1.758755     -6.098916      1.302215
  H      -2.821865     -6.919328      0.124113
  C      -3.006017     -2.562437      1.222592
  C      -3.217188     -2.109653     -0.108503
  C      -2.921441     -0.819460     -0.504685
  C      -2.382054      0.063217      0.436131
  F      -2.096259      1.332860      0.049004
  C      -2.168312     -0.306993      1.741382
  C      -2.486816     -1.616352      2.170483
  C      -2.368824     -1.994812      3.550475
  O      -3.123672     -2.938810      4.019522
  C      -1.464683     -1.375021      4.502988
  F      -1.780757     -1.725920      5.782404
  S      -0.122555     -0.467515      4.254060
  C      -7.056702     -5.200671      3.815481
  C      -7.757425     -6.141508      4.531217
  C      -8.964619     -5.897925      5.266226
  C      -9.356664     -4.530315      5.143676
  F     -10.488292     -4.138028      5.793445
  C      -8.684035     -3.570956      4.437185
  C      -7.494774     -3.848868      3.740934
  C      -6.711405     -2.854564      3.011944
  O      -5.491941     -3.096202      2.690379
  C      -7.220627     -1.562612      2.564433
  F      -6.199073     -0.761168      2.142777
  S      -8.755808     -1.015219      2.413739
  C      -2.256036     -5.193094      5.597121
  C      -0.893652     -5.440192      5.891805
  C      -0.296815     -5.003521      7.063943
  C      -1.081716     -4.312060      7.984233
  F      -0.505487     -3.853481      9.123602
  C      -2.418081     -4.063140      7.763114
  C      -3.042360     -4.499538      6.576388
  C      -4.450548     -4.238609      6.348366
  O      -4.938164     -4.234957      5.141821
  C      -5.419783     -3.997673      7.393020
  F      -6.610784     -3.572420      6.866081
  S      -5.351946     -4.247193      9.017946
  H      -3.672047     -2.775675     -0.838359
  H      -3.120988     -0.481081     -1.521554
  H      -1.777602      0.417859      2.451161
  H      -7.328816     -7.146803      4.552873
  H      -9.504152     -6.640590      5.847743
  H      -9.093110     -2.562834      4.438355
  H      -0.266818     -5.942326      5.158080
  H       0.762660     -5.171411      7.256415
  H      -2.988309     -3.510029      8.504783
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.287276248297
  N      -3.237294     -3.874971      1.544746
  C      -3.210128     -4.778538      0.389743
  C      -2.805715     -6.136464      0.889844
  N      -3.709547     -6.496766      2.002438
  C      -4.980289     -7.036064      1.471253
  C      -5.996121     -6.967388      2.578872
  N      -5.900971     -5.631212      3.150071
  Mo     -4.143696     -4.559235      3.300587
  N      -2.781359     -5.619499      4.375688
  C      -2.080858     -6.757205      3.779561
  C      -3.062948     -7.483522      2.898115
  H      -1.716823     -7.443782      4.558759
  H      -1.198961     -6.423968      3.203025
  H      -3.835652     -7.942351      3.527156
  H      -2.581819     -8.275856      2.300495
  H      -7.006994     -7.147484      2.181102
  H      -5.808568     -7.762865      3.326092
  H      -5.302941     -6.397795      0.638738
  H      -4.829571     -8.062043      1.095846
  H      -2.473532     -4.434251     -0.351073
  H      -4.189195     -4.814803     -0.122234
  H      -1.777968     -6.086910      1.270404
  H      -2.851829     -6.907376      0.102701
  C      -2.988668     -2.555472      1.219332
  C      -3.192454     -2.096986     -0.112211
  C      -2.867785     -0.814651     -0.509768
  C      -2.309104      0.058341      0.430118
  F      -1.994459      1.319959      0.039226
  C      -2.109169     -0.313620      1.736799
  C      -2.455587     -1.615093      2.167716
  C      -2.363298     -1.991667      3.550085
  O      -3.134595     -2.926746      4.012629
  C      -1.470393     -1.373681      4.517055
  F      -1.836674     -1.686637      5.793641
  S      -0.106063     -0.494871      4.285528
  C      -7.059257     -5.207634      3.834110
  C      -7.753623     -6.143723      4.563503
  C      -8.955837     -5.898541      5.302966
  C      -9.352262     -4.532369      5.171968
  F     -10.480041     -4.140261      5.827420
  C      -8.686808     -3.577146      4.452552
  C      -7.502999     -3.858130      3.748898
  C      -6.731160     -2.871653      2.997565
  O      -5.511801     -3.101513      2.670492
  C      -7.263155     -1.592600      2.528707
  F      -6.252271     -0.781883      2.099570
  S      -8.807333     -1.081029      2.352436
  C      -2.259884     -5.186186      5.593190
  C      -0.896097     -5.426588      5.888147
  C      -0.303362     -4.993542      7.063823
  C      -1.093297     -4.310936      7.987324
  F      -0.520597     -3.856218      9.129951
  C      -2.430479     -4.066887      7.764003
  C      -3.050457     -4.500747      6.574856
  C      -4.459410     -4.242723      6.342884
  O      -4.944979     -4.211141      5.134827
  C      -5.432068     -4.031831      7.392151
  F      -6.623479     -3.597414      6.870958
  S      -5.366330     -4.319438      9.011282
  H      -3.663116     -2.754373     -0.840086
  H      -3.059120     -0.473316     -1.527488
  H      -1.709927      0.404523      2.448790
  H      -7.320536     -7.147420      4.591408
  H      -9.488895     -6.637644      5.894947
  H      -9.098149     -2.569673      4.448494
  H      -0.267326     -5.920927      5.150377
  H       0.757029     -5.156343      7.256819
  H      -3.004663     -3.517831      8.505968
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.287349726098
  N      -3.239879     -3.868778      1.543391
  C      -3.224227     -4.771220      0.386920
  C      -2.819214     -6.130452      0.881828
  N      -3.714521     -6.492366      1.999881
  C      -4.987715     -7.034258      1.477851
  C      -5.995324     -6.970303      2.593012
  N      -5.902559     -5.632815      3.161153
  Mo     -4.145055     -4.552829      3.301627
  N      -2.781776     -5.612627      4.371916
  C      -2.077573     -6.745687      3.770890
  C      -3.059484     -7.475825      2.892703
  H      -1.707090     -7.431815      4.547409
  H      -1.199947     -6.405678      3.191796
  H      -3.827364     -7.937660      3.525491
  H      -2.577653     -8.266582      2.293581
  H      -7.007842     -7.155554      2.201726
  H      -5.799048     -7.763927      3.339869
  H      -5.318929     -6.393471      0.650458
  H      -4.836987     -8.058588      1.098007
  H      -2.490887     -4.428880     -0.357954
  H      -4.207013     -4.801861     -0.118147
  H      -1.788498     -6.081523      1.254885
  H      -2.870720     -6.899916      0.093631
  C      -2.980460     -2.551287      1.217941
  C      -3.179488     -2.091423     -0.113817
  C      -2.837105     -0.814156     -0.513133
  C      -2.266045      0.052268      0.425278
  F      -1.931718      1.307912      0.031504
  C      -2.073960     -0.319648      1.733132
  C      -2.439327     -1.615106      2.166136
  C      -2.360258     -1.988178      3.549506
  O      -3.138152     -2.920282      4.008269
  C      -1.476960     -1.369098      4.524566
  F      -1.862986     -1.670542      5.798441
  S      -0.103147     -0.502904      4.304234
  C      -7.061214     -5.210632      3.844618
  C      -7.753835     -6.145634      4.577196
  C      -8.955014     -5.900222      5.316628
  C      -9.353471     -4.534900      5.182923
  F     -10.480585     -4.142423      5.839938
  C      -8.691272     -3.581062      4.459060
  C      -7.508299     -3.862649      3.753909
  C      -6.743368     -2.879595      2.992308
  O      -5.523851     -3.103025      2.663968
  C      -7.288368     -1.609845      2.510572
  F      -6.285175     -0.791197      2.078271
  S      -8.837855     -1.122108      2.321161
  C      -2.260152     -5.181348      5.590655
  C      -0.895623     -5.417500      5.883846
  C      -0.304582     -4.986161      7.061302
  C      -1.096859     -4.309520      7.986882
  F      -0.525701     -3.856296      9.130877
  C      -2.435111     -4.069296      7.764219
  C      -3.052954     -4.501631      6.573864
  C      -4.462784     -4.245778      6.342448
  O      -4.947095     -4.196757      5.133884
  C      -5.435832     -4.054050      7.394228
  F      -6.629361     -3.615194      6.879988
  S      -5.366739     -4.364209      9.008920
  H      -3.658775     -2.743641     -0.840683
  H      -3.022991     -0.471740     -1.531509
  H      -1.666331      0.394072      2.445005
  H      -7.319140     -7.148651      4.607297
  H      -9.486564     -6.638183      5.911388
  H      -9.104435     -2.574312      4.452689
  H      -0.265761     -5.907064      5.143841
  H       0.756378     -5.145512      7.254039
  H      -3.011089     -3.523489      8.507179
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7475.781297903432
  N      -3.243033     -3.857672      1.539298
  C      -3.258582     -4.757264      0.379742
  C      -2.848250     -6.118933      0.861831
  N      -3.723629     -6.485156      1.993600
  C      -5.000870     -7.037688      1.493185
  C      -5.990250     -6.979002      2.624636
  N      -5.904513     -5.634981      3.178687
  Mo     -4.148049     -4.541970      3.299610
  N      -2.783755     -5.598203      4.362049
  C      -2.068015     -6.719151      3.750094
  C      -3.047164     -7.460748      2.879384
  H      -1.681540     -7.402561      4.521063
  H      -1.201379     -6.361384      3.165394
  H      -3.802927     -7.933772      3.518415
  H      -2.560942     -8.244179      2.274270
  H      -7.006391     -7.178636      2.250250
  H      -5.772057     -7.763016      3.375234
  H      -5.350374     -6.400181      0.670695
  H      -4.847163     -8.061347      1.112622
  H      -2.537300     -4.417986     -0.378059
  H      -4.252386     -4.778301     -0.103389
  H      -1.810781     -6.072705      1.216409
  H      -2.914335     -6.885460      0.071860
  C      -2.963471     -2.544286      1.215263
  C      -3.155637     -2.078486     -0.115308
  C      -2.781898     -0.809714     -0.514121
  C      -2.188124      0.041734      0.423440
  F      -1.820239      1.287535      0.028167
  C      -2.008402     -0.333159      1.732213
  C      -2.406688     -1.618954      2.165682
  C      -2.352282     -1.987306      3.550365
  O      -3.147881     -2.909249      4.000368
  C      -1.483260     -1.373620      4.541607
  F      -1.908561     -1.650951      5.808511
  S      -0.086407     -0.540420      4.346510
  C      -7.061786     -5.214450      3.863269
  C      -7.747329     -6.145012      4.607859
  C      -8.944416     -5.896199      5.351003
  C      -9.347575     -4.533164      5.208637
  F     -10.470881     -4.136664      5.871320
  C      -8.694651     -3.584595      4.470455
  C      -7.515699     -3.869867      3.759117
  C      -6.765070     -2.894426      2.975101
  O      -5.545676     -3.106846      2.644976
  C      -7.333455     -1.644037      2.467696
  F      -6.345093     -0.808666      2.033052
  S      -8.891733     -1.203818      2.248943
  C      -2.263456     -5.171097      5.583923
  C      -0.897808     -5.397429      5.875889
  C      -0.312805     -4.968348      7.057759
  C      -1.111824     -4.304656      7.986028
  F      -0.546230     -3.853399      9.133614
  C      -2.452165     -4.073989      7.763032
  C      -3.063133     -4.503932      6.568817
  C      -4.474330     -4.252158      6.337328
  O      -4.954345     -4.169636      5.128211
  C      -5.449085     -4.096190      7.391365
  F      -6.643511     -3.641233      6.891458
  S      -5.378097     -4.462552      8.993727
  H      -3.651928     -2.717437     -0.842266
  H      -2.959827     -0.462120     -1.532129
  H      -1.586013      0.371193      2.444737
  H      -7.309053     -7.146200      4.645336
  H      -9.471004     -6.629582      5.955765
  H      -9.111313     -2.579407      4.458408
  H      -0.262922     -5.876608      5.133595
  H       0.749022     -5.119541      7.251969
  H      -3.032993     -3.535370      8.507316
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.287474307131
  N      -3.244000     -3.852712      1.538351
  C      -3.269852     -4.753406      0.379200
  C      -2.859084     -6.115113      0.856144
  N      -3.727550     -6.484263      1.991798
  C      -5.008220     -7.037512      1.500840
  C      -5.988575     -6.979020      2.639017
  N      -5.907428     -5.631050      3.186150
  Mo     -4.148983     -4.533486      3.301134
  N      -2.786632     -5.591531      4.356029
  C      -2.066988     -6.710564      3.742518
  C      -3.043340     -7.457106      2.874974
  H      -1.677602     -7.390915      4.514538
  H      -1.203764     -6.346084      3.157403
  H      -3.794966     -7.935927      3.514343
  H      -2.554826     -8.235941      2.265784
  H      -7.006368     -7.184062      2.272411
  H      -5.759462     -7.755855      3.393037
  H      -5.363272     -6.402843      0.678717
  H      -4.854517     -8.062144      1.122514
  H      -2.549644     -4.416284     -0.380456
  H      -4.267095     -4.768972     -0.096060
  H      -1.819314     -6.072883      1.204343
  H      -2.932138     -6.880175      0.065211
  C      -2.953078     -2.542092      1.212560
  C      -3.138802     -2.077288     -0.118303
  C      -2.752161     -0.811774     -0.517121
  C      -2.154308      0.034924      0.420587
  F      -1.773035      1.276361      0.024517
  C      -1.983053     -0.338844      1.731124
  C      -2.393666     -1.620784      2.164784
  C      -2.347753     -1.985371      3.549651
  O      -3.143908     -2.908918      3.996082
  C      -1.490735     -1.372695      4.550651
  F      -1.930316     -1.649522      5.813113
  S      -0.089824     -0.544105      4.373727
  C      -7.064573     -5.213633      3.869940
  C      -7.750726     -6.144589      4.613183
  C      -8.945915     -5.895191      5.357452
  C      -9.347437     -4.531429      5.219034
  F     -10.468591     -4.131764      5.886270
  C      -8.696900     -3.583324      4.479959
  C      -7.518695     -3.869100      3.764881
  C      -6.775194     -2.895589      2.974278
  O      -5.554361     -3.101842      2.647474
  C      -7.355291     -1.657783      2.453471
  F      -6.376181     -0.809503      2.020476
  S      -8.917858     -1.248885      2.215046
  C      -2.263634     -5.165994      5.579504
  C      -0.897518     -5.386025      5.867409
  C      -0.314267     -4.954730      7.050259
  C      -1.115003     -4.296101      7.978837
  F      -0.550782     -3.842008      9.125989
  C      -2.457591     -4.072207      7.758475
  C      -3.065734     -4.504850      6.564431
  C      -4.478938     -4.257111      6.337324
  O      -4.958584     -4.156047      5.129344
  C      -5.451621     -4.125358      7.393409
  F      -6.648573     -3.658522      6.908699
  S      -5.372577     -4.534039      8.984251
  H      -3.638368     -2.711009     -0.847077
  H      -2.923387     -0.463468     -1.535889
  H      -1.557409      0.363284      2.443615
  H      -7.314268     -7.146242      4.650397
  H      -9.473510     -6.628053      5.961921
  H      -9.113053     -2.578090      4.470718
  H      -0.260582     -5.861047      5.124657
  H       0.748122     -5.100548      7.244656
  H      -3.039462     -3.535855      8.503180
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.287396806253
  N      -3.239717     -3.867684      1.542698
  C      -3.236234     -4.769034      0.385228
  C      -2.826400     -6.128711      0.875712
  N      -3.716367     -6.492340      1.998495
  C      -4.989358     -7.041126      1.482301
  C      -5.993406     -6.974828      2.600835
  N      -5.903648     -5.633522      3.160416
  Mo     -4.147173     -4.553020      3.298646
  N      -2.783360     -5.609850      4.368365
  C      -2.073687     -6.738304      3.764686
  C      -3.053640     -7.473718      2.889013
  H      -1.696436     -7.422182      4.539856
  H      -1.200472     -6.391922      3.182855
  H      -3.817042     -7.942229      3.522025
  H      -2.568351     -8.259623      2.286324
  H      -7.007034     -7.166354      2.215665
  H      -5.789610     -7.762774      3.351644
  H      -5.324111     -6.408151      0.650621
  H      -4.835544     -8.067654      1.109435
  H      -2.510670     -4.425968     -0.366821
  H      -4.224291     -4.800918     -0.109201
  H      -1.793848     -6.081621      1.243223
  H      -2.883371     -6.897152      0.086823
  C      -2.978382     -2.550779      1.219209
  C      -3.177941     -2.085794     -0.110933
  C      -2.830334     -0.808983     -0.506826
  C      -2.252036      0.051568      0.432807
  F      -1.912002      1.306908      0.042370
  C      -2.058774     -0.324940      1.738996
  C      -2.431813     -1.619687      2.169325
  C      -2.357957     -1.993877      3.552296
  O      -3.145138     -2.919496      4.007516
  C      -1.473583     -1.380051      4.529714
  F      -1.864668     -1.677175      5.802275
  S      -0.092264     -0.525066      4.313282
  C      -7.059725     -5.211028      3.846198
  C      -7.746996     -6.143531      4.586776
  C      -8.947504     -5.895389      5.328364
  C      -9.350469     -4.532171      5.186471
  F     -10.477215     -4.138330      5.842950
  C      -8.692550     -3.581156      4.454734
  C      -7.510815     -3.865115      3.749045
  C      -6.747856     -2.883058      2.982817
  O      -5.528936     -3.105830      2.655396
  C      -7.293912     -1.614980      2.497483
  F      -6.291935     -0.793891      2.069339
  S      -8.844121     -1.130948      2.304504
  C      -2.262894     -5.178140      5.587048
  C      -0.897404     -5.409780      5.880164
  C      -0.308093     -4.977417      7.057923
  C      -1.102943     -4.305597      7.984774
  F      -0.533691     -3.851612      9.129565
  C      -2.442054     -4.070373      7.762843
  C      -3.058141     -4.502772      6.570987
  C      -4.468140     -4.246969      6.339950
  O      -4.951559     -4.193981      5.131792
  C      -5.441301     -4.056637      7.391869
  F      -6.632089     -3.610544      6.880133
  S      -5.375165     -4.381928      9.003872
  H      -3.662147     -2.732223     -0.839668
  H      -3.017270     -0.462395     -1.523565
  H      -1.645048      0.384892      2.451316
  H      -7.309519     -7.145149      4.622448
  H      -9.475799     -6.630497      5.929573
  H      -9.108446     -2.575671      4.443130
  H      -0.264393     -5.895693      5.140447
  H       0.753521     -5.132760      7.250280
  H      -3.019450     -3.527877      8.507059
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.287553723485
  N      -3.243855     -3.854545      1.538061
  C      -3.278638     -4.752389      0.377405
  C      -2.862529     -6.115366      0.851691
  N      -3.727216     -6.484887      1.991225
  C      -5.005567     -7.045430      1.502482
  C      -5.986339     -6.984086      2.641468
  N      -5.906804     -5.633688      3.180925
  Mo     -4.149961     -4.538515      3.297429
  N      -2.786285     -5.593328      4.356056
  C      -2.062427     -6.707276      3.740021
  C      -3.038101     -7.456669      2.872388
  H      -1.666353     -7.387214      4.509056
  H      -1.202306     -6.339587      3.152020
  H      -3.786281     -7.940286      3.512062
  H      -2.546513     -8.232515      2.261843
  H      -7.004192     -7.195658      2.278713
  H      -5.753313     -7.757842      3.398077
  H      -5.362303     -6.416792      0.676644
  H      -4.849664     -8.071633      1.129267
  H      -2.568090     -4.413061     -0.390326
  H      -4.279834     -4.772477     -0.089916
  H      -1.821744     -6.072254      1.196031
  H      -2.937848     -6.879417      0.060004
  C      -2.956574     -2.543189      1.215618
  C      -3.146356     -2.071872     -0.113684
  C      -2.760955     -0.805855     -0.509710
  C      -2.156859      0.037334      0.428930
  F      -1.776687      1.280506      0.036297
  C      -1.979704     -0.341719      1.736617
  C      -2.392137     -1.624499      2.168248
  C      -2.347711     -1.991871      3.552919
  O      -3.152399     -2.908418      3.997579
  C      -1.483174     -1.381316      4.550014
  F      -1.920454     -1.651629      5.813522
  S      -0.077080     -0.561454      4.365907
  C      -7.061009     -5.213763      3.867730
  C      -7.741113     -6.141522      4.620868
  C      -8.936572     -5.889052      5.367536
  C      -9.343902     -4.527731      5.217929
  F     -10.465269     -4.129257      5.882354
  C      -8.696293     -3.582619      4.470568
  C      -7.519771     -3.871696      3.756664
  C      -6.773467     -2.898783      2.964209
  O      -5.553839     -3.107383      2.637519
  C      -7.347773     -1.655150      2.445550
  F      -6.363879     -0.812154      2.018842
  S      -8.908186     -1.230941      2.212515
  C      -2.267049     -5.166176      5.578436
  C      -0.899377     -5.382413      5.868645
  C      -0.317361     -4.951663      7.051302
  C      -1.121071     -4.297952      7.982414
  F      -0.558676     -3.845066      9.131120
  C      -2.463536     -4.077926      7.761530
  C      -3.071217     -4.508672      6.565305
  C      -4.483516     -4.258923      6.334706
  O      -4.961168     -4.160885      5.126586
  C      -5.459039     -4.116627      7.389732
  F      -6.649748     -3.646715      6.898197
  S      -5.391500     -4.520565      8.983400
  H      -3.649999     -2.702487     -0.842805
  H      -2.937277     -0.454005     -1.526504
  H      -1.549004      0.357393      2.449359
  H      -7.300327     -7.141357      4.664160
  H      -9.459507     -6.618952      5.979709
  H      -9.115095     -2.578486      4.454184
  H      -0.259557     -5.853979      5.125709
  H       0.745810     -5.094534      7.244443
  H      -3.047182     -3.545672      8.508097
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.287580594769
  N      -3.246717     -3.852134      1.538290
  C      -3.285045     -4.751009      0.378537
  C      -2.869378     -6.113922      0.849930
  N      -3.728700     -6.485909      1.991939
  C      -5.009352     -7.046433      1.510032
  C      -5.984408     -6.982828      2.652892
  N      -5.909577     -5.628787      3.184931
  Mo     -4.149824     -4.532525      3.300749
  N      -2.786881     -5.590885      4.353861
  C      -2.060546     -6.703492      3.737220
  C      -3.033740     -7.455725      2.870331
  H      -1.662869     -7.381534      4.507013
  H      -1.201784     -6.332519      3.149295
  H      -3.778875     -7.944352      3.509740
  H      -2.539631     -8.227787      2.257029
  H      -7.002924     -7.200709      2.295958
  H      -5.743085     -7.749885      3.413229
  H      -5.368950     -6.419625      0.684088
  H      -4.855257     -8.073724      1.138886
  H      -2.574491     -4.413146     -0.389693
  H      -4.287470     -4.768192     -0.085828
  H      -1.827189     -6.072823      1.190529
  H      -2.948509     -6.876451      0.057122
  C      -2.950994     -2.542752      1.213929
  C      -3.136740     -2.074016     -0.116363
  C      -2.745030     -0.810353     -0.514586
  C      -2.140991      0.032428      0.423530
  F      -1.755178      1.273155      0.028854
  C      -1.969242     -0.343817      1.732939
  C      -2.385810     -1.624584      2.166471
  C      -2.344210     -1.989225      3.551861
  O      -3.144731     -2.909930      3.996589
  C      -1.486764     -1.377839      4.553675
  F      -1.931650     -1.650212      5.814719
  S      -0.080781     -0.555646      4.380434
  C      -7.065877     -5.210817      3.868446
  C      -7.750564     -6.140446      4.615335
  C      -8.947250     -5.889473      5.359339
  C      -9.352087     -4.526916      5.214716
  F     -10.474356     -4.128599      5.878977
  C      -8.702131     -3.580042      4.472592
  C      -7.523338     -3.867954      3.760353
  C      -6.778052     -2.894763      2.969701
  O      -5.555977     -3.099515      2.648840
  C      -7.357401     -1.657221      2.444103
  F      -6.377524     -0.807360      2.020659
  S      -8.919753     -1.250079      2.197467
  C      -2.265248     -5.163840      5.576912
  C      -0.896342     -5.373561      5.862303
  C      -0.314049     -4.941974      7.045072
  C      -1.118641     -4.294023      7.978605
  F      -0.556253     -3.840575      9.127081
  C      -2.463023     -4.079966      7.761192
  C      -3.069861     -4.511501      6.565372
  C      -4.483625     -4.264849      6.338542
  O      -4.962505     -4.155133      5.131980
  C      -5.456406     -4.136794      7.396600
  F      -6.648234     -3.657063      6.916520
  S      -5.381387     -4.567122      8.982649
  H      -3.641197     -2.703546     -0.845615
  H      -2.917186     -0.460260     -1.532625
  H      -1.538860      0.355992      2.444855
  H      -7.311988     -7.141072      4.656880
  H      -9.473050     -6.620793      5.967281
  H      -9.119889     -2.575432      4.459029
  H      -0.255853     -5.840978      5.117510
  H       0.749997     -5.080171      7.236319
  H      -3.047490     -3.551575      8.509772
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.287633439428
  N      -3.252494     -3.841531      1.532952
  C      -3.333647     -4.734336      0.370311
  C      -2.906244     -6.100605      0.824188
  N      -3.737848     -6.477958      1.985528
  C      -5.019479     -7.059634      1.531478
  C      -5.973855     -6.996509      2.692759
  N      -5.911257     -5.632339      3.198903
  Mo     -4.154709     -4.524334      3.294836
  N      -2.787600     -5.575142      4.342456
  C      -2.043769     -6.667547      3.710368
  C      -3.011924     -7.436760      2.852087
  H      -1.620428     -7.340827      4.470517
  H      -1.201975     -6.273038      3.113095
  H      -3.738261     -7.944663      3.497982
  H      -2.509234     -8.195312      2.229100
  H      -6.995114     -7.238506      2.360183
  H      -5.702791     -7.746786      3.459977
  H      -5.401213     -6.445372      0.706009
  H      -4.858583     -8.088425      1.167397
  H      -2.647539     -4.396940     -0.419783
  H      -4.351049     -4.746775     -0.060658
  H      -1.855995     -6.061462      1.139395
  H      -3.004984     -6.859033      0.029767
  C      -2.937030     -2.536553      1.213499
  C      -3.120544     -2.054393     -0.113174
  C      -2.694869     -0.801237     -0.508364
  C      -2.058410      0.018978      0.429283
  F      -1.635990      1.248589      0.036207
  C      -1.893699     -0.365749      1.736733
  C      -2.348316     -1.634757      2.168863
  C      -2.334395     -1.995799      3.555348
  O      -3.163284     -2.896851      3.989145
  C      -1.485117     -1.394070      4.570588
  F      -1.970422     -1.632586      5.822933
  S      -0.050614     -0.617870      4.420817
  C      -7.064185     -5.213332      3.885646
  C      -7.735945     -6.134282      4.654764
  C      -8.929125     -5.876947      5.403602
  C      -9.345177     -4.520066      5.237643
  F     -10.464838     -4.118597      5.903464
  C      -8.707855     -3.581993      4.472911
  C      -7.533211     -3.876554      3.757272
  C      -6.800053     -2.912309      2.942504
  O      -5.579045     -3.107722      2.620366
  C      -7.398723     -1.691570      2.393052
  F      -6.432212     -0.829524      1.968494
  S      -8.966569     -1.324230      2.123803
  C      -2.271127     -5.150853      5.568128
  C      -0.899832     -5.345183      5.854365
  C      -0.326001     -4.918830      7.042952
  C      -1.141534     -4.293340      7.982840
  F      -0.587985     -3.846532      9.138398
  C      -2.487819     -4.093779      7.764114
  C      -3.085513     -4.517457      6.560560
  C      -4.499814     -4.273479      6.330363
  O      -4.972112     -4.130277      5.124837
  C      -5.476590     -4.174854      7.388193
  F      -6.664759     -3.677671      6.919569
  S      -5.407168     -4.660096      8.959064
  H      -3.648884     -2.664432     -0.842124
  H      -2.863913     -0.441608     -1.523622
  H      -1.441214      0.319582      2.449191
  H      -7.289247     -7.130729      4.711114
  H      -9.445151     -6.600197      6.029382
  H      -9.132916     -2.580684      4.445009
  H      -0.250790     -5.795798      5.106478
  H       0.739511     -5.044659      7.234742
  H      -3.080241     -3.580470      8.517095
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.287327955958
  N      -3.261863     -3.854810      1.529520
  C      -3.309584     -4.750480      0.369903
  C      -2.874369     -6.112782      0.836550
  N      -3.722825     -6.485973      1.989877
  C      -4.995871     -7.071946      1.514727
  C      -5.973961     -6.993064      2.657356
  N      -5.914430     -5.628224      3.158023
  Mo     -4.157983     -4.536913      3.285864
  N      -2.786733     -5.589986      4.348782
  C      -2.045135     -6.687562      3.730827
  C      -3.009312     -7.452187      2.860507
  H      -1.629807     -7.360076      4.496435
  H      -1.193526     -6.309619      3.135635
  H      -3.742921     -7.965190      3.494065
  H      -2.498246     -8.206066      2.238780
  H      -6.990808     -7.239476      2.315130
  H      -5.713629     -7.743226      3.430206
  H      -5.356728     -6.470607      0.670629
  H      -4.832981     -8.106634      1.169065
  H      -2.624397     -4.403394     -0.416493
  H      -4.319859     -4.791442     -0.078101
  H      -1.829396     -6.068572      1.167386
  H      -2.961560     -6.873270      0.042910
  C      -2.964807     -2.544260      1.214463
  C      -3.163384     -2.057275     -0.110036
  C      -2.761931     -0.797305     -0.505678
  C      -2.125553      0.027365      0.431283
  F      -1.723172      1.265379      0.042194
  C      -1.940649     -0.362591      1.733602
  C      -2.378632     -1.637432      2.166410
  C      -2.344677     -2.004960      3.552090
  O      -3.166993     -2.909843      3.990207
  C      -1.479185     -1.393861      4.547021
  F      -1.916141     -1.662914      5.810215
  S      -0.069427     -0.574962      4.364980
  C      -7.060800     -5.205694      3.855739
  C      -7.724749     -6.126056      4.633934
  C      -8.910720     -5.865373      5.400498
  C      -9.327015     -4.507723      5.238215
  F     -10.439737     -4.110983      5.911711
  C      -8.691166     -3.567945      4.470460
  C      -7.526424     -3.865659      3.746069
  C      -6.777846     -2.893440      2.947812
  O      -5.559177     -3.108435      2.629586
  C      -7.340368     -1.641003      2.426841
  F      -6.350166     -0.815414      1.996937
  S      -8.898764     -1.192985      2.209150
  C      -2.281697     -5.155624      5.571716
  C      -0.907915     -5.346577      5.862867
  C      -0.332688     -4.923778      7.049683
  C      -1.151757     -4.306970      7.995753
  F      -0.599890     -3.867223      9.154851
  C      -2.496695     -4.110548      7.776678
  C      -3.096948     -4.526431      6.569423
  C      -4.508838     -4.278795      6.332537
  O      -4.979021     -4.173546      5.125935
  C      -5.496031     -4.141657      7.383587
  F      -6.680056     -3.680803      6.880721
  S      -5.443875     -4.555858      8.977810
  H      -3.689867     -2.673664     -0.836068
  H      -2.947528     -0.437920     -1.518210
  H      -1.482952      0.324277      2.442640
  H      -7.277440     -7.122626      4.686550
  H      -9.417024     -6.589234      6.033643
  H      -9.112237     -2.564896      4.447710
  H      -0.255384     -5.792750      5.114304
  H       0.734437     -5.046308      7.235761
  H      -3.091912     -3.608806      8.535717
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.287712898014
  N      -3.258844     -3.845341      1.533433
  C      -3.333112     -4.738984      0.372009
  C      -2.899989     -6.103371      0.827578
  N      -3.733016     -6.481774      1.988642
  C      -5.011892     -7.067992      1.531780
  C      -5.972452     -6.996209      2.687679
  N      -5.914601     -5.629267      3.185521
  Mo     -4.157458     -4.527191      3.293295
  N      -2.786846     -5.578728      4.344397
  C      -2.041426     -6.670600      3.715744
  C      -3.006439     -7.441123      2.854690
  H      -1.617664     -7.342281      4.477179
  H      -1.198290     -6.279036      3.118001
  H      -3.732765     -7.953945      3.496744
  H      -2.499087     -8.195539      2.230545
  H      -6.992020     -7.244148      2.354520
  H      -5.701569     -7.741517      3.460327
  H      -5.388386     -6.461892      0.697915
  H      -4.849681     -8.100080      1.178031
  H      -2.651027     -4.397812     -0.419849
  H      -4.350410     -4.761412     -0.059462
  H      -1.850588     -6.061373      1.145081
  H      -2.996459     -6.861858      0.033044
  C      -2.946058     -2.539375      1.215430
  C      -3.133800     -2.055943     -0.110380
  C      -2.713300     -0.801423     -0.506097
  C      -2.075464      0.018916      0.431208
  F      -1.657179      1.250295      0.039052
  C      -1.905083     -0.367542      1.737305
  C      -2.356256     -1.637493      2.169872
  C      -2.336293     -2.001178      3.556229
  O      -3.165328     -2.901371      3.991912
  C      -1.479924     -1.401114      4.565824
  F      -1.951208     -1.650367      5.821640
  S      -0.051595     -0.613613      4.407943
  C      -7.067750     -5.209825      3.872674
  C      -7.740083     -6.132078      4.640315
  C      -8.934328     -5.876309      5.389380
  C      -9.351142     -4.519722      5.224877
  F     -10.472406     -4.121714      5.888509
  C      -8.711674     -3.579182      4.463956
  C      -7.536151     -3.872055      3.750411
  C      -6.795184     -2.903013      2.947052
  O      -5.573508     -3.104483      2.630112
  C      -7.380283     -1.671170      2.407697
  F      -6.404787     -0.820560      1.983637
  S      -8.945252     -1.277654      2.152441
  C      -2.272604     -5.150464      5.568804
  C      -0.899561     -5.340996      5.852922
  C      -0.323017     -4.915032      7.039692
  C      -1.138444     -4.293938      7.983444
  F      -0.583492     -3.848857      9.138915
  C      -2.485137     -4.097364      7.767632
  C      -3.085689     -4.519545      6.564512
  C      -4.499765     -4.275553      6.335402
  O      -4.975105     -4.146414      5.130785
  C      -5.476861     -4.163144      7.393984
  F      -6.663511     -3.671994      6.918854
  S      -5.408313     -4.628299      8.971567
  H      -3.662863     -2.667258     -0.838087
  H      -2.887091     -0.441708     -1.520501
  H      -1.450049      0.317836      2.448370
  H      -7.293231     -7.128464      4.696180
  H      -9.449127     -6.601439      6.013979
  H      -9.136502     -2.577780      4.437008
  H      -0.250402     -5.788289      5.102904
  H       0.743745     -5.037521      7.226762
  H      -3.077648     -3.588940      8.523920
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.287766319443
  N      -3.268081     -3.834951      1.529714
  C      -3.374572     -4.723991      0.367161
  C      -2.931727     -6.090047      0.808151
  N      -3.741173     -6.474518      1.983738
  C      -5.021146     -7.075929      1.550130
  C      -5.964265     -7.004605      2.720338
  N      -5.918328     -5.630363      3.198344
  Mo     -4.163486     -4.516921      3.290255
  N      -2.787495     -5.563073      4.334342
  C      -2.029171     -6.639178      3.693688
  C      -2.989551     -7.423657      2.840162
  H      -1.585756     -7.306325      4.447787
  H      -1.199739     -6.229477      3.088800
  H      -3.700791     -7.950346      3.487783
  H      -2.476119     -8.167850      2.208877
  H      -6.985006     -7.271463      2.406016
  H      -5.670053     -7.735647      3.497995
  H      -5.415595     -6.478232      0.718539
  H      -4.854248     -8.108665      1.200550
  H      -2.711176     -4.383038     -0.440267
  H      -4.402762     -4.741672     -0.037422
  H      -1.876447     -6.047684      1.105588
  H      -3.042538     -6.845133      0.012374
  C      -2.932914     -2.534405      1.214457
  C      -3.114387     -2.042627     -0.109187
  C      -2.660487     -0.799625     -0.504241
  C      -1.996210      0.000564      0.432084
  F      -1.542952      1.219385      0.039340
  C      -1.836435     -0.390551      1.738120
  C      -2.323019     -1.647483      2.171003
  C      -2.327647     -2.006255      3.558361
  O      -3.179289     -2.890118      3.985731
  C      -1.480245     -1.415767      4.580834
  F      -1.987543     -1.636970      5.827993
  S      -0.028254     -0.668847      4.447452
  C      -7.070636     -5.212803      3.886031
  C      -7.735849     -6.131283      4.664675
  C      -8.927651     -5.873774      5.415735
  C      -9.351979     -4.520867      5.241750
  F     -10.471785     -4.122080      5.907898
  C      -8.721230     -3.584313      4.468971
  C      -7.547458     -3.879029      3.752250
  C      -6.817315     -2.915470      2.932870
  O      -5.595281     -3.107288      2.616067
  C      -7.419949     -1.699227      2.374469
  F      -6.456915     -0.836191      1.948715
  S      -8.989647     -1.341942      2.101302
  C      -2.276039     -5.137039      5.561226
  C      -0.900851     -5.312652      5.843259
  C      -0.329726     -4.889121      7.033708
  C      -1.152631     -4.286039      7.982330
  F      -0.603340     -3.843875      9.141639
  C      -2.501566     -4.103029      7.767364
  C      -3.096186     -4.521829      6.560388
  C      -4.511893     -4.283423      6.331316
  O      -4.984456     -4.127438      5.128916
  C      -5.490623     -4.200005      7.390616
  F      -6.677123     -3.696181      6.928463
  S      -5.420804     -4.709665      8.954207
  H      -3.663286     -2.637331     -0.835866
  H      -2.827820     -0.433336     -1.517335
  H      -1.363538      0.282378      2.449387
  H      -7.283874     -7.124825      4.728754
  H      -9.436121     -6.595282      6.049650
  H      -9.151088     -2.585283      4.435395
  H      -0.246192     -5.745306      5.089535
  H       0.738467     -4.999569      7.219881
  H      -3.099729     -3.606025      8.526737
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.287877909143
  N      -3.285093     -3.821613      1.526100
  C      -3.428134     -4.705282      0.363035
  C      -2.970126     -6.071817      0.786775
  N      -3.750992     -6.464616      1.978665
  C      -5.030704     -7.085025      1.571907
  C      -5.954867     -7.013831      2.756778
  N      -5.924684     -5.631897      3.212764
  Mo     -4.174414     -4.503275      3.286317
  N      -2.787499     -5.540358      4.321802
  C      -2.015258     -6.597909      3.667404
  C      -2.970377     -7.399885      2.824575
  H      -1.548176     -7.258843      4.412581
  H      -1.202976     -6.168332      3.052899
  H      -3.664191     -7.939948      3.480034
  H      -2.450865     -8.133770      2.186417
  H      -6.975568     -7.301949      2.461643
  H      -5.636672     -7.728673      3.540079
  H      -5.446309     -6.497795      0.743092
  H      -4.857070     -8.118339      1.227698
  H      -2.789211     -4.363133     -0.462991
  H      -4.468796     -4.720029     -0.007407
  H      -1.908682     -6.024718      1.060913
  H      -3.095184     -6.823743     -0.009694
  C      -2.918463     -2.529071      1.214350
  C      -3.091017     -2.026192     -0.106066
  C      -2.592301     -0.799989     -0.499849
  C      -1.893307     -0.028787      0.435285
  F      -1.393472      1.171451      0.042086
  C      -1.748059     -0.426135      1.741307
  C      -2.282031     -1.663687      2.174174
  C      -2.318194     -2.016078      3.562251
  O      -3.202262     -2.874398      3.979098
  C      -1.478807     -1.442077      4.599894
  F      -2.029112     -1.624878      5.835442
  S       0.002934     -0.752336      4.497118
  C      -7.077561     -5.218569      3.899789
  C      -7.735917     -6.134828      4.687540
  C      -8.926700     -5.878455      5.437517
  C      -9.361524     -4.530506      5.254695
  F     -10.482217     -4.133578      5.921445
  C      -8.739910     -3.596368      4.472250
  C      -7.565232     -3.889588      3.754367
  C      -6.847199     -2.930276      2.920509
  O      -5.624373     -3.110602      2.603742
  C      -7.468989     -1.731260      2.343941
  F      -6.520071     -0.855846      1.912189
  S      -9.043230     -1.411426      2.057430
  C      -2.278347     -5.116031      5.550715
  C      -0.900500     -5.273712      5.828501
  C      -0.333733     -4.852128      7.021989
  C      -1.163633     -4.269566      7.976794
  F      -0.619227     -3.830019      9.139274
  C      -2.515369     -4.102781      7.764503
  C      -3.105257     -4.518655      6.554742
  C      -4.523604     -4.290097      6.328421
  O      -4.997179     -4.111003      5.129906
  C      -5.501402     -4.237236      7.390167
  F      -6.691277     -3.726348      6.943226
  S      -5.424435     -4.786292      8.939550
  H      -3.666529     -2.597710     -0.830584
  H      -2.750724     -0.424421     -1.510906
  H      -1.251696      0.228972      2.453164
  H      -7.277616     -7.124721      4.760661
  H      -9.428390     -6.598109      6.078921
  H      -9.176680     -2.600603      4.431572
  H      -0.241310     -5.689273      5.069258
  H       0.736273     -4.947917      7.205464
  H      -3.119224     -3.618699      8.527665
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.288114966336
  N      -3.316057     -3.805283      1.523839
  C      -3.488792     -4.684404      0.360691
  C      -3.009073     -6.048345      0.767863
  N      -3.760820     -6.452221      1.973689
  C      -5.038566     -7.091552      1.591548
  C      -5.947749     -7.020437      2.786505
  N      -5.937180     -5.632012      3.223153
  Mo     -4.193384     -4.484543      3.282392
  N      -2.787153     -5.509338      4.307492
  C      -2.003014     -6.549444      3.641391
  C      -2.952994     -7.370438      2.811647
  H      -1.512716     -7.202912      4.378238
  H      -1.208223     -6.103316      3.015703
  H      -3.630846     -7.918524      3.477242
  H      -2.428534     -8.097645      2.170078
  H      -6.966134     -7.329162      2.503989
  H      -5.611446     -7.719929      3.576104
  H      -5.474564     -6.514452      0.765859
  H      -4.857361     -8.125111      1.252589
  H      -2.875986     -4.338250     -0.482600
  H      -4.540605     -4.701375      0.025427
  H      -1.942803     -5.988534      1.020387
  H      -3.142334     -6.798316     -0.028941
  C      -2.905176     -2.525193      1.214916
  C      -3.060894     -2.012377     -0.102924
  C      -2.504471     -0.810705     -0.496147
  C      -1.766619     -0.076533      0.438273
  F      -1.206707      1.096072      0.043867
  C      -1.644214     -0.478396      1.745727
  C      -2.238512     -1.687405      2.179158
  C      -2.312161     -2.030496      3.567306
  O      -3.236411     -2.854693      3.972487
  C      -1.479152     -1.479118      4.620404
  F      -2.070278     -1.621985      5.843346
  S       0.032355     -0.854740      4.550687
  C      -7.092834     -5.228615      3.908481
  C      -7.747739     -6.148931      4.696161
  C      -8.938336     -5.899807      5.442764
  C      -9.384211     -4.555879      5.262523
  F     -10.507562     -4.166493      5.930721
  C      -8.769750     -3.617992      4.480212
  C      -7.591469     -3.902963      3.761132
  C      -6.885244     -2.942614      2.921355
  O      -5.660308     -3.110914      2.605693
  C      -7.523402     -1.758066      2.333475
  F      -6.586702     -0.874196      1.890144
  S      -9.101437     -1.463961      2.046972
  C      -2.278951     -5.084506      5.537248
  C      -0.897446     -5.219821      5.806067
  C      -0.331440     -4.796941      6.999832
  C      -1.165793     -4.235560      7.962461
  F      -0.623253     -3.794874      9.124985
  C      -2.521453     -4.089385      7.757440
  C      -3.110667     -4.506572      6.548713
  C      -4.533689     -4.296973      6.330800
  O      -5.016427     -4.109994      5.138049
  C      -5.506088     -4.273446      7.398438
  F      -6.706837     -3.772288      6.965484
  S      -5.411549     -4.840667      8.939240
  H      -3.666815     -2.555722     -0.824176
  H      -2.647373     -0.425782     -1.505903
  H      -1.120577      0.153726      2.458788
  H      -7.284485     -7.135914      4.773128
  H      -9.434282     -6.623702      6.083956
  H      -9.212613     -2.624931      4.439050
  H      -0.236794     -5.617004      5.038481
  H       0.741097     -4.874367      7.176598
  H      -3.129719     -3.618344      8.525193
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7472.715264434402
  N      -3.348877     -3.791832      1.522882
  C      -3.544080     -4.666786      0.358999
  C      -3.042071     -6.027663      0.752353
  N      -3.769695     -6.441086      1.969082
  C      -5.043035     -7.099321      1.605638
  C      -5.943397     -7.027689      2.806521
  N      -5.952033     -5.633910      3.225798
  Mo     -4.215002     -4.469371      3.277188
  N      -2.787023     -5.480415      4.294406
  C      -1.993138     -6.504620      3.618222
  C      -2.939461     -7.343133      2.801407
  H      -1.480844     -7.150492      4.346927
  H      -1.214977     -6.045634      2.980761
  H      -3.603018     -7.896473      3.477212
  H      -2.411109     -8.065911      2.158073
  H      -6.958281     -7.355642      2.532559
  H      -5.593647     -7.713340      3.602599
  H      -5.495507     -6.534368      0.780191
  H      -4.852703     -8.133355      1.273542
  H      -2.956388     -4.314789     -0.498830
  H      -4.604406     -4.691098      0.053489
  H      -1.972549     -5.954207      0.987169
  H      -3.179810     -6.776768     -0.044431
  C      -2.895970     -2.524757      1.218107
  C      -3.033353     -2.000801     -0.097225
  C      -2.424432     -0.823816     -0.487297
  C      -1.652945     -0.127192      0.449028
  F      -1.037101      1.017583      0.056731
  C      -1.552830     -0.534459      1.756814
  C      -2.203163     -1.714757      2.188453
  C      -2.312996     -2.048399      3.576060
  O      -3.278607     -2.834955      3.967088
  C      -1.483946     -1.518224      4.641566
  F      -2.107635     -1.621930      5.852620
  S       0.050608     -0.949895      4.599239
  C      -7.109649     -5.240110      3.910760
  C      -7.760480     -6.164949      4.698736
  C      -8.951904     -5.922691      5.442172
  C      -9.409962     -4.583310      5.263859
  F     -10.536630     -4.203733      5.931810
  C      -8.801627     -3.640890      4.482487
  C      -7.619505     -3.917721      3.764068
  C      -6.920628     -2.953403      2.923966
  O      -5.693954     -3.113661      2.609956
  C      -7.566220     -1.774546      2.332548
  F      -6.634455     -0.890452      1.878934
  S      -9.146256     -1.483986      2.055721
  C      -2.278833     -5.052231      5.522236
  C      -0.893218     -5.165881      5.780557
  C      -0.324774     -4.739900      6.971939
  C      -1.161077     -4.197752      7.943746
  F      -0.617783     -3.754790      9.104780
  C      -2.520364     -4.072316      7.748781
  C      -3.112492     -4.491900      6.542552
  C      -4.540071     -4.302426      6.335240
  O      -5.035706     -4.123898      5.147867
  C      -5.504619     -4.293234      7.411546
  F      -6.716954     -3.812343      6.985722
  S      -5.392504     -4.854692      8.952805
  H      -3.665745     -2.515634     -0.816794
  H      -2.551409     -0.429158     -1.495403
  H      -1.004334      0.073389      2.472438
  H      -7.291990     -7.148997      4.779124
  H      -9.441944     -6.651246      6.082818
  H      -9.250270     -2.650438      4.440170
  H      -0.233223     -5.547770      5.004577
  H       0.750360     -4.799805      7.139490
  H      -3.131078     -3.614631      8.522742
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.288601925665
  N      -3.381712     -3.777818      1.521696
  C      -3.599432     -4.648768      0.357568
  C      -3.075143     -6.006403      0.736707
  N      -3.778276     -6.429195      1.964050
  C      -5.046677     -7.106363      1.619491
  C      -5.938194     -7.034121      2.826333
  N      -5.966480     -5.635426      3.228109
  Mo     -4.236634     -4.453593      3.271309
  N      -2.786891     -5.450440      4.280395
  C      -1.983692     -6.458613      3.594131
  C      -2.925908     -7.314690      2.790420
  H      -1.449550     -7.096377      4.314414
  H      -1.222611     -5.987120      2.945006
  H      -3.574973     -7.872997      3.476365
  H      -2.393700     -8.033031      2.145341
  H      -6.949166     -7.381392      2.561185
  H      -5.575024     -7.705540      3.628713
  H      -5.515639     -6.553926      0.794555
  H      -4.846965     -8.140689      1.294224
  H      -3.037367     -4.291055     -0.514176
  H      -4.667376     -4.680737      0.082055
  H      -2.002856     -5.919053      0.953773
  H      -3.217275     -6.754706     -0.059986
  C      -2.887356     -2.524928      1.221471
  C      -3.005448     -1.989241     -0.090792
  C      -2.344580     -0.839077     -0.476367
  C      -1.541155     -0.182805      0.462686
  F      -0.870205      0.931530      0.073631
  C      -1.463754     -0.595567      1.770457
  C      -2.169239     -1.744677      2.199070
  C      -2.314739     -2.068150      3.585718
  O      -3.320958     -2.814780      3.960116
  C      -1.490241     -1.560332      4.664050
  F      -2.144619     -1.623937      5.862012
  S       0.065174     -1.050000      4.650447
  C      -7.125897     -5.251277      3.912858
  C      -7.772439     -6.180645      4.701269
  C      -8.964524     -5.945314      5.441736
  C      -9.434851     -4.610634      5.265409
  F     -10.564656     -4.240966      5.933309
  C      -8.832876     -3.663690      4.484862
  C      -7.647069     -3.932252      3.766895
  C      -6.955787     -2.963910      2.926375
  O      -5.727453     -3.116008      2.613800
  C      -7.608930     -1.790811      2.331603
  F      -6.682237     -0.906597      1.867500
  S      -9.190936     -1.503666      2.064813
  C      -2.278728     -5.018740      5.506213
  C      -0.889417     -5.110431      5.754037
  C      -0.318587     -4.681100      6.942949
  C      -1.156452     -4.158256      7.923842
  F      -0.612417     -3.712832      9.083313
  C      -2.518991     -4.053834      7.738939
  C      -3.114047     -4.476076      6.535320
  C      -4.545916     -4.307044      6.338684
  O      -5.054327     -4.137465      5.156778
  C      -5.502287     -4.312045      7.423640
  F      -6.725942     -3.851965      7.004972
  S      -5.372610     -4.867157      8.965341
  H      -3.662933     -2.473443     -0.809256
  H      -2.454450     -0.434548     -1.482265
  H      -0.891285     -0.013918      2.489224
  H      -7.298674     -7.161694      4.785025
  H      -9.448448     -6.678504      6.081936
  H      -9.287348     -2.675906      4.441467
  H      -0.230431     -5.477033      4.969756
  H       0.758783     -4.723254      7.101305
  H      -3.131898     -3.609576      8.519065
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670616-u9Of/orca E -7487.288936268298
  N      -3.415088     -3.766771      1.520920
  C      -3.644165     -4.634136      0.354675
  C      -3.100603     -5.988327      0.723709
  N      -3.785684     -6.418976      1.957302
  C      -5.048766     -7.110903      1.624766
  C      -5.937537     -7.038922      2.833297
  N      -5.984497     -5.636464      3.221853
  Mo     -4.258806     -4.439461      3.266428
  N      -2.786629     -5.423810      4.266986
  C      -1.976523     -6.418890      3.572306
  C      -2.916967     -7.289502      2.780428
  H      -1.424269     -7.049509      4.285442
  H      -1.230088     -5.938159      2.912893
  H      -3.553374     -7.849923      3.476667
  H      -2.382585     -8.006342      2.135277
  H      -6.943807     -7.402863      2.572145
  H      -5.565315     -7.697786      3.641951
  H      -5.529465     -6.570450      0.798396
  H      -4.840376     -8.145500      1.305511
  H      -3.100698     -4.269645     -0.525283
  H      -4.716194     -4.675816      0.098158
  H      -2.026723     -5.888940      0.927469
  H      -3.243618     -6.736428     -0.073156
  C      -2.877545     -2.530919      1.223396
  C      -2.967263     -1.992025     -0.090143
  C      -2.261279     -0.867835     -0.471505
  C      -1.440194     -0.242390      0.474030
  F      -0.720381      0.842939      0.089843
  C      -1.391236     -0.653930      1.783212
  C      -2.145740     -1.773049      2.208701
  C      -2.328348     -2.079176      3.594225
  O      -3.368232     -2.793357      3.953007
  C      -1.518310     -1.571866      4.681598
  F      -2.202668     -1.593607      5.864057
  S       0.047752     -1.091074      4.695580
  C      -7.143612     -5.262996      3.909754
  C      -7.786103     -6.198677      4.697111
  C      -8.976044     -5.968317      5.440281
  C      -9.455152     -4.636027      5.273521
  F     -10.584129     -4.277018      5.946904
  C      -8.858640     -3.682699      4.496096
  C      -7.672670     -3.944881      3.774227
  C      -6.986474     -2.969636      2.938122
  O      -5.756117     -3.117116      2.627550
  C      -7.639914     -1.794679      2.347458
  F      -6.712076     -0.916669      1.873995
  S      -9.222376     -1.490782      2.099853
  C      -2.278097     -4.989208      5.490465
  C      -0.885398     -5.060651      5.727568
  C      -0.311286     -4.629017      6.913778
  C      -1.149389     -4.124979      7.904465
  F      -0.603810     -3.677381      9.062249
  C      -2.514813     -4.041061      7.730942
  C      -3.113825     -4.465199      6.529620
  C      -4.550109     -4.317564      6.344585
  O      -5.072324     -4.172231      5.168001
  C      -5.498717     -4.328209      7.438860
  F      -6.733197     -3.896584      7.021214
  S      -5.354905     -4.863635      8.986027
  H      -3.638748     -2.452885     -0.811346
  H      -2.348645     -0.459367     -1.478649
  H      -0.803441     -0.093312      2.506691
  H      -7.309699     -7.178454      4.778923
  H      -9.454395     -6.706941      6.078733
  H      -9.314891     -2.695532      4.457304
  H      -0.228085     -5.413166      4.935235
  H       0.768018     -4.654732      7.062628
  H      -3.128440     -3.611192      8.518581
